# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_db787
_database_code_depnum_ccdc_archive 'CCDC 1963949'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-04
_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         'C49 H30 B3 F15 N9 Sc, 2(C5 H12)'
_chemical_formula_sum            'C59 H54 B3 F15 N9 Sc'
_chemical_formula_weight         1251.50
_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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.5248(5)
_cell_length_b                   15.1903(6)
_cell_length_c                   17.3439(5)
_cell_angle_alpha                96.529(3)
_cell_angle_beta                 108.041(2)
_cell_angle_gamma                106.308(3)
_cell_volume                     2937.60(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2986
_cell_measurement_theta_min      3.913
_cell_measurement_theta_max      68.278
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.906
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0389 before and 0.0281 after correction.
The Ratio of minimum to maximum transmission is 0.8247.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10983
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         70.154
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10983
_reflns_number_gt                10082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+1.1755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10983
_refine_ls_number_parameters     890
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.66390(2) 0.58695(2) 0.26219(2) 0.02546(8) Uani 1 1 d . . . . .
F1 F 0.67516(10) 0.52051(7) 0.37464(6) 0.0395(2) Uani 1 1 d . . . . .
F2 F 0.62249(10) 0.53895(8) 0.51153(7) 0.0451(2) Uani 1 1 d . . . . .
F3 F 0.56923(11) 0.38884(9) 0.58344(7) 0.0517(3) Uani 1 1 d . . . . .
F4 F 0.57330(14) 0.22067(9) 0.51376(8) 0.0624(3) Uani 1 1 d . . . . .
F5 F 0.62622(13) 0.20090(8) 0.37756(8) 0.0560(3) Uani 1 1 d . . . . .
F6 F 0.78883(9) 0.38698(8) 0.16205(6) 0.0422(2) Uani 1 1 d . . . . .
F7 F 1.01922(10) 0.45063(10) 0.18427(7) 0.0550(3) Uani 1 1 d . . . . .
F8 F 1.18689(10) 0.47836(10) 0.33731(8) 0.0567(3) Uani 1 1 d . . . . .
F9 F 1.11659(9) 0.43681(9) 0.46635(7) 0.0519(3) Uani 1 1 d . . . . .
F10 F 0.88855(9) 0.38114(9) 0.44733(6) 0.0465(3) Uani 1 1 d . . . . .
F11 F 0.77715(12) 0.19848(9) 0.23738(10) 0.0665(4) Uani 1 1 d . . . . .
F12 F 0.64780(17) 0.03481(10) 0.13296(11) 0.0842(5) Uani 1 1 d . . . . .
F13 F 0.40945(17) -0.01105(10) 0.05814(10) 0.0894(5) Uani 1 1 d . . . . .
F14 F 0.30161(12) 0.11476(11) 0.08963(10) 0.0804(5) Uani 1 1 d . . . . .
F15 F 0.42967(10) 0.28123(9) 0.19272(9) 0.0592(3) Uani 1 1 d . . . . .
N4 N 0.64778(12) 0.51370(9) 0.13955(8) 0.0290(3) Uani 1 1 d . . . . .
N5 N 0.72741(12) 0.55069(9) 0.10283(8) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.85394(12) 0.62237(9) 0.29494(8) 0.0296(3) Uani 1 1 d . . . . .
N3 N 0.90146(11) 0.64778(9) 0.23627(8) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.67395(11) 0.70588(9) 0.19662(8) 0.0258(3) Uani 1 1 d . . . . .
N8 N 0.68532(12) 0.69875(9) 0.36322(8) 0.0310(3) Uani 1 1 d . . . . .
N9 N 0.61194(12) 0.75138(9) 0.34794(8) 0.0283(3) Uani 1 1 d . . . . .
N6 N 0.47388(12) 0.56204(9) 0.23403(9) 0.0307(3) Uani 1 1 d . . . . .
N7 N 0.43154(11) 0.63595(9) 0.22769(8) 0.0284(3) Uani 1 1 d . . . . .
C9 C 0.56514(15) 0.43695(11) 0.08436(10) 0.0334(3) Uani 1 1 d . . . . .
H9 H 0.4994 0.3966 0.0938 0.040 Uiso 1 1 calc R U . . .
C10 C 0.58854(15) 0.42468(12) 0.01239(11) 0.0371(4) Uani 1 1 d . . . . .
H10 H 0.5439 0.3761 -0.0362 0.045 Uiso 1 1 calc R U . . .
C11 C 0.69076(15) 0.49811(12) 0.02595(10) 0.0336(3) Uani 1 1 d . . . . .
H11 H 0.7293 0.5098 -0.0130 0.040 Uiso 1 1 calc R U . . .
C6 C 0.94534(15) 0.63152(12) 0.36442(11) 0.0355(4) Uani 1 1 d . . . . .
H6 H 0.9378 0.6182 0.4151 0.043 Uiso 1 1 calc R U . . .
C7 C 1.05140(15) 0.66288(13) 0.35177(11) 0.0404(4) Uani 1 1 d . . . . .
H7 H 1.1293 0.6753 0.3907 0.049 Uiso 1 1 calc R U . . .
C8 C 1.02055(15) 0.67231(12) 0.27074(11) 0.0368(4) Uani 1 1 d . . . . .
H8 H 1.0749 0.6930 0.2433 0.044 Uiso 1 1 calc R U . . .
C18 C 0.91948(14) 0.68039(11) 0.10041(10) 0.0311(3) Uani 1 1 d . . . . .
C23 C 0.96115(15) 0.61454(12) 0.06695(11) 0.0353(3) Uani 1 1 d . . . . .
H23 H 0.9228 0.5496 0.0624 0.042 Uiso 1 1 calc R U . . .
C22 C 1.05670(16) 0.64104(13) 0.04015(11) 0.0404(4) Uani 1 1 d . . . . .
H22 H 1.0804 0.5938 0.0164 0.048 Uiso 1 1 calc R U . . .
C21 C 1.11813(16) 0.73443(14) 0.04718(12) 0.0416(4) Uani 1 1 d . . . . .
C20 C 1.08020(17) 0.80107(14) 0.08214(13) 0.0445(4) Uani 1 1 d . . . . .
H20 H 1.1212 0.8660 0.0887 0.053 Uiso 1 1 calc R U . . .
C19 C 0.98334(16) 0.77457(12) 0.10765(12) 0.0390(4) Uani 1 1 d . . . . .
H19 H 0.9596 0.8222 0.1309 0.047 Uiso 1 1 calc R U . . .
C24 C 1.2240(2) 0.76275(19) 0.01961(17) 0.0613(6) Uani 1 1 d . . . . .
H24A H 1.2457 0.7074 0.0060 0.092 Uiso 1 1 calc R U . . .
H24B H 1.2916 0.8098 0.0646 0.092 Uiso 1 1 calc R U . . .
H24C H 1.2033 0.7895 -0.0296 0.092 Uiso 1 1 calc R U . . .
C5 C 0.73977(13) 0.71613(10) 0.14637(9) 0.0278(3) Uani 1 1 d . . . . .
C4 C 0.72138(15) 0.77195(12) 0.08837(10) 0.0338(3) Uani 1 1 d . . . . .
H4 H 0.7666 0.7794 0.0531 0.041 Uiso 1 1 calc R U . . .
C3 C 0.63788(16) 0.81637(12) 0.08198(11) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.6240 0.8532 0.0416 0.044 Uiso 1 1 calc R U . . .
C2 C 0.57464(15) 0.80678(11) 0.13488(10) 0.0319(3) Uani 1 1 d . . . . .
H2 H 0.5169 0.8371 0.1307 0.038 Uiso 1 1 calc R U . . .
C1 C 0.59474(13) 0.75315(10) 0.19418(9) 0.0270(3) Uani 1 1 d . . . . .
C15 C 0.75350(16) 0.72818(12) 0.44401(10) 0.0370(4) Uani 1 1 d . . . . .
H15 H 0.8127 0.7034 0.4719 0.044 Uiso 1 1 calc R U . . .
C16 C 0.72562(17) 0.79957(13) 0.48102(11) 0.0412(4) Uani 1 1 d . . . . .
H16 H 0.7607 0.8327 0.5375 0.049 Uiso 1 1 calc R U . . .
C17 C 0.63619(16) 0.81233(12) 0.41850(10) 0.0353(3) Uani 1 1 d . . . . .
H17 H 0.5977 0.8571 0.4243 0.042 Uiso 1 1 calc R U . . .
C12 C 0.37847(15) 0.48347(12) 0.19962(11) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.3815 0.4214 0.1964 0.042 Uiso 1 1 calc R U . . .
C13 C 0.27573(15) 0.50495(13) 0.16974(11) 0.0367(4) Uani 1 1 d . . . . .
H13 H 0.1966 0.4625 0.1426 0.044 Uiso 1 1 calc R U . . .
C14 C 0.31349(14) 0.60216(12) 0.18804(10) 0.0330(3) Uani 1 1 d . . . . .
H14 H 0.2633 0.6391 0.1745 0.040 Uiso 1 1 calc R U . . .
C25 C 0.45501(14) 0.81624(11) 0.26849(10) 0.0314(3) Uani 1 1 d . . . . .
C30 C 0.50569(17) 0.91041(12) 0.26697(12) 0.0391(4) Uani 1 1 d . . . . .
H30 H 0.5737 0.9277 0.2513 0.047 Uiso 1 1 calc R U . . .
C29 C 0.46034(19) 0.97941(13) 0.28742(13) 0.0480(5) Uani 1 1 d . . . . .
H29 H 0.4972 1.0423 0.2849 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3619(2) 0.95798(15) 0.31144(15) 0.0522(5) Uani 1 1 d . . . . .
C27 C 0.31223(18) 0.86581(15) 0.31553(14) 0.0503(5) Uani 1 1 d . . . . .
H27 H 0.2455 0.8493 0.3326 0.060 Uiso 1 1 calc R U . . .
C26 C 0.35806(16) 0.79697(13) 0.29514(12) 0.0387(4) Uani 1 1 d . . . . .
H26 H 0.3223 0.7346 0.2995 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3136(3) 1.0339(2) 0.3348(2) 0.0884(10) Uani 1 1 d . . . . .
H31A H 0.2623 1.0453 0.2843 0.133 Uiso 1 1 calc R U . . .
H31B H 0.3801 1.0919 0.3655 0.133 Uiso 1 1 calc R U . . .
H31C H 0.2673 1.0134 0.3698 0.133 Uiso 1 1 calc R U . . .
C32 C 0.64830(14) 0.35829(11) 0.36708(10) 0.0305(3) Uani 1 1 d . . . . .
C33 C 0.64467(14) 0.44061(11) 0.40611(10) 0.0306(3) Uani 1 1 d . . . . .
C34 C 0.61920(14) 0.45451(12) 0.47706(11) 0.0340(3) Uani 1 1 d . . . . .
C35 C 0.59344(16) 0.37925(13) 0.51381(11) 0.0386(4) Uani 1 1 d . . . . .
C36 C 0.59544(17) 0.29415(13) 0.47800(12) 0.0414(4) Uani 1 1 d . . . . .
C37 C 0.62214(16) 0.28549(12) 0.40699(11) 0.0371(4) Uani 1 1 d . . . . .
C38 C 0.82582(14) 0.38482(11) 0.30356(10) 0.0312(3) Uani 1 1 d . . . . .
C39 C 0.86758(15) 0.40220(12) 0.23981(10) 0.0337(3) Uani 1 1 d . . . . .
C40 C 0.98591(16) 0.43279(14) 0.24897(12) 0.0390(4) Uani 1 1 d . . . . .
C41 C 1.07103(16) 0.44591(14) 0.32596(12) 0.0409(4) Uani 1 1 d . . . . .
C42 C 1.03457(16) 0.42652(13) 0.39090(11) 0.0385(4) Uani 1 1 d . . . . .
C43 C 0.91467(15) 0.39755(12) 0.37917(11) 0.0347(3) Uani 1 1 d . . . . .
C44 C 0.61036(16) 0.25000(12) 0.22000(11) 0.0360(4) Uani 1 1 d . . . . .
C45 C 0.65962(19) 0.18279(14) 0.20159(13) 0.0457(4) Uani 1 1 d . . . . .
C46 C 0.5939(2) 0.09666(15) 0.14762(14) 0.0565(5) Uani 1 1 d . . . . .
C47 C 0.4737(2) 0.07317(15) 0.10993(13) 0.0592(6) Uani 1 1 d . . . . .
C48 C 0.4198(2) 0.13608(16) 0.12601(13) 0.0547(5) Uani 1 1 d . . . . .
C49 C 0.48857(17) 0.22201(14) 0.17958(12) 0.0433(4) Uani 1 1 d . . . . .
B1 B 0.82340(16) 0.65079(12) 0.14514(11) 0.0283(3) Uani 1 1 d . . . . .
B2 B 0.52166(15) 0.74087(12) 0.25828(11) 0.0284(3) Uani 1 1 d . . . . .
B3 B 0.68253(16) 0.35262(13) 0.28369(11) 0.0312(4) Uani 1 1 d . . . . .
H3A H 0.6479(15) 0.4135(12) 0.2518(10) 0.023(4) Uiso 1 1 d . . . . .
C1B C 0.227(2) 0.2578(16) 0.3025(12) 0.201(15) Uani 0.359(8) 1 d D U P A 2
H1BA H 0.2608 0.2450 0.2604 0.301 Uiso 0.359(8) 1 calc R U P A 2
H1BB H 0.2532 0.2270 0.3480 0.301 Uiso 0.359(8) 1 calc R U P A 2
H1BC H 0.2531 0.3257 0.3242 0.301 Uiso 0.359(8) 1 calc R U P A 2
C2B C 0.094(2) 0.2203(16) 0.2640(11) 0.284(15) Uani 0.359(8) 1 d D U P A 2
H2BA H 0.0611 0.2674 0.2832 0.341 Uiso 0.359(8) 1 calc R U P A 2
H2BB H 0.0636 0.1627 0.2834 0.341 Uiso 0.359(8) 1 calc R U P A 2
C3B C 0.0474(16) 0.1971(8) 0.1689(9) 0.170(7) Uani 0.359(8) 1 d D U P A 2
H3BA H 0.1050 0.2385 0.1491 0.204 Uiso 0.359(8) 1 calc R U P A 2
H3BB H -0.0295 0.2082 0.1470 0.204 Uiso 0.359(8) 1 calc R U P A 2
C4B C 0.0305(11) 0.0936(10) 0.1368(10) 0.145(6) Uani 0.359(8) 1 d D U P A 2
H4BA H 0.0725 0.0902 0.0973 0.174 Uiso 0.359(8) 1 calc R U P A 2
H4BB H 0.0666 0.0675 0.1841 0.174 Uiso 0.359(8) 1 calc R U P A 2
C5B C -0.0986(12) 0.0354(11) 0.0943(18) 0.128(8) Uani 0.359(8) 1 d D U P A 2
H5BA H -0.1396 0.0357 0.1341 0.192 Uiso 0.359(8) 1 calc R U P A 2
H5BB H -0.1056 -0.0293 0.0729 0.192 Uiso 0.359(8) 1 calc R U P A 2
H5BC H -0.1350 0.0619 0.0481 0.192 Uiso 0.359(8) 1 calc R U P A 2
C1S C 0.2695(8) 0.2903(6) 0.3164(5) 0.095(2) Uani 0.641(8) 1 d D U P A 1
H1SA H 0.2349 0.2903 0.3599 0.142 Uiso 0.641(8) 1 calc R U P A 1
H1SB H 0.3247 0.3534 0.3233 0.142 Uiso 0.641(8) 1 calc R U P A 1
H1SC H 0.3127 0.2453 0.3206 0.142 Uiso 0.641(8) 1 calc R U P A 1
C2S C 0.1684(4) 0.2618(3) 0.2297(3) 0.0735(15) Uani 0.641(8) 1 d D U P A 1
H2SA H 0.1152 0.2992 0.2298 0.088 Uiso 0.641(8) 1 calc R U P A 1
H2SB H 0.2039 0.2769 0.1871 0.088 Uiso 0.641(8) 1 calc R U P A 1
C3S C 0.0974(5) 0.1611(3) 0.2071(3) 0.0952(19) Uani 0.641(8) 1 d D U P A 1
H3SA H 0.0726 0.1448 0.2540 0.114 Uiso 0.641(8) 1 calc R U P A 1
H3SB H 0.1495 0.1246 0.2002 0.114 Uiso 0.641(8) 1 calc R U P A 1
C4S C -0.0109(7) 0.1302(4) 0.1302(5) 0.126(3) Uani 0.641(8) 1 d D U P A 1
H4SA H 0.0079 0.1631 0.0875 0.151 Uiso 0.641(8) 1 calc R U P A 1
H4SB H -0.0743 0.1489 0.1427 0.151 Uiso 0.641(8) 1 calc R U P A 1
C5S C -0.0572(11) 0.0258(6) 0.0952(11) 0.166(6) Uani 0.641(8) 1 d D U P A 1
H5SA H -0.0628 -0.0076 0.1397 0.249 Uiso 0.641(8) 1 calc R U P A 1
H5SB H -0.0027 0.0087 0.0710 0.249 Uiso 0.641(8) 1 calc R U P A 1
H5SC H -0.1363 0.0083 0.0520 0.249 Uiso 0.641(8) 1 calc R U P A 1
C6B C 0.8071(13) 0.0958(9) 0.4737(7) 0.211(9) Uani 0.499(8) 1 d D U P B 5
H6BA H 0.7241 0.0743 0.4355 0.317 Uiso 0.499(8) 1 calc R U P B 5
H6BB H 0.8236 0.1546 0.5121 0.317 Uiso 0.499(8) 1 calc R U P B 5
H6BC H 0.8204 0.0479 0.5054 0.317 Uiso 0.499(8) 1 calc R U P B 5
C7B C 0.8905(14) 0.1124(9) 0.4240(13) 0.216(9) Uani 0.499(8) 1 d D U P B 5
H7BA H 0.9745 0.1325 0.4621 0.259 Uiso 0.499(8) 1 calc R U P B 5
H7BB H 0.8799 0.1626 0.3937 0.259 Uiso 0.499(8) 1 calc R U P B 5
C8B C 0.8599(10) 0.0191(11) 0.3612(9) 0.212(8) Uani 0.499(8) 1 d D U P B 5
H8BA H 0.7978 -0.0312 0.3701 0.255 Uiso 0.499(8) 1 calc R U P B 5
H8BB H 0.8271 0.0276 0.3039 0.255 Uiso 0.499(8) 1 calc R U P B 5
C9B C 0.9649(10) -0.0105(9) 0.3699(8) 0.170(6) Uani 0.499(8) 1 d D U P B 5
H9BA H 0.9908 -0.0259 0.4252 0.204 Uiso 0.499(8) 1 calc R U P B 5
H9BB H 1.0302 0.0439 0.3694 0.204 Uiso 0.499(8) 1 calc R U P B 5
C10B C 0.9502(11) -0.0916(11) 0.3066(9) 0.146(7) Uani 0.499(8) 1 d D U P B 5
H10A H 0.9261 -0.0774 0.2514 0.219 Uiso 0.499(8) 1 calc R U P B 5
H10B H 0.8889 -0.1473 0.3082 0.219 Uiso 0.499(8) 1 calc R U P B 5
H10C H 1.0259 -0.1036 0.3185 0.219 Uiso 0.499(8) 1 calc R U P B 5
C6S C 0.9825(9) -0.0972(8) 0.3286(8) 0.100(4) Uani 0.501(8) 1 d D U P B 3
H6SA H 1.0115 -0.0695 0.2875 0.150 Uiso 0.501(8) 1 calc R U P B 3
H6SB H 0.9523 -0.1659 0.3105 0.150 Uiso 0.501(8) 1 calc R U P B 3
H6SC H 1.0480 -0.0785 0.3825 0.150 Uiso 0.501(8) 1 calc R U P B 3
C7S C 0.8839(6) -0.0632(4) 0.3368(5) 0.092(2) Uani 0.501(8) 1 d D U P B 3
H7SA H 0.8258 -0.0708 0.2806 0.111 Uiso 0.501(8) 1 calc R U P B 3
H7SB H 0.8418 -0.1028 0.3670 0.111 Uiso 0.501(8) 1 calc R U P B 3
C8S C 0.9277(7) 0.0369(5) 0.3814(5) 0.095(3) Uani 0.501(8) 1 d D U P B 3
H8SA H 0.9562 0.0772 0.3459 0.114 Uiso 0.501(8) 1 calc R U P B 3
H8SB H 0.9965 0.0468 0.4328 0.114 Uiso 0.501(8) 1 calc R U P B 3
C9S C 0.8330(6) 0.0681(5) 0.4046(6) 0.095(3) Uani 0.501(8) 1 d D U P B 3
H9SA H 0.7653 0.0626 0.3539 0.114 Uiso 0.501(8) 1 calc R U P B 3
H9SB H 0.8025 0.0285 0.4398 0.114 Uiso 0.501(8) 1 calc R U P B 3
C10S C 0.8945(10) 0.1703(6) 0.4520(7) 0.139(5) Uani 0.501(8) 1 d D U P B 3
H10D H 0.9451 0.2043 0.4243 0.208 Uiso 0.501(8) 1 calc R U P B 3
H10E H 0.9436 0.1727 0.5090 0.208 Uiso 0.501(8) 1 calc R U P B 3
H10F H 0.8342 0.1994 0.4531 0.208 Uiso 0.501(8) 1 calc R U P B 3


_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 N2 2.1567(13) . ?
Sc1 N6 2.1858(14) . ?
Sc1 N8 2.1914(14) . ?
Sc1 N4 2.2075(13) . ?
Sc1 N1 2.2363(12) . ?
Sc1 F1 2.2801(10) . ?
F1 C33 1.3915(18) . ?
F2 C34 1.336(2) . ?
F3 C35 1.335(2) . ?
F4 C36 1.341(2) . ?
F5 C37 1.348(2) . ?
F6 C39 1.3499(19) . ?
F7 C40 1.343(2) . ?
F8 C41 1.337(2) . ?
F9 C42 1.350(2) . ?
F10 C43 1.352(2) . ?
F11 C45 1.346(2) . ?
F12 C46 1.346(3) . ?
F13 C47 1.343(2) . ?
F14 C48 1.342(3) . ?
F15 C49 1.355(2) . ?
N4 C9 1.342(2) . ?
N4 N5 1.3697(18) . ?
N5 C11 1.341(2) . ?
N5 B1 1.571(2) . ?
N2 C6 1.342(2) . ?
N2 N3 1.3689(18) . ?
N3 C8 1.344(2) . ?
N3 B1 1.594(2) . ?
N1 C5 1.367(2) . ?
N1 C1 1.372(2) . ?
N8 C15 1.340(2) . ?
N8 N9 1.3653(18) . ?
N9 C17 1.342(2) . ?
N9 B2 1.573(2) . ?
N6 C12 1.343(2) . ?
N6 N7 1.3711(18) . ?
N7 C14 1.336(2) . ?
N7 B2 1.588(2) . ?
C9 C10 1.372(3) . ?
C10 C11 1.375(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.373(3) . ?
C18 C19 1.399(2) . ?
C18 C23 1.399(2) . ?
C18 B1 1.614(2) . ?
C23 C22 1.388(2) . ?
C22 C21 1.382(3) . ?
C21 C20 1.388(3) . ?
C21 C24 1.514(2) . ?
C20 C19 1.389(2) . ?
C5 C4 1.394(2) . ?
C5 B1 1.636(2) . ?
C4 C3 1.379(2) . ?
C3 C2 1.381(2) . ?
C2 C1 1.389(2) . ?
C1 B2 1.640(2) . ?
C15 C16 1.379(3) . ?
C16 C17 1.373(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.383(2) . ?
C25 C26 1.397(2) . ?
C25 C30 1.400(2) . ?
C25 B2 1.619(2) . ?
C30 C29 1.386(3) . ?
C29 C28 1.386(3) . ?
C28 C27 1.383(3) . ?
C28 C31 1.515(3) . ?
C27 C26 1.388(3) . ?
C32 C33 1.372(2) . ?
C32 C37 1.386(2) . ?
C32 B3 1.631(2) . ?
C33 C34 1.372(2) . ?
C34 C35 1.380(2) . ?
C35 C36 1.379(3) . ?
C36 C37 1.374(3) . ?
C38 C39 1.383(2) . ?
C38 C43 1.383(2) . ?
C38 B3 1.632(2) . ?
C39 C40 1.374(2) . ?
C40 C41 1.378(3) . ?
C41 C42 1.372(3) . ?
C42 C43 1.382(2) . ?
C44 C49 1.380(3) . ?
C44 C45 1.388(3) . ?
C44 B3 1.633(3) . ?
C45 C46 1.380(3) . ?
C46 C47 1.363(4) . ?
C47 C48 1.365(4) . ?
C48 C49 1.381(3) . ?
C1B C2B 1.497(10) . ?
C2B C3B 1.530(10) . ?
C3B C4B 1.538(9) . ?
C4B C5B 1.500(9) . ?
C1S C2S 1.555(7) . ?
C2S C3S 1.472(5) . ?
C3S C4S 1.489(6) . ?
C4S C5S 1.505(8) . ?
C6B C7B 1.536(10) . ?
C7B C8B 1.558(9) . ?
C8B C9B 1.475(9) . ?
C9B C10B 1.482(8) . ?
C6S C7S 1.505(8) . ?
C7S C8S 1.488(7) . ?
C8S C9S 1.536(7) . ?
C9S C10S 1.525(7) . ?

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
N2 Sc1 N6 175.58(5) . . ?
N2 Sc1 N8 92.23(5) . . ?
N6 Sc1 N8 83.67(5) . . ?
N2 Sc1 N4 86.48(5) . . ?
N6 Sc1 N4 96.86(5) . . ?
N8 Sc1 N4 160.93(5) . . ?
N2 Sc1 N1 88.00(5) . . ?
N6 Sc1 N1 89.70(5) . . ?
N8 Sc1 N1 80.62(5) . . ?
N4 Sc1 N1 80.32(5) . . ?
N2 Sc1 F1 89.57(4) . . ?
N6 Sc1 F1 90.91(5) . . ?
N8 Sc1 F1 74.49(4) . . ?
N4 Sc1 F1 124.48(4) . . ?
N1 Sc1 F1 154.88(4) . . ?
C33 F1 Sc1 148.80(10) . . ?
C9 N4 N5 106.42(13) . . ?
C9 N4 Sc1 132.66(11) . . ?
N5 N4 Sc1 120.71(9) . . ?
C11 N5 N4 108.65(13) . . ?
C11 N5 B1 130.94(13) . . ?
N4 N5 B1 119.02(12) . . ?
C6 N2 N3 106.99(13) . . ?
C6 N2 Sc1 135.00(11) . . ?
N3 N2 Sc1 117.89(10) . . ?
C8 N3 N2 108.25(13) . . ?
C8 N3 B1 128.32(13) . . ?
N2 N3 B1 123.37(12) . . ?
C5 N1 C1 121.40(13) . . ?
C5 N1 Sc1 118.89(10) . . ?
C1 N1 Sc1 118.25(9) . . ?
C15 N8 N9 106.52(13) . . ?
C15 N8 Sc1 134.65(11) . . ?
N9 N8 Sc1 118.71(10) . . ?
C17 N9 N8 109.02(13) . . ?
C17 N9 B2 128.90(13) . . ?
N8 N9 B2 121.98(12) . . ?
C12 N6 N7 106.37(13) . . ?
C12 N6 Sc1 131.62(11) . . ?
N7 N6 Sc1 119.62(10) . . ?
C14 N7 N6 108.82(13) . . ?
C14 N7 B2 130.86(13) . . ?
N6 N7 B2 120.09(12) . . ?
N4 C9 C10 110.72(15) . . ?
C9 C10 C11 104.92(15) . . ?
N5 C11 C10 109.27(15) . . ?
N2 C6 C7 110.24(15) . . ?
C8 C7 C6 105.14(15) . . ?
N3 C8 C7 109.38(15) . . ?
C19 C18 C23 115.39(15) . . ?
C19 C18 B1 121.77(14) . . ?
C23 C18 B1 121.60(14) . . ?
C22 C23 C18 122.12(16) . . ?
C21 C22 C23 121.65(16) . . ?
C22 C21 C20 117.20(16) . . ?
C22 C21 C24 121.29(18) . . ?
C20 C21 C24 121.50(19) . . ?
C21 C20 C19 121.18(17) . . ?
C20 C19 C18 122.43(16) . . ?
N1 C5 C4 119.19(14) . . ?
N1 C5 B1 119.52(13) . . ?
C4 C5 B1 120.63(14) . . ?
C3 C4 C5 120.34(15) . . ?
C4 C3 C2 119.35(15) . . ?
C3 C2 C1 120.54(15) . . ?
N1 C1 C2 119.02(14) . . ?
N1 C1 B2 119.18(13) . . ?
C2 C1 B2 121.73(14) . . ?
N8 C15 C16 110.47(15) . . ?
C17 C16 C15 105.01(15) . . ?
N9 C17 C16 108.98(15) . . ?
N6 C12 C13 110.86(15) . . ?
C12 C13 C14 104.51(15) . . ?
N7 C14 C13 109.41(15) . . ?
C26 C25 C30 115.40(15) . . ?
C26 C25 B2 122.45(14) . . ?
C30 C25 B2 121.01(14) . . ?
C29 C30 C25 122.48(17) . . ?
C30 C29 C28 120.99(18) . . ?
C27 C28 C29 117.57(17) . . ?
C27 C28 C31 121.6(2) . . ?
C29 C28 C31 120.8(2) . . ?
C28 C27 C26 121.25(18) . . ?
C27 C26 C25 122.27(17) . . ?
C33 C32 C37 112.69(15) . . ?
C33 C32 B3 121.10(14) . . ?
C37 C32 B3 126.20(15) . . ?
C34 C33 C32 126.47(15) . . ?
C34 C33 F1 115.02(15) . . ?
C32 C33 F1 118.42(14) . . ?
F2 C34 C33 121.41(15) . . ?
F2 C34 C35 120.40(16) . . ?
C33 C34 C35 118.16(16) . . ?
F3 C35 C36 120.58(16) . . ?
F3 C35 C34 120.82(17) . . ?
C36 C35 C34 118.60(16) . . ?
F4 C36 C37 120.39(17) . . ?
F4 C36 C35 119.56(17) . . ?
C37 C36 C35 120.05(16) . . ?
F5 C37 C36 116.34(15) . . ?
F5 C37 C32 119.59(16) . . ?
C36 C37 C32 124.03(17) . . ?
C39 C38 C43 113.88(15) . . ?
C39 C38 B3 118.92(14) . . ?
C43 C38 B3 127.21(15) . . ?
F6 C39 C40 116.09(15) . . ?
F6 C39 C38 119.30(15) . . ?
C40 C39 C38 124.61(16) . . ?
F7 C40 C39 120.91(16) . . ?
F7 C40 C41 119.89(16) . . ?
C39 C40 C41 119.20(16) . . ?
F8 C41 C42 120.75(17) . . ?
F8 C41 C40 120.52(16) . . ?
C42 C41 C40 118.72(16) . . ?
F9 C42 C41 119.58(16) . . ?
F9 C42 C43 120.34(16) . . ?
C41 C42 C43 120.08(16) . . ?
F10 C43 C42 115.27(15) . . ?
F10 C43 C38 121.26(15) . . ?
C42 C43 C38 123.46(16) . . ?
C49 C44 C45 113.40(17) . . ?
C49 C44 B3 120.53(16) . . ?
C45 C44 B3 126.06(16) . . ?
F11 C45 C46 115.72(19) . . ?
F11 C45 C44 120.74(17) . . ?
C46 C45 C44 123.5(2) . . ?
F12 C46 C47 119.6(2) . . ?
F12 C46 C45 120.2(2) . . ?
C47 C46 C45 120.1(2) . . ?
F13 C47 C46 120.2(2) . . ?
F13 C47 C48 120.7(2) . . ?
C46 C47 C48 119.09(19) . . ?
F14 C48 C47 120.3(2) . . ?
F14 C48 C49 120.5(2) . . ?
C47 C48 C49 119.2(2) . . ?
F15 C49 C44 119.14(17) . . ?
F15 C49 C48 116.20(18) . . ?
C44 C49 C48 124.7(2) . . ?
N5 B1 N3 108.24(12) . . ?
N5 B1 C18 113.40(13) . . ?
N3 B1 C18 103.88(12) . . ?
N5 B1 C5 101.70(12) . . ?
N3 B1 C5 112.41(12) . . ?
C18 B1 C5 117.20(13) . . ?
N9 B2 N7 108.15(12) . . ?
N9 B2 C25 105.43(13) . . ?
N7 B2 C25 111.95(13) . . ?
N9 B2 C1 108.73(12) . . ?
N7 B2 C1 105.60(12) . . ?
C25 B2 C1 116.73(13) . . ?
C32 B3 C38 113.36(14) . . ?
C32 B3 C44 111.70(13) . . ?
C38 B3 C44 112.56(14) . . ?
C1B C2B C3B 113.2(10) . . ?
C2B C3B C4B 109.7(9) . . ?
C5B C4B C3B 111.9(9) . . ?
C3S C2S C1S 112.5(5) . . ?
C2S C3S C4S 116.0(5) . . ?
C3S C4S C5S 113.5(7) . . ?
C6B C7B C8B 108.7(9) . . ?
C9B C8B C7B 112.3(9) . . ?
C8B C9B C10B 117.1(8) . . ?
C8S C7S C6S 112.8(6) . . ?
C7S C8S C9S 113.7(6) . . ?
C10S C9S C8S 106.3(6) . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_db767
_database_code_depnum_ccdc_archive 'CCDC 1963951'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_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         'C37 H44 B2 N9 O Sc Si'
_chemical_formula_sum            'C37 H44 B2 N9 O Sc Si'
_chemical_formula_weight         725.48
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6144(4)
_cell_length_b                   13.6594(5)
_cell_length_c                   21.9450(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.015(2)
_cell_angle_gamma                90
_cell_volume                     3734.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.24
_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.405
_exptl_crystal_size_min          0.371
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8170
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0541 before and 0.0419 after correction. The Ratio of minimum to maximum transmission is 0.8170. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25462
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.402
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8888
_reflns_number_gt                6785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+2.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8888
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.30425(3) 0.68140(2) 0.57982(2) 0.01651(9) Uani 1 1 d . . . . .
Si1 Si 0.46019(4) 0.81042(4) 0.70034(2) 0.02256(12) Uani 1 1 d . . . . .
O1 O 0.38425(10) 0.76137(10) 0.64178(6) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.33618(12) 0.76417(11) 0.49802(7) 0.0198(3) Uani 1 1 d . . . . .
N5 N 0.25532(12) 0.78579(11) 0.45072(7) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.15225(12) 0.76951(11) 0.56551(7) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.09356(12) 0.78582(11) 0.50859(7) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.20468(11) 0.58424(10) 0.50318(6) 0.0163(3) Uani 1 1 d . . . . .
N8 N 0.24481(12) 0.57170(11) 0.64308(7) 0.0201(3) Uani 1 1 d . . . . .
N9 N 0.23721(12) 0.47359(11) 0.63072(7) 0.0184(3) Uani 1 1 d . . . . .
N6 N 0.42543(12) 0.56727(11) 0.57567(7) 0.0200(3) Uani 1 1 d . . . . .
N7 N 0.39868(12) 0.47056(11) 0.57440(7) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.42451(15) 0.80646(14) 0.48429(9) 0.0248(4) Uani 1 1 d . . . . .
H9 H 0.4928 0.8038 0.5097 0.030 Uiso 1 1 calc R U . . .
C10 C 0.40404(16) 0.85471(16) 0.42837(10) 0.0304(4) Uani 1 1 d . . . . .
H10 H 0.4532 0.8899 0.4080 0.036 Uiso 1 1 calc R U . . .
C11 C 0.29623(16) 0.84014(14) 0.40881(9) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.2567 0.8646 0.3715 0.032 Uiso 1 1 calc R U . . .
C6 C 0.09096(16) 0.79803(14) 0.60661(9) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.1125 0.7965 0.6501 0.033 Uiso 1 1 calc R U . . .
C7 C -0.00809(16) 0.83007(15) 0.57743(10) 0.0304(5) Uani 1 1 d . . . . .
H7 H -0.0664 0.8535 0.5960 0.036 Uiso 1 1 calc R U . . .
C8 C -0.00323(15) 0.82029(14) 0.51530(9) 0.0256(4) Uani 1 1 d . . . . .
H8 H -0.0595 0.8356 0.4826 0.031 Uiso 1 1 calc R U . . .
C18 C 0.06726(14) 0.79248(13) 0.38687(9) 0.0214(4) Uani 1 1 d . . . . .
C23 C 0.02610(17) 0.88777(15) 0.38555(10) 0.0304(4) Uani 1 1 d . . . . .
H23 H 0.0396 0.9264 0.4219 0.037 Uiso 1 1 calc R U . . .
C22 C -0.03374(17) 0.92786(16) 0.33296(10) 0.0357(5) Uani 1 1 d . . . . .
H22 H -0.0611 0.9924 0.3347 0.043 Uiso 1 1 calc R U . . .
C21 C -0.05445(17) 0.87643(17) 0.27837(10) 0.0338(5) Uani 1 1 d . . . . .
C20 C -0.00867(17) 0.78447(17) 0.27741(10) 0.0323(5) Uani 1 1 d . . . . .
H20 H -0.0182 0.7482 0.2400 0.039 Uiso 1 1 calc R U . . .
C19 C 0.05101(15) 0.74403(15) 0.33003(9) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.0819 0.6811 0.3273 0.031 Uiso 1 1 calc R U . . .
C24 C -0.1237(2) 0.9187(2) 0.22195(12) 0.0536(7) Uani 1 1 d . . . . .
H24A H -0.1996 0.9079 0.2249 0.080 Uiso 1 1 calc R U . . .
H24B H -0.1065 0.8864 0.1848 0.080 Uiso 1 1 calc R U . . .
H24C H -0.1100 0.9891 0.2196 0.080 Uiso 1 1 calc R U . . .
C5 C 0.13534(13) 0.62800(13) 0.45697(8) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.05555(14) 0.57234(13) 0.42220(8) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.0065 0.6029 0.3906 0.024 Uiso 1 1 calc R U . . .
C3 C 0.04659(14) 0.47340(14) 0.43289(8) 0.0211(4) Uani 1 1 d . . . . .
H3 H -0.0088 0.4358 0.4096 0.025 Uiso 1 1 calc R U . . .
C2 C 0.11957(14) 0.43042(13) 0.47801(8) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.1154 0.3621 0.4853 0.023 Uiso 1 1 calc R U . . .
C1 C 0.19972(14) 0.48573(12) 0.51325(8) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.19929(15) 0.58649(15) 0.69339(9) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.1945 0.6483 0.7126 0.030 Uiso 1 1 calc R U . . .
C16 C 0.16023(16) 0.50011(15) 0.71360(9) 0.0283(4) Uani 1 1 d . . . . .
H16 H 0.1242 0.4906 0.7480 0.034 Uiso 1 1 calc R U . . .
C17 C 0.18526(15) 0.43070(14) 0.67265(9) 0.0243(4) Uani 1 1 d . . . . .
H17 H 0.1684 0.3630 0.6738 0.029 Uiso 1 1 calc R U . . .
C12 C 0.53230(14) 0.57159(15) 0.57937(8) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.5727 0.6305 0.5810 0.028 Uiso 1 1 calc R U . . .
C13 C 0.57572(15) 0.47873(15) 0.58043(9) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.6492 0.4613 0.5828 0.031 Uiso 1 1 calc R U . . .
C14 C 0.48896(15) 0.41701(14) 0.57728(8) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.4922 0.3475 0.5771 0.028 Uiso 1 1 calc R U . . .
C25 C 0.28271(14) 0.31595(13) 0.56620(9) 0.0213(4) Uani 1 1 d . . . . .
C30 C 0.28195(14) 0.26906(13) 0.50952(9) 0.0214(4) Uani 1 1 d . . . . .
H30 H 0.2819 0.3079 0.4736 0.026 Uiso 1 1 calc R U . . .
C29 C 0.28126(14) 0.16785(13) 0.50364(9) 0.0233(4) Uani 1 1 d . . . . .
H29 H 0.2814 0.1394 0.4641 0.028 Uiso 1 1 calc R U . . .
C28 C 0.28035(16) 0.10768(13) 0.55417(10) 0.0264(4) Uani 1 1 d . . . . .
C27 C 0.28919(19) 0.15221(15) 0.61130(10) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.2935 0.1129 0.6473 0.041 Uiso 1 1 calc R U . . .
C26 C 0.29185(18) 0.25315(15) 0.61695(9) 0.0318(5) Uani 1 1 d . . . . .
H26 H 0.3003 0.2809 0.6571 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2681(2) -0.00175(15) 0.54674(12) 0.0449(6) Uani 1 1 d . . . . .
H31A H 0.1919 -0.0191 0.5418 0.067 Uiso 1 1 calc R U . . .
H31B H 0.3068 -0.0344 0.5834 0.067 Uiso 1 1 calc R U . . .
H31C H 0.2978 -0.0228 0.5102 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4605(2) 0.94602(16) 0.69275(11) 0.0418(6) Uani 1 1 d . . . . .
H32A H 0.4896 0.9637 0.6548 0.050 Uiso 1 1 calc R U . . .
H32B H 0.3856 0.9701 0.6881 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5273(3) 0.9977(2) 0.74834(15) 0.0628(8) Uani 1 1 d . . . . .
H33A H 0.5221 1.0688 0.7425 0.094 Uiso 1 1 calc R U . . .
H33B H 0.6026 0.9775 0.7517 0.094 Uiso 1 1 calc R U . . .
H33C H 0.4998 0.9798 0.7862 0.094 Uiso 1 1 calc R U . . .
C34 C 0.40835(18) 0.78088(16) 0.77378(10) 0.0342(5) Uani 1 1 d . . . . .
H34A H 0.3939 0.7097 0.7748 0.041 Uiso 1 1 calc R U . . .
H34B H 0.4650 0.7962 0.8091 0.041 Uiso 1 1 calc R U . . .
C35 C 0.30671(19) 0.83587(19) 0.78209(12) 0.0429(6) Uani 1 1 d . . . . .
H35A H 0.2498 0.8208 0.7476 0.064 Uiso 1 1 calc R U . . .
H35B H 0.3209 0.9064 0.7831 0.064 Uiso 1 1 calc R U . . .
H35C H 0.2839 0.8158 0.8209 0.064 Uiso 1 1 calc R U . . .
C36 C 0.60104(18) 0.7637(2) 0.70484(10) 0.0435(6) Uani 1 1 d . . . . .
H36A H 0.6412 0.7791 0.7462 0.052 Uiso 1 1 calc R U . . .
H36B H 0.5988 0.6916 0.7004 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6618(2) 0.8065(2) 0.65594(13) 0.0544(7) Uani 1 1 d . . . . .
H37A H 0.6192 0.7976 0.6150 0.082 Uiso 1 1 calc R U . . .
H37B H 0.7308 0.7728 0.6577 0.082 Uiso 1 1 calc R U . . .
H37C H 0.6744 0.8764 0.6638 0.082 Uiso 1 1 calc R U . . .
B1 B 0.13718(16) 0.74689(15) 0.44879(9) 0.0190(4) Uani 1 1 d . . . . .
B2 B 0.27947(16) 0.43430(15) 0.57058(9) 0.0191(4) Uani 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
Sc1 O1 1.9054(13) . ?
Sc1 N6 2.1951(15) . ?
Sc1 N4 2.2112(16) . ?
Sc1 N2 2.2440(15) . ?
Sc1 N8 2.2496(16) . ?
Sc1 N1 2.3464(14) . ?
Si1 O1 1.6224(13) . ?
Si1 C32 1.860(2) . ?
Si1 C34 1.876(2) . ?
Si1 C36 1.876(2) . ?
N4 C9 1.331(2) . ?
N4 N5 1.369(2) . ?
N5 C11 1.346(2) . ?
N5 B1 1.577(2) . ?
N2 C6 1.335(2) . ?
N2 N3 1.367(2) . ?
N3 C8 1.338(2) . ?
N3 B1 1.592(3) . ?
N1 C1 1.367(2) . ?
N1 C5 1.368(2) . ?
N8 C15 1.337(2) . ?
N8 N9 1.368(2) . ?
N9 C17 1.345(2) . ?
N9 B2 1.592(2) . ?
N6 C12 1.339(2) . ?
N6 N7 1.363(2) . ?
N7 C14 1.347(2) . ?
N7 B2 1.573(3) . ?
C9 C10 1.381(3) . ?
C10 C11 1.375(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.381(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.400(3) . ?
C18 B1 1.624(3) . ?
C23 C22 1.389(3) . ?
C22 C21 1.378(3) . ?
C21 C20 1.384(3) . ?
C21 C24 1.513(3) . ?
C20 C19 1.390(3) . ?
C5 C4 1.390(2) . ?
C5 B1 1.634(3) . ?
C4 C3 1.379(3) . ?
C3 C2 1.374(3) . ?
C2 C1 1.395(2) . ?
C1 B2 1.641(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.377(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.375(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.398(3) . ?
C25 B2 1.620(3) . ?
C30 C29 1.388(3) . ?
C29 C28 1.382(3) . ?
C28 C27 1.382(3) . ?
C28 C31 1.509(3) . ?
C27 C26 1.384(3) . ?
C32 C33 1.541(3) . ?
C34 C35 1.521(3) . ?
C36 C37 1.529(4) . ?

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 N6 98.18(6) . . ?
O1 Sc1 N4 98.20(6) . . ?
N6 Sc1 N4 96.48(6) . . ?
O1 Sc1 N2 97.92(6) . . ?
N6 Sc1 N2 163.83(6) . . ?
N4 Sc1 N2 82.67(6) . . ?
O1 Sc1 N8 97.58(6) . . ?
N6 Sc1 N8 81.62(6) . . ?
N4 Sc1 N8 164.21(6) . . ?
N2 Sc1 N8 94.79(6) . . ?
O1 Sc1 N1 179.44(6) . . ?
N6 Sc1 N1 82.34(5) . . ?
N4 Sc1 N1 81.52(5) . . ?
N2 Sc1 N1 81.57(5) . . ?
N8 Sc1 N1 82.69(5) . . ?
O1 Si1 C32 110.46(9) . . ?
O1 Si1 C34 110.47(9) . . ?
C32 Si1 C34 107.29(11) . . ?
O1 Si1 C36 109.76(9) . . ?
C32 Si1 C36 109.16(13) . . ?
C34 Si1 C36 109.66(10) . . ?
Si1 O1 Sc1 169.41(9) . . ?
C9 N4 N5 106.59(15) . . ?
C9 N4 Sc1 132.16(13) . . ?
N5 N4 Sc1 121.14(11) . . ?
C11 N5 N4 108.50(15) . . ?
C11 N5 B1 129.01(16) . . ?
N4 N5 B1 122.46(14) . . ?
C6 N2 N3 106.37(15) . . ?
C6 N2 Sc1 129.40(13) . . ?
N3 N2 Sc1 122.95(11) . . ?
C8 N3 N2 109.25(15) . . ?
C8 N3 B1 130.35(15) . . ?
N2 N3 B1 119.43(14) . . ?
C1 N1 C5 120.64(14) . . ?
C1 N1 Sc1 118.29(11) . . ?
C5 N1 Sc1 119.49(11) . . ?
C15 N8 N9 106.62(15) . . ?
C15 N8 Sc1 129.54(13) . . ?
N9 N8 Sc1 123.37(11) . . ?
C17 N9 N8 108.53(15) . . ?
C17 N9 B2 133.06(15) . . ?
N8 N9 B2 118.20(14) . . ?
C12 N6 N7 106.72(15) . . ?
C12 N6 Sc1 131.85(13) . . ?
N7 N6 Sc1 121.17(11) . . ?
C14 N7 N6 108.71(15) . . ?
C14 N7 B2 128.74(15) . . ?
N6 N7 B2 122.55(14) . . ?
N4 C9 C10 111.21(17) . . ?
C11 C10 C9 104.26(17) . . ?
N5 C11 C10 109.44(17) . . ?
N2 C6 C7 110.88(18) . . ?
C8 C7 C6 104.48(17) . . ?
N3 C8 C7 108.97(17) . . ?
C19 C18 C23 114.80(17) . . ?
C19 C18 B1 123.33(16) . . ?
C23 C18 B1 121.66(17) . . ?
C22 C23 C18 122.4(2) . . ?
C21 C22 C23 121.7(2) . . ?
C22 C21 C20 116.95(19) . . ?
C22 C21 C24 121.6(2) . . ?
C20 C21 C24 121.5(2) . . ?
C21 C20 C19 121.4(2) . . ?
C20 C19 C18 122.51(19) . . ?
N1 C5 C4 119.45(16) . . ?
N1 C5 B1 119.80(14) . . ?
C4 C5 B1 120.30(15) . . ?
C3 C4 C5 120.93(16) . . ?
C2 C3 C4 118.54(16) . . ?
C3 C2 C1 120.92(16) . . ?
N1 C1 C2 119.41(16) . . ?
N1 C1 B2 120.49(15) . . ?
C2 C1 B2 119.82(15) . . ?
N8 C15 C16 110.96(17) . . ?
C17 C16 C15 104.44(17) . . ?
N9 C17 C16 109.44(17) . . ?
N6 C12 C13 110.70(17) . . ?
C14 C13 C12 104.60(16) . . ?
N7 C14 C13 109.27(17) . . ?
C26 C25 C30 114.61(17) . . ?
C26 C25 B2 124.43(17) . . ?
C30 C25 B2 120.88(16) . . ?
C29 C30 C25 122.56(18) . . ?
C28 C29 C30 121.23(18) . . ?
C29 C28 C27 117.17(17) . . ?
C29 C28 C31 121.07(19) . . ?
C27 C28 C31 121.76(19) . . ?
C28 C27 C26 121.13(19) . . ?
C27 C26 C25 122.87(19) . . ?
C33 C32 Si1 113.21(18) . . ?
C35 C34 Si1 114.24(16) . . ?
C37 C36 Si1 114.08(18) . . ?
N5 B1 N3 108.21(14) . . ?
N5 B1 C18 106.29(14) . . ?
N3 B1 C18 110.44(14) . . ?
N5 B1 C5 111.20(14) . . ?
N3 B1 C5 103.22(14) . . ?
C18 B1 C5 117.24(15) . . ?
N7 B2 N9 106.93(14) . . ?
N7 B2 C25 106.54(15) . . ?
N9 B2 C25 113.60(15) . . ?
N7 B2 C1 111.85(14) . . ?
N9 B2 C1 104.28(14) . . ?
C25 B2 C1 113.57(14) . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 1963952'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H58 B4 Cl N18 Sc2, C18 H B F15, 4(C6 H6)'
_chemical_formula_sum            'C104 H83 B5 Cl F15 N18 Sc2'
_chemical_formula_weight         2049.30
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.2598(9)
_cell_length_b                   17.7327(10)
_cell_length_c                   19.0548(14)
_cell_angle_alpha                74.561(5)
_cell_angle_beta                 77.281(5)
_cell_angle_gamma                61.891(4)
_cell_volume                     4927.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6432
_cell_measurement_theta_min      2.4225
_cell_measurement_theta_max      51.814
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.169
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.9018.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128685
_diffrn_reflns_av_unetI/netI     0.1249
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         72.463
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             18582
_reflns_number_gt                10840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1970P)²+4.5244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18582
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3654
_refine_ls_wR_factor_gt          0.3060
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.29912(7) 0.76941(7) 0.21390(6) 0.0531(3) Uani 1 1 d . . . . .
Sc2 Sc 0.08438(7) 0.68672(8) 0.33795(6) 0.0555(3) Uani 1 1 d . . . . .
Cl1 Cl 0.19221(10) 0.70473(11) 0.22950(8) 0.0647(4) Uani 1 1 d . . . . .
N1 N 0.3850(3) 0.8368(3) 0.1897(3) 0.0529(11) Uani 1 1 d . . . . .
N2 N 0.1889(3) 0.9011(3) 0.2059(3) 0.0575(11) Uani 1 1 d . . . . .
N3 N 0.1899(3) 0.9616(3) 0.2377(3) 0.0562(11) Uani 1 1 d . . . . .
N4 N 0.2923(3) 0.7769(3) 0.3271(3) 0.0554(11) Uani 1 1 d . . . . .
N5 N 0.2840(3) 0.8526(3) 0.3402(3) 0.0537(11) Uani 1 1 d . . . . .
N8 N 0.3301(3) 0.7568(3) 0.0983(3) 0.0574(11) Uani 1 1 d . . . . .
N9 N 0.4145(3) 0.7392(3) 0.0621(3) 0.0589(12) Uani 1 1 d . . . . .
N6 N 0.4196(3) 0.6478(3) 0.2245(3) 0.0593(12) Uani 1 1 d . . . . .
N7 N 0.4917(3) 0.6442(3) 0.1740(3) 0.0583(12) Uani 1 1 d . . . . .
N10 N -0.0030(3) 0.6571(3) 0.4338(2) 0.0500(10) Uani 1 1 d . . . . .
N11 N 0.1941(3) 0.5814(3) 0.3956(3) 0.0579(11) Uani 1 1 d . . . . .
N12 N 0.1909(3) 0.5704(3) 0.4710(3) 0.0541(11) Uani 1 1 d . . . . .
N13 N 0.0892(3) 0.7674(3) 0.4029(3) 0.0573(11) Uani 1 1 d . . . . .
N14 N 0.1010(3) 0.7330(3) 0.4761(3) 0.0556(11) Uani 1 1 d . . . . .
N15 N -0.0345(3) 0.7903(3) 0.2933(3) 0.0629(13) Uani 1 1 d . . . . .
N16 N -0.1042(3) 0.7713(4) 0.2951(3) 0.0649(13) Uani 1 1 d . . . . .
N17 N 0.0595(3) 0.6022(4) 0.2882(3) 0.0631(13) Uani 1 1 d . . . . .
N18 N -0.0249(3) 0.6118(3) 0.2904(3) 0.0586(12) Uani 1 1 d . . . . .
C1 C 0.4537(4) 0.8130(4) 0.1355(3) 0.0559(13) Uani 1 1 d . . . . .
C2 C 0.4881(4) 0.8723(4) 0.0998(4) 0.0653(16) Uani 1 1 d . . . . .
H2 H 0.5350 0.8575 0.0613 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4547(4) 0.9520(4) 0.1199(4) 0.0656(16) Uani 1 1 d . . . . .
H3 H 0.4762 0.9934 0.0939 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3893(4) 0.9709(4) 0.1787(3) 0.0609(14) Uani 1 1 d . . . . .
H4 H 0.3683 1.0243 0.1947 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3543(4) 0.9132(4) 0.2141(3) 0.0551(13) Uani 1 1 d . . . . .
C6 C 0.1225(4) 0.9456(4) 0.1623(4) 0.0661(16) Uani 1 1 d . . . . .
H6 H 0.1063 0.9199 0.1337 0.079 Uiso 1 1 calc R U . . .
C7 C 0.0821(5) 1.0323(5) 0.1652(5) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.0342 1.0772 0.1398 0.097 Uiso 1 1 calc R U . . .
C8 C 0.1264(4) 1.0404(5) 0.2133(4) 0.0696(16) Uani 1 1 d . . . . .
H8 H 0.1138 1.0932 0.2268 0.083 Uiso 1 1 calc R U . . .
C9 C 0.3079(4) 0.7186(4) 0.3906(3) 0.0595(14) Uani 1 1 d . . . . .
H9 H 0.3167 0.6603 0.3969 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3095(4) 0.7560(4) 0.4451(3) 0.0629(15) Uani 1 1 d . . . . .
H10 H 0.3187 0.7297 0.4948 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2946(4) 0.8398(4) 0.4110(3) 0.0589(14) Uani 1 1 d . . . . .
H11 H 0.2923 0.8823 0.4340 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2532(4) 1.0094(4) 0.3216(3) 0.0599(14) Uani 1 1 d . . . . .
C23 C 0.1703(4) 1.0525(4) 0.3609(4) 0.0684(16) Uani 1 1 d . . . . .
H23 H 0.1215 1.0459 0.3530 0.082 Uiso 1 1 calc R U . . .
C22 C 0.1562(5) 1.1033(5) 0.4096(4) 0.0761(18) Uani 1 1 d . . . . .
H22 H 0.0985 1.1308 0.4339 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2235(5) 1.1152(5) 0.4240(4) 0.0751(18) Uani 1 1 d . . . . .
C20 C 0.3067(5) 1.0754(4) 0.3861(4) 0.0722(17) Uani 1 1 d . . . . .
H20 H 0.3541 1.0842 0.3940 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3219(4) 1.0228(4) 0.3366(4) 0.0647(15) Uani 1 1 d . . . . .
H19 H 0.3797 0.9954 0.3126 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2110(7) 1.1699(6) 0.4793(5) 0.100(3) Uani 1 1 d . . . . .
H24A H 0.2422 1.1317 0.5218 0.150 Uiso 1 1 calc R U . . .
H24B H 0.1479 1.2009 0.4952 0.150 Uiso 1 1 calc R U . . .
H24C H 0.2349 1.2121 0.4562 0.150 Uiso 1 1 calc R U . . .
C15 C 0.2793(4) 0.7722(4) 0.0477(3) 0.0642(15) Uani 1 1 d . . . . .
H15 H 0.2184 0.7848 0.0578 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3265(5) 0.7673(5) -0.0214(4) 0.0711(17) Uani 1 1 d . . . . .
H16 H 0.3054 0.7752 -0.0661 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4105(5) 0.7484(4) -0.0106(4) 0.0671(16) Uani 1 1 d . . . . .
H17 H 0.4584 0.7426 -0.0480 0.080 Uiso 1 1 calc R U . . .
C12 C 0.4442(5) 0.5696(4) 0.2676(4) 0.0654(15) Uani 1 1 d . . . . .
H12 H 0.4069 0.5541 0.3073 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5295(5) 0.5143(5) 0.2478(4) 0.0690(16) Uani 1 1 d . . . . .
H13 H 0.5623 0.4552 0.2696 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5577(4) 0.5645(4) 0.1879(4) 0.0652(15) Uani 1 1 d . . . . .
H14 H 0.6148 0.5450 0.1612 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5871(4) 0.6883(4) 0.0664(4) 0.0671(16) Uani 1 1 d . . . . .
C26 C 0.6207(5) 0.6405(5) 0.0102(4) 0.0712(17) Uani 1 1 d . . . . .
H26 H 0.5806 0.6339 -0.0119 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7095(5) 0.6024(5) -0.0146(5) 0.085(2) Uani 1 1 d . . . . .
H27 H 0.7285 0.5701 -0.0528 0.102 Uiso 1 1 calc R U . . .
C28 C 0.7715(5) 0.6099(5) 0.0145(6) 0.093(3) Uani 1 1 d . . . . .
C29 C 0.7421(5) 0.6531(6) 0.0721(6) 0.104(3) Uani 1 1 d . . . . .
H29 H 0.7834 0.6569 0.0951 0.125 Uiso 1 1 calc R U . . .
C30 C 0.6515(5) 0.6920(6) 0.0976(6) 0.094(3) Uani 1 1 d . . . . .
H30 H 0.6334 0.7218 0.1373 0.112 Uiso 1 1 calc R U . . .
C31 C 0.8706(6) 0.5681(7) -0.0118(7) 0.133(5) Uani 1 1 d . . . . .
H31A H 0.8794 0.5826 -0.0654 0.200 Uiso 1 1 calc R U . . .
H31B H 0.8947 0.5047 0.0039 0.200 Uiso 1 1 calc R U . . .
H31C H 0.9010 0.5902 0.0092 0.200 Uiso 1 1 calc R U . . .
C36 C 0.0233(4) 0.6304(4) 0.5024(3) 0.0524(12) Uani 1 1 d . . . . .
C35 C -0.0204(4) 0.5917(4) 0.5574(3) 0.0588(14) Uani 1 1 d . . . . .
H35 H -0.0007 0.5696 0.6047 0.071 Uiso 1 1 calc R U . . .
C34 C -0.0923(4) 0.5844(4) 0.5449(3) 0.0615(15) Uani 1 1 d . . . . .
H34 H -0.1229 0.5586 0.5833 0.074 Uiso 1 1 calc R U . . .
C33 C -0.1187(4) 0.6158(4) 0.4753(3) 0.0585(14) Uani 1 1 d . . . . .
H33 H -0.1688 0.6125 0.4662 0.070 Uiso 1 1 calc R U . . .
C32 C -0.0740(3) 0.6515(4) 0.4193(3) 0.0524(12) Uani 1 1 d . . . . .
C40 C 0.0782(4) 0.8512(4) 0.3911(4) 0.0622(14) Uani 1 1 d . . . . .
H40 H 0.0694 0.8903 0.3453 0.075 Uiso 1 1 calc R U . . .
C41 C 0.0819(4) 0.8703(4) 0.4550(4) 0.0652(15) Uani 1 1 d . . . . .
H41 H 0.0761 0.9239 0.4619 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0958(4) 0.7957(4) 0.5072(4) 0.0655(15) Uani 1 1 d . . . . .
H42 H 0.1010 0.7893 0.5573 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2613(4) 0.5075(4) 0.3771(4) 0.0636(15) Uani 1 1 d . . . . .
H37 H 0.2800 0.4969 0.3285 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2991(4) 0.4494(4) 0.4381(4) 0.0663(16) Uani 1 1 d . . . . .
H38 H 0.3468 0.3928 0.4397 0.080 Uiso 1 1 calc R U . . .
C39 C 0.2534(4) 0.4908(4) 0.4958(4) 0.0617(14) Uani 1 1 d . . . . .
H39 H 0.2640 0.4670 0.5456 0.074 Uiso 1 1 calc R U . . .
C49 C 0.1307(4) 0.6238(4) 0.5959(3) 0.0590(14) Uani 1 1 d . . . . .
C54 C 0.2154(5) 0.5998(5) 0.6106(4) 0.0759(19) Uani 1 1 d . . . . .
H54 H 0.2614 0.5903 0.5712 0.091 Uiso 1 1 calc R U . . .
C53 C 0.2358(5) 0.5891(7) 0.6790(5) 0.100(3) Uani 1 1 d . . . . .
H53 H 0.2950 0.5725 0.6858 0.120 Uiso 1 1 calc R U . . .
C52 C 0.1710(6) 0.6024(6) 0.7390(4) 0.098(3) Uani 1 1 d . . . . .
C51 C 0.0854(5) 0.6319(5) 0.7260(4) 0.0784(19) Uani 1 1 d . . . . .
H51 H 0.0394 0.6444 0.7653 0.094 Uiso 1 1 calc R U . . .
C50 C 0.0649(5) 0.6440(5) 0.6551(3) 0.0665(16) Uani 1 1 d . . . . .
H50 H 0.0048 0.6665 0.6472 0.080 Uiso 1 1 calc R U . . .
C55 C 0.1945(7) 0.5866(10) 0.8159(6) 0.167(7) Uani 1 1 d . . . . .
H55A H 0.1411 0.5980 0.8509 0.250 Uiso 1 1 calc R U . . .
H55B H 0.2195 0.6256 0.8170 0.250 Uiso 1 1 calc R U . . .
H55C H 0.2379 0.5260 0.8291 0.250 Uiso 1 1 calc R U . . .
C43 C -0.0564(5) 0.8696(5) 0.2533(5) 0.088(2) Uani 1 1 d . . . . .
H43 H -0.0216 0.9005 0.2445 0.106 Uiso 1 1 calc R U . . .
C44 C -0.1344(7) 0.9009(6) 0.2267(7) 0.124(4) Uani 1 1 d . . . . .
H44 H -0.1631 0.9551 0.1954 0.148 Uiso 1 1 calc R U . . .
C45 C -0.1630(6) 0.8381(5) 0.2543(5) 0.097(3) Uani 1 1 d . . . . .
H45 H -0.2169 0.8416 0.2457 0.116 Uiso 1 1 calc R U . . .
C46 C 0.1137(4) 0.5392(5) 0.2498(4) 0.0679(16) Uani 1 1 d . . . . .
H46 H 0.1757 0.5203 0.2392 0.082 Uiso 1 1 calc R U . . .
C47 C 0.0681(6) 0.5067(6) 0.2281(5) 0.093(2) Uani 1 1 d . . . . .
H47 H 0.0907 0.4620 0.2004 0.112 Uiso 1 1 calc R U . . .
C48 C -0.0195(6) 0.5531(6) 0.2555(6) 0.099(3) Uani 1 1 d . . . . .
H48 H -0.0680 0.5443 0.2502 0.119 Uiso 1 1 calc R U . . .
C57A C -0.2235(4) 0.6622(7) 0.2824(4) 0.091(7) Uani 0.516(14) 1 d G . P A 1
H57A H -0.1784 0.6314 0.2479 0.109 Uiso 0.516(14) 1 calc R U P A 1
C58A C -0.3107(4) 0.6796(7) 0.2810(5) 0.097(7) Uani 0.516(14) 1 d G . P A 1
H58A H -0.3250 0.6606 0.2456 0.116 Uiso 0.516(14) 1 calc R U P A 1
C59 C -0.3767(3) 0.7246(5) 0.3315(4) 0.0705(17) Uani 1 1 d G . . . .
C60B C -0.3557(3) 0.7523(7) 0.3833(5) 0.073(5) Uani 0.484(14) 1 d G . P A 2
H60B H -0.4009 0.7831 0.4178 0.087 Uiso 0.484(14) 1 calc R U P A 2
C61B C -0.2686(4) 0.7349(7) 0.3847(4) 0.071(6) Uani 0.484(14) 1 d G . P A 2
H61B H -0.2543 0.7539 0.4201 0.085 Uiso 0.484(14) 1 calc R U P A 2
C56 C -0.2025(3) 0.6899(4) 0.3342(3) 0.0613(14) Uani 1 1 d G . . . .
C60A C -0.3589(10) 0.7810(11) 0.3553(9) 0.066(4) Uani 0.516(14) 1 d . . P A 1
H60A H -0.4052 0.8307 0.3729 0.080 Uiso 0.516(14) 1 calc R U P A 1
C61A C -0.2718(11) 0.7629(12) 0.3528(10) 0.074(5) Uani 0.516(14) 1 d . . P A 1
H61A H -0.2594 0.8044 0.3648 0.089 Uiso 0.516(14) 1 calc R U P A 1
C57B C -0.2220(10) 0.6328(10) 0.3159(8) 0.057(4) Uani 0.484(14) 1 d . . P A 2
H57B H -0.1756 0.5803 0.3029 0.069 Uiso 0.484(14) 1 calc R U P A 2
C58B C -0.3104(11) 0.6501(11) 0.3158(8) 0.062(4) Uani 0.484(14) 1 d . . P A 2
H58B H -0.3230 0.6083 0.3044 0.074 Uiso 0.484(14) 1 calc R U P A 2
C62 C -0.4738(5) 0.7487(7) 0.3270(5) 0.099(3) Uani 1 1 d . . . . .
H62A H -0.5033 0.8095 0.3024 0.149 Uiso 1 1 calc R U . . .
H62B H -0.5038 0.7410 0.3766 0.149 Uiso 1 1 calc R U . . .
H62C H -0.4763 0.7108 0.2992 0.149 Uiso 1 1 calc R U . . .
B2 B 0.4889(5) 0.7217(5) 0.1071(4) 0.0604(16) Uani 1 1 d . . . . .
B1 B 0.2716(4) 0.9364(5) 0.2787(4) 0.0571(15) Uani 1 1 d . . . . .
B3 B 0.1101(4) 0.6398(5) 0.5133(4) 0.0559(15) Uani 1 1 d . . . . .
B4 B -0.1019(5) 0.6796(5) 0.3352(4) 0.0584(15) Uani 1 1 d . . . . .
F1 F 0.3854(4) 0.7386(4) 0.8107(3) 0.1178(18) Uani 1 1 d . . . . .
F2 F 0.3622(4) 0.6044(5) 0.8950(4) 0.144(3) Uani 1 1 d . . . . .
F3 F 0.5033(5) 0.4564(4) 0.9447(3) 0.141(3) Uani 1 1 d . . . . .
F4 F 0.6694(4) 0.4441(3) 0.9025(4) 0.128(2) Uani 1 1 d . . . . .
F5 F 0.6935(3) 0.5754(4) 0.8179(3) 0.1196(18) Uani 1 1 d . . . . .
F6 F 0.4896(6) 0.9356(6) 0.7068(5) 0.181(3) Uani 1 1 d . . . . .
F7 F 0.4265(5) 1.0159(4) 0.5780(6) 0.198(4) Uani 1 1 d . . . . .
F8 F 0.4277(7) 0.9150(6) 0.4863(5) 0.196(4) Uani 1 1 d . . . . .
F9 F 0.4807(7) 0.7443(6) 0.5359(4) 0.172(3) Uani 1 1 d . . . . .
F10 F 0.5308(4) 0.6690(4) 0.6656(4) 0.129(2) Uani 1 1 d . . . . .
F11A F 0.5792(5) 0.8278(4) 0.8887(3) 0.0882(17) Uani 0.672(7) 1 d . U P B 1
F11B F 0.5376(10) 0.7961(9) 0.8611(7) 0.0882(17) Uani 0.328(7) 1 d . U P B 2
C63 C 0.5396(6) 0.6668(5) 0.8106(5) 0.085(2) Uani 1 1 d . . . . .
C64 C 0.4577(5) 0.6676(5) 0.8329(5) 0.085(2) Uani 1 1 d . . . . .
C65 C 0.4434(6) 0.5991(7) 0.8770(5) 0.087(2) Uani 1 1 d . . . . .
C66 C 0.5142(7) 0.5255(6) 0.9004(4) 0.086(2) Uani 1 1 d . . . . .
C67 C 0.5946(6) 0.5203(5) 0.8801(5) 0.086(2) Uani 1 1 d . . . . .
C68 C 0.6082(5) 0.5882(5) 0.8362(4) 0.0789(19) Uani 1 1 d . . . . .
C69 C 0.5146(6) 0.7985(5) 0.6919(5) 0.087(2) Uani 1 1 d . . . . .
C70 C 0.4852(7) 0.8874(6) 0.6669(6) 0.099(3) Uani 1 1 d . . . . .
C71 C 0.4513(7) 0.9321(6) 0.5982(6) 0.1045(9) Uani 1 1 d . . . . .
C72 C 0.4542(7) 0.8799(6) 0.5556(6) 0.1045(9) Uani 1 1 d . . . . .
C73 C 0.4812(7) 0.7915(6) 0.5802(6) 0.1045(9) Uani 1 1 d . . . . .
C74 C 0.5084(7) 0.7550(6) 0.6459(6) 0.1045(9) Uani 1 1 d . . . . .
C79 C 0.7853(4) 0.7281(4) 0.7327(3) 0.1045(9) Uani 1 1 d G U . . .
C80 C 0.7040(5) 0.7310(4) 0.7301(3) 0.1045(9) Uani 1 1 d G U . . .
C75 C 0.6343(4) 0.7632(4) 0.7835(4) 0.1045(9) Uani 1 1 d G U . . .
C76 C 0.6457(4) 0.7926(4) 0.8394(3) 0.1045(9) Uani 1 1 d G U . . .
C77 C 0.7270(5) 0.7898(4) 0.8420(3) 0.1045(9) Uani 1 1 d G U . . .
C78 C 0.7967(4) 0.7575(4) 0.7886(4) 0.1045(9) Uani 1 1 d G U . . .
B5 B 0.5383(8) 0.7660(8) 0.7791(7) 0.101(3) Uani 1 1 d . . . . .
H5 H 0.4909 0.8080 0.8092 0.121 Uiso 1 1 calc R U . B 1
C1S C 1.0501(8) 0.2561(7) 0.9314(7) 0.114(3) Uani 1 1 d . . . . .
H1S H 1.1056 0.2301 0.9036 0.137 Uiso 1 1 calc R U . . .
C2S C 0.9748(9) 0.2910(7) 0.9002(6) 0.118(3) Uani 1 1 d . . . . .
H2S H 0.9783 0.2888 0.8502 0.142 Uiso 1 1 calc R U . . .
C3S C 0.8926(7) 0.3298(6) 0.9383(6) 0.105(3) Uani 1 1 d . . . . .
H3S H 0.8408 0.3552 0.9143 0.127 Uiso 1 1 calc R U . . .
C4S C 0.8863(10) 0.3313(8) 1.0090(7) 0.139(5) Uani 1 1 d . . . . .
H4S H 0.8304 0.3579 1.0362 0.166 Uiso 1 1 calc R U . . .
C5S C 0.9696(9) 0.2902(10) 1.0441(8) 0.152(5) Uani 1 1 d . . . . .
H5S H 0.9684 0.2865 1.0949 0.182 Uiso 1 1 calc R U . . .
C6S C 1.0467(9) 0.2583(9) 1.0011(8) 0.134(4) Uani 1 1 d . . . . .
H6S H 1.1005 0.2365 1.0215 0.161 Uiso 1 1 calc R U . . .
C7S C 0.2801(7) 0.0558(6) 0.9940(6) 0.105(3) Uani 1 1 d . . . . .
H7S H 0.2571 0.0606 1.0436 0.125 Uiso 1 1 calc R U . . .
C8S C 0.2887(7) 0.1232(7) 0.9458(6) 0.106(3) Uani 1 1 d . . . . .
H8S H 0.2732 0.1750 0.9626 0.127 Uiso 1 1 calc R U . . .
C9S C 0.3192(7) 0.1195(7) 0.8731(7) 0.110(3) Uani 1 1 d . . . . .
H9S H 0.3218 0.1690 0.8398 0.131 Uiso 1 1 calc R U . . .
C10S C 0.3454(6) 0.0445(7) 0.8493(6) 0.101(3) Uani 1 1 d . . . . .
H10S H 0.3683 0.0403 0.7997 0.121 Uiso 1 1 calc R U . . .
C11S C 0.3383(9) -0.0263(9) 0.8986(9) 0.1424(19) Uani 1 1 d . . . . .
H11S H 0.3565 -0.0791 0.8825 0.171 Uiso 1 1 calc R U . . .
C12S C 0.3054(8) -0.0203(9) 0.9699(9) 0.1424(19) Uani 1 1 d . . . . .
H12S H 0.2999 -0.0685 1.0031 0.171 Uiso 1 1 calc R U . . .
C13S C 0.2553(5) 0.8742(6) 0.6834(5) 0.1424(19) Uani 1 1 d G . . . .
H13S H 0.3101 0.8607 0.6985 0.171 Uiso 1 1 calc R U . . .
C14S C 0.2203(5) 0.9436(5) 0.6266(5) 0.1424(19) Uani 1 1 d G . . . .
H14S H 0.2512 0.9776 0.6028 0.171 Uiso 1 1 calc R U . . .
C15S C 0.1402(6) 0.9633(5) 0.6046(5) 0.1424(19) Uani 1 1 d G . . . .
H15S H 0.1163 1.0108 0.5657 0.171 Uiso 1 1 calc R U . . .
C16S C 0.0951(5) 0.9136(6) 0.6394(5) 0.1424(19) Uani 1 1 d G . . . .
H16S H 0.0403 0.9271 0.6243 0.171 Uiso 1 1 calc R U . . .
C17S C 0.1301(6) 0.8442(6) 0.6962(6) 0.153(5) Uani 1 1 d G . . . .
H17S H 0.0993 0.8102 0.7200 0.183 Uiso 1 1 calc R U . . .
C18S C 0.2102(6) 0.8244(6) 0.7183(5) 0.266(14) Uani 1 1 d G . . . .
H18S H 0.2341 0.7770 0.7571 0.319 Uiso 1 1 calc R U . . .
C19S C 0.5207(6) 0.5708(6) 0.4840(5) 0.089(2) Uani 1 1 d . . . . .
H19S H 0.5348 0.6187 0.4732 0.107 Uiso 1 1 calc R U . . .
C20S C 0.4811(6) 0.5483(7) 0.5520(5) 0.099(3) Uani 1 1 d . . . . .
H20S H 0.4675 0.5816 0.5884 0.118 Uiso 1 1 calc R U . . .
C21S C 0.4608(5) 0.4789(6) 0.5685(5) 0.088(2) Uani 1 1 d . . . . .
H21S H 0.4339 0.4648 0.6160 0.106 Uiso 1 1 calc R U . . .
C22S C 1.0495(11) 0.0443(8) -0.0315(8) 0.134(5) Uani 1 1 d . . . . .
H22S H 1.0841 0.0750 -0.0530 0.161 Uiso 1 1 calc R U . . .
C23S C 0.9681(10) 0.0848(7) 0.0045(7) 0.122(4) Uani 1 1 d . . . . .
H23S H 0.9454 0.1443 0.0074 0.146 Uiso 1 1 calc R U . . .
C24S C 0.9189(9) 0.0403(8) 0.0365(7) 0.127(4) Uani 1 1 d . . . . .
H24S H 0.8625 0.0686 0.0623 0.152 Uiso 1 1 calc R U . . .
F14 F 0.8527(4) 0.6961(5) 0.6827(4) 0.151(3) Uani 1 1 d . . . . .
F15 F 0.7028(4) 0.6972(5) 0.6756(3) 0.137(2) Uani 1 1 d . . . . .
F13 F 0.8752(4) 0.7508(5) 0.7862(6) 0.184(4) Uani 1 1 d . . . . .
F0AA F 0.7428(11) 0.8174(5) 0.8924(5) 0.297(8) Uani 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
Sc1 N4 2.170(5) . ?
Sc1 N6 2.178(5) . ?
Sc1 N8 2.196(5) . ?
Sc1 N2 2.202(5) . ?
Sc1 N1 2.216(4) . ?
Sc1 Cl1 2.5259(16) . ?
Sc2 N13 2.165(5) . ?
Sc2 N15 2.167(5) . ?
Sc2 N11 2.184(5) . ?
Sc2 N17 2.207(5) . ?
Sc2 N10 2.217(4) . ?
Sc2 Cl1 2.5201(17) . ?
N1 C1 1.369(7) . ?
N1 C5 1.373(7) . ?
N2 C6 1.357(8) . ?
N2 N3 1.375(7) . ?
N3 C8 1.343(8) . ?
N3 B1 1.581(8) . ?
N4 C9 1.350(7) . ?
N4 N5 1.365(6) . ?
N5 C11 1.346(7) . ?
N5 B1 1.584(8) . ?
N8 C15 1.334(8) . ?
N8 N9 1.392(7) . ?
N9 C17 1.363(8) . ?
N9 B2 1.565(9) . ?
N6 C12 1.332(8) . ?
N6 N7 1.381(7) . ?
N7 C14 1.334(8) . ?
N7 B2 1.595(9) . ?
N10 C36 1.365(7) . ?
N10 C32 1.367(7) . ?
N11 C37 1.349(8) . ?
N11 N12 1.391(7) . ?
N12 C39 1.346(8) . ?
N12 B3 1.588(8) . ?
N13 C40 1.367(8) . ?
N13 N14 1.382(7) . ?
N14 C42 1.352(8) . ?
N14 B3 1.562(9) . ?
N15 C43 1.327(8) . ?
N15 N16 1.384(7) . ?
N16 C45 1.329(9) . ?
N16 B4 1.587(8) . ?
N17 C46 1.344(8) . ?
N17 N18 1.376(7) . ?
N18 C48 1.335(9) . ?
N18 B4 1.576(9) . ?
C1 C2 1.396(8) . ?
C1 B2 1.637(9) . ?
C2 C3 1.378(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 B1 1.633(9) . ?
C6 C7 1.368(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C18 C23 1.412(9) . ?
C18 C19 1.412(8) . ?
C18 B1 1.582(9) . ?
C23 C22 1.367(10) . ?
C23 H23 0.9500 . ?
C22 C21 1.369(10) . ?
C22 H22 0.9500 . ?
C21 C20 1.393(10) . ?
C21 C24 1.532(10) . ?
C20 C19 1.399(9) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 C16 1.388(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12 C13 1.366(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C25 C26 1.395(9) . ?
C25 C30 1.407(10) . ?
C25 B2 1.596(9) . ?
C26 C27 1.381(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(13) . ?
C28 C31 1.533(11) . ?
C29 C30 1.408(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 C35 1.377(8) . ?
C36 B3 1.646(8) . ?
C35 C34 1.383(8) . ?
C35 H35 0.9500 . ?
C34 C33 1.382(9) . ?
C34 H34 0.9500 . ?
C33 C32 1.369(8) . ?
C33 H33 0.9500 . ?
C32 B4 1.653(9) . ?
C40 C41 1.370(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C37 C38 1.379(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.368(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C49 C54 1.388(9) . ?
C49 C50 1.400(8) . ?
C49 B3 1.612(9) . ?
C54 C53 1.366(10) . ?
C54 H54 0.9500 . ?
C53 C52 1.395(12) . ?
C53 H53 0.9500 . ?
C52 C51 1.371(11) . ?
C52 C55 1.524(11) . ?
C51 C50 1.408(9) . ?
C51 H51 0.9500 . ?
C50 H50 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C43 C44 1.350(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.361(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.348(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C57A C58A 1.3900 . ?
C57A C56 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59 1.3900 . ?
C58A H58A 0.9500 . ?
C59 C58B 1.33(2) . ?
C59 C60A 1.377(19) . ?
C59 C60B 1.3900 . ?
C59 C62 1.539(8) . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C56 1.3900 . ?
C61B H61B 0.9500 . ?
C56 C57B 1.350(16) . ?
C56 C61A 1.353(19) . ?
C56 B4 1.663(8) . ?
C60A C61A 1.37(2) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C57B C58B 1.41(2) . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
F1 C64 1.338(9) . ?
F2 C65 1.330(9) . ?
F3 C66 1.359(9) . ?
F4 C67 1.402(10) . ?
F5 C68 1.356(9) . ?
F6 C70 1.323(11) . ?
F7 C71 1.306(11) . ?
F8 C72 1.379(12) . ?
F9 C73 1.341(12) . ?
F10 C74 1.349(11) . ?
F11A C76 1.324(8) . ?
F11B B5 1.778(17) . ?
F11B C76 1.796(16) . ?
C63 C64 1.378(12) . ?
C63 C68 1.386(11) . ?
C63 B5 1.691(14) . ?
C64 C65 1.376(12) . ?
C65 C66 1.350(13) . ?
C66 C67 1.320(12) . ?
C67 C68 1.361(11) . ?
C69 C74 1.361(13) . ?
C69 C70 1.386(12) . ?
C69 B5 1.682(15) . ?
C70 C71 1.425(14) . ?
C71 C72 1.363(14) . ?
C72 C73 1.382(13) . ?
C73 C74 1.322(13) . ?
C79 F14 1.327(8) . ?
C79 C80 1.3900 . ?
C79 C78 1.3900 . ?
C80 F15 1.339(8) . ?
C80 C75 1.3900 . ?
C75 C76 1.3900 . ?
C75 B5 1.654(12) . ?
C76 C77 1.3900 . ?
C77 F0AA 1.315(7) . ?
C77 C78 1.3900 . ?
C78 F13 1.294(8) . ?
B5 H5 1.0000 . ?
C1S C6S 1.325(15) . ?
C1S C2S 1.348(14) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.380(15) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.335(14) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.490(16) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.349(17) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.347(14) . ?
C7S C12S 1.381(16) . ?
C7S H7S 0.9500 . ?
C8S C9S 1.378(15) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.357(13) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.393(15) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.364(18) . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9500 . ?
C16S C17S 1.3900 . ?
C16S H16S 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17S 0.9500 . ?
C18S H18S 0.9500 . ?
C19S C20S 1.377(13) . ?
C19S C21S 1.394(11) 2_666 ?
C19S H19S 0.9500 . ?
C20S C21S 1.373(13) . ?
C20S H20S 0.9500 . ?
C21S C19S 1.394(11) 2_666 ?
C21S H21S 0.9500 . ?
C22S C24S 1.356(15) 2_755 ?
C22S C23S 1.359(18) . ?
C22S H22S 0.9500 . ?
C23S C24S 1.365(17) . ?
C23S H23S 0.9500 . ?
C24S C22S 1.356(15) 2_755 ?
C24S H24S 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
N4 Sc1 N6 91.17(19) . . ?
N4 Sc1 N8 170.10(18) . . ?
N6 Sc1 N8 82.1(2) . . ?
N4 Sc1 N2 85.28(19) . . ?
N6 Sc1 N2 171.56(18) . . ?
N8 Sc1 N2 100.35(19) . . ?
N4 Sc1 N1 85.18(17) . . ?
N6 Sc1 N1 86.85(18) . . ?
N8 Sc1 N1 87.18(17) . . ?
N2 Sc1 N1 85.22(17) . . ?
N4 Sc1 Cl1 99.22(13) . . ?
N6 Sc1 Cl1 97.66(14) . . ?
N8 Sc1 Cl1 88.93(13) . . ?
N2 Sc1 Cl1 90.47(13) . . ?
N1 Sc1 Cl1 173.59(15) . . ?
N13 Sc2 N15 92.5(2) . . ?
N13 Sc2 N11 85.30(19) . . ?
N15 Sc2 N11 173.0(2) . . ?
N13 Sc2 N17 169.01(18) . . ?
N15 Sc2 N17 85.2(2) . . ?
N11 Sc2 N17 95.7(2) . . ?
N13 Sc2 N10 84.09(17) . . ?
N15 Sc2 N10 87.02(19) . . ?
N11 Sc2 N10 86.16(18) . . ?
N17 Sc2 N10 85.06(18) . . ?
N13 Sc2 Cl1 99.42(13) . . ?
N15 Sc2 Cl1 97.06(15) . . ?
N11 Sc2 Cl1 89.84(14) . . ?
N17 Sc2 Cl1 91.53(14) . . ?
N10 Sc2 Cl1 174.46(14) . . ?
Sc2 Cl1 Sc1 129.87(7) . . ?
C1 N1 C5 122.2(5) . . ?
C1 N1 Sc1 116.8(3) . . ?
C5 N1 Sc1 118.6(3) . . ?
C6 N2 N3 106.1(5) . . ?
C6 N2 Sc1 132.5(4) . . ?
N3 N2 Sc1 120.0(3) . . ?
C8 N3 N2 108.9(5) . . ?
C8 N3 B1 129.9(5) . . ?
N2 N3 B1 119.5(4) . . ?
C9 N4 N5 107.1(5) . . ?
C9 N4 Sc1 134.7(4) . . ?
N5 N4 Sc1 117.2(4) . . ?
C11 N5 N4 108.1(5) . . ?
C11 N5 B1 128.0(5) . . ?
N4 N5 B1 123.8(5) . . ?
C15 N8 N9 106.5(5) . . ?
C15 N8 Sc1 132.1(4) . . ?
N9 N8 Sc1 121.0(4) . . ?
C17 N9 N8 107.7(5) . . ?
C17 N9 B2 133.6(5) . . ?
N8 N9 B2 118.4(5) . . ?
C12 N6 N7 106.6(5) . . ?
C12 N6 Sc1 136.3(4) . . ?
N7 N6 Sc1 117.1(4) . . ?
C14 N7 N6 108.3(5) . . ?
C14 N7 B2 128.0(5) . . ?
N6 N7 B2 123.4(5) . . ?
C36 N10 C32 122.4(5) . . ?
C36 N10 Sc2 119.9(3) . . ?
C32 N10 Sc2 116.6(4) . . ?
C37 N11 N12 105.4(5) . . ?
C37 N11 Sc2 132.5(4) . . ?
N12 N11 Sc2 120.2(4) . . ?
C39 N12 N11 108.8(5) . . ?
C39 N12 B3 131.2(5) . . ?
N11 N12 B3 118.9(5) . . ?
C40 N13 N14 106.7(5) . . ?
C40 N13 Sc2 135.4(4) . . ?
N14 N13 Sc2 117.7(4) . . ?
C42 N14 N13 108.0(5) . . ?
C42 N14 B3 128.8(5) . . ?
N13 N14 B3 123.0(5) . . ?
C43 N15 N16 106.0(5) . . ?
C43 N15 Sc2 135.3(5) . . ?
N16 N15 Sc2 118.0(4) . . ?
C45 N16 N15 107.8(6) . . ?
C45 N16 B4 130.2(6) . . ?
N15 N16 B4 121.8(5) . . ?
C46 N17 N18 107.1(5) . . ?
C46 N17 Sc2 131.8(4) . . ?
N18 N17 Sc2 121.0(4) . . ?
C48 N18 N17 107.6(5) . . ?
C48 N18 B4 134.5(5) . . ?
N17 N18 B4 117.8(4) . . ?
N1 C1 C2 118.3(5) . . ?
N1 C1 B2 121.3(5) . . ?
C2 C1 B2 120.1(5) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 118.7(5) . . ?
N1 C5 B1 118.7(5) . . ?
C4 C5 B1 122.4(5) . . ?
N2 C6 C7 110.9(6) . . ?
N2 C6 H6 124.6 . . ?
C7 C6 H6 124.6 . . ?
C6 C7 C8 104.9(6) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C7 109.2(6) . . ?
N3 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
N4 C9 C10 110.3(6) . . ?
N4 C9 H9 124.9 . . ?
C10 C9 H9 124.9 . . ?
C11 C10 C9 104.4(6) . . ?
C11 C10 H10 127.8 . . ?
C9 C10 H10 127.8 . . ?
N5 C11 C10 110.0(5) . . ?
N5 C11 H11 125.0 . . ?
C10 C11 H11 125.0 . . ?
C23 C18 C19 114.3(6) . . ?
C23 C18 B1 122.0(5) . . ?
C19 C18 B1 122.3(6) . . ?
C22 C23 C18 123.8(7) . . ?
C22 C23 H23 118.1 . . ?
C18 C23 H23 118.1 . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C21 C20 117.8(6) . . ?
C22 C21 C24 122.9(8) . . ?
C20 C21 C24 119.3(7) . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C15 C16 111.5(6) . . ?
N8 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C17 C16 C15 104.5(6) . . ?
C17 C16 H16 127.7 . . ?
C15 C16 H16 127.7 . . ?
N9 C17 C16 109.6(6) . . ?
N9 C17 H17 125.2 . . ?
C16 C17 H17 125.2 . . ?
N6 C12 C13 111.6(6) . . ?
N6 C12 H12 124.2 . . ?
C13 C12 H12 124.2 . . ?
C12 C13 C14 104.1(6) . . ?
C12 C13 H13 127.9 . . ?
C14 C13 H13 127.9 . . ?
N7 C14 C13 109.4(6) . . ?
N7 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
C26 C25 C30 114.5(6) . . ?
C26 C25 B2 126.4(6) . . ?
C30 C25 B2 117.9(6) . . ?
C27 C26 C25 123.0(7) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C26 121.7(8) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 117.4(7) . . ?
C29 C28 C31 119.6(9) . . ?
C27 C28 C31 122.9(9) . . ?
C28 C29 C30 121.0(8) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 122.3(8) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C36 C35 118.3(5) . . ?
N10 C36 B3 118.1(5) . . ?
C35 C36 B3 123.4(5) . . ?
C36 C35 C34 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C33 C34 C35 118.4(5) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C32 C33 C34 121.4(5) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
N10 C32 C33 118.4(5) . . ?
N10 C32 B4 121.7(5) . . ?
C33 C32 B4 119.7(5) . . ?
N13 C40 C41 109.9(6) . . ?
N13 C40 H40 125.0 . . ?
C41 C40 H40 125.0 . . ?
C40 C41 C42 105.8(6) . . ?
C40 C41 H41 127.1 . . ?
C42 C41 H41 127.1 . . ?
N14 C42 C41 109.5(6) . . ?
N14 C42 H42 125.2 . . ?
C41 C42 H42 125.2 . . ?
N11 C37 C38 111.1(6) . . ?
N11 C37 H37 124.5 . . ?
C38 C37 H37 124.5 . . ?
C39 C38 C37 105.3(6) . . ?
C39 C38 H38 127.4 . . ?
C37 C38 H38 127.4 . . ?
N12 C39 C38 109.4(6) . . ?
N12 C39 H39 125.3 . . ?
C38 C39 H39 125.3 . . ?
C54 C49 C50 115.3(6) . . ?
C54 C49 B3 120.8(5) . . ?
C50 C49 B3 123.4(5) . . ?
C53 C54 C49 123.2(7) . . ?
C53 C54 H54 118.4 . . ?
C49 C54 H54 118.4 . . ?
C54 C53 C52 121.0(8) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C51 C52 C53 117.6(7) . . ?
C51 C52 C55 121.4(8) . . ?
C53 C52 C55 121.0(8) . . ?
C52 C51 C50 120.9(7) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C49 C50 C51 121.6(6) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N15 C43 C44 111.2(7) . . ?
N15 C43 H43 124.4 . . ?
C44 C43 H43 124.4 . . ?
C43 C44 C45 105.4(7) . . ?
C43 C44 H44 127.3 . . ?
C45 C44 H44 127.3 . . ?
N16 C45 C44 109.6(7) . . ?
N16 C45 H45 125.2 . . ?
C44 C45 H45 125.2 . . ?
N17 C46 C47 110.9(6) . . ?
N17 C46 H46 124.5 . . ?
C47 C46 H46 124.5 . . ?
C46 C47 C48 104.8(7) . . ?
C46 C47 H47 127.6 . . ?
C48 C47 H47 127.6 . . ?
N18 C48 C47 109.6(7) . . ?
N18 C48 H48 125.2 . . ?
C47 C48 H48 125.2 . . ?
C58A C57A C56 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56 C57A H57A 120.0 . . ?
C57A C58A C59 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59 C58A H58A 120.0 . . ?
C58B C59 C60B 110.6(7) . . ?
C60A C59 C58A 113.7(7) . . ?
C58B C59 C62 122.3(9) . . ?
C60A C59 C62 118.2(9) . . ?
C60B C59 C62 120.0(6) . . ?
C58A C59 C62 119.9(6) . . ?
C59 C60B C61B 120.0 . . ?
C59 C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C56 C61B C60B 120.0 . . ?
C56 C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C57B C56 C61B 110.6(7) . . ?
C61A C56 C57A 110.2(7) . . ?
C57B C56 B4 126.3(8) . . ?
C61A C56 B4 117.1(9) . . ?
C61B C56 B4 116.6(4) . . ?
C57A C56 B4 123.2(4) . . ?
C61A C60A C59 117.6(14) . . ?
C61A C60A H60A 121.2 . . ?
C59 C60A H60A 121.2 . . ?
C56 C61A C60A 124.5(15) . . ?
C56 C61A H61A 117.8 . . ?
C60A C61A H61A 117.8 . . ?
C56 C57B C58B 120.7(14) . . ?
C56 C57B H57B 119.6 . . ?
C58B C57B H57B 119.6 . . ?
C59 C58B C57B 120.8(13) . . ?
C59 C58B H58B 119.6 . . ?
C57B C58B H58B 119.6 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 B2 N7 106.2(5) . . ?
N9 B2 C25 116.6(6) . . ?
N7 B2 C25 104.9(5) . . ?
N9 B2 C1 103.8(5) . . ?
N7 B2 C1 111.3(5) . . ?
C25 B2 C1 113.9(5) . . ?
N3 B1 C18 111.3(5) . . ?
N3 B1 N5 108.6(4) . . ?
C18 B1 N5 104.9(5) . . ?
N3 B1 C5 103.1(5) . . ?
C18 B1 C5 118.4(5) . . ?
N5 B1 C5 110.3(5) . . ?
N14 B3 N12 109.2(5) . . ?
N14 B3 C49 106.3(5) . . ?
N12 B3 C49 109.4(5) . . ?
N14 B3 C36 109.6(5) . . ?
N12 B3 C36 104.5(5) . . ?
C49 B3 C36 117.6(5) . . ?
N18 B4 N16 105.1(5) . . ?
N18 B4 C32 106.4(5) . . ?
N16 B4 C32 111.8(5) . . ?
N18 B4 C56 115.5(5) . . ?
N16 B4 C56 105.6(5) . . ?
C32 B4 C56 112.3(5) . . ?
B5 F11B C76 95.9(7) . . ?
C64 C63 C68 113.0(7) . . ?
C64 C63 B5 115.1(8) . . ?
C68 C63 B5 129.3(8) . . ?
F1 C64 C65 115.6(8) . . ?
F1 C64 C63 119.6(8) . . ?
C65 C64 C63 124.7(8) . . ?
F2 C65 C66 120.9(9) . . ?
F2 C65 C64 121.0(10) . . ?
C66 C65 C64 118.1(7) . . ?
C67 C66 C65 120.1(7) . . ?
C67 C66 F3 119.7(9) . . ?
C65 C66 F3 120.2(9) . . ?
C66 C67 C68 121.4(8) . . ?
C66 C67 F4 121.3(8) . . ?
C68 C67 F4 117.3(8) . . ?
F5 C68 C67 116.5(8) . . ?
F5 C68 C63 120.8(7) . . ?
C67 C68 C63 122.7(8) . . ?
C74 C69 C70 115.1(9) . . ?
C74 C69 B5 130.9(8) . . ?
C70 C69 B5 113.4(8) . . ?
F6 C70 C69 120.0(10) . . ?
F6 C70 C71 116.0(9) . . ?
C69 C70 C71 124.0(9) . . ?
F7 C71 C72 124.8(11) . . ?
F7 C71 C70 120.2(11) . . ?
C72 C71 C70 114.8(9) . . ?
C71 C72 F8 120.2(9) . . ?
C71 C72 C73 122.0(10) . . ?
F8 C72 C73 117.7(10) . . ?
C74 C73 F9 121.4(9) . . ?
C74 C73 C72 119.7(11) . . ?
F9 C73 C72 118.9(10) . . ?
C73 C74 F10 115.1(10) . . ?
C73 C74 C69 124.2(10) . . ?
F10 C74 C69 120.7(9) . . ?
F14 C79 C80 120.4(6) . . ?
F14 C79 C78 119.5(6) . . ?
C80 C79 C78 120.0 . . ?
F15 C80 C75 125.8(6) . . ?
F15 C80 C79 114.1(6) . . ?
C75 C80 C79 120.0 . . ?
C76 C75 C80 120.0 . . ?
C76 C75 B5 121.0(6) . . ?
C80 C75 B5 119.0(6) . . ?
F11A C76 C75 121.2(6) . . ?
F11A C76 C77 118.7(6) . . ?
C75 C76 C77 120.0 . . ?
C75 C76 F11B 73.9(5) . . ?
C77 C76 F11B 165.0(6) . . ?
F0AA C77 C78 116.3(9) . . ?
F0AA C77 C76 123.7(9) . . ?
C78 C77 C76 120.0 . . ?
F13 C78 C77 125.2(7) . . ?
F13 C78 C79 114.8(7) . . ?
C77 C78 C79 120.0 . . ?
C75 B5 C69 110.3(8) . . ?
C75 B5 C63 111.5(8) . . ?
C69 B5 C63 107.8(8) . . ?
C75 B5 F11B 68.8(7) . . ?
C69 B5 F11B 147.6(9) . . ?
C63 B5 F11B 102.0(8) . . ?
C75 B5 H5 109.1 . . ?
C69 B5 H5 109.1 . . ?
C63 B5 H5 109.1 . . ?
C6S C1S C2S 119.9(12) . . ?
C6S C1S H1S 120.1 . . ?
C2S C1S H1S 120.1 . . ?
C1S C2S C3S 122.2(11) . . ?
C1S C2S H2S 118.9 . . ?
C3S C2S H2S 118.9 . . ?
C4S C3S C2S 119.7(12) . . ?
C4S C3S H3S 120.1 . . ?
C2S C3S H3S 120.1 . . ?
C3S C4S C5S 118.0(12) . . ?
C3S C4S H4S 121.0 . . ?
C5S C4S H4S 121.0 . . ?
C6S C5S C4S 117.6(12) . . ?
C6S C5S H5S 121.2 . . ?
C4S C5S H5S 121.2 . . ?
C1S C6S C5S 122.4(13) . . ?
C1S C6S H6S 118.8 . . ?
C5S C6S H6S 118.8 . . ?
C8S C7S C12S 118.7(11) . . ?
C8S C7S H7S 120.6 . . ?
C12S C7S H7S 120.6 . . ?
C7S C8S C9S 122.1(10) . . ?
C7S C8S H8S 118.9 . . ?
C9S C8S H8S 118.9 . . ?
C10S C9S C8S 119.4(11) . . ?
C10S C9S H9S 120.3 . . ?
C8S C9S H9S 120.3 . . ?
C9S C10S C11S 119.2(12) . . ?
C9S C10S H10S 120.4 . . ?
C11S C10S H10S 120.4 . . ?
C12S C11S C10S 120.3(14) . . ?
C12S C11S H11S 119.8 . . ?
C10S C11S H11S 119.8 . . ?
C11S C12S C7S 120.1(14) . . ?
C11S C12S H12S 119.9 . . ?
C7S C12S H12S 119.9 . . ?
C14S C13S C18S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C18S C13S H13S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C17S C16S H16S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17S 120.0 . . ?
C18S C17S H17S 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S H18S 120.0 . . ?
C13S C18S H18S 120.0 . . ?
C20S C19S C21S 117.8(9) . 2_666 ?
C20S C19S H19S 121.1 . . ?
C21S C19S H19S 121.1 2_666 . ?
C21S C20S C19S 121.8(8) . . ?
C21S C20S H20S 119.1 . . ?
C19S C20S H20S 119.1 . . ?
C20S C21S C19S 120.5(8) . 2_666 ?
C20S C21S H21S 119.8 . . ?
C19S C21S H21S 119.8 2_666 . ?
C24S C22S C23S 119.7(13) 2_755 . ?
C24S C22S H22S 120.2 2_755 . ?
C23S C22S H22S 120.2 . . ?
C22S C23S C24S 120.3(11) . . ?
C22S C23S H23S 119.9 . . ?
C24S C23S H23S 119.9 . . ?
C22S C24S C23S 120.0(13) 2_755 . ?
C22S C24S H24S 120.0 2_755 . ?
C23S C24S H24S 120.0 . . ?

_refine_diff_density_max         1.624
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.143

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_l_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1963950'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H37 B2 N9 O Sc, C19 H3 B F15'
_chemical_formula_sum            'C54 H40 B3 F15 N9 O Sc'
_chemical_formula_weight         1193.34

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.552(5)
_cell_length_b                   13.862(5)
_cell_length_c                   18.123(8)
_cell_angle_alpha                105.430(11)
_cell_angle_beta                 94.261(12)
_cell_angle_gamma                115.595(8)
_cell_volume                     2676(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3418
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      18.43

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57817
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             9346
_reflns_number_gt                4533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9346
_refine_ls_number_parameters     748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2176
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc01 Sc 0.30362(7) 0.51939(8) 0.66536(5) 0.0381(3) Uani 1 1 d . . . . .
F1 F 0.5384(4) 0.2607(6) 0.9080(3) 0.1260(17) Uani 1 1 d . . . . .
F2 F 0.3380(4) 0.0833(6) 0.9012(3) 0.194(3) Uani 1 1 d . . . . .
F3 F 0.3403(5) -0.1146(5) 0.8967(3) 0.210(4) Uani 1 1 d . . . . .
F4 F 0.5508(6) -0.1242(4) 0.9022(2) 0.164(3) Uani 1 1 d . . . . .
F5 F 0.7501(4) 0.0495(3) 0.9065(2) 0.0918(12) Uani 1 1 d . . . . .
F6 F 0.7709(4) 0.4805(4) 0.8710(3) 0.1192(15) Uani 1 1 d . . . . .
F7 F 0.7103(5) 0.4780(5) 0.7280(4) 0.157(2) Uani 1 1 d . . . . .
F8 F 0.6542(4) 0.2955(5) 0.6024(3) 0.145(2) Uani 1 1 d . . . . .
F9 F 0.6672(4) 0.1151(4) 0.6248(2) 0.1117(15) Uani 1 1 d . . . . .
F10 F 0.7346(3) 0.1188(3) 0.76729(18) 0.0778(10) Uani 1 1 d . . . . .
F11 F 0.9797(3) 0.3384(3) 0.82506(19) 0.0761(10) Uani 1 1 d . . . . .
F12 F 1.1864(3) 0.3455(4) 0.8627(2) 0.1103(14) Uani 1 1 d . . . . .
F13 F 1.2427(4) 0.2956(5) 0.9905(3) 0.1355(18) Uani 1 1 d . . . . .
F14 F 1.0785(4) 0.2369(4) 1.0800(2) 0.1322(17) Uani 1 1 d . . . . .
F15 F 0.8654(3) 0.2264(3) 1.04228(18) 0.0914(12) Uani 1 1 d . . . . .
C37 C 0.6592(5) 0.1686(6) 0.9124(3) 0.0656(17) Uani 1 1 d . . . . .
C38 C 0.5467(7) 0.1666(8) 0.9089(4) 0.087(2) Uani 1 1 d . . . . .
C39 C 0.4413(7) 0.0730(12) 0.9040(5) 0.134(5) Uani 1 1 d . . . . .
C40 C 0.4424(11) -0.0241(10) 0.9012(5) 0.139(6) Uani 1 1 d . . . . .
C41 C 0.5503(9) -0.0276(7) 0.9041(4) 0.113(4) Uani 1 1 d . . . . .
C42 C 0.6523(6) 0.0655(6) 0.9088(3) 0.0736(19) Uani 1 1 d . . . . .
C43 C 0.7503(4) 0.2953(5) 0.8286(3) 0.0558(14) Uani 1 1 d . . . . .
C44 C 0.7441(6) 0.3857(6) 0.8120(5) 0.0794(19) Uani 1 1 d . . . . .
C45 C 0.7142(6) 0.3867(8) 0.7372(6) 0.093(2) Uani 1 1 d . . . . .
C46 C 0.6861(6) 0.2940(10) 0.6748(5) 0.093(3) Uani 1 1 d . . . . .
C47 C 0.6920(5) 0.2046(7) 0.6867(4) 0.0728(18) Uani 1 1 d . . . . .
C48 C 0.7253(5) 0.2092(6) 0.7612(3) 0.0608(16) Uani 1 1 d . . . . .
C49 C 0.9064(4) 0.2787(4) 0.9304(3) 0.0503(13) Uani 1 1 d . . . . .
C50 C 0.9954(5) 0.3087(4) 0.8892(3) 0.0532(14) Uani 1 1 d . . . . .
C51 C 1.1050(6) 0.3148(5) 0.9077(4) 0.0707(18) Uani 1 1 d . . . . .
C52 C 1.1344(6) 0.2916(6) 0.9714(4) 0.083(2) Uani 1 1 d . . . . .
C53 C 1.0533(7) 0.2616(6) 1.0156(4) 0.0764(19) Uani 1 1 d . . . . .
C54 C 0.9429(5) 0.2552(5) 0.9946(3) 0.0650(17) Uani 1 1 d . . . . .
C12 C 0.4991(4) 0.4512(4) 0.5921(3) 0.0461(13) Uani 1 1 d . . . . .
H12 H 0.5657 0.4996 0.6353 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7980(6) 0.3916(6) 0.9896(4) 0.090(2) Uani 1 1 d . . . . .
H36A H 0.7252 0.4014 0.9853 0.135 Uiso 1 1 calc R U . . .
H36B H 0.8118 0.3771 1.0386 0.135 Uiso 1 1 calc R U . . .
H36C H 0.8678 0.4606 0.9896 0.135 Uiso 1 1 calc R U . . .
C13 C 0.5027(4) 0.3808(5) 0.5248(3) 0.0488(13) Uani 1 1 d . . . . .
H13 H 0.5700 0.3704 0.5121 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3880(5) 0.3283(4) 0.4796(3) 0.0443(12) Uani 1 1 d . . . . .
H14 H 0.3617 0.2738 0.4285 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0003(4) 0.2016(4) 0.5353(3) 0.0522(14) Uani 1 1 d . . . . .
H17 H -0.0499 0.1489 0.4859 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0283(5) 0.2027(5) 0.6067(4) 0.0622(16) Uani 1 1 d . . . . .
H16 H -0.1009 0.1508 0.6163 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0670(5) 0.2921(5) 0.6611(3) 0.0580(15) Uani 1 1 d . . . . .
H15 H 0.0726 0.3136 0.7162 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1385(4) 0.2423(4) 0.4013(3) 0.0432(12) Uani 1 1 d . . . . .
C26 C 0.0894(5) 0.1264(5) 0.3878(4) 0.0637(16) Uani 1 1 d . . . . .
H26 H 0.0816 0.0996 0.4312 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0514(6) 0.0484(5) 0.3119(4) 0.0811(19) Uani 1 1 d . . . . .
H27 H 0.0162 -0.0301 0.3055 0.097 Uiso 1 1 calc R U . . .
C28 C 0.0624(6) 0.0800(6) 0.2472(4) 0.0753(18) Uani 1 1 d . . . . .
C29 C 0.1183(5) 0.1951(6) 0.2596(3) 0.0662(17) Uani 1 1 d . . . . .
H29 H 0.1314 0.2211 0.2159 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1557(4) 0.2733(5) 0.3343(3) 0.0475(13) Uani 1 1 d . . . . .
H30 H 0.1950 0.3516 0.3403 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0171(7) -0.0035(7) 0.1663(4) 0.126(3) Uani 1 1 d . . . . .
H31A H 0.0341 0.0369 0.1282 0.189 Uiso 1 1 calc R U . . .
H31B H 0.0578 -0.0507 0.1602 0.189 Uiso 1 1 calc R U . . .
H31C H -0.0704 -0.0517 0.1573 0.189 Uiso 1 1 calc R U . . .
C1 C 0.1741(4) 0.4486(4) 0.4919(3) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.1021(4) 0.4539(4) 0.4324(3) 0.0376(11) Uani 1 1 d . . . . .
H2 H 0.0597 0.3896 0.3864 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0907(4) 0.5494(4) 0.4384(3) 0.0417(12) Uani 1 1 d . . . . .
H3 H 0.0414 0.5518 0.3973 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1514(4) 0.6402(4) 0.5044(3) 0.0386(11) Uani 1 1 d . . . . .
H4 H 0.1457 0.7076 0.5090 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2214(4) 0.6370(4) 0.5655(3) 0.0343(11) Uani 1 1 d . . . . .
C18 C 0.2906(4) 0.8569(4) 0.6422(3) 0.0427(12) Uani 1 1 d . . . . .
C19 C 0.3251(5) 0.8911(4) 0.5784(3) 0.0593(15) Uani 1 1 d . . . . .
H19 H 0.3424 0.8433 0.5384 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3356(6) 0.9908(5) 0.5701(4) 0.0724(18) Uani 1 1 d . . . . .
H20 H 0.3603 1.0101 0.5255 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3111(6) 1.0608(6) 0.6247(4) 0.0788(19) Uani 1 1 d . . . . .
C22 C 0.2863(6) 1.0347(6) 0.6923(4) 0.088(2) Uani 1 1 d . . . . .
H22 H 0.2758 1.0861 0.7339 0.106 Uiso 1 1 calc R U . . .
C23 C 0.2767(5) 0.9347(5) 0.6999(4) 0.0687(17) Uani 1 1 d . . . . .
H23 H 0.2598 0.9194 0.7470 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3152(9) 1.1680(7) 0.6141(6) 0.144(4) Uani 1 1 d . . . . .
H24A H 0.2949 1.2079 0.6596 0.216 Uiso 1 1 calc R U . . .
H24B H 0.3967 1.2175 0.6096 0.216 Uiso 1 1 calc R U . . .
H24C H 0.2566 1.1472 0.5665 0.216 Uiso 1 1 calc R U . . .
C6 C 0.1243(5) 0.5731(5) 0.7671(3) 0.0545(14) Uani 1 1 d . . . . .
H6 H 0.1062 0.5127 0.7875 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0703(5) 0.6396(5) 0.7773(3) 0.0607(15) Uani 1 1 d . . . . .
H7 H 0.0084 0.6352 0.8055 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1231(4) 0.7152(5) 0.7385(3) 0.0521(14) Uani 1 1 d . . . . .
H8 H 0.1028 0.7724 0.7345 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5182(4) 0.8669(4) 0.7013(3) 0.0536(14) Uani 1 1 d . . . . .
H11 H 0.5229 0.9368 0.7005 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6150(5) 0.8521(5) 0.7246(3) 0.0590(15) Uani 1 1 d . . . . .
H10 H 0.6978 0.9077 0.7424 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5661(4) 0.7405(5) 0.7165(3) 0.0482(13) Uani 1 1 d . . . . .
H9 H 0.6108 0.7041 0.7286 0.058 Uiso 1 1 calc R U . . .
B3 B 0.7797(5) 0.2846(5) 0.9154(4) 0.0531(16) Uani 1 1 d . . . . .
B2 B 0.1843(5) 0.3354(5) 0.4873(3) 0.0382(13) Uani 1 1 d . . . . .
B1 B 0.2838(5) 0.7417(5) 0.6479(3) 0.0410(14) Uani 1 1 d . . . . .
N6 N 0.3884(3) 0.4423(3) 0.5886(2) 0.0380(9) Uani 1 1 d . . . . .
N7 N 0.3192(3) 0.3648(3) 0.5178(2) 0.0354(9) Uani 1 1 d . . . . .
N9 N 0.1101(3) 0.2867(3) 0.5468(2) 0.0396(10) Uani 1 1 d . . . . .
N8 N 0.1523(3) 0.3454(3) 0.6249(2) 0.0439(10) Uani 1 1 d . . . . .
N1 N 0.2287(3) 0.5398(3) 0.5583(2) 0.0319(9) Uani 1 1 d . . . . .
N2 N 0.2072(3) 0.6042(3) 0.7240(2) 0.0457(10) Uani 1 1 d . . . . .
N3 N 0.2071(3) 0.6950(3) 0.7076(2) 0.0383(9) Uani 1 1 d . . . . .
N5 N 0.4171(3) 0.7691(3) 0.6800(2) 0.0395(10) Uani 1 1 d . . . . .
N4 N 0.4468(3) 0.6889(3) 0.6893(2) 0.0406(10) Uani 1 1 d . . . . .
O1 O 0.3772(3) 0.5136(3) 0.77383(19) 0.0572(10) Uani 1 1 d . . . . .
C35 C 0.4197(6) 0.4375(6) 0.7879(4) 0.0783(19) Uani 1 1 d . . . . .
H35A H 0.4703 0.4263 0.7505 0.094 Uiso 1 1 calc R U . . .
H35B H 0.3503 0.3629 0.7808 0.094 Uiso 1 1 calc R U . . .
C34 C 0.4914(8) 0.4880(10) 0.8688(5) 0.133(4) Uani 1 1 d . . . . .
H34A H 0.4557 0.4368 0.8993 0.160 Uiso 1 1 calc R U . . .
H34B H 0.5756 0.5015 0.8691 0.160 Uiso 1 1 calc R U . . .
C33 C 0.4895(9) 0.5928(10) 0.9021(5) 0.151(4) Uani 1 1 d . . . . .
H33A H 0.4650 0.5963 0.9530 0.181 Uiso 1 1 calc R U . . .
H33B H 0.5714 0.6569 0.9115 0.181 Uiso 1 1 calc R U . . .
C32 C 0.4074(6) 0.6013(6) 0.8506(3) 0.084(2) Uani 1 1 d . . . . .
H32B H 0.4442 0.6776 0.8452 0.101 Uiso 1 1 calc R U . . .
H32A H 0.3333 0.5894 0.8710 0.101 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
Sc01 O1 2.145(3) . ?
Sc01 N6 2.150(4) . ?
Sc01 N4 2.152(4) . ?
Sc01 N2 2.175(4) . ?
Sc01 N8 2.204(4) . ?
Sc01 N1 2.232(3) . ?
F1 C38 1.358(9) . ?
F2 C39 1.362(12) . ?
F3 C40 1.328(9) . ?
F4 C41 1.332(12) . ?
F5 C42 1.340(8) . ?
F6 C44 1.341(8) . ?
F7 C45 1.340(8) . ?
F8 C46 1.352(8) . ?
F9 C47 1.329(8) . ?
F10 C48 1.339(7) . ?
F11 C50 1.361(6) . ?
F12 C51 1.351(6) . ?
F13 C52 1.350(7) . ?
F14 C53 1.355(7) . ?
F15 C54 1.351(6) . ?
C37 C42 1.377(9) . ?
C37 C38 1.396(9) . ?
C37 B3 1.648(8) . ?
C38 C39 1.371(12) . ?
C39 C40 1.340(16) . ?
C40 C41 1.375(16) . ?
C41 C42 1.344(9) . ?
C43 C48 1.364(8) . ?
C43 C44 1.395(8) . ?
C43 B3 1.650(8) . ?
C44 C45 1.386(10) . ?
C45 C46 1.352(11) . ?
C46 C47 1.344(10) . ?
C47 C48 1.360(8) . ?
C49 C50 1.366(7) . ?
C49 C54 1.386(7) . ?
C49 B3 1.634(8) . ?
C50 C51 1.352(8) . ?
C51 C52 1.345(9) . ?
C52 C53 1.335(9) . ?
C53 C54 1.367(8) . ?
C12 N6 1.335(6) . ?
C12 C13 1.361(7) . ?
C12 H12 0.9500 . ?
C36 B3 1.631(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 N7 1.328(6) . ?
C14 H14 0.9500 . ?
C17 N9 1.325(6) . ?
C17 C16 1.366(7) . ?
C17 H17 0.9500 . ?
C16 C15 1.354(7) . ?
C16 H16 0.9500 . ?
C15 N8 1.343(6) . ?
C15 H15 0.9500 . ?
C25 C26 1.390(7) . ?
C25 C30 1.393(7) . ?
C25 B2 1.606(7) . ?
C26 C27 1.398(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.353(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(9) . ?
C28 C31 1.489(9) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 N1 1.355(6) . ?
C1 C2 1.394(6) . ?
C1 B2 1.611(7) . ?
C2 C3 1.367(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.361(5) . ?
C5 B1 1.625(7) . ?
C18 C23 1.371(7) . ?
C18 C19 1.392(7) . ?
C18 B1 1.593(7) . ?
C19 C20 1.381(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.344(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(9) . ?
C21 C24 1.528(9) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 N2 1.338(6) . ?
C6 C7 1.346(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(7) . ?
C7 H7 0.9500 . ?
C8 N3 1.327(6) . ?
C8 H8 0.9500 . ?
C11 N5 1.326(6) . ?
C11 C10 1.372(7) . ?
C11 H11 0.9500 . ?
C10 C9 1.356(7) . ?
C10 H10 0.9500 . ?
C9 N4 1.333(5) . ?
C9 H9 0.9500 . ?
B2 N9 1.575(6) . ?
B2 N7 1.575(6) . ?
B1 N5 1.572(6) . ?
B1 N3 1.583(6) . ?
N6 N7 1.360(5) . ?
N9 N8 1.360(5) . ?
N2 N3 1.369(5) . ?
N5 N4 1.361(5) . ?
O1 C35 1.440(6) . ?
O1 C32 1.477(7) . ?
C35 C34 1.471(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.428(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 C32 1.403(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc01 N6 99.16(14) . . ?
O1 Sc01 N4 90.76(14) . . ?
N6 Sc01 N4 93.82(15) . . ?
O1 Sc01 N2 91.50(14) . . ?
N6 Sc01 N2 169.21(14) . . ?
N4 Sc01 N2 84.34(15) . . ?
O1 Sc01 N8 96.48(14) . . ?
N6 Sc01 N8 83.12(15) . . ?
N4 Sc01 N8 172.50(14) . . ?
N2 Sc01 N8 97.38(16) . . ?
O1 Sc01 N1 175.09(15) . . ?
N6 Sc01 N1 84.74(14) . . ?
N4 Sc01 N1 85.98(13) . . ?
N2 Sc01 N1 84.52(14) . . ?
N8 Sc01 N1 86.91(14) . . ?
C42 C37 C38 112.5(7) . . ?
C42 C37 B3 127.6(6) . . ?
C38 C37 B3 119.8(7) . . ?
F1 C38 C39 116.9(9) . . ?
F1 C38 C37 119.2(7) . . ?
C39 C38 C37 123.8(10) . . ?
C40 C39 F2 122.5(11) . . ?
C40 C39 C38 119.9(11) . . ?
F2 C39 C38 117.5(13) . . ?
F3 C40 C39 119.9(15) . . ?
F3 C40 C41 121.1(14) . . ?
C39 C40 C41 119.0(9) . . ?
F4 C41 C42 121.7(11) . . ?
F4 C41 C40 118.6(8) . . ?
C42 C41 C40 119.7(11) . . ?
F5 C42 C41 114.1(9) . . ?
F5 C42 C37 120.9(6) . . ?
C41 C42 C37 125.0(9) . . ?
C48 C43 C44 110.9(6) . . ?
C48 C43 B3 121.3(5) . . ?
C44 C43 B3 127.8(6) . . ?
F6 C44 C45 115.9(7) . . ?
F6 C44 C43 119.6(6) . . ?
C45 C44 C43 124.5(8) . . ?
F7 C45 C46 121.2(8) . . ?
F7 C45 C44 119.5(9) . . ?
C46 C45 C44 119.2(7) . . ?
C47 C46 F8 122.4(9) . . ?
C47 C46 C45 119.3(7) . . ?
F8 C46 C45 118.4(9) . . ?
F9 C47 C46 118.7(7) . . ?
F9 C47 C48 122.1(7) . . ?
C46 C47 C48 119.2(7) . . ?
F10 C48 C47 115.2(6) . . ?
F10 C48 C43 118.0(5) . . ?
C47 C48 C43 126.9(7) . . ?
C50 C49 C54 111.1(5) . . ?
C50 C49 B3 126.0(5) . . ?
C54 C49 B3 122.4(5) . . ?
C51 C50 F11 114.0(5) . . ?
C51 C50 C49 125.1(5) . . ?
F11 C50 C49 120.8(5) . . ?
C52 C51 F12 119.5(6) . . ?
C52 C51 C50 120.4(6) . . ?
F12 C51 C50 120.1(6) . . ?
C53 C52 C51 118.9(6) . . ?
C53 C52 F13 119.5(7) . . ?
C51 C52 F13 121.5(7) . . ?
C52 C53 F14 121.1(7) . . ?
C52 C53 C54 119.1(6) . . ?
F14 C53 C54 119.9(6) . . ?
F15 C54 C53 116.4(5) . . ?
F15 C54 C49 118.2(5) . . ?
C53 C54 C49 125.4(5) . . ?
N6 C12 C13 110.3(5) . . ?
N6 C12 H12 124.8 . . ?
C13 C12 H12 124.8 . . ?
B3 C36 H36A 109.5 . . ?
B3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
B3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C13 C14 104.7(4) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
N7 C14 C13 109.9(5) . . ?
N7 C14 H14 125.1 . . ?
C13 C14 H14 125.1 . . ?
N9 C17 C16 108.3(5) . . ?
N9 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C15 C16 C17 106.7(5) . . ?
C15 C16 H16 126.6 . . ?
C17 C16 H16 126.6 . . ?
N8 C15 C16 109.1(5) . . ?
N8 C15 H15 125.4 . . ?
C16 C15 H15 125.4 . . ?
C26 C25 C30 114.5(5) . . ?
C26 C25 B2 123.5(5) . . ?
C30 C25 B2 121.7(4) . . ?
C25 C26 C27 121.6(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 122.8(6) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C29 116.6(6) . . ?
C27 C28 C31 122.6(7) . . ?
C29 C28 C31 120.8(7) . . ?
C28 C29 C30 121.3(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 123.0(5) . . ?
C29 C30 H30 118.5 . . ?
C25 C30 H30 118.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C1 C2 117.7(4) . . ?
N1 C1 B2 119.7(4) . . ?
C2 C1 B2 122.4(4) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 118.7(4) . . ?
N1 C5 B1 119.8(4) . . ?
C4 C5 B1 121.3(4) . . ?
C23 C18 C19 114.4(5) . . ?
C23 C18 B1 125.1(5) . . ?
C19 C18 B1 120.1(5) . . ?
C20 C19 C18 123.5(6) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 117.8(6) . . ?
C20 C21 C24 121.2(7) . . ?
C22 C21 C24 121.0(7) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C18 C23 C22 122.6(6) . . ?
C18 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C6 C7 110.3(5) . . ?
N2 C6 H6 124.8 . . ?
C7 C6 H6 124.8 . . ?
C6 C7 C8 105.8(5) . . ?
C6 C7 H7 127.1 . . ?
C8 C7 H7 127.1 . . ?
N3 C8 C7 108.8(5) . . ?
N3 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
N5 C11 C10 110.0(5) . . ?
N5 C11 H11 125.0 . . ?
C10 C11 H11 125.0 . . ?
C9 C10 C11 104.5(5) . . ?
C9 C10 H10 127.8 . . ?
C11 C10 H10 127.8 . . ?
N4 C9 C10 110.6(5) . . ?
N4 C9 H9 124.7 . . ?
C10 C9 H9 124.7 . . ?
C36 B3 C49 104.0(5) . . ?
C36 B3 C37 110.2(5) . . ?
C49 B3 C37 113.7(5) . . ?
C36 B3 C43 114.8(5) . . ?
C49 B3 C43 111.6(4) . . ?
C37 B3 C43 102.8(4) . . ?
N9 B2 N7 106.7(3) . . ?
N9 B2 C25 111.6(4) . . ?
N7 B2 C25 107.0(4) . . ?
N9 B2 C1 105.4(4) . . ?
N7 B2 C1 110.8(4) . . ?
C25 B2 C1 115.1(4) . . ?
N5 B1 N3 106.4(4) . . ?
N5 B1 C18 106.4(4) . . ?
N3 B1 C18 114.1(4) . . ?
N5 B1 C5 112.0(4) . . ?
N3 B1 C5 104.1(4) . . ?
C18 B1 C5 113.7(4) . . ?
C12 N6 N7 107.1(4) . . ?
C12 N6 Sc01 135.4(3) . . ?
N7 N6 Sc01 117.5(3) . . ?
C14 N7 N6 108.0(4) . . ?
C14 N7 B2 128.2(4) . . ?
N6 N7 B2 123.6(4) . . ?
C17 N9 N8 109.0(4) . . ?
C17 N9 B2 131.2(4) . . ?
N8 N9 B2 119.1(3) . . ?
C15 N8 N9 106.9(4) . . ?
C15 N8 Sc01 130.6(4) . . ?
N9 N8 Sc01 119.9(3) . . ?
C1 N1 C5 122.0(4) . . ?
C1 N1 Sc01 118.6(3) . . ?
C5 N1 Sc01 118.6(3) . . ?
C6 N2 N3 106.7(4) . . ?
C6 N2 Sc01 131.1(4) . . ?
N3 N2 Sc01 121.1(3) . . ?
C8 N3 N2 108.3(4) . . ?
C8 N3 B1 131.9(4) . . ?
N2 N3 B1 118.9(4) . . ?
C11 N5 N4 107.8(4) . . ?
C11 N5 B1 129.4(4) . . ?
N4 N5 B1 122.9(4) . . ?
C9 N4 N5 107.1(4) . . ?
C9 N4 Sc01 134.4(3) . . ?
N5 N4 Sc01 118.5(3) . . ?
C35 O1 C32 106.0(4) . . ?
C35 O1 Sc01 129.9(3) . . ?
C32 O1 Sc01 123.7(3) . . ?
O1 C35 C34 108.0(6) . . ?
O1 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O1 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C33 C34 C35 106.8(6) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C32 C33 C34 109.4(7) . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C33 C32 O1 107.8(6) . . ?
C33 C32 H32B 110.1 . . ?
O1 C32 H32B 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O1 C32 H32A 110.1 . . ?
H32B C32 H32A 108.5 . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

