# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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. 
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data_mjl18534_0m
_database_code_depnum_ccdc_archive 'CCDC 2033488'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H53 N2 O Sc'
_chemical_formula_sum            'C36 H53 N2 O Sc'
_chemical_formula_weight         574.76
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.4030 1.2598 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7178(2)
_cell_length_b                   21.5807(4)
_cell_length_c                   15.8692(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7390(10)
_cell_angle_gamma                90
_cell_volume                     3324.24(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.975
_cell_measurement_theta_min      3.010
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1695 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.7432. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35931
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.958
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10803
_reflns_number_total             12198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.280(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12198
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.5777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.720(8)
 0.280(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C31(H31A), C30(H30), C48(H48),
 C51(H51), C60(H60), C63(H63), C66(H66), C67(H67A)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C49(H49A,H49B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C39(H39),
 C44(H44), C45(H45), C46(H46), C56(H56), C57(H57), C58(H58)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.37028(7) 0.41610(3) 0.52149(4) 0.02326(16) Uani 1 1 d . . . . .
O1 O 0.4694(3) 0.33422(12) 0.58453(17) 0.0321(6) Uani 1 1 d . . . . .
N1 N 0.1609(3) 0.40554(13) 0.56196(17) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.2980(3) 0.50731(13) 0.47243(17) 0.0224(6) Uani 1 1 d . . . . .
C1 C -0.0865(4) 0.42695(19) 0.5776(3) 0.0358(9) Uani 1 1 d . . . . .
H1A H -0.138595 0.409613 0.528664 0.054 Uiso 1 1 calc GR . . . .
H1B H -0.134489 0.463568 0.597921 0.054 Uiso 1 1 calc GR . . . .
H1C H -0.078818 0.395840 0.622511 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.0558(4) 0.44521(16) 0.5522(2) 0.0250(8) Uani 1 1 d . . . . .
C3 C 0.0666(4) 0.50448(17) 0.5199(2) 0.0268(8) Uani 1 1 d . . . . .
H3 H -0.015344 0.528444 0.520139 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1803(4) 0.53469(16) 0.4868(2) 0.0253(8) Uani 1 1 d . . . . .
C5 C 0.1598(4) 0.60309(18) 0.4695(3) 0.0374(10) Uani 1 1 d . . . . .
H5A H 0.237155 0.626453 0.495498 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.073723 0.616861 0.493229 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.155209 0.610269 0.408406 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.1326(4) 0.34472(16) 0.5953(2) 0.0245(8) Uani 1 1 d . . . . .
C7 C 0.1634(4) 0.33282(17) 0.6815(2) 0.0287(8) Uani 1 1 d . . . . .
C8 C 0.1352(4) 0.27392(19) 0.7126(3) 0.0349(9) Uani 1 1 d . . . . .
H8 H 0.152102 0.265331 0.770851 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0829(5) 0.22777(18) 0.6594(3) 0.0402(10) Uani 1 1 d . . . . .
H9 H 0.065016 0.187748 0.681227 0.048 Uiso 1 1 calc R . . . .
C10 C 0.0571(5) 0.23977(19) 0.5755(3) 0.0377(10) Uani 1 1 d . . . . .
H10 H 0.023086 0.207487 0.539496 0.045 Uiso 1 1 calc R . . . .
C11 C 0.0795(4) 0.29823(17) 0.5416(2) 0.0284(8) Uani 1 1 d . . . . .
C12 C 0.0409(4) 0.30932(19) 0.4487(2) 0.0357(10) Uani 1 1 d . . . . .
H12 H 0.052571 0.354522 0.437133 0.043 Uiso 1 1 calc R . . . .
C13 C 0.1329(5) 0.2738(2) 0.3907(3) 0.0490(12) Uani 1 1 d . . . . .
H13A H 0.228461 0.287617 0.400172 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.102706 0.281417 0.331824 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.126949 0.229327 0.402761 0.074 Uiso 1 1 calc GR . . . .
C14 C -0.1111(5) 0.2927(2) 0.4287(3) 0.0460(11) Uani 1 1 d . . . . .
H14A H -0.124394 0.248112 0.436622 0.069 Uiso 1 1 calc GR . . . .
H14B H -0.136400 0.303813 0.370105 0.069 Uiso 1 1 calc GR . . . .
H14C H -0.169422 0.315628 0.466625 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.2171(5) 0.3827(2) 0.7418(2) 0.0389(10) Uani 1 1 d . . . . .
H15 H 0.268563 0.413550 0.708484 0.047 Uiso 1 1 calc R . . . .
C16 C 0.3157(6) 0.3580(3) 0.8117(3) 0.0639(15) Uani 1 1 d . . . . .
H16A H 0.263519 0.334932 0.852741 0.096 Uiso 1 1 calc GR . . . .
H16B H 0.363389 0.392806 0.840047 0.096 Uiso 1 1 calc GR . . . .
H16C H 0.383372 0.330533 0.787259 0.096 Uiso 1 1 calc GR . . . .
C17 C 0.0988(5) 0.4168(3) 0.7819(3) 0.0607(13) Uani 1 1 d . . . . .
H17A H 0.043099 0.438431 0.737961 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.136363 0.447026 0.823024 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.041021 0.386954 0.810479 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.4077(4) 0.54328(16) 0.4396(2) 0.0240(8) Uani 1 1 d . . . . .
C19 C 0.4123(4) 0.55723(16) 0.3532(2) 0.0289(9) Uani 1 1 d . . . . .
C20 C 0.5277(4) 0.58829(19) 0.3261(3) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.532770 0.597993 0.267924 0.047 Uiso 1 1 calc R . . . .
C21 C 0.6344(5) 0.60528(19) 0.3812(3) 0.0441(11) Uani 1 1 d . . . . .
H21 H 0.712818 0.625746 0.360914 0.053 Uiso 1 1 calc R . . . .
C22 C 0.6273(4) 0.5925(2) 0.4665(3) 0.0405(10) Uani 1 1 d . . . . .
H22 H 0.700477 0.605068 0.504504 0.049 Uiso 1 1 calc R . . . .
C23 C 0.5148(4) 0.56147(17) 0.4974(3) 0.0309(9) Uani 1 1 d . . . . .
C24 C 0.5021(4) 0.54609(19) 0.5897(2) 0.0353(9) Uani 1 1 d . . . . .
H24 H 0.405843 0.557054 0.603666 0.042 Uiso 1 1 calc R . . . .
C25 C 0.5164(4) 0.47580(18) 0.6028(2) 0.0326(9) Uani 1 1 d . . . . .
H25A H 0.501678 0.466457 0.662789 0.039 Uiso 1 1 calc R . . . .
H25B H 0.612096 0.463728 0.591579 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5971(6) 0.5836(2) 0.6491(3) 0.0585(14) Uani 1 1 d . . . . .
H26A H 0.575383 0.574862 0.707600 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.584151 0.627846 0.637505 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.693041 0.572165 0.640496 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.2982(4) 0.54006(19) 0.2882(2) 0.0348(9) Uani 1 1 d . . . . .
H27 H 0.223244 0.518709 0.318092 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2368(5) 0.5974(2) 0.2438(3) 0.0551(12) Uani 1 1 d . . . . .
H28A H 0.206287 0.626860 0.285996 0.083 Uiso 1 1 calc GR . . . .
H28B H 0.158041 0.585069 0.206680 0.083 Uiso 1 1 calc GR . . . .
H28C H 0.306890 0.616949 0.210190 0.083 Uiso 1 1 calc GR . . . .
C29 C 0.3514(5) 0.4956(2) 0.2217(3) 0.0487(12) Uani 1 1 d . . . . .
H29A H 0.420966 0.516644 0.189383 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.274566 0.482561 0.183488 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.392535 0.459113 0.249759 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.5607(5) 0.4063(2) 0.3958(3) 0.0417(10) Uani 1 1 d . . . . .
H31A H 0.589521 0.441245 0.359228 0.050 Uiso 1 1 calc R . . . .
C30 C 0.4143(4) 0.38023(18) 0.3969(2) 0.0332(9) Uani 1 1 d . . . . .
H30 H 0.351191 0.396897 0.350708 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5306(5) 0.3420(2) 0.3653(3) 0.0487(12) Uani 1 1 d . . . . .
H32A H 0.564970 0.307166 0.401103 0.058 Uiso 1 1 calc R . . . .
H32B H 0.531603 0.334260 0.303868 0.058 Uiso 1 1 calc R . . . .
C33 C 0.5923(5) 0.3350(2) 0.6398(3) 0.0506(12) Uani 1 1 d . . . . .
H33A H 0.572673 0.353880 0.694840 0.061 Uiso 1 1 calc R . . . .
H33B H 0.666261 0.359119 0.614194 0.061 Uiso 1 1 calc R . . . .
C34 C 0.6349(6) 0.2681(2) 0.6512(4) 0.0648(15) Uani 1 1 d . . . . .
H34A H 0.736456 0.264074 0.655297 0.078 Uiso 1 1 calc R . . . .
H34B H 0.596478 0.250251 0.702498 0.078 Uiso 1 1 calc R . . . .
C35 C 0.5758(5) 0.2369(2) 0.5736(3) 0.0510(13) Uani 1 1 d . . . . .
H35A H 0.561975 0.192050 0.583012 0.061 Uiso 1 1 calc R . . . .
H35B H 0.635279 0.242759 0.525266 0.061 Uiso 1 1 calc R . . . .
C36 C 0.4406(4) 0.27017(17) 0.5598(3) 0.0381(10) Uani 1 1 d . . . . .
H36A H 0.407885 0.267872 0.499829 0.046 Uiso 1 1 calc R . . . .
H36B H 0.369743 0.251902 0.595052 0.046 Uiso 1 1 calc R . . . .
Sc2 Sc 0.90193(7) 0.59288(3) -0.02395(4) 0.02244(15) Uani 1 1 d . . . . .
O2 O 0.8037(3) 0.67235(11) -0.09984(17) 0.0322(6) Uani 1 1 d . . . . .
N3 N 0.9637(3) 0.50229(13) 0.03120(17) 0.0224(6) Uani 1 1 d . . . . .
N4 N 1.1199(3) 0.60116(13) -0.04250(17) 0.0225(6) Uani 1 1 d . . . . .
C37 C 1.0893(4) 0.40365(18) 0.0410(3) 0.0367(10) Uani 1 1 d . . . . .
H37A H 1.101402 0.396686 0.101886 0.055 Uiso 1 1 calc GR . . . .
H37B H 1.167994 0.386155 0.012700 0.055 Uiso 1 1 calc GR . . . .
H37C H 1.004329 0.383502 0.019530 0.055 Uiso 1 1 calc GR . . . .
C38 C 1.0807(4) 0.47183(16) 0.0238(2) 0.0241(8) Uani 1 1 d . . . . .
C39 C 1.2026(4) 0.50035(17) 0.0002(2) 0.0259(8) Uani 1 1 d . . . . .
H39 H 1.282683 0.475081 0.004330 0.031 Uiso 1 1 calc R . . . .
C40 C 1.2228(4) 0.56058(16) -0.0283(2) 0.0239(8) Uani 1 1 d . . . . .
C41 C 1.3691(4) 0.57861(19) -0.0430(3) 0.0380(10) Uani 1 1 d . . . . .
H41A H 1.372380 0.601301 -0.096374 0.057 Uiso 1 1 calc GR . . . .
H41B H 1.426019 0.541236 -0.045598 0.057 Uiso 1 1 calc GR . . . .
H41C H 1.404322 0.605062 0.003363 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.8447(4) 0.46838(16) 0.0570(2) 0.0248(8) Uani 1 1 d . . . . .
C43 C 0.8236(4) 0.45813(17) 0.1425(2) 0.0283(8) Uani 1 1 d . . . . .
C44 C 0.6985(4) 0.43058(17) 0.1627(3) 0.0351(10) Uani 1 1 d . . . . .
H44 H 0.680180 0.423557 0.220188 0.042 Uiso 1 1 calc R . . . .
C45 C 0.6021(4) 0.4136(2) 0.1010(3) 0.0384(10) Uani 1 1 d . . . . .
H45 H 0.517722 0.395617 0.116479 0.046 Uiso 1 1 calc R . . . .
C46 C 0.6260(4) 0.42230(19) 0.0170(3) 0.0345(9) Uani 1 1 d . . . . .
H46 H 0.558949 0.409508 -0.024971 0.041 Uiso 1 1 calc R . . . .
C47 C 0.7477(4) 0.44971(16) -0.0068(2) 0.0270(8) Uani 1 1 d . . . . .
C48 C 0.7800(4) 0.46211(17) -0.0976(2) 0.0301(9) Uani 1 1 d . . . . .
H48 H 0.878174 0.449979 -0.104279 0.036 Uiso 1 1 calc R . . . .
C49 C 0.7698(4) 0.53232(17) -0.1128(2) 0.0276(8) Uani 1 1 d . . . . .
H49A H 0.672424 0.544873 -0.108463 0.033 Uiso 1 1 calc R . . . .
H49B H 0.795558 0.540889 -0.171248 0.033 Uiso 1 1 calc R . . . .
C50 C 0.6920(5) 0.4247(2) -0.1622(3) 0.0422(11) Uani 1 1 d . . . . .
H50A H 0.702466 0.380372 -0.149973 0.063 Uiso 1 1 calc GR . . . .
H50B H 0.722314 0.433265 -0.219023 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.595073 0.436484 -0.158769 0.063 Uiso 1 1 calc GR . . . .
C51 C 0.9293(4) 0.47446(18) 0.2129(2) 0.0343(9) Uani 1 1 d . . . . .
H51 H 1.010960 0.493232 0.186620 0.041 Uiso 1 1 calc R . . . .
C52 C 0.8735(5) 0.5217(2) 0.2741(3) 0.0464(12) Uani 1 1 d . . . . .
H52A H 0.847167 0.559618 0.243391 0.070 Uiso 1 1 calc GR . . . .
H52B H 0.944832 0.531437 0.317890 0.070 Uiso 1 1 calc GR . . . .
H52C H 0.792727 0.504475 0.300428 0.070 Uiso 1 1 calc GR . . . .
C53 C 0.9781(5) 0.4171(2) 0.2620(3) 0.0533(12) Uani 1 1 d . . . . .
H53A H 0.902998 0.401390 0.295144 0.080 Uiso 1 1 calc GR . . . .
H53B H 1.056844 0.428048 0.300022 0.080 Uiso 1 1 calc GR . . . .
H53C H 1.005802 0.385081 0.222497 0.080 Uiso 1 1 calc GR . . . .
C54 C 1.1521(4) 0.65882(16) -0.0839(2) 0.0237(8) Uani 1 1 d . . . . .
C55 C 1.1413(4) 0.66032(18) -0.1718(2) 0.0299(9) Uani 1 1 d . . . . .
C56 C 1.1704(5) 0.71586(19) -0.2124(3) 0.0415(11) Uani 1 1 d . . . . .
H56 H 1.164658 0.717579 -0.272246 0.050 Uiso 1 1 calc R . . . .
C57 C 1.2071(5) 0.76789(19) -0.1674(3) 0.0430(11) Uani 1 1 d . . . . .
H57 H 1.226639 0.805277 -0.196106 0.052 Uiso 1 1 calc R . . . .
C58 C 1.2157(5) 0.76601(18) -0.0804(3) 0.0383(10) Uani 1 1 d . . . . .
H58 H 1.240155 0.802554 -0.049882 0.046 Uiso 1 1 calc R . . . .
C59 C 1.1894(4) 0.71172(17) -0.0362(2) 0.0280(8) Uani 1 1 d . . . . .
C60 C 1.2088(4) 0.71088(19) 0.0592(2) 0.0331(9) Uani 1 1 d . . . . .
H60 H 1.191988 0.667687 0.079042 0.040 Uiso 1 1 calc R . . . .
C61 C 1.1055(5) 0.7542(2) 0.1006(3) 0.0473(12) Uani 1 1 d . . . . .
H61A H 1.118552 0.796705 0.080792 0.071 Uiso 1 1 calc GR . . . .
H61B H 1.120939 0.752767 0.162086 0.071 Uiso 1 1 calc GR . . . .
H61C H 1.011313 0.740667 0.085375 0.071 Uiso 1 1 calc GR . . . .
C62 C 1.3562(5) 0.7291(2) 0.0877(3) 0.0509(12) Uani 1 1 d . . . . .
H62A H 1.421669 0.701782 0.060825 0.076 Uiso 1 1 calc GR . . . .
H62B H 1.367936 0.725134 0.149147 0.076 Uiso 1 1 calc GR . . . .
H62C H 1.373378 0.772137 0.071378 0.076 Uiso 1 1 calc GR . . . .
C63 C 1.1026(4) 0.60356(18) -0.2248(2) 0.0355(9) Uani 1 1 d . . . . .
H63 H 1.070010 0.570868 -0.185753 0.043 Uiso 1 1 calc R . . . .
C64 C 1.2283(6) 0.5779(3) -0.2678(3) 0.0630(15) Uani 1 1 d . . . . .
H64A H 1.262967 0.609132 -0.306257 0.095 Uiso 1 1 calc GR . . . .
H64B H 1.201834 0.540530 -0.299801 0.095 Uiso 1 1 calc GR . . . .
H64C H 1.300583 0.567483 -0.224954 0.095 Uiso 1 1 calc GR . . . .
C65 C 0.9862(5) 0.6163(2) -0.2905(3) 0.0488(12) Uani 1 1 d . . . . .
H65A H 0.909249 0.636150 -0.263340 0.073 Uiso 1 1 calc GR . . . .
H65B H 0.954990 0.577082 -0.316172 0.073 Uiso 1 1 calc GR . . . .
H65C H 1.019605 0.643694 -0.334327 0.073 Uiso 1 1 calc GR . . . .
C66 C 0.8376(4) 0.63728(19) 0.0920(3) 0.0356(9) Uani 1 1 d . . . . .
H66 H 0.897001 0.629635 0.144138 0.043 Uiso 1 1 calc R . . . .
C67 C 0.6954(4) 0.6071(2) 0.0884(3) 0.0409(10) Uani 1 1 d . . . . .
H67A H 0.659234 0.575458 0.127694 0.049 Uiso 1 1 calc R . . . .
C68 C 0.7097(5) 0.6747(2) 0.1025(3) 0.0501(12) Uani 1 1 d . . . . .
H68A H 0.692924 0.690700 0.159541 0.060 Uiso 1 1 calc R . . . .
H68B H 0.679280 0.702566 0.055670 0.060 Uiso 1 1 calc R . . . .
C69 C 0.6735(5) 0.6681(2) -0.1488(3) 0.0494(12) Uani 1 1 d . . . . .
H69A H 0.598812 0.655370 -0.112200 0.059 Uiso 1 1 calc R . . . .
H69B H 0.680228 0.637126 -0.194456 0.059 Uiso 1 1 calc R . . . .
C70 C 0.6448(7) 0.7293(2) -0.1844(5) 0.086(2) Uani 1 1 d . . . . .
H70A H 0.544486 0.737513 -0.188087 0.103 Uiso 1 1 calc R . . . .
H70B H 0.681025 0.732872 -0.241422 0.103 Uiso 1 1 calc R . . . .
C71 C 0.7157(6) 0.7724(2) -0.1256(5) 0.078(2) Uani 1 1 d . . . . .
H71A H 0.655584 0.784021 -0.079469 0.093 Uiso 1 1 calc R . . . .
H71B H 0.743193 0.810530 -0.155175 0.093 Uiso 1 1 calc R . . . .
C72 C 0.8411(5) 0.73745(18) -0.0913(3) 0.0473(12) Uani 1 1 d . . . . .
H72A H 0.922363 0.747065 -0.124269 0.057 Uiso 1 1 calc R . . . .
H72B H 0.862254 0.748204 -0.031447 0.057 Uiso 1 1 calc R . . . .
H31B H 0.612(4) 0.414(2) 0.451(3) 0.041(12) Uiso 1 1 d . . . . .
H67B H 0.654(5) 0.596(2) 0.026(3) 0.059(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.227(3) . ?
Sc1 N1 2.175(3) . ?
Sc1 N2 2.218(3) . ?
Sc1 C25 2.273(4) . ?
Sc1 C31 2.794(4) . ?
Sc1 C30 2.184(4) . ?
O1 C33 1.448(5) . ?
O1 C36 1.460(5) . ?
N1 C2 1.336(5) . ?
N1 C6 1.446(4) . ?
N2 C4 1.316(5) . ?
N2 C18 1.437(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(5) . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(5) . ?
C4 C5 1.513(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.411(5) . ?
C6 C11 1.399(5) . ?
C7 C8 1.395(5) . ?
C7 C15 1.516(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(5) . ?
C11 C12 1.523(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(6) . ?
C12 C14 1.538(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.526(6) . ?
C15 C17 1.530(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(5) . ?
C18 C23 1.409(5) . ?
C19 C20 1.392(5) . ?
C19 C27 1.524(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(5) . ?
C23 C24 1.513(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.536(6) . ?
C24 C26 1.521(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.531(6) . ?
C27 C29 1.535(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 1.0000 . ?
C31 C30 1.531(6) . ?
C31 C32 1.493(6) . ?
C31 H31B 1.00(4) . ?
C30 H30 1.0000 . ?
C30 C32 1.505(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.494(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Sc2 O2 2.279(3) . ?
Sc2 N3 2.213(3) . ?
Sc2 N4 2.160(3) . ?
Sc2 C49 2.274(4) . ?
Sc2 C66 2.192(4) . ?
Sc2 C67 2.765(4) . ?
O2 C69 1.456(5) . ?
O2 C72 1.456(5) . ?
N3 C38 1.323(5) . ?
N3 C42 1.445(4) . ?
N4 C40 1.340(5) . ?
N4 C54 1.448(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.498(5) . ?
C38 C39 1.402(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(5) . ?
C40 C41 1.503(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.400(5) . ?
C42 C47 1.409(5) . ?
C43 C44 1.404(5) . ?
C43 C51 1.523(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(5) . ?
C47 C48 1.514(5) . ?
C48 H48 1.0000 . ?
C48 C49 1.537(5) . ?
C48 C50 1.532(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.526(6) . ?
C51 C53 1.526(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.395(5) . ?
C54 C59 1.407(5) . ?
C55 C56 1.396(5) . ?
C55 C63 1.522(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.368(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.396(5) . ?
C59 C60 1.517(5) . ?
C60 H60 1.0000 . ?
C60 C61 1.542(6) . ?
C60 C62 1.533(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.532(6) . ?
C63 C65 1.527(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.526(6) . ?
C66 C68 1.498(6) . ?
C67 H67A 1.0000 . ?
C67 C68 1.480(6) . ?
C67 H67B 1.07(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.457(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.467(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.512(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 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 Sc1 C25 87.11(13) . . ?
O1 Sc1 C31 88.47(12) . . ?
N1 Sc1 O1 100.07(10) . . ?
N1 Sc1 N2 84.92(11) . . ?
N1 Sc1 C25 117.36(13) . . ?
N1 Sc1 C31 149.78(13) . . ?
N1 Sc1 C30 117.16(14) . . ?
N2 Sc1 O1 169.94(11) . . ?
N2 Sc1 C25 82.83(13) . . ?
N2 Sc1 C31 91.52(12) . . ?
C25 Sc1 C31 91.79(14) . . ?
C30 Sc1 O1 91.50(13) . . ?
C30 Sc1 N2 93.98(13) . . ?
C30 Sc1 C25 124.81(15) . . ?
C30 Sc1 C31 33.04(15) . . ?
C33 O1 Sc1 126.1(2) . . ?
C33 O1 C36 108.4(3) . . ?
C36 O1 Sc1 123.9(2) . . ?
C2 N1 Sc1 128.3(2) . . ?
C2 N1 C6 117.8(3) . . ?
C6 N1 Sc1 113.6(2) . . ?
C4 N2 Sc1 126.9(2) . . ?
C4 N2 C18 119.1(3) . . ?
C18 N2 Sc1 112.2(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.4(3) . . ?
N1 C2 C3 124.3(3) . . ?
C3 C2 C1 115.2(3) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 129.9(4) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.1(3) . . ?
N2 C4 C5 121.0(3) . . ?
C3 C4 C5 114.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.0(3) . . ?
C11 C6 N1 120.0(3) . . ?
C11 C6 C7 121.0(3) . . ?
C6 C7 C15 122.3(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C15 119.4(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C12 122.9(3) . . ?
C10 C11 C6 118.3(4) . . ?
C10 C11 C12 118.7(3) . . ?
C11 C12 H12 107.8 . . ?
C11 C12 C14 110.7(3) . . ?
C13 C12 C11 112.4(4) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 110.1(3) . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.7 . . ?
C7 C15 C16 113.4(4) . . ?
C7 C15 C17 111.2(4) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 108.9(4) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 121.9(3) . . ?
C19 C18 C23 121.2(3) . . ?
C23 C18 N2 116.9(3) . . ?
C18 C19 C27 123.5(3) . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 C27 118.6(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C24 118.5(3) . . ?
C22 C23 C18 118.3(4) . . ?
C22 C23 C24 123.2(4) . . ?
C23 C24 H24 106.4 . . ?
C23 C24 C25 109.7(3) . . ?
C23 C24 C26 114.1(4) . . ?
C25 C24 H24 106.4 . . ?
C26 C24 H24 106.4 . . ?
C26 C24 C25 113.1(4) . . ?
Sc1 C25 H25A 108.4 . . ?
Sc1 C25 H25B 108.4 . . ?
C24 C25 Sc1 115.6(3) . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.3 . . ?
C19 C27 C28 111.7(4) . . ?
C19 C27 C29 111.1(3) . . ?
C28 C27 H27 108.3 . . ?
C28 C27 C29 109.0(3) . . ?
C29 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sc1 C31 H31A 124.7 . . ?
Sc1 C31 H31B 71(2) . . ?
H31A C31 H31B 103.5 . . ?
C30 C31 Sc1 51.05(18) . . ?
C30 C31 H31A 124.7 . . ?
C30 C31 H31B 118(2) . . ?
C32 C31 Sc1 100.1(3) . . ?
C32 C31 H31A 124.7 . . ?
C32 C31 C30 59.7(3) . . ?
C32 C31 H31B 122(3) . . ?
Sc1 C30 H30 113.4 . . ?
C31 C30 Sc1 95.9(3) . . ?
C31 C30 H30 113.4 . . ?
C32 C30 Sc1 132.7(3) . . ?
C32 C30 C31 58.9(3) . . ?
C32 C30 H30 113.4 . . ?
C31 C32 C30 61.4(3) . . ?
C31 C32 H32A 117.6 . . ?
C31 C32 H32B 117.6 . . ?
C30 C32 H32A 117.6 . . ?
C30 C32 H32B 117.6 . . ?
H32A C32 H32B 114.7 . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
O1 C33 C34 105.9(4) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 C33 103.9(4) . . ?
C35 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C34 C35 C36 101.8(4) . . ?
H35A C35 H35B 109.3 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
O1 C36 C35 104.9(3) . . ?
O1 C36 H36A 110.8 . . ?
O1 C36 H36B 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
O2 Sc2 C67 87.62(12) . . ?
N3 Sc2 O2 166.57(10) . . ?
N3 Sc2 C49 82.65(12) . . ?
N3 Sc2 C67 92.01(12) . . ?
N4 Sc2 O2 104.74(10) . . ?
N4 Sc2 N3 82.97(11) . . ?
N4 Sc2 C49 119.44(13) . . ?
N4 Sc2 C66 113.53(13) . . ?
N4 Sc2 C67 145.64(12) . . ?
C49 Sc2 O2 83.98(12) . . ?
C49 Sc2 C67 93.33(14) . . ?
C66 Sc2 O2 89.17(13) . . ?
C66 Sc2 N3 97.89(13) . . ?
C66 Sc2 C49 126.61(15) . . ?
C66 Sc2 C67 33.38(14) . . ?
C69 O2 Sc2 124.5(2) . . ?
C69 O2 C72 108.5(3) . . ?
C72 O2 Sc2 125.5(2) . . ?
C38 N3 Sc2 128.4(2) . . ?
C38 N3 C42 118.5(3) . . ?
C42 N3 Sc2 110.7(2) . . ?
C40 N4 Sc2 130.7(2) . . ?
C40 N4 C54 117.5(3) . . ?
C54 N4 Sc2 111.6(2) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N3 C38 C37 120.9(3) . . ?
N3 C38 C39 123.1(3) . . ?
C39 C38 C37 116.0(3) . . ?
C38 C39 H39 115.5 . . ?
C40 C39 C38 129.1(3) . . ?
C40 C39 H39 115.5 . . ?
N4 C40 C39 123.3(3) . . ?
N4 C40 C41 120.6(3) . . ?
C39 C40 C41 116.2(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N3 120.7(3) . . ?
C43 C42 C47 121.9(3) . . ?
C47 C42 N3 117.3(3) . . ?
C42 C43 C44 117.2(4) . . ?
C42 C43 C51 123.4(3) . . ?
C44 C43 C51 119.5(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(4) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C48 118.2(3) . . ?
C46 C47 C42 118.4(3) . . ?
C46 C47 C48 123.5(4) . . ?
C47 C48 H48 107.2 . . ?
C47 C48 C49 108.0(3) . . ?
C47 C48 C50 114.1(3) . . ?
C49 C48 H48 107.2 . . ?
C50 C48 H48 107.2 . . ?
C50 C48 C49 112.7(3) . . ?
Sc2 C49 H49A 108.3 . . ?
Sc2 C49 H49B 108.3 . . ?
C48 C49 Sc2 116.1(3) . . ?
C48 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51 108.0 . . ?
C43 C51 C52 112.0(4) . . ?
C43 C51 C53 111.7(3) . . ?
C52 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
C53 C51 C52 109.2(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 117.8(3) . . ?
C55 C54 C59 121.6(3) . . ?
C59 C54 N4 120.6(3) . . ?
C54 C55 C56 118.3(4) . . ?
C54 C55 C63 122.6(3) . . ?
C56 C55 C63 119.2(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(4) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.6(4) . . ?
C59 C58 H58 119.2 . . ?
C54 C59 C60 122.9(3) . . ?
C58 C59 C54 117.4(3) . . ?
C58 C59 C60 119.7(3) . . ?
C59 C60 H60 108.1 . . ?
C59 C60 C61 111.5(3) . . ?
C59 C60 C62 111.2(3) . . ?
C61 C60 H60 108.1 . . ?
C62 C60 H60 108.1 . . ?
C62 C60 C61 109.7(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 107.7 . . ?
C55 C63 C64 110.9(4) . . ?
C55 C63 C65 112.8(3) . . ?
C64 C63 H63 107.7 . . ?
C65 C63 H63 107.7 . . ?
C65 C63 C64 109.9(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Sc2 C66 H66 116.5 . . ?
C67 C66 Sc2 94.4(3) . . ?
C67 C66 H66 116.5 . . ?
C68 C66 Sc2 126.9(3) . . ?
C68 C66 H66 116.5 . . ?
C68 C66 C67 58.6(3) . . ?
Sc2 C67 H67A 127.8 . . ?
Sc2 C67 H67B 68(2) . . ?
C66 C67 Sc2 52.20(19) . . ?
C66 C67 H67A 127.8 . . ?
C66 C67 H67B 115(2) . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 Sc2 98.1(3) . . ?
C68 C67 C66 59.8(3) . . ?
C68 C67 H67A 127.8 . . ?
C68 C67 H67B 112(3) . . ?
C66 C68 H68A 117.6 . . ?
C66 C68 H68B 117.6 . . ?
C67 C68 C66 61.6(3) . . ?
C67 C68 H68A 117.6 . . ?
C67 C68 H68B 117.6 . . ?
H68A C68 H68B 114.7 . . ?
O2 C69 H69A 110.3 . . ?
O2 C69 H69B 110.3 . . ?
O2 C69 C70 107.1(4) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
C69 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
C69 C70 C71 104.7(5) . . ?
H70A C70 H70B 108.9 . . ?
C71 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
C70 C71 H71A 110.8 . . ?
C70 C71 H71B 110.8 . . ?
C70 C71 C72 104.9(4) . . ?
H71A C71 H71B 108.8 . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
O2 C72 C71 104.8(3) . . ?
O2 C72 H72A 110.8 . . ?
O2 C72 H72B 110.8 . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.720(8)
2 0.280(8)

####################################################################### 
# 
# 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_mjl18378_0m
_database_code_depnum_ccdc_archive 'CCDC 2033489'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H51 N2 Sc'
_chemical_formula_sum            'C35 H51 N2 Sc'
_chemical_formula_weight         544.73
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.4030 1.2598 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.1042(3)
_cell_length_b                   13.1594(4)
_cell_length_c                   27.6815(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.220(2)
_cell_angle_gamma                90
_cell_volume                     3313.92(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.833
_cell_measurement_theta_min      5.567
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1175 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.7830. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27008
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.946
_diffrn_reflns_theta_min         3.236
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5535
_reflns_number_total             6246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.9996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17B,H17A,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.33766(3) 0.34400(2) 0.59177(2) 0.02750(10) Uani 1 1 d . . . . .
N1 N 0.20131(13) 0.37964(10) 0.64970(4) 0.0321(3) Uani 1 1 d . . . . .
N2 N 0.18728(13) 0.23054(10) 0.56778(5) 0.0329(3) Uani 1 1 d . . . . .
C1 C -0.0248(2) 0.48228(17) 0.65370(8) 0.0586(5) Uani 1 1 d . . . . .
H1A H 0.031649 0.545329 0.657670 0.088 Uiso 1 1 calc GR . . . .
H1B H -0.053518 0.457922 0.685434 0.088 Uiso 1 1 calc GR . . . .
H1C H -0.113129 0.495173 0.633246 0.088 Uiso 1 1 calc GR . . . .
C2 C 0.06843(16) 0.40280(12) 0.63020(6) 0.0369(3) Uani 1 1 d . . . . .
C3 C 0.00965(17) 0.35751(13) 0.58784(6) 0.0387(4) Uani 1 1 d . . . . .
H3 H -0.074800 0.390700 0.574181 0.046 Uiso 1 1 calc R . . . .
C4 C 0.05412(17) 0.27166(12) 0.56220(6) 0.0367(3) Uani 1 1 d . . . . .
C5 C -0.0575(2) 0.22775(16) 0.52622(7) 0.0533(5) Uani 1 1 d . . . . .
H5A H -0.044076 0.258102 0.494366 0.080 Uiso 1 1 calc GR . . . .
H5B H -0.156816 0.242645 0.536696 0.080 Uiso 1 1 calc GR . . . .
H5C H -0.044041 0.153998 0.524251 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.23602(17) 0.40894(13) 0.69896(6) 0.0384(4) Uani 1 1 d . . . . .
C7 C 0.33029(19) 0.49095(15) 0.70900(6) 0.0470(4) Uani 1 1 d . . . . .
C8 C 0.3629(2) 0.51510(19) 0.75745(7) 0.0638(6) Uani 1 1 d . . . . .
H8 H 0.426717 0.570412 0.765068 0.077 Uiso 1 1 calc R . . . .
C9 C 0.3043(3) 0.4603(2) 0.79408(7) 0.0727(7) Uani 1 1 d . . . . .
H9 H 0.326578 0.478546 0.826745 0.087 Uiso 1 1 calc R . . . .
C10 C 0.2136(3) 0.3793(2) 0.78395(7) 0.0643(6) Uani 1 1 d . . . . .
H10 H 0.174800 0.341658 0.809830 0.077 Uiso 1 1 calc R . . . .
C11 C 0.1771(2) 0.35083(15) 0.73633(6) 0.0481(4) Uani 1 1 d . . . . .
C12 C 0.0805(2) 0.25902(16) 0.72675(7) 0.0560(5) Uani 1 1 d . . . . .
H12 H 0.066792 0.251012 0.690940 0.067 Uiso 1 1 calc R . . . .
C13 C 0.1536(4) 0.16273(19) 0.74672(10) 0.0826(8) Uani 1 1 d . . . . .
H13A H 0.250042 0.154462 0.732659 0.124 Uiso 1 1 calc GR . . . .
H13B H 0.091841 0.103830 0.738374 0.124 Uiso 1 1 calc GR . . . .
H13C H 0.165955 0.168012 0.781957 0.124 Uiso 1 1 calc GR . . . .
C14 C -0.0707(3) 0.2706(2) 0.74768(12) 0.0936(9) Uani 1 1 d . . . . .
H14A H -0.060246 0.277248 0.782905 0.140 Uiso 1 1 calc GR . . . .
H14B H -0.130439 0.210675 0.739484 0.140 Uiso 1 1 calc GR . . . .
H14C H -0.118752 0.331461 0.734114 0.140 Uiso 1 1 calc GR . . . .
C15 C 0.3976(2) 0.55311(15) 0.66942(7) 0.0516(5) Uani 1 1 d . . . . .
H15 H 0.351101 0.530229 0.637946 0.062 Uiso 1 1 calc R . . . .
C16 C 0.3691(4) 0.66583(19) 0.67384(12) 0.0928(10) Uani 1 1 d . . . . .
H16A H 0.262946 0.678364 0.672315 0.139 Uiso 1 1 calc GR . . . .
H16B H 0.414838 0.701739 0.647288 0.139 Uiso 1 1 calc GR . . . .
H16C H 0.411183 0.690483 0.704793 0.139 Uiso 1 1 calc GR . . . .
C17 C 0.5621(2) 0.5328(2) 0.66738(10) 0.0769(7) Uani 1 1 d . . . . .
H17B H 0.602162 0.570963 0.640479 0.115 Uiso 1 1 calc GR . . . .
H17A H 0.578751 0.460014 0.662568 0.115 Uiso 1 1 calc GR . . . .
H17C H 0.611204 0.554474 0.697796 0.115 Uiso 1 1 calc GR . . . .
C18 C 0.22450(17) 0.13799(12) 0.54346(6) 0.0380(4) Uani 1 1 d . . . . .
C19 C 0.22640(18) 0.04694(13) 0.57019(7) 0.0436(4) Uani 1 1 d . . . . .
C20 C 0.2696(2) -0.04163(14) 0.54683(8) 0.0542(5) Uani 1 1 d . . . . .
H20 H 0.270486 -0.104234 0.563927 0.065 Uiso 1 1 calc R . . . .
C21 C 0.3110(2) -0.04001(15) 0.49960(8) 0.0578(5) Uani 1 1 d . . . . .
H21 H 0.340391 -0.101150 0.484491 0.069 Uiso 1 1 calc R . . . .
C22 C 0.3101(2) 0.04938(15) 0.47423(8) 0.0552(5) Uani 1 1 d . . . . .
H22 H 0.339395 0.049330 0.441667 0.066 Uiso 1 1 calc R . . . .
C23 C 0.2669(2) 0.14060(14) 0.49523(7) 0.0447(4) Uani 1 1 d . . . . .
C24 C 0.2758(2) 0.23877(15) 0.46696(7) 0.0517(5) Uani 1 1 d . . . . .
H24 H 0.226477 0.292789 0.485894 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4359(3) 0.27040(17) 0.46217(8) 0.0652(6) Uani 1 1 d . . . . .
H25A H 0.484591 0.273830 0.494334 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.439781 0.337273 0.446690 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.486171 0.220413 0.442419 0.098 Uiso 1 1 calc GR . . . .
C26 C 0.1961(3) 0.2328(2) 0.41706(8) 0.0828(8) Uani 1 1 d . . . . .
H26A H 0.249187 0.186353 0.396252 0.124 Uiso 1 1 calc GR . . . .
H26B H 0.192350 0.300536 0.402378 0.124 Uiso 1 1 calc GR . . . .
H26C H 0.095798 0.207605 0.420736 0.124 Uiso 1 1 calc GR . . . .
C27 C 0.1811(2) 0.04519(14) 0.62220(7) 0.0493(4) Uani 1 1 d . . . . .
H27 H 0.210256 0.112087 0.636775 0.059 Uiso 1 1 calc R . . . .
C28 C 0.0142(2) 0.0365(2) 0.62532(9) 0.0754(7) Uani 1 1 d . . . . .
H28A H -0.032824 0.095344 0.609506 0.113 Uiso 1 1 calc GR . . . .
H28B H -0.011754 0.034447 0.659335 0.113 Uiso 1 1 calc GR . . . .
H28C H -0.019740 -0.025925 0.609117 0.113 Uiso 1 1 calc GR . . . .
C29 C 0.2584(3) -0.0374(2) 0.65277(10) 0.0844(8) Uani 1 1 d . . . . .
H29A H 0.224791 -0.104453 0.641612 0.127 Uiso 1 1 calc GR . . . .
H29B H 0.235077 -0.028504 0.686768 0.127 Uiso 1 1 calc GR . . . .
H29C H 0.364949 -0.032079 0.649465 0.127 Uiso 1 1 calc GR . . . .
C30 C 0.55768(18) 0.28336(14) 0.60644(6) 0.0439(4) Uani 1 1 d . . . . .
H30 H 0.643912 0.328128 0.600539 0.053 Uiso 1 1 calc R . . . .
C31 C 0.5434(3) 0.23785(19) 0.65675(8) 0.0693(6) Uani 1 1 d . . . . .
H31A H 0.620158 0.254992 0.681730 0.083 Uiso 1 1 calc R . . . .
H31B H 0.443262 0.229892 0.668956 0.083 Uiso 1 1 calc R . . . .
C32 C 0.5853(2) 0.17214(16) 0.61662(9) 0.0612(5) Uani 1 1 d . . . . .
H32A H 0.511459 0.122798 0.603844 0.073 Uiso 1 1 calc R . . . .
H32B H 0.688221 0.147879 0.616608 0.073 Uiso 1 1 calc R . . . .
C33 C 0.33775(18) 0.47561(13) 0.54305(6) 0.0400(4) Uani 1 1 d . . . . .
H33 H 0.440742 0.497371 0.537125 0.048 Uiso 1 1 calc R . . . .
C34 C 0.2363(2) 0.50374(16) 0.50041(7) 0.0563(5) Uani 1 1 d . . . . .
H34A H 0.281376 0.532375 0.471424 0.068 Uiso 1 1 calc R . . . .
H34B H 0.149573 0.459894 0.493548 0.068 Uiso 1 1 calc R . . . .
C35 C 0.2365(2) 0.56747(15) 0.54443(8) 0.0537(5) Uani 1 1 d . . . . .
H35A H 0.150089 0.563190 0.564965 0.064 Uiso 1 1 calc R . . . .
H35B H 0.281923 0.635688 0.542836 0.064 Uiso 1 1 calc R . . . .


_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 N1 2.1181(13) . ?
Sc1 N2 2.1152(12) . ?
Sc1 C30 2.1797(16) . ?
Sc1 C33 2.1951(16) . ?
N1 C2 1.3405(19) . ?
N1 C6 1.440(2) . ?
N2 C4 1.331(2) . ?
N2 C18 1.438(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(2) . ?
C2 C3 1.403(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(2) . ?
C4 C5 1.510(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.400(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.399(3) . ?
C7 C15 1.516(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.512(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.525(3) . ?
C12 C14 1.522(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.512(3) . ?
C15 C17 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(2) . ?
C18 C23 1.404(3) . ?
C19 C20 1.397(3) . ?
C19 C27 1.513(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 C24 1.514(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(3) . ?
C24 C26 1.537(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.529(3) . ?
C27 C29 1.532(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.526(3) . ?
C30 C32 1.510(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.470(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.516(2) . ?
C33 C35 1.522(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.479(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 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
N1 Sc1 C30 120.09(6) . . ?
N1 Sc1 C33 107.74(6) . . ?
N2 Sc1 N1 90.16(5) . . ?
N2 Sc1 C30 112.27(6) . . ?
N2 Sc1 C33 112.31(6) . . ?
C30 Sc1 C33 112.40(6) . . ?
C2 N1 Sc1 106.96(10) . . ?
C2 N1 C6 118.80(13) . . ?
C6 N1 Sc1 131.49(10) . . ?
C4 N2 Sc1 108.96(10) . . ?
C4 N2 C18 121.33(13) . . ?
C18 N2 Sc1 125.68(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Sc1 45.97(7) . . ?
N1 C2 C1 119.85(15) . . ?
N1 C2 C3 123.30(14) . . ?
C1 C2 Sc1 149.83(13) . . ?
C3 C2 Sc1 82.94(9) . . ?
C3 C2 C1 116.85(15) . . ?
C2 C3 H3 114.5 . . ?
C4 C3 C2 131.08(14) . . ?
C4 C3 H3 114.5 . . ?
N2 C4 Sc1 44.74(7) . . ?
N2 C4 C3 123.25(14) . . ?
N2 C4 C5 120.50(16) . . ?
C3 C4 Sc1 82.02(9) . . ?
C3 C4 C5 116.24(15) . . ?
C5 C4 Sc1 153.99(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.31(15) . . ?
C7 C6 C11 121.35(15) . . ?
C11 C6 N1 118.29(15) . . ?
C6 C7 C15 122.30(15) . . ?
C8 C7 C6 118.11(18) . . ?
C8 C7 C15 119.59(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.48(19) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C12 122.70(16) . . ?
C10 C11 C6 117.63(18) . . ?
C10 C11 C12 119.65(18) . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C13 110.96(19) . . ?
C11 C12 C14 112.4(2) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 109.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.3 . . ?
C7 C15 C17 110.94(19) . . ?
C16 C15 C7 113.32(18) . . ?
C16 C15 H15 107.3 . . ?
C16 C15 C17 110.3(2) . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
C19 C18 N2 118.22(15) . . ?
C23 C18 N2 120.17(15) . . ?
C23 C18 C19 121.48(16) . . ?
C18 C19 C27 120.97(16) . . ?
C20 C19 C18 117.70(17) . . ?
C20 C19 C27 121.32(17) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.32(18) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.29(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.39(19) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 122.31(16) . . ?
C22 C23 C18 117.82(17) . . ?
C22 C23 C24 119.77(17) . . ?
C23 C24 H24 107.5 . . ?
C23 C24 C25 110.37(18) . . ?
C23 C24 C26 112.81(17) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 110.81(19) . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.0 . . ?
C19 C27 C28 111.29(16) . . ?
C19 C27 C29 113.55(18) . . ?
C28 C27 H27 107.0 . . ?
C28 C27 C29 110.62(19) . . ?
C29 C27 H27 107.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sc1 C30 H30 118.4 . . ?
C31 C30 Sc1 101.74(13) . . ?
C31 C30 H30 118.4 . . ?
C32 C30 Sc1 122.33(13) . . ?
C32 C30 H30 118.4 . . ?
C32 C30 C31 57.91(14) . . ?
C30 C31 H31A 117.7 . . ?
C30 C31 H31B 117.7 . . ?
H31A C31 H31B 114.8 . . ?
C32 C31 C30 60.49(14) . . ?
C32 C31 H31A 117.7 . . ?
C32 C31 H31B 117.7 . . ?
C30 C32 H32A 117.6 . . ?
C30 C32 H32B 117.6 . . ?
C31 C32 C30 61.61(14) . . ?
C31 C32 H32A 117.6 . . ?
C31 C32 H32B 117.6 . . ?
H32A C32 H32B 114.7 . . ?
Sc1 C33 H33 110.5 . . ?
C34 C33 Sc1 131.00(13) . . ?
C34 C33 H33 110.5 . . ?
C34 C33 C35 58.27(13) . . ?
C35 C33 Sc1 126.64(12) . . ?
C35 C33 H33 110.5 . . ?
C33 C34 H34A 117.7 . . ?
C33 C34 H34B 117.7 . . ?
H34A C34 H34B 114.8 . . ?
C35 C34 C33 61.04(12) . . ?
C35 C34 H34A 117.7 . . ?
C35 C34 H34B 117.7 . . ?
C33 C35 H35A 117.7 . . ?
C33 C35 H35B 117.7 . . ?
C34 C35 C33 60.69(12) . . ?
C34 C35 H35A 117.7 . . ?
C34 C35 H35B 117.7 . . ?
H35A C35 H35B 114.8 . . ?

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

data_mjl18444_0m
_database_code_depnum_ccdc_archive 'CCDC 2033496'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 Cl N2 Sc'
_chemical_formula_sum            'C32 H46 Cl N2 Sc'
_chemical_formula_weight         539.12
_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 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.4030 1.2598 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.8616(4)
_cell_length_b                   14.2799(2)
_cell_length_c                   22.0903(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.5520(10)
_cell_angle_gamma                90
_cell_volume                     6114.09(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.956
_cell_measurement_theta_min      3.383
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0820 before and 0.0461 after correction. The Ratio of minimum to maximum transmission is 0.7103. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31861
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.941
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5457
_reflns_number_total             5721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+11.7327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17C,H17A,H17B), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.56542(2) 0.39909(2) 0.50875(2) 0.02328(12) Uani 1 1 d . . . . .
Cl1 Cl 0.56384(2) 0.56477(3) 0.54986(3) 0.04386(17) Uani 1 1 d . . . . .
N1 N 0.54015(8) 0.25291(10) 0.51001(8) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.65976(8) 0.37433(11) 0.60179(8) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.57536(12) 0.08719(15) 0.51494(14) 0.0451(6) Uani 1 1 d . . . . .
H1A H 0.541337 0.067296 0.529550 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.617865 0.050878 0.539541 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.556832 0.076648 0.465742 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.59088(10) 0.19019(13) 0.53033(10) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.66104(10) 0.21252(14) 0.56912(10) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.692228 0.166038 0.569338 0.036 Uiso 1 1 calc R . . . .
C4 C 0.69213(9) 0.29288(13) 0.60757(10) 0.0270(4) Uani 1 1 d . . . . .
C5 C 0.76619(10) 0.27997(16) 0.66115(12) 0.0393(5) Uani 1 1 d . . . . .
H5A H 0.793956 0.332704 0.659275 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.784248 0.221473 0.652457 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.768413 0.277349 0.706451 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.46999(10) 0.21701(13) 0.48090(10) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.43421(11) 0.19224(15) 0.41173(11) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.36715(12) 0.15782(17) 0.38686(13) 0.0472(6) Uani 1 1 d . . . . .
H8 H 0.342199 0.140693 0.340118 0.057 Uiso 1 1 calc R . . . .
C9 C 0.33663(12) 0.14821(18) 0.42818(15) 0.0531(7) Uani 1 1 d . . . . .
H9 H 0.291192 0.123713 0.410393 0.064 Uiso 1 1 calc R . . . .
C10 C 0.37196(13) 0.17418(18) 0.49585(15) 0.0509(6) Uani 1 1 d . . . . .
H10 H 0.350250 0.167880 0.524255 0.061 Uiso 1 1 calc R . . . .
C11 C 0.43879(12) 0.20944(15) 0.52337(12) 0.0383(5) Uani 1 1 d . . . . .
C12 C 0.47544(15) 0.2378(2) 0.59795(14) 0.0565(7) Uani 1 1 d . . . . .
H12 H 0.513277 0.282130 0.603983 0.068 Uiso 1 1 calc R . . . .
C13 C 0.5080(2) 0.1545(4) 0.64250(18) 0.1056(15) Uani 1 1 d . . . . .
H13A H 0.472522 0.107388 0.634748 0.158 Uiso 1 1 calc GR . . . .
H13B H 0.529913 0.173790 0.690516 0.158 Uiso 1 1 calc GR . . . .
H13C H 0.542871 0.127749 0.631384 0.158 Uiso 1 1 calc GR . . . .
C14 C 0.4285(3) 0.2879(4) 0.6197(2) 0.1143(17) Uani 1 1 d . . . . .
H14A H 0.405493 0.339720 0.588245 0.172 Uiso 1 1 calc GR . . . .
H14B H 0.455517 0.312583 0.666045 0.172 Uiso 1 1 calc GR . . . .
H14C H 0.393682 0.244098 0.619171 0.172 Uiso 1 1 calc GR . . . .
C15 C 0.46501(14) 0.2016(2) 0.36319(12) 0.0526(6) Uani 1 1 d . . . . .
H15 H 0.515095 0.216700 0.390894 0.063 Uiso 1 1 calc R . . . .
C16 C 0.4595(2) 0.1104(3) 0.3238(2) 0.0904(12) Uani 1 1 d . . . . .
H16A H 0.480062 0.058816 0.356244 0.136 Uiso 1 1 calc GR . . . .
H16B H 0.484043 0.117820 0.296575 0.136 Uiso 1 1 calc GR . . . .
H16C H 0.410804 0.096528 0.293535 0.136 Uiso 1 1 calc GR . . . .
C17 C 0.43130(17) 0.2823(3) 0.31326(14) 0.0719(9) Uani 1 1 d . . . . .
H17C H 0.439526 0.341108 0.338674 0.108 Uiso 1 1 calc GR . . . .
H17A H 0.381528 0.271117 0.287393 0.108 Uiso 1 1 calc GR . . . .
H17B H 0.451205 0.286275 0.281675 0.108 Uiso 1 1 calc GR . . . .
C18 C 0.69712(10) 0.44366(13) 0.65428(10) 0.0275(4) Uani 1 1 d . . . . .
C19 C 0.68489(10) 0.44918(15) 0.71106(10) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.72412(13) 0.51104(17) 0.76333(12) 0.0436(5) Uani 1 1 d . . . . .
H20 H 0.716424 0.514993 0.802207 0.052 Uiso 1 1 calc R . . . .
C21 C 0.77370(14) 0.56650(17) 0.75997(13) 0.0492(6) Uani 1 1 d . . . . .
H21 H 0.801208 0.606669 0.796904 0.059 Uiso 1 1 calc R . . . .
C22 C 0.78323(13) 0.56343(17) 0.70266(14) 0.0491(6) Uani 1 1 d . . . . .
H22 H 0.816628 0.603315 0.699888 0.059 Uiso 1 1 calc R . . . .
C23 C 0.74516(12) 0.50339(15) 0.64874(12) 0.0393(5) Uani 1 1 d . . . . .
C24 C 0.75605(16) 0.5061(2) 0.58574(15) 0.0581(7) Uani 1 1 d . . . . .
H24 H 0.725662 0.457336 0.553225 0.070 Uiso 1 1 calc R . . . .
C25 C 0.8304(2) 0.4847(3) 0.6014(2) 0.0911(13) Uani 1 1 d . . . . .
H25A H 0.860738 0.534639 0.630023 0.137 Uiso 1 1 calc GR . . . .
H25B H 0.833474 0.480926 0.558632 0.137 Uiso 1 1 calc GR . . . .
H25C H 0.844583 0.424837 0.625675 0.137 Uiso 1 1 calc GR . . . .
C26 C 0.73463(16) 0.6011(3) 0.55051(17) 0.0689(9) Uani 1 1 d . . . . .
H26A H 0.687514 0.615679 0.542012 0.103 Uiso 1 1 calc GR . . . .
H26B H 0.736434 0.599257 0.507020 0.103 Uiso 1 1 calc GR . . . .
H26C H 0.766197 0.649524 0.579893 0.103 Uiso 1 1 calc GR . . . .
C27 C 0.63019(12) 0.39013(19) 0.71662(11) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.602407 0.360328 0.670978 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5813(2) 0.4463(3) 0.7316(3) 0.118(2) Uani 1 1 d . . . . .
H28A H 0.606338 0.475290 0.776743 0.177 Uiso 1 1 calc GR . . . .
H28B H 0.545065 0.405370 0.730944 0.177 Uiso 1 1 calc GR . . . .
H28C H 0.560450 0.495297 0.696916 0.177 Uiso 1 1 calc GR . . . .
C29 C 0.65965(19) 0.3129(2) 0.7669(3) 0.1025(16) Uani 1 1 d . . . . .
H29A H 0.686766 0.271386 0.753207 0.154 Uiso 1 1 calc GR . . . .
H29B H 0.622164 0.277252 0.768591 0.154 Uiso 1 1 calc GR . . . .
H29C H 0.689481 0.339084 0.812135 0.154 Uiso 1 1 calc GR . . . .
C30 C 0.59693(13) 0.41341(18) 0.42819(12) 0.0444(5) Uani 1 1 d . . . . .
H30 H 0.574360 0.470318 0.400426 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6070(2) 0.3450(4) 0.3846(2) 0.1056(16) Uani 1 1 d . . . . .
H31A H 0.606989 0.277913 0.395967 0.127 Uiso 1 1 calc R . . . .
H31B H 0.586050 0.358665 0.335102 0.127 Uiso 1 1 calc R . . . .
C32 C 0.6637(2) 0.3989(3) 0.4282(2) 0.0922(14) Uani 1 1 d . . . . .
H32A H 0.679806 0.448237 0.407449 0.111 Uiso 1 1 calc R . . . .
H32B H 0.700760 0.367424 0.468360 0.111 Uiso 1 1 calc R . . . .


_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 Cl1 2.5581(6) 5_666 ?
Sc1 Cl1 2.5402(6) . ?
Sc1 N1 2.1628(15) . ?
Sc1 N2 2.1636(16) . ?
Sc1 C30 2.195(2) . ?
N1 C2 1.332(2) . ?
N1 C6 1.455(2) . ?
N2 C4 1.336(2) . ?
N2 C18 1.454(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.512(3) . ?
C2 C3 1.404(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 C5 1.511(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.402(3) . ?
C6 C11 1.396(3) . ?
C7 C8 1.396(3) . ?
C7 C15 1.513(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C12 1.517(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.498(5) . ?
C12 C14 1.502(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.540(4) . ?
C15 C17 1.528(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.400(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.390(3) . ?
C19 C27 1.514(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 C24 1.517(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(5) . ?
C24 C26 1.527(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.490(4) . ?
C27 C29 1.484(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.459(4) . ?
C30 C32 1.474(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.398(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 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
Cl1 Sc1 Cl1 78.379(19) . 5_666 ?
N1 Sc1 Cl1 88.41(4) . 5_666 ?
N1 Sc1 Cl1 148.05(5) . . ?
N1 Sc1 N2 88.11(6) . . ?
N1 Sc1 C30 106.15(8) . . ?
N2 Sc1 Cl1 149.12(4) . 5_666 ?
N2 Sc1 Cl1 88.69(4) . . ?
N2 Sc1 C30 105.47(8) . . ?
C30 Sc1 Cl1 105.33(7) . . ?
C30 Sc1 Cl1 104.97(7) . 5_666 ?
Sc1 Cl1 Sc1 101.62(2) . 5_666 ?
C2 N1 Sc1 118.40(12) . . ?
C2 N1 C6 117.09(15) . . ?
C6 N1 Sc1 123.91(11) . . ?
C4 N2 Sc1 117.58(13) . . ?
C4 N2 C18 116.03(15) . . ?
C18 N2 Sc1 125.67(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.87(18) . . ?
N1 C2 C3 123.86(18) . . ?
C3 C2 C1 115.22(17) . . ?
C2 C3 H3 115.0 . . ?
C4 C3 C2 129.94(17) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.57(17) . . ?
N2 C4 C5 120.61(18) . . ?
C3 C4 C5 114.71(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.88(18) . . ?
C11 C6 N1 118.24(18) . . ?
C11 C6 C7 120.87(19) . . ?
C6 C7 C15 122.90(19) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C15 118.9(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C12 122.18(19) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 H12 107.6 . . ?
C13 C12 C11 110.7(3) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 110.8(3) . . ?
C14 C12 C11 112.3(3) . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.8 . . ?
C7 C15 C16 112.4(3) . . ?
C7 C15 C17 110.7(2) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C19 C18 N2 118.87(17) . . ?
C19 C18 C23 120.34(19) . . ?
C23 C18 N2 120.78(18) . . ?
C18 C19 C27 121.77(19) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C27 119.6(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 122.5(2) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C24 119.0(2) . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 112.9(3) . . ?
C23 C24 C26 110.4(2) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 109.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 106.8 . . ?
C28 C27 C19 113.1(2) . . ?
C28 C27 H27 106.8 . . ?
C29 C27 C19 112.9(2) . . ?
C29 C27 H27 106.8 . . ?
C29 C27 C28 110.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sc1 C30 H30 108.8 . . ?
C31 C30 Sc1 132.3(2) . . ?
C31 C30 H30 108.8 . . ?
C31 C30 C32 56.9(2) . . ?
C32 C30 Sc1 132.0(2) . . ?
C32 C30 H30 108.8 . . ?
C30 C31 H31A 117.6 . . ?
C30 C31 H31B 117.6 . . ?
H31A C31 H31B 114.6 . . ?
C32 C31 C30 62.1(2) . . ?
C32 C31 H31A 117.6 . . ?
C32 C31 H31B 117.6 . . ?
C30 C32 H32A 117.7 . . ?
C30 C32 H32B 117.7 . . ?
C31 C32 C30 61.0(2) . . ?
C31 C32 H32A 117.7 . . ?
C31 C32 H32B 117.7 . . ?
H32A C32 H32B 114.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
