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

####################################################################### 
# 
# 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_dop004
_database_code_depnum_ccdc_archive 'CCDC 2219241'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H54 Cl N3 O3'
_chemical_formula_sum            'C32 H54 Cl N3 O3'
_chemical_formula_weight         564.23

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.6840(5)
_cell_length_b                   19.1264(5)
_cell_length_c                   10.7020(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3415.06(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      4.62
_cell_measurement_theta_max      68.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.240
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_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 D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21518
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.624
_diffrn_reflns_theta_max         68.285
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3200
_reflns_number_gt                2703
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0926P)²+3.8495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3200
_refine_ls_number_parameters     209
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.066
_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
Cl1X Cl 0.0111(2) 0.250000 0.4922(7) 0.0681(18) Uani 0.55(3) 2 d S T P A 1
Cl1Y Cl 0.0105(6) 0.250000 0.5204(19) 0.152(6) Uani 0.45(3) 2 d S T P A 2
N1 N 0.28501(16) 0.250000 0.5482(3) 0.0270(6) Uani 1 2 d DS T P . .
H1N H 0.2557(18) 0.2895(12) 0.552(3) 0.046(9) Uiso 1 1 d D . . . .
N2 N 0.41066(10) 0.30669(10) 0.57786(16) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.36391(18) 0.250000 0.5675(2) 0.0187(6) Uani 1 2 d S T P . .
C2 C 0.49090(13) 0.28524(13) 0.5972(2) 0.0255(5) Uani 1 1 d . . . . .
C3 C 0.55606(16) 0.33673(16) 0.6131(3) 0.0432(7) Uani 1 1 d . . . . .
H3A H 0.606639 0.312148 0.628506 0.065 Uiso 1 1 calc R U . . .
H3B H 0.543871 0.367200 0.684235 0.065 Uiso 1 1 calc R U . . .
H3C H 0.560907 0.365018 0.537128 0.065 Uiso 1 1 calc R U . . .
C11 C 0.38262(12) 0.37810(12) 0.57505(19) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.38178(13) 0.41324(13) 0.4606(2) 0.0271(5) Uani 1 1 d . . . . .
C13 C 0.35383(16) 0.48216(14) 0.4615(2) 0.0354(6) Uani 1 1 d . . . . .
H13 H 0.351471 0.507691 0.385465 0.042 Uiso 1 1 calc R U . . .
C14 C 0.32965(17) 0.51364(14) 0.5711(3) 0.0375(6) Uani 1 1 d . . . . .
H14 H 0.310892 0.560531 0.569590 0.045 Uiso 1 1 calc R U . . .
C15 C 0.33237(16) 0.47782(14) 0.6832(2) 0.0337(6) Uani 1 1 d . . . . .
H15 H 0.315283 0.500305 0.757693 0.040 Uiso 1 1 calc R U . . .
C16 C 0.35995(14) 0.40892(12) 0.6880(2) 0.0257(5) Uani 1 1 d . . . . .
C17 C 0.40805(16) 0.37851(16) 0.3398(2) 0.0367(6) Uani 1 1 d . . . . .
H17 H 0.437358 0.334727 0.362613 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3365(2) 0.3575(2) 0.2602(3) 0.0572(9) Uani 1 1 d . . . . .
H18A H 0.300526 0.327826 0.309358 0.086 Uiso 1 1 calc R U . . .
H18B H 0.355243 0.331601 0.186725 0.086 Uiso 1 1 calc R U . . .
H18C H 0.307775 0.399521 0.233098 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4659(2) 0.4244(2) 0.2653(3) 0.0647(11) Uani 1 1 d . . . . .
H19A H 0.508113 0.441790 0.320803 0.097 Uiso 1 1 calc R U . . .
H19B H 0.436575 0.463971 0.229416 0.097 Uiso 1 1 calc R U . . .
H19C H 0.490002 0.396742 0.197993 0.097 Uiso 1 1 calc R U . . .
C20 C 0.36539(16) 0.37037(14) 0.8119(2) 0.0321(6) Uani 1 1 d . . . . .
H20 H 0.397277 0.326759 0.798261 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2820(2) 0.34917(19) 0.8577(3) 0.0516(8) Uani 1 1 d . . . . .
H21A H 0.255270 0.321278 0.793184 0.077 Uiso 1 1 calc R U . . .
H21B H 0.250358 0.391224 0.874890 0.077 Uiso 1 1 calc R U . . .
H21C H 0.287098 0.321434 0.934247 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4076(3) 0.4136(2) 0.9110(3) 0.0605(10) Uani 1 1 d . . . . .
H22A H 0.461201 0.426429 0.881332 0.091 Uiso 1 1 calc R U . . .
H22B H 0.412299 0.386206 0.988016 0.091 Uiso 1 1 calc R U . . .
H22C H 0.376569 0.456108 0.927590 0.091 Uiso 1 1 calc R U . . .
O1S O 0.15583(15) 0.34267(14) 0.5726(3) 0.0675(8) Uani 1 1 d D . . . .
H1SO H 0.117(2) 0.3079(17) 0.577(6) 0.14(3) Uiso 1 1 d D . . . .
O2S O 0.0556(5) 0.250000 0.2179(9) 0.172(4) Uani 1 2 d DS T P . .
H2SO H 0.025(2) 0.250000 0.283(5) 1.1(6) Uiso 1 2 d DS . P . .
C1S C 0.1430(2) 0.4058(2) 0.5174(5) 0.0773(13) Uani 1 1 d D . . . .
H1SA H 0.099132 0.429994 0.560312 0.116 Uiso 1 1 calc R U . . .
H1SB H 0.128675 0.398732 0.429476 0.116 Uiso 1 1 calc R U . . .
H1SC H 0.191841 0.434051 0.522639 0.116 Uiso 1 1 calc R U . . .
C2S C 0.1351(6) 0.250000 0.2091(10) 0.146(5) Uani 1 2 d DS T P . .
H2SA H 0.154899 0.201805 0.212744 0.218 Uiso 0.5 1 calc R U P . .
H2SB H 0.157915 0.276949 0.278344 0.218 Uiso 0.5 1 calc R U P . .
H2SC H 0.151075 0.271246 0.129537 0.218 Uiso 0.5 1 calc R U P . .


_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
N1 C1 1.332(4) . ?
N1 H1N 0.900(18) . ?
N1 H1N 0.901(18) 7_565 ?
N2 C1 1.340(3) . ?
N2 C2 1.415(3) . ?
N2 C11 1.444(3) . ?
C2 C2 1.348(5) 7_565 ?
C2 C3 1.477(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.397(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.398(4) . ?
C12 C17 1.518(3) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 C20 1.519(3) . ?
C17 C18 1.520(4) . ?
C17 C19 1.528(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.518(4) . ?
C20 C21 1.529(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1S C1S 1.361(5) . ?
O1S H1SO 0.928(18) . ?
O2S C2S 1.330(12) . ?
O2S H2SO 0.86(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S H2SA 0.980(14) 7_565 ?
C2S H2SB 0.98(9) 7_565 ?
C2S H2SC 0.98(8) 7_565 ?

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
C1 N1 H1N 122(2) . . ?
C1 N1 H1N 122(2) . 7_565 ?
H1N N1 H1N 114(4) . 7_565 ?
C1 N2 C2 109.16(19) . . ?
C1 N2 C11 125.09(18) . . ?
C2 N2 C11 125.70(18) . . ?
N1 C1 N2 126.00(13) . 7_565 ?
N1 C1 N2 126.00(13) . . ?
N2 C1 N2 108.0(3) 7_565 . ?
C2 C2 N2 106.85(13) 7_565 . ?
C2 C2 C3 131.83(15) 7_565 . ?
N2 C2 C3 121.3(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C16 123.6(2) . . ?
C12 C11 N2 118.46(19) . . ?
C16 C11 N2 117.94(19) . . ?
C11 C12 C13 116.8(2) . . ?
C11 C12 C17 122.2(2) . . ?
C13 C12 C17 121.0(2) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 117.0(2) . . ?
C15 C16 C20 120.7(2) . . ?
C11 C16 C20 122.3(2) . . ?
C12 C17 C18 111.5(2) . . ?
C12 C17 C19 112.0(3) . . ?
C18 C17 C19 110.8(2) . . ?
C12 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C16 111.9(2) . . ?
C22 C20 C21 110.0(2) . . ?
C16 C20 C21 110.7(2) . . ?
C22 C20 H20 108.0 . . ?
C16 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1S O1S H1SO 123(2) . . ?
C2S O2S H2SO 130(4) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5(3) . 7_565 ?
H2SA C2S H2SA 140.3 . 7_565 ?
H2SB C2S H2SA 49.0 . 7_565 ?
H2SC C2S H2SA 63.5 . 7_565 ?
O2S C2S H2SB 109(2) . 7_565 ?
H2SA C2S H2SB 49.0 . 7_565 ?
H2SB C2S H2SB 63.5 . 7_565 ?
H2SC C2S H2SB 140.3 . 7_565 ?
H2SA C2S H2SB 109.5 7_565 7_565 ?
O2S C2S H2SC 109.5(18) . 7_565 ?
H2SA C2S H2SC 63.5 . 7_565 ?
H2SB C2S H2SC 140.3 . 7_565 ?
H2SC C2S H2SC 49.0 . 7_565 ?
H2SA C2S H2SC 109.5 7_565 7_565 ?
H2SB C2S H2SC 109.5 7_565 7_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -179.7(3) . . . . ?
C11 N2 C1 N1 2.7(4) . . . . ?
C2 N2 C1 N2 -0.7(3) . . . 7_565 ?
C11 N2 C1 N2 -178.24(13) . . . 7_565 ?
C1 N2 C2 C2 0.42(18) . . . 7_565 ?
C11 N2 C2 C2 177.96(16) . . . 7_565 ?
C1 N2 C2 C3 -179.5(2) . . . . ?
C11 N2 C2 C3 -1.9(3) . . . . ?
C1 N2 C11 C12 -92.9(3) . . . . ?
C2 N2 C11 C12 89.9(3) . . . . ?
C1 N2 C11 C16 88.9(3) . . . . ?
C2 N2 C11 C16 -88.3(3) . . . . ?
C16 C11 C12 C13 -2.3(3) . . . . ?
N2 C11 C12 C13 179.67(19) . . . . ?
C16 C11 C12 C17 179.0(2) . . . . ?
N2 C11 C12 C17 0.9(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C17 C12 C13 C14 179.7(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C14 C15 C16 C20 178.1(2) . . . . ?
C12 C11 C16 C15 2.4(3) . . . . ?
N2 C11 C16 C15 -179.5(2) . . . . ?
C12 C11 C16 C20 -177.0(2) . . . . ?
N2 C11 C16 C20 1.1(3) . . . . ?
C11 C12 C17 C18 103.0(3) . . . . ?
C13 C12 C17 C18 -75.7(3) . . . . ?
C11 C12 C17 C19 -132.2(3) . . . . ?
C13 C12 C17 C19 49.1(3) . . . . ?
C15 C16 C20 C22 -48.9(3) . . . . ?
C11 C16 C20 C22 130.5(3) . . . . ?
C15 C16 C20 C21 74.3(3) . . . . ?
C11 C16 C20 C21 -106.4(3) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, Toluene, Hexane'
####################################################################### 
# 
# 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_dop020
_database_code_depnum_ccdc_archive 'CCDC 2219243'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_dop020              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.2 Ratio 
RESPONSE: This alert may arise from the highly disordered
 2,6-diisopropylaniline groups.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H58 Cl2 N5 Sc'
_chemical_formula_sum            'C45 H58 Cl2 N5 Sc'
_chemical_formula_weight         784.82

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'
N N 0.0311 0.0180 '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'
Sc Sc 0.3119 1.5331 '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                   19.8888(5)
_cell_length_b                   11.5941(3)
_cell_length_c                   20.0988(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.3290(10)
_cell_angle_gamma                90
_cell_volume                     4287.12(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9699
_cell_measurement_theta_min      4.49
_cell_measurement_theta_max      68.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    2.886
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_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 D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52336
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7744
_reflns_number_gt                7070
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0466P)²+2.0014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7744
_refine_ls_number_parameters     573
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Sc Sc 0.75561(2) 0.89108(2) 0.76922(2) 0.02170(9) Uani 1 1 d . . . . .
Cl1 Cl 0.65180(2) 0.35449(3) 0.60190(2) 0.03554(11) Uani 1 1 d . . . . .
Cl2 Cl 0.83898(2) 0.34259(3) 0.68380(3) 0.03824(11) Uani 1 1 d . . . . .
N1 N 0.68765(6) 0.56587(10) 0.66495(7) 0.0211(2) Uani 1 1 d . . . . .
N2 N 0.80697(6) 0.55680(10) 0.71803(7) 0.0232(3) Uani 1 1 d D . . . .
N3 N 0.74982(6) 0.73296(11) 0.73141(7) 0.0223(3) Uani 1 1 d . . . . .
N4 N 0.65012(7) 0.99898(11) 0.70188(8) 0.0285(3) Uani 1 1 d . . . . .
N5 N 0.86486(8) 0.90973(13) 0.87376(7) 0.0339(3) Uani 1 1 d . . . . .
C1 C 0.74798(7) 0.63183(12) 0.70800(7) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.70993(8) 0.45733(12) 0.65157(8) 0.0235(3) Uani 1 1 d . . . . .
C3 C 0.78198(8) 0.45215(12) 0.68322(8) 0.0249(3) Uani 1 1 d . . . . .
C11 C 0.61374(8) 0.60377(12) 0.64515(8) 0.0216(3) Uani 1 1 d D . . . .
C12 C 0.58278(8) 0.59842(13) 0.69716(9) 0.0269(3) Uani 1 1 d D . . . .
C13 C 0.51135(9) 0.63779(16) 0.67696(10) 0.0343(4) Uani 1 1 d D . . . .
H13 H 0.488586 0.635533 0.710803 0.041 Uiso 1 1 calc R U . . .
C14 C 0.47343(9) 0.67978(16) 0.60887(10) 0.0356(4) Uani 1 1 d D . . . .
H14 H 0.425004 0.706495 0.596324 0.043 Uiso 1 1 calc R U . . .
C15 C 0.50531(9) 0.68334(15) 0.55863(9) 0.0316(3) Uani 1 1 d D . . . .
H15 H 0.478445 0.712749 0.511901 0.038 Uiso 1 1 calc R U . . .
C16 C 0.57621(8) 0.64454(13) 0.57531(8) 0.0247(3) Uani 1 1 d D . . . .
C17 C 0.62395(10) 0.54862(16) 0.77152(9) 0.0364(4) Uani 1 1 d D . . . .
H17A H 0.677074 0.554644 0.781570 0.044 Uiso 1 1 calc R U . . .
C18 C 0.60556(18) 0.42058(19) 0.77292(14) 0.0661(7) Uani 1 1 d D . . . .
H18A H 0.618007 0.379034 0.736690 0.099 Uiso 1 1 calc R U . . .
H18B H 0.553477 0.412088 0.762302 0.099 Uiso 1 1 calc R U . . .
H18C H 0.633440 0.388694 0.820654 0.099 Uiso 1 1 calc R U . . .
C19 C 0.60966(13) 0.61283(19) 0.83077(11) 0.0482(5) Uani 1 1 d D . . . .
H19A H 0.619572 0.695141 0.828137 0.072 Uiso 1 1 calc R U . . .
H19B H 0.641428 0.582380 0.877689 0.072 Uiso 1 1 calc R U . . .
H19C H 0.558758 0.602362 0.824684 0.072 Uiso 1 1 calc R U . . .
C20 C 0.61149(9) 0.64683(14) 0.52016(9) 0.0284(3) Uani 1 1 d D . . . .
H20 H 0.641885 0.575680 0.527528 0.034 Uiso 1 1 calc R U . . .
C21 C 0.55585(11) 0.64455(19) 0.44241(10) 0.0426(4) Uani 1 1 d D . . . .
H21A H 0.522032 0.580305 0.436468 0.064 Uiso 1 1 calc R U . . .
H21B H 0.581207 0.634556 0.409455 0.064 Uiso 1 1 calc R U . . .
H21C H 0.528768 0.717328 0.431644 0.064 Uiso 1 1 calc R U . . .
C22 C 0.66225(11) 0.75041(17) 0.53163(10) 0.0401(4) Uani 1 1 d D . . . .
H22A H 0.696940 0.751653 0.581671 0.060 Uiso 1 1 calc R U . . .
H22B H 0.633619 0.821684 0.521145 0.060 Uiso 1 1 calc R U . . .
H22C H 0.688739 0.744281 0.499433 0.060 Uiso 1 1 calc R U . . .
C31X C 0.8802(2) 0.5835(6) 0.7603(3) 0.0228(4) Uani 0.590(19) 1 d DG . P A 1
C32X C 0.9170(3) 0.6584(5) 0.7319(3) 0.0168(10) Uani 0.590(19) 1 d DG . P A 1
C33X C 0.9893(3) 0.6859(5) 0.7715(4) 0.0329(12) Uani 0.590(19) 1 d DG . P A 1
H33A H 1.014424 0.737122 0.752137 0.039 Uiso 0.590(19) 1 calc R U P A 1
C34X C 1.0247(2) 0.6385(7) 0.8394(4) 0.0345(14) Uani 0.590(19) 1 d DG . P A 1
H34A H 1.074147 0.657267 0.866482 0.041 Uiso 0.590(19) 1 calc R U P A 1
C35X C 0.9879(3) 0.5636(7) 0.8678(3) 0.0373(13) Uani 0.590(19) 1 d DG . P A 1
H35A H 1.012185 0.531145 0.914212 0.045 Uiso 0.590(19) 1 calc R U P A 1
C36X C 0.9157(3) 0.5361(6) 0.8282(3) 0.0412(16) Uani 0.590(19) 1 d DG . P A 1
C37X C 0.8803(5) 0.7026(6) 0.6555(4) 0.0296(15) Uani 0.590(19) 1 d D . P A 1
H37A H 0.826564 0.696066 0.641855 0.036 Uiso 0.590(19) 1 calc R U P A 1
C38X C 0.8975(7) 0.8274(7) 0.6480(6) 0.063(2) Uani 0.590(19) 1 d D . P A 1
H38A H 0.870529 0.852869 0.598443 0.095 Uiso 0.590(19) 1 calc R U P A 1
H38B H 0.949787 0.835869 0.659550 0.095 Uiso 0.590(19) 1 calc R U P A 1
H38C H 0.883462 0.874583 0.681041 0.095 Uiso 0.590(19) 1 calc R U P A 1
C39X C 0.9006(10) 0.6294(12) 0.6031(7) 0.075(3) Uani 0.590(19) 1 d D . P A 1
H39A H 0.952439 0.638995 0.612887 0.112 Uiso 0.590(19) 1 calc R U P A 1
H39B H 0.871926 0.653970 0.553739 0.112 Uiso 0.590(19) 1 calc R U P A 1
H39C H 0.890466 0.548104 0.608900 0.112 Uiso 0.590(19) 1 calc R U P A 1
C40X C 0.8758(6) 0.4519(8) 0.8608(5) 0.044(2) Uani 0.590(19) 1 d D . P A 1
H40A H 0.831792 0.424441 0.819706 0.053 Uiso 0.590(19) 1 calc R U P A 1
C41X C 0.8481(9) 0.5106(15) 0.9129(8) 0.079(4) Uani 0.590(19) 1 d D . P A 1
H41A H 0.826623 0.452806 0.934493 0.119 Uiso 0.590(19) 1 calc R U P A 1
H41B H 0.811102 0.567799 0.886971 0.119 Uiso 0.590(19) 1 calc R U P A 1
H41C H 0.888519 0.549019 0.950728 0.119 Uiso 0.590(19) 1 calc R U P A 1
C42X C 0.9190(9) 0.3448(10) 0.8948(9) 0.121(5) Uani 0.590(19) 1 d D . P A 1
H42A H 0.962737 0.367075 0.935938 0.181 Uiso 0.590(19) 1 calc R U P A 1
H42B H 0.933009 0.304216 0.859305 0.181 Uiso 0.590(19) 1 calc R U P A 1
H42C H 0.889085 0.293821 0.911256 0.181 Uiso 0.590(19) 1 calc R U P A 1
C31Y C 0.8792(4) 0.5783(9) 0.7657(4) 0.0228(4) Uani 0.410(19) 1 d DG . P A 2
C32Y C 0.9248(5) 0.6505(9) 0.7467(6) 0.042(2) Uani 0.410(19) 1 d DG . P A 2
C33Y C 0.9962(4) 0.6672(8) 0.7941(7) 0.0343(18) Uani 0.410(19) 1 d DG . P A 2
H33B H 1.027412 0.716540 0.781094 0.041 Uiso 0.410(19) 1 calc R U P A 2
C34Y C 1.0220(3) 0.6118(9) 0.8603(7) 0.040(2) Uani 0.410(19) 1 d DG . P A 2
H34B H 1.070762 0.623223 0.892694 0.048 Uiso 0.410(19) 1 calc R U P A 2
C35Y C 0.9763(4) 0.5396(8) 0.8793(5) 0.041(2) Uani 0.410(19) 1 d DG . P A 2
H35B H 0.993942 0.501705 0.924610 0.049 Uiso 0.410(19) 1 calc R U P A 2
C36Y C 0.9050(4) 0.5228(8) 0.8320(4) 0.0194(14) Uani 0.410(19) 1 d DG . P A 2
C37Y C 0.8942(8) 0.7105(10) 0.6724(7) 0.045(3) Uani 0.410(19) 1 d D . P A 2
H37B H 0.841772 0.725642 0.662669 0.054 Uiso 0.410(19) 1 calc R U P A 2
C38Y C 0.9259(8) 0.8265(11) 0.6643(11) 0.064(4) Uani 0.410(19) 1 d D . P A 2
H38D H 0.976856 0.816544 0.670420 0.096 Uiso 0.410(19) 1 calc R U P A 2
H38E H 0.922959 0.880049 0.700792 0.096 Uiso 0.410(19) 1 calc R U P A 2
H38F H 0.898325 0.857769 0.616256 0.096 Uiso 0.410(19) 1 calc R U P A 2
C39Y C 0.8944(19) 0.630(2) 0.6126(12) 0.098(7) Uani 0.410(19) 1 d D . P A 2
H39D H 0.868992 0.667067 0.565915 0.147 Uiso 0.410(19) 1 calc R U P A 2
H39E H 0.869754 0.557938 0.614950 0.147 Uiso 0.410(19) 1 calc R U P A 2
H39F H 0.944702 0.613553 0.618550 0.147 Uiso 0.410(19) 1 calc R U P A 2
C40Y C 0.8544(8) 0.4453(10) 0.8539(7) 0.040(3) Uani 0.410(19) 1 d D . P A 2
H40B H 0.807635 0.437067 0.811405 0.047 Uiso 0.410(19) 1 calc R U P A 2
C41Y C 0.8374(11) 0.4965(16) 0.9146(8) 0.058(3) Uani 0.410(19) 1 d D . P A 2
H41D H 0.882799 0.512601 0.955430 0.087 Uiso 0.410(19) 1 calc R U P A 2
H41E H 0.808160 0.441811 0.929491 0.087 Uiso 0.410(19) 1 calc R U P A 2
H41F H 0.810094 0.568388 0.898512 0.087 Uiso 0.410(19) 1 calc R U P A 2
C42Y C 0.8881(10) 0.3255(10) 0.8738(8) 0.082(4) Uani 0.410(19) 1 d D . P A 2
H42D H 0.851987 0.272292 0.878831 0.123 Uiso 0.410(19) 1 calc R U P A 2
H42E H 0.930184 0.329607 0.919332 0.123 Uiso 0.410(19) 1 calc R U P A 2
H42F H 0.903579 0.297597 0.835805 0.123 Uiso 0.410(19) 1 calc R U P A 2
C51 C 0.58679(9) 0.92275(16) 0.68890(11) 0.0392(4) Uani 1 1 d . . . . .
H51A H 0.541979 0.965204 0.662302 0.059 Uiso 1 1 calc R U . . .
H51B H 0.586112 0.896852 0.735048 0.059 Uiso 1 1 calc R U . . .
H51C H 0.590316 0.855671 0.660730 0.059 Uiso 1 1 calc R U . . .
C52 C 0.64220(11) 1.10428(15) 0.74034(11) 0.0403(4) Uani 1 1 d . . . . .
H52A H 0.596683 1.143462 0.711794 0.060 Uiso 1 1 calc R U . . .
H52B H 0.683232 1.156200 0.747422 0.060 Uiso 1 1 calc R U . . .
H52C H 0.641454 1.082670 0.787197 0.060 Uiso 1 1 calc R U . . .
C53 C 0.66051(9) 1.03104(13) 0.63609(9) 0.0276(3) Uani 1 1 d . . . . .
C54 C 0.60297(10) 1.04355(15) 0.57020(10) 0.0373(4) Uani 1 1 d . . . . .
H54 H 0.554431 1.034658 0.567232 0.045 Uiso 1 1 calc R U . . .
C55 C 0.61607(11) 1.06890(16) 0.50888(10) 0.0429(4) Uani 1 1 d . . . . .
H55 H 0.576724 1.078280 0.463955 0.052 Uiso 1 1 calc R U . . .
C56 C 0.68672(12) 1.08041(16) 0.51361(10) 0.0420(4) Uani 1 1 d . . . . .
H56 H 0.696178 1.094895 0.471457 0.050 Uiso 1 1 calc R U . . .
C57 C 0.74409(10) 1.07095(15) 0.57964(10) 0.0356(4) Uani 1 1 d . . . . .
H57 H 0.792388 1.079633 0.581833 0.043 Uiso 1 1 calc R U . . .
C58 C 0.73285(9) 1.04896(13) 0.64322(9) 0.0275(3) Uani 1 1 d . . . . .
C59 C 0.79253(8) 1.03818(14) 0.71485(9) 0.0289(3) Uani 1 1 d . . . . .
H59A H 0.798741 1.110681 0.742577 0.035 Uiso 1 1 calc R U . . .
H59B H 0.838990 1.018860 0.710101 0.035 Uiso 1 1 calc R U . . .
C61 C 0.88743(12) 0.79831(17) 0.91168(11) 0.0472(5) Uani 1 1 d . . . . .
H61A H 0.931656 0.809529 0.954703 0.071 Uiso 1 1 calc R U . . .
H61B H 0.897017 0.742624 0.879672 0.071 Uiso 1 1 calc R U . . .
H61C H 0.848542 0.769003 0.925786 0.071 Uiso 1 1 calc R U . . .
C62 C 0.92566(10) 0.9527(2) 0.85558(11) 0.0468(5) Uani 1 1 d . . . . .
H62A H 0.970483 0.952129 0.898775 0.070 Uiso 1 1 calc R U . . .
H62B H 0.915193 1.031684 0.837094 0.070 Uiso 1 1 calc R U . . .
H62C H 0.931654 0.902955 0.818817 0.070 Uiso 1 1 calc R U . . .
C63 C 0.84188(11) 0.98917(15) 0.91773(9) 0.0368(4) Uani 1 1 d . . . . .
C64 C 0.88903(14) 1.07055(17) 0.96215(10) 0.0493(5) Uani 1 1 d . . . . .
H64 H 0.938045 1.074629 0.965901 0.059 Uiso 1 1 calc R U . . .
C65 C 0.8635(2) 1.14625(18) 1.00121(12) 0.0673(8) Uani 1 1 d . . . . .
H65 H 0.895472 1.201289 1.032409 0.081 Uiso 1 1 calc R U . . .
C66 C 0.7923(2) 1.1416(2) 0.99479(13) 0.0689(8) Uani 1 1 d . . . . .
H66 H 0.774777 1.195266 1.020121 0.083 Uiso 1 1 calc R U . . .
C67 C 0.74610(15) 1.0592(2) 0.95165(11) 0.0560(6) Uani 1 1 d . . . . .
H67 H 0.697058 1.056842 0.947950 0.067 Uiso 1 1 calc R U . . .
C68 C 0.76983(12) 0.97856(16) 0.91301(9) 0.0406(4) Uani 1 1 d . . . . .
C69 C 0.72140(12) 0.89151(18) 0.86520(11) 0.0425(4) Uani 1 1 d . . . . .
H69A H 0.669742 0.913851 0.850675 0.051 Uiso 1 1 calc R U . . .
H69B H 0.728932 0.814880 0.888644 0.051 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
Sc N3 1.9711(13) . ?
Sc C69 2.2762(18) . ?
Sc C59 2.2917(16) . ?
Sc N4 2.3751(14) . ?
Sc N5 2.3903(14) . ?
Cl1 C2 1.6965(15) . ?
Cl2 C3 1.6997(15) . ?
N1 C2 1.3940(19) . ?
N1 C1 1.4087(18) . ?
N1 C11 1.4380(18) . ?
N2 C3 1.3944(19) . ?
N2 C1 1.4120(18) . ?
N2 C31X 1.413(4) . ?
N2 C31Y 1.414(6) . ?
N3 C1 1.2588(19) . ?
N4 C53 1.462(2) . ?
N4 C51 1.478(2) . ?
N4 C52 1.485(2) . ?
N5 C63 1.465(2) . ?
N5 C62 1.476(3) . ?
N5 C61 1.480(2) . ?
C2 C3 1.330(2) . ?
C11 C16 1.398(2) . ?
C11 C12 1.402(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.519(2) . ?
C13 C14 1.376(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.394(2) . ?
C16 C20 1.521(2) . ?
C17 C19 1.520(3) . ?
C17 C18 1.532(3) . ?
C20 C22 1.529(2) . ?
C20 C21 1.534(2) . ?
C31X C32X 1.3900 . ?
C31X C36X 1.3900 . ?
C32X C33X 1.3900 . ?
C32X C37X 1.518(6) . ?
C33X C34X 1.3900 . ?
C34X C35X 1.3900 . ?
C35X C36X 1.3900 . ?
C36X C40X 1.550(8) . ?
C37X C38X 1.508(8) . ?
C37X C39X 1.522(9) . ?
C40X C41X 1.516(10) . ?
C40X C42X 1.518(9) . ?
C31Y C32Y 1.3900 . ?
C31Y C36Y 1.3900 . ?
C32Y C33Y 1.3900 . ?
C32Y C37Y 1.547(10) . ?
C33Y C34Y 1.3900 . ?
C34Y C35Y 1.3900 . ?
C35Y C36Y 1.3900 . ?
C36Y C40Y 1.534(9) . ?
C37Y C38Y 1.521(11) . ?
C37Y C39Y 1.523(12) . ?
C40Y C41Y 1.506(11) . ?
C40Y C42Y 1.529(11) . ?
C53 C54 1.390(2) . ?
C53 C58 1.406(2) . ?
C54 C55 1.385(3) . ?
C55 C56 1.378(3) . ?
C56 C57 1.387(3) . ?
C57 C58 1.402(2) . ?
C58 C59 1.483(2) . ?
C63 C64 1.389(3) . ?
C63 C68 1.405(3) . ?
C64 C65 1.396(3) . ?
C65 C66 1.373(4) . ?
C66 C67 1.379(4) . ?
C67 C68 1.407(3) . ?
C68 C69 1.472(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Sc C69 109.65(6) . . ?
N3 Sc C59 119.38(6) . . ?
C69 Sc C59 130.96(7) . . ?
N3 Sc N4 111.14(5) . . ?
C69 Sc N4 89.89(6) . . ?
C59 Sc N4 73.14(5) . . ?
N3 Sc N5 108.87(5) . . ?
C69 Sc N5 73.71(7) . . ?
C59 Sc N5 90.16(6) . . ?
N4 Sc N5 139.86(5) . . ?
C2 N1 C1 110.46(11) . . ?
C2 N1 C11 126.09(12) . . ?
C1 N1 C11 123.15(12) . . ?
C3 N2 C1 110.24(12) . . ?
C3 N2 C31X 125.6(3) . . ?
C1 N2 C31X 124.1(4) . . ?
C3 N2 C31Y 124.7(5) . . ?
C1 N2 C31Y 124.3(5) . . ?
C1 N3 Sc 178.45(11) . . ?
C53 N4 C51 113.33(14) . . ?
C53 N4 C52 109.95(13) . . ?
C51 N4 C52 109.37(13) . . ?
C53 N4 Sc 104.57(9) . . ?
C51 N4 Sc 107.13(10) . . ?
C52 N4 Sc 112.44(11) . . ?
C63 N5 C62 114.18(15) . . ?
C63 N5 C61 109.94(14) . . ?
C62 N5 C61 107.79(16) . . ?
C63 N5 Sc 101.50(10) . . ?
C62 N5 Sc 111.69(11) . . ?
C61 N5 Sc 111.72(11) . . ?
N3 C1 N1 129.22(13) . . ?
N3 C1 N2 128.01(13) . . ?
N1 C1 N2 102.76(11) . . ?
C3 C2 N1 108.19(12) . . ?
C3 C2 Cl1 128.27(12) . . ?
N1 C2 Cl1 123.53(11) . . ?
C2 C3 N2 108.34(13) . . ?
C2 C3 Cl2 129.16(12) . . ?
N2 C3 Cl2 122.49(11) . . ?
C16 C11 C12 123.07(13) . . ?
C16 C11 N1 118.73(13) . . ?
C12 C11 N1 118.20(13) . . ?
C13 C12 C11 117.06(15) . . ?
C13 C12 C17 121.23(14) . . ?
C11 C12 C17 121.69(14) . . ?
C14 C13 C12 121.13(15) . . ?
C13 C14 C15 120.45(15) . . ?
C14 C15 C16 121.17(15) . . ?
C15 C16 C11 117.11(14) . . ?
C15 C16 C20 121.57(14) . . ?
C11 C16 C20 121.31(13) . . ?
C12 C17 C19 113.16(16) . . ?
C12 C17 C18 110.07(17) . . ?
C19 C17 C18 110.08(16) . . ?
C16 C20 C22 111.41(13) . . ?
C16 C20 C21 112.85(14) . . ?
C22 C20 C21 110.28(15) . . ?
C32X C31X C36X 120.0 . . ?
C32X C31X N2 118.2(3) . . ?
C36X C31X N2 121.8(3) . . ?
C33X C32X C31X 120.0 . . ?
C33X C32X C37X 119.8(4) . . ?
C31X C32X C37X 120.0(4) . . ?
C32X C33X C34X 120.0 . . ?
C35X C34X C33X 120.0 . . ?
C34X C35X C36X 120.0 . . ?
C35X C36X C31X 120.0 . . ?
C35X C36X C40X 119.1(4) . . ?
C31X C36X C40X 120.9(4) . . ?
C38X C37X C32X 112.6(6) . . ?
C38X C37X C39X 109.6(8) . . ?
C32X C37X C39X 111.1(7) . . ?
C41X C40X C42X 110.4(9) . . ?
C41X C40X C36X 112.8(8) . . ?
C42X C40X C36X 114.4(7) . . ?
C32Y C31Y C36Y 120.0 . . ?
C32Y C31Y N2 121.5(4) . . ?
C36Y C31Y N2 118.5(4) . . ?
C33Y C32Y C31Y 120.0 . . ?
C33Y C32Y C37Y 121.5(6) . . ?
C31Y C32Y C37Y 118.5(6) . . ?
C34Y C33Y C32Y 120.0 . . ?
C33Y C34Y C35Y 120.0 . . ?
C36Y C35Y C34Y 120.0 . . ?
C35Y C36Y C31Y 120.0 . . ?
C35Y C36Y C40Y 119.7(5) . . ?
C31Y C36Y C40Y 120.2(5) . . ?
C38Y C37Y C39Y 109.3(12) . . ?
C38Y C37Y C32Y 118.4(9) . . ?
C39Y C37Y C32Y 111.6(12) . . ?
C41Y C40Y C42Y 111.0(10) . . ?
C41Y C40Y C36Y 112.1(11) . . ?
C42Y C40Y C36Y 109.7(10) . . ?
C54 C53 C58 121.45(16) . . ?
C54 C53 N4 122.69(15) . . ?
C58 C53 N4 115.86(14) . . ?
C55 C54 C53 120.32(17) . . ?
C56 C55 C54 119.39(17) . . ?
C55 C56 C57 120.32(18) . . ?
C56 C57 C58 121.89(17) . . ?
C57 C58 C53 116.44(15) . . ?
C57 C58 C59 123.67(15) . . ?
C53 C58 C59 119.81(15) . . ?
C58 C59 Sc 104.03(10) . . ?
C64 C63 C68 121.65(18) . . ?
C64 C63 N5 121.72(19) . . ?
C68 C63 N5 116.63(16) . . ?
C63 C64 C65 119.2(3) . . ?
C66 C65 C64 120.4(2) . . ?
C65 C66 C67 120.2(2) . . ?
C66 C67 C68 121.6(3) . . ?
C63 C68 C67 116.9(2) . . ?
C63 C68 C69 120.12(16) . . ?
C67 C68 C69 122.9(2) . . ?
C68 C69 Sc 102.86(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N3 -179.72(15) . . . . ?
C11 N1 C1 N3 -5.8(2) . . . . ?
C2 N1 C1 N2 1.03(15) . . . . ?
C11 N1 C1 N2 174.98(12) . . . . ?
C3 N2 C1 N3 -179.92(15) . . . . ?
C31X N2 C1 N3 2.8(3) . . . . ?
C31Y N2 C1 N3 9.3(5) . . . . ?
C3 N2 C1 N1 -0.65(15) . . . . ?
C31X N2 C1 N1 -177.9(3) . . . . ?
C31Y N2 C1 N1 -171.5(4) . . . . ?
C1 N1 C2 C3 -1.06(17) . . . . ?
C11 N1 C2 C3 -174.80(14) . . . . ?
C1 N1 C2 Cl1 179.64(11) . . . . ?
C11 N1 C2 Cl1 5.9(2) . . . . ?
N1 C2 C3 N2 0.61(18) . . . . ?
Cl1 C2 C3 N2 179.87(12) . . . . ?
N1 C2 C3 Cl2 -178.68(12) . . . . ?
Cl1 C2 C3 Cl2 0.6(2) . . . . ?
C1 N2 C3 C2 0.04(18) . . . . ?
C31X N2 C3 C2 177.3(3) . . . . ?
C31Y N2 C3 C2 170.8(4) . . . . ?
C1 N2 C3 Cl2 179.39(11) . . . . ?
C31X N2 C3 Cl2 -3.4(3) . . . . ?
C31Y N2 C3 Cl2 -9.8(5) . . . . ?
C2 N1 C11 C16 -83.18(18) . . . . ?
C1 N1 C11 C16 103.83(16) . . . . ?
C2 N1 C11 C12 97.06(17) . . . . ?
C1 N1 C11 C12 -75.92(18) . . . . ?
C16 C11 C12 C13 -0.9(2) . . . . ?
N1 C11 C12 C13 178.82(14) . . . . ?
C16 C11 C12 C17 177.20(15) . . . . ?
N1 C11 C12 C17 -3.1(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C17 C12 C13 C14 -178.09(16) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 -1.0(2) . . . . ?
C14 C15 C16 C20 179.30(15) . . . . ?
C12 C11 C16 C15 1.4(2) . . . . ?
N1 C11 C16 C15 -178.37(13) . . . . ?
C12 C11 C16 C20 -178.89(14) . . . . ?
N1 C11 C16 C20 1.4(2) . . . . ?
C13 C12 C17 C19 -39.3(2) . . . . ?
C11 C12 C17 C19 142.64(16) . . . . ?
C13 C12 C17 C18 84.3(2) . . . . ?
C11 C12 C17 C18 -93.7(2) . . . . ?
C15 C16 C20 C22 100.26(18) . . . . ?
C11 C16 C20 C22 -79.46(18) . . . . ?
C15 C16 C20 C21 -24.4(2) . . . . ?
C11 C16 C20 C21 155.85(15) . . . . ?
C3 N2 C31X C32X 106.7(4) . . . . ?
C1 N2 C31X C32X -76.5(5) . . . . ?
C3 N2 C31X C36X -72.6(5) . . . . ?
C1 N2 C31X C36X 104.2(4) . . . . ?
C36X C31X C32X C33X 0.0 . . . . ?
N2 C31X C32X C33X -179.3(6) . . . . ?
C36X C31X C32X C37X 175.0(6) . . . . ?
N2 C31X C32X C37X -4.3(6) . . . . ?
C31X C32X C33X C34X 0.0 . . . . ?
C37X C32X C33X C34X -175.0(6) . . . . ?
C32X C33X C34X C35X 0.0 . . . . ?
C33X C34X C35X C36X 0.0 . . . . ?
C34X C35X C36X C31X 0.0 . . . . ?
C34X C35X C36X C40X 179.7(7) . . . . ?
C32X C31X C36X C35X 0.0 . . . . ?
N2 C31X C36X C35X 179.3(7) . . . . ?
C32X C31X C36X C40X -179.7(7) . . . . ?
N2 C31X C36X C40X -0.4(6) . . . . ?
C33X C32X C37X C38X -43.7(9) . . . . ?
C31X C32X C37X C38X 141.3(7) . . . . ?
C33X C32X C37X C39X 79.7(10) . . . . ?
C31X C32X C37X C39X -95.3(9) . . . . ?
C35X C36X C40X C41X 81.6(10) . . . . ?
C31X C36X C40X C41X -98.7(10) . . . . ?
C35X C36X C40X C42X -45.6(11) . . . . ?
C31X C36X C40X C42X 134.1(8) . . . . ?
C3 N2 C31Y C32Y 109.5(5) . . . . ?
C1 N2 C31Y C32Y -81.0(7) . . . . ?
C3 N2 C31Y C36Y -68.7(7) . . . . ?
C1 N2 C31Y C36Y 100.8(6) . . . . ?
C36Y C31Y C32Y C33Y 0.0 . . . . ?
N2 C31Y C32Y C33Y -178.2(10) . . . . ?
C36Y C31Y C32Y C37Y 180.0(10) . . . . ?
N2 C31Y C32Y C37Y 1.8(8) . . . . ?
C31Y C32Y C33Y C34Y 0.0 . . . . ?
C37Y C32Y C33Y C34Y -180.0(10) . . . . ?
C32Y C33Y C34Y C35Y 0.0 . . . . ?
C33Y C34Y C35Y C36Y 0.0 . . . . ?
C34Y C35Y C36Y C31Y 0.0 . . . . ?
C34Y C35Y C36Y C40Y -178.6(9) . . . . ?
C32Y C31Y C36Y C35Y 0.0 . . . . ?
N2 C31Y C36Y C35Y 178.3(9) . . . . ?
C32Y C31Y C36Y C40Y 178.6(9) . . . . ?
N2 C31Y C36Y C40Y -3.2(9) . . . . ?
C33Y C32Y C37Y C38Y -29.0(14) . . . . ?
C31Y C32Y C37Y C38Y 151.0(9) . . . . ?
C33Y C32Y C37Y C39Y 99.0(16) . . . . ?
C31Y C32Y C37Y C39Y -80.9(16) . . . . ?
C35Y C36Y C40Y C41Y 67.3(12) . . . . ?
C31Y C36Y C40Y C41Y -111.3(11) . . . . ?
C35Y C36Y C40Y C42Y -56.5(12) . . . . ?
C31Y C36Y C40Y C42Y 124.9(9) . . . . ?
C51 N4 C53 C54 31.7(2) . . . . ?
C52 N4 C53 C54 -91.02(18) . . . . ?
Sc N4 C53 C54 148.05(13) . . . . ?
C51 N4 C53 C58 -148.39(14) . . . . ?
C52 N4 C53 C58 88.87(16) . . . . ?
Sc N4 C53 C58 -32.06(14) . . . . ?
C58 C53 C54 C55 3.1(3) . . . . ?
N4 C53 C54 C55 -177.04(15) . . . . ?
C53 C54 C55 C56 0.7(3) . . . . ?
C54 C55 C56 C57 -2.4(3) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C56 C57 C58 C53 3.2(2) . . . . ?
C56 C57 C58 C59 179.99(16) . . . . ?
C54 C53 C58 C57 -4.9(2) . . . . ?
N4 C53 C58 C57 175.22(14) . . . . ?
C54 C53 C58 C59 178.18(15) . . . . ?
N4 C53 C58 C59 -1.7(2) . . . . ?
C57 C58 C59 Sc -140.91(14) . . . . ?
C53 C58 C59 Sc 35.80(16) . . . . ?
C62 N5 C63 C64 -25.3(2) . . . . ?
C61 N5 C63 C64 96.0(2) . . . . ?
Sc N5 C63 C64 -145.58(15) . . . . ?
C62 N5 C63 C68 155.05(16) . . . . ?
C61 N5 C63 C68 -83.67(19) . . . . ?
Sc N5 C63 C68 34.74(16) . . . . ?
C68 C63 C64 C65 -2.2(3) . . . . ?
N5 C63 C64 C65 178.12(17) . . . . ?
C63 C64 C65 C66 -1.1(3) . . . . ?
C64 C65 C66 C67 2.4(4) . . . . ?
C65 C66 C67 C68 -0.3(3) . . . . ?
C64 C63 C68 C67 4.1(3) . . . . ?
N5 C63 C68 C67 -176.19(16) . . . . ?
C64 C63 C68 C69 179.84(17) . . . . ?
N5 C63 C68 C69 -0.5(2) . . . . ?
C66 C67 C68 C63 -2.9(3) . . . . ?
C66 C67 C68 C69 -178.5(2) . . . . ?
C63 C68 C69 Sc -36.3(2) . . . . ?
C67 C68 C69 Sc 139.17(16) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
####################################################################### 
# 
# 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_dop021
_database_code_depnum_ccdc_archive 'CCDC 2219244'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H64 Gd N5'
_chemical_formula_sum            'C47 H64 Gd N5'
_chemical_formula_weight         856.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7634(3)
_cell_length_b                   18.4422(5)
_cell_length_c                   19.7845(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5830(10)
_cell_angle_gamma                90
_cell_volume                     4283.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.171
_exptl_absorpt_coefficient_mu    1.585
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_T_max  0.8678
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_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 D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50524
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9792
_reflns_number_gt                8297
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0114P)²+3.9635P] 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         9792
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_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
Gd Gd 0.55048(2) 0.34056(2) 0.34631(2) 0.01968(4) Uani 1 1 d . . . . .
N1 N 0.70705(18) 0.28326(12) 0.33519(10) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.87847(17) 0.22225(11) 0.37716(10) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.84968(17) 0.23201(11) 0.26733(9) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.7997(2) 0.25016(13) 0.32762(11) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.9712(2) 0.18861(14) 0.34769(13) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.9534(2) 0.19519(13) 0.28011(13) 0.0221(5) Uani 1 1 d . . . . .
C4 C 1.0684(2) 0.15618(17) 0.38933(14) 0.0352(7) Uani 1 1 d . . . . .
H4A H 1.116021 0.127917 0.360072 0.053 Uiso 1 1 calc R U . . .
H4B H 1.039051 0.124384 0.423889 0.053 Uiso 1 1 calc R U . . .
H4C H 1.114116 0.194932 0.411376 0.053 Uiso 1 1 calc R U . . .
C5 C 1.0232(2) 0.17002(15) 0.22395(14) 0.0329(7) Uani 1 1 d . . . . .
H5A H 1.088457 0.142019 0.242869 0.049 Uiso 1 1 calc R U . . .
H5B H 1.050474 0.212132 0.199463 0.049 Uiso 1 1 calc R U . . .
H5C H 0.976357 0.139429 0.192748 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8601(2) 0.22585(14) 0.44789(12) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.8739(2) 0.29282(14) 0.48088(12) 0.0232(5) Uani 1 1 d . . . . .
C13 C 0.8527(2) 0.29498(15) 0.54926(13) 0.0295(6) Uani 1 1 d . . . . .
H13 H 0.861255 0.339564 0.573095 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8195(3) 0.23412(16) 0.58326(13) 0.0340(7) Uani 1 1 d . . . . .
H14 H 0.805358 0.237073 0.629932 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8069(2) 0.16889(15) 0.54953(13) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.784236 0.127145 0.573395 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8267(2) 0.16321(15) 0.48151(12) 0.0256(6) Uani 1 1 d . . . . .
C17 C 0.9112(2) 0.35968(14) 0.44309(13) 0.0289(6) Uani 1 1 d . . . . .
H17 H 0.872198 0.357954 0.396750 0.035 Uiso 1 1 calc R U . . .
C18 C 1.0394(3) 0.35912(17) 0.43426(15) 0.0420(8) Uani 1 1 d . . . . .
H18A H 1.059373 0.315700 0.409020 0.063 Uiso 1 1 calc R U . . .
H18B H 1.080637 0.358828 0.478857 0.063 Uiso 1 1 calc R U . . .
H18C H 1.060358 0.402473 0.409235 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8762(3) 0.43056(15) 0.47577(16) 0.0419(8) Uani 1 1 d . . . . .
H19A H 0.794098 0.429895 0.481596 0.063 Uiso 1 1 calc R U . . .
H19B H 0.894525 0.471360 0.446630 0.063 Uiso 1 1 calc R U . . .
H19C H 0.917519 0.435933 0.520053 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8096(2) 0.09152(14) 0.44302(14) 0.0306(6) Uani 1 1 d . . . . .
H20 H 0.865272 0.090886 0.406867 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6915(3) 0.08805(19) 0.4078(2) 0.0636(11) Uani 1 1 d . . . . .
H21A H 0.684884 0.044360 0.379649 0.095 Uiso 1 1 calc R U . . .
H21B H 0.678753 0.131048 0.379225 0.095 Uiso 1 1 calc R U . . .
H21C H 0.634376 0.086511 0.441810 0.095 Uiso 1 1 calc R U . . .
C22 C 0.8336(4) 0.02550(17) 0.48690(19) 0.0611(11) Uani 1 1 d . . . . .
H22A H 0.908159 0.030838 0.511435 0.092 Uiso 1 1 calc R U . . .
H22B H 0.833860 -0.017888 0.458316 0.092 Uiso 1 1 calc R U . . .
H22C H 0.774536 0.020764 0.519400 0.092 Uiso 1 1 calc R U . . .
C31 C 0.8077(2) 0.26087(13) 0.20334(11) 0.0183(5) Uani 1 1 d . . . . .
C32 C 0.7175(2) 0.22591(13) 0.16761(12) 0.0201(5) Uani 1 1 d . . . . .
C33 C 0.6735(2) 0.25762(14) 0.10740(12) 0.0245(6) Uani 1 1 d . . . . .
H33 H 0.611041 0.235513 0.082543 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7199(2) 0.32088(14) 0.08363(12) 0.0275(6) Uani 1 1 d . . . . .
H34 H 0.689309 0.341881 0.042589 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8104(2) 0.35358(14) 0.11920(13) 0.0274(6) Uani 1 1 d . . . . .
H35 H 0.841451 0.396972 0.102163 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8573(2) 0.32444(13) 0.17950(12) 0.0224(5) Uani 1 1 d . . . . .
C37 C 0.6692(2) 0.15484(14) 0.19200(12) 0.0244(5) Uani 1 1 d . . . . .
H37 H 0.720001 0.137449 0.231105 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6682(3) 0.09706(15) 0.13710(15) 0.0405(8) Uani 1 1 d . . . . .
H38A H 0.745113 0.091415 0.121462 0.061 Uiso 1 1 calc R U . . .
H38B H 0.615961 0.111686 0.098997 0.061 Uiso 1 1 calc R U . . .
H38C H 0.642799 0.050870 0.155451 0.061 Uiso 1 1 calc R U . . .
C39 C 0.5502(3) 0.16416(17) 0.21663(16) 0.0432(8) Uani 1 1 d . . . . .
H39A H 0.552114 0.200061 0.253196 0.065 Uiso 1 1 calc R U . . .
H39B H 0.523282 0.117641 0.233481 0.065 Uiso 1 1 calc R U . . .
H39C H 0.498417 0.180774 0.179060 0.065 Uiso 1 1 calc R U . . .
C40 C 0.9581(2) 0.36049(14) 0.21776(14) 0.0282(6) Uani 1 1 d . . . . .
H40 H 0.988815 0.325501 0.252930 0.034 Uiso 1 1 calc R U . . .
C41 C 1.0543(3) 0.37792(18) 0.17160(17) 0.0473(9) Uani 1 1 d . . . . .
H41A H 1.074347 0.334124 0.146953 0.071 Uiso 1 1 calc R U . . .
H41B H 1.121076 0.395104 0.199116 0.071 Uiso 1 1 calc R U . . .
H41C H 1.029002 0.415700 0.139224 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9216(3) 0.42905(15) 0.25455(15) 0.0350(7) Uani 1 1 d . . . . .
H42A H 0.859539 0.417145 0.283483 0.053 Uiso 1 1 calc R U . . .
H42B H 0.895360 0.465622 0.221182 0.053 Uiso 1 1 calc R U . . .
H42C H 0.986469 0.448180 0.282494 0.053 Uiso 1 1 calc R U . . .
N1S N 0.53116(19) 0.43407(12) 0.25034(10) 0.0255(5) Uani 1 1 d . . . . .
N2S N 0.4598(2) 0.30060(12) 0.45290(11) 0.0278(5) Uani 1 1 d . . . . .
C1S C 0.4939(3) 0.39189(16) 0.18968(14) 0.0393(7) Uani 1 1 d . . . . .
H1SA H 0.467587 0.425041 0.153280 0.059 Uiso 1 1 calc R U . . .
H1SB H 0.431480 0.359519 0.200450 0.059 Uiso 1 1 calc R U . . .
H1SC H 0.557834 0.363057 0.174979 0.059 Uiso 1 1 calc R U . . .
C2S C 0.6170(3) 0.48752(17) 0.23127(15) 0.0398(7) Uani 1 1 d . . . . .
H2SA H 0.582583 0.520787 0.197220 0.060 Uiso 1 1 calc R U . . .
H2SB H 0.681170 0.462175 0.212517 0.060 Uiso 1 1 calc R U . . .
H2SC H 0.644312 0.515059 0.271434 0.060 Uiso 1 1 calc R U . . .
C3S C 0.4391(2) 0.46851(13) 0.28465(12) 0.0217(5) Uani 1 1 d . . . . .
C4S C 0.3333(2) 0.48166(14) 0.25204(14) 0.0284(6) Uani 1 1 d . . . . .
H4S H 0.321627 0.471243 0.205089 0.034 Uiso 1 1 calc R U . . .
C5S C 0.2452(3) 0.50939(16) 0.28622(16) 0.0376(7) Uani 1 1 d . . . . .
H5S H 0.173056 0.518108 0.263348 0.045 Uiso 1 1 calc R U . . .
C6S C 0.2630(3) 0.52442(16) 0.35435(17) 0.0432(8) Uani 1 1 d . . . . .
H6S H 0.202082 0.542555 0.378809 0.052 Uiso 1 1 calc R U . . .
C7S C 0.3685(3) 0.51337(15) 0.38735(14) 0.0367(7) Uani 1 1 d . . . . .
H7S H 0.378520 0.524924 0.434135 0.044 Uiso 1 1 calc R U . . .
C8S C 0.4620(2) 0.48558(13) 0.35424(13) 0.0262(6) Uani 1 1 d . . . . .
C9S C 0.5692(3) 0.46730(15) 0.39057(14) 0.0340(7) Uani 1 1 d . . . . .
H9SA H 0.567088 0.470812 0.440406 0.041 Uiso 1 1 calc R U . . .
H9SB H 0.635472 0.493821 0.374427 0.041 Uiso 1 1 calc R U . . .
C11S C 0.3640(3) 0.34219(17) 0.47895(16) 0.0429(8) Uani 1 1 d . . . . .
H11A H 0.339655 0.319102 0.520247 0.064 Uiso 1 1 calc R U . . .
H11B H 0.300242 0.343066 0.444642 0.064 Uiso 1 1 calc R U . . .
H11C H 0.388865 0.391932 0.489194 0.064 Uiso 1 1 calc R U . . .
C12S C 0.5558(3) 0.29917(17) 0.50509(14) 0.0421(8) Uani 1 1 d . . . . .
H12A H 0.529343 0.279698 0.547440 0.063 Uiso 1 1 calc R U . . .
H12B H 0.584672 0.348522 0.512766 0.063 Uiso 1 1 calc R U . . .
H12C H 0.616821 0.268359 0.489564 0.063 Uiso 1 1 calc R U . . .
C13S C 0.4233(2) 0.22876(14) 0.42906(14) 0.0274(6) Uani 1 1 d . . . . .
C14S C 0.4377(3) 0.16832(16) 0.47035(15) 0.0370(7) Uani 1 1 d . . . . .
H14B H 0.468535 0.173925 0.515582 0.044 Uiso 1 1 calc R U . . .
C15S C 0.4078(3) 0.09983(17) 0.44654(17) 0.0429(8) Uani 1 1 d . . . . .
H15B H 0.416352 0.058699 0.475314 0.052 Uiso 1 1 calc R U . . .
C16S C 0.3654(3) 0.09245(17) 0.38045(18) 0.0428(8) Uani 1 1 d . . . . .
H16A H 0.347287 0.045596 0.362962 0.051 Uiso 1 1 calc R U . . .
C17S C 0.3491(2) 0.15245(16) 0.33940(16) 0.0367(7) Uani 1 1 d . . . . .
H17B H 0.320048 0.145664 0.293953 0.044 Uiso 1 1 calc R U . . .
C18S C 0.3738(2) 0.22347(15) 0.36224(14) 0.0290(6) Uani 1 1 d . . . . .
C19S C 0.3584(2) 0.28657(16) 0.31797(14) 0.0323(6) Uani 1 1 d . . . . .
H19D H 0.295695 0.318423 0.330997 0.039 Uiso 1 1 calc R U . . .
H19E H 0.347029 0.273050 0.269596 0.039 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
Gd N1 2.147(2) . ?
Gd C19S 2.500(3) . ?
Gd C9S 2.501(3) . ?
Gd N2S 2.532(2) . ?
Gd N1S 2.565(2) . ?
Gd C8S 2.878(3) . ?
Gd C3S 2.928(2) . ?
Gd C18S 3.027(3) . ?
N1 C1 1.267(3) . ?
N2 C1 1.403(3) . ?
N2 C2 1.413(3) . ?
N2 C11 1.431(3) . ?
N3 C1 1.403(3) . ?
N3 C3 1.405(3) . ?
N3 C31 1.432(3) . ?
C2 C3 1.346(3) . ?
C2 C4 1.492(3) . ?
C3 C5 1.496(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.402(4) . ?
C12 C13 1.392(3) . ?
C12 C17 1.521(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.384(4) . ?
C16 C20 1.533(4) . ?
C17 C19 1.526(4) . ?
C17 C18 1.528(4) . ?
C20 C22 1.512(4) . ?
C20 C21 1.516(4) . ?
C31 C32 1.396(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.519(3) . ?
C33 C34 1.383(4) . ?
C34 C35 1.378(4) . ?
C35 C36 1.391(3) . ?
C36 C40 1.519(4) . ?
C37 C38 1.521(4) . ?
C37 C39 1.521(4) . ?
C40 C41 1.532(4) . ?
C40 C42 1.534(4) . ?
N1S C3S 1.459(3) . ?
N1S C1S 1.474(3) . ?
N1S C2S 1.477(3) . ?
N2S C13S 1.462(3) . ?
N2S C11S 1.482(3) . ?
N2S C12S 1.482(4) . ?
C3S C4S 1.387(4) . ?
C3S C8S 1.422(3) . ?
C4S C5S 1.372(4) . ?
C5S C6S 1.379(4) . ?
C6S C7S 1.381(4) . ?
C7S C8S 1.411(4) . ?
C8S C9S 1.452(4) . ?
C13S C14S 1.386(4) . ?
C13S C18S 1.414(4) . ?
C14S C15S 1.386(4) . ?
C15S C16S 1.377(5) . ?
C16S C17S 1.379(4) . ?
C17S C18S 1.410(4) . ?
C18S C19S 1.461(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
N1 Gd C19S 123.36(9) . . ?
N1 Gd C9S 116.02(9) . . ?
C19S Gd C9S 120.62(10) . . ?
N1 Gd N2S 110.55(8) . . ?
C19S Gd N2S 69.45(8) . . ?
C9S Gd N2S 90.74(8) . . ?
N1 Gd N1S 106.98(7) . . ?
C19S Gd N1S 93.71(8) . . ?
C9S Gd N1S 68.44(8) . . ?
N2S Gd N1S 142.19(7) . . ?
N1 Gd C8S 141.14(8) . . ?
C19S Gd C8S 93.30(9) . . ?
C9S Gd C8S 30.30(8) . . ?
N2S Gd C8S 93.01(7) . . ?
N1S Gd C8S 53.12(7) . . ?
N1 Gd C3S 135.93(7) . . ?
C19S Gd C3S 81.54(8) . . ?
C9S Gd C3S 54.55(8) . . ?
N2S Gd C3S 112.38(7) . . ?
N1S Gd C3S 29.89(7) . . ?
C8S Gd C3S 28.33(7) . . ?
N1 Gd C18S 104.98(8) . . ?
C19S Gd C18S 28.68(8) . . ?
C9S Gd C18S 132.56(9) . . ?
N2S Gd C18S 51.52(7) . . ?
N1S Gd C18S 121.81(7) . . ?
C8S Gd C18S 113.85(8) . . ?
C3S Gd C18S 109.03(7) . . ?
C1 N1 Gd 178.91(19) . . ?
C1 N2 C2 111.46(19) . . ?
C1 N2 C11 122.2(2) . . ?
C2 N2 C11 126.3(2) . . ?
C1 N3 C3 111.54(19) . . ?
C1 N3 C31 121.56(19) . . ?
C3 N3 C31 125.9(2) . . ?
N1 C1 N3 128.7(2) . . ?
N1 C1 N2 129.0(2) . . ?
N3 C1 N2 102.31(19) . . ?
C3 C2 N2 107.1(2) . . ?
C3 C2 C4 130.6(2) . . ?
N2 C2 C4 122.2(2) . . ?
C2 C3 N3 107.6(2) . . ?
C2 C3 C5 130.6(2) . . ?
N3 C3 C5 121.8(2) . . ?
C12 C11 C16 122.2(2) . . ?
C12 C11 N2 118.4(2) . . ?
C16 C11 N2 119.3(2) . . ?
C13 C12 C11 117.1(2) . . ?
C13 C12 C17 122.0(2) . . ?
C11 C12 C17 120.9(2) . . ?
C14 C13 C12 121.7(3) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 121.1(3) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C20 121.6(2) . . ?
C11 C16 C20 120.5(2) . . ?
C12 C17 C19 113.1(2) . . ?
C12 C17 C18 111.6(2) . . ?
C19 C17 C18 110.4(2) . . ?
C22 C20 C21 111.3(3) . . ?
C22 C20 C16 113.3(2) . . ?
C21 C20 C16 110.7(2) . . ?
C32 C31 C36 122.3(2) . . ?
C32 C31 N3 119.0(2) . . ?
C36 C31 N3 118.7(2) . . ?
C31 C32 C33 117.9(2) . . ?
C31 C32 C37 121.7(2) . . ?
C33 C32 C37 120.4(2) . . ?
C34 C33 C32 120.7(2) . . ?
C35 C34 C33 120.3(2) . . ?
C34 C35 C36 121.4(2) . . ?
C35 C36 C31 117.4(2) . . ?
C35 C36 C40 120.9(2) . . ?
C31 C36 C40 121.7(2) . . ?
C32 C37 C38 111.4(2) . . ?
C32 C37 C39 112.0(2) . . ?
C38 C37 C39 109.9(2) . . ?
C36 C40 C41 112.2(2) . . ?
C36 C40 C42 111.4(2) . . ?
C41 C40 C42 110.4(2) . . ?
C3S N1S C1S 114.6(2) . . ?
C3S N1S C2S 111.6(2) . . ?
C1S N1S C2S 108.5(2) . . ?
C3S N1S Gd 88.98(13) . . ?
C1S N1S Gd 104.84(16) . . ?
C2S N1S Gd 127.40(17) . . ?
C13S N2S C11S 111.5(2) . . ?
C13S N2S C12S 113.9(2) . . ?
C11S N2S C12S 109.2(2) . . ?
C13S N2S Gd 97.22(14) . . ?
C11S N2S Gd 120.53(17) . . ?
C12S N2S Gd 104.06(17) . . ?
C4S C3S C8S 121.5(2) . . ?
C4S C3S N1S 122.0(2) . . ?
C8S C3S N1S 116.5(2) . . ?
C4S C3S Gd 134.42(18) . . ?
C8S C3S Gd 73.87(14) . . ?
N1S C3S Gd 61.13(12) . . ?
C5S C4S C3S 121.3(3) . . ?
C4S C5S C6S 118.9(3) . . ?
C5S C6S C7S 120.6(3) . . ?
C6S C7S C8S 122.5(3) . . ?
C7S C8S C3S 115.1(3) . . ?
C7S C8S C9S 122.2(2) . . ?
C3S C8S C9S 122.3(2) . . ?
C7S C8S Gd 131.14(18) . . ?
C3S C8S Gd 77.80(14) . . ?
C9S C8S Gd 60.34(14) . . ?
C8S C9S Gd 89.37(16) . . ?
C14S C13S C18S 121.6(3) . . ?
C14S C13S N2S 121.1(3) . . ?
C18S C13S N2S 117.4(2) . . ?
C15S C14S C13S 120.9(3) . . ?
C16S C15S C14S 118.8(3) . . ?
C15S C16S C17S 120.6(3) . . ?
C16S C17S C18S 122.6(3) . . ?
C17S C18S C13S 115.4(3) . . ?
C17S C18S C19S 122.2(3) . . ?
C13S C18S C19S 122.3(2) . . ?
C17S C18S Gd 139.35(18) . . ?
C13S C18S Gd 78.65(15) . . ?
C19S C18S Gd 55.21(14) . . ?
C18S C19S Gd 96.11(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N3 C1 N1 179.9(2) . . . . ?
C31 N3 C1 N1 10.8(4) . . . . ?
C3 N3 C1 N2 -0.1(3) . . . . ?
C31 N3 C1 N2 -169.2(2) . . . . ?
C2 N2 C1 N1 179.7(3) . . . . ?
C11 N2 C1 N1 2.4(4) . . . . ?
C2 N2 C1 N3 -0.2(3) . . . . ?
C11 N2 C1 N3 -177.5(2) . . . . ?
C1 N2 C2 C3 0.5(3) . . . . ?
C11 N2 C2 C3 177.6(2) . . . . ?
C1 N2 C2 C4 178.4(2) . . . . ?
C11 N2 C2 C4 -4.5(4) . . . . ?
N2 C2 C3 N3 -0.6(3) . . . . ?
C4 C2 C3 N3 -178.2(3) . . . . ?
N2 C2 C3 C5 179.9(3) . . . . ?
C4 C2 C3 C5 2.3(5) . . . . ?
C1 N3 C3 C2 0.5(3) . . . . ?
C31 N3 C3 C2 169.0(2) . . . . ?
C1 N3 C3 C5 -180.0(2) . . . . ?
C31 N3 C3 C5 -11.4(4) . . . . ?
C1 N2 C11 C12 -74.5(3) . . . . ?
C2 N2 C11 C12 108.7(3) . . . . ?
C1 N2 C11 C16 104.1(3) . . . . ?
C2 N2 C11 C16 -72.7(3) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
N2 C11 C12 C13 178.4(2) . . . . ?
C16 C11 C12 C17 179.5(2) . . . . ?
N2 C11 C12 C17 -1.9(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C17 C12 C13 C14 -179.6(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C14 C15 C16 C20 -178.2(3) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
N2 C11 C16 C15 -178.4(2) . . . . ?
C12 C11 C16 C20 178.4(2) . . . . ?
N2 C11 C16 C20 -0.2(4) . . . . ?
C13 C12 C17 C19 -23.8(4) . . . . ?
C11 C12 C17 C19 156.5(2) . . . . ?
C13 C12 C17 C18 101.3(3) . . . . ?
C11 C12 C17 C18 -78.3(3) . . . . ?
C15 C16 C20 C22 -31.5(4) . . . . ?
C11 C16 C20 C22 150.3(3) . . . . ?
C15 C16 C20 C21 94.3(3) . . . . ?
C11 C16 C20 C21 -83.9(3) . . . . ?
C1 N3 C31 C32 -85.5(3) . . . . ?
C3 N3 C31 C32 107.0(3) . . . . ?
C1 N3 C31 C36 93.1(3) . . . . ?
C3 N3 C31 C36 -74.4(3) . . . . ?
C36 C31 C32 C33 -2.4(4) . . . . ?
N3 C31 C32 C33 176.1(2) . . . . ?
C36 C31 C32 C37 176.4(2) . . . . ?
N3 C31 C32 C37 -5.1(3) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C37 C32 C33 C34 -177.5(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.9(4) . . . . ?
C34 C35 C36 C40 179.2(2) . . . . ?
C32 C31 C36 C35 2.2(4) . . . . ?
N3 C31 C36 C35 -176.3(2) . . . . ?
C32 C31 C36 C40 -177.9(2) . . . . ?
N3 C31 C36 C40 3.6(3) . . . . ?
C31 C32 C37 C38 -126.0(3) . . . . ?
C33 C32 C37 C38 52.8(3) . . . . ?
C31 C32 C37 C39 110.4(3) . . . . ?
C33 C32 C37 C39 -70.8(3) . . . . ?
C35 C36 C40 C41 -49.3(3) . . . . ?
C31 C36 C40 C41 130.8(3) . . . . ?
C35 C36 C40 C42 75.0(3) . . . . ?
C31 C36 C40 C42 -104.8(3) . . . . ?
C1S N1S C3S C4S -20.8(3) . . . . ?
C2S N1S C3S C4S 103.0(3) . . . . ?
Gd N1S C3S C4S -126.7(2) . . . . ?
C1S N1S C3S C8S 156.9(2) . . . . ?
C2S N1S C3S C8S -79.2(3) . . . . ?
Gd N1S C3S C8S 51.0(2) . . . . ?
C1S N1S C3S Gd 105.9(2) . . . . ?
C2S N1S C3S Gd -130.3(2) . . . . ?
C8S C3S C4S C5S -2.3(4) . . . . ?
N1S C3S C4S C5S 175.4(2) . . . . ?
Gd C3S C4S C5S 96.0(3) . . . . ?
C3S C4S C5S C6S 0.1(4) . . . . ?
C4S C5S C6S C7S 1.5(5) . . . . ?
C5S C6S C7S C8S -1.0(5) . . . . ?
C6S C7S C8S C3S -1.1(4) . . . . ?
C6S C7S C8S C9S -173.7(3) . . . . ?
C6S C7S C8S Gd -96.8(3) . . . . ?
C4S C3S C8S C7S 2.7(4) . . . . ?
N1S C3S C8S C7S -175.1(2) . . . . ?
Gd C3S C8S C7S -129.9(2) . . . . ?
C4S C3S C8S C9S 175.3(2) . . . . ?
N1S C3S C8S C9S -2.5(4) . . . . ?
Gd C3S C8S C9S 42.6(2) . . . . ?
C4S C3S C8S Gd 132.6(2) . . . . ?
N1S C3S C8S Gd -45.13(19) . . . . ?
C7S C8S C9S Gd 122.4(2) . . . . ?
C3S C8S C9S Gd -49.6(3) . . . . ?
C11S N2S C13S C14S -96.5(3) . . . . ?
C12S N2S C13S C14S 27.7(3) . . . . ?
Gd N2S C13S C14S 136.6(2) . . . . ?
C11S N2S C13S C18S 84.1(3) . . . . ?
C12S N2S C13S C18S -151.7(2) . . . . ?
Gd N2S C13S C18S -42.8(2) . . . . ?
C18S C13S C14S C15S 2.4(4) . . . . ?
N2S C13S C14S C15S -177.0(3) . . . . ?
C13S C14S C15S C16S 1.3(4) . . . . ?
C14S C15S C16S C17S -2.4(5) . . . . ?
C15S C16S C17S C18S -0.3(5) . . . . ?
C16S C17S C18S C13S 3.7(4) . . . . ?
C16S C17S C18S C19S 178.7(3) . . . . ?
C16S C17S C18S Gd 106.3(3) . . . . ?
C14S C13S C18S C17S -4.7(4) . . . . ?
N2S C13S C18S C17S 174.7(2) . . . . ?
C14S C13S C18S C19S -179.7(3) . . . . ?
N2S C13S C18S C19S -0.3(4) . . . . ?
C14S C13S C18S Gd -144.3(3) . . . . ?
N2S C13S C18S Gd 35.1(2) . . . . ?
C17S C18S C19S Gd -130.9(2) . . . . ?
C13S C18S C19S Gd 43.8(3) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, Hexane'
####################################################################### 
# 
# 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_dop022
_database_code_depnum_ccdc_archive 'CCDC 2219245'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H64 N5 Y'
_chemical_formula_sum            'C47 H64 N5 Y'
_chemical_formula_weight         787.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   10.8628(7)
_cell_length_b                   11.7806(7)
_cell_length_c                   18.3075(10)
_cell_angle_alpha                86.193(2)
_cell_angle_beta                 83.654(2)
_cell_angle_gamma                71.048(2)
_cell_volume                     2201.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.177
_exptl_absorpt_coefficient_mu    1.361
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_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 D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58589
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8092
_reflns_number_gt                7224
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0292P)²+1.2728P] 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         8092
_refine_ls_number_parameters     503
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_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
Y Y 0.80114(2) 0.47300(2) 0.25377(2) 0.02327(6) Uani 1 1 d . . . . .
N1 N 0.70405(15) 0.65930(14) 0.25188(8) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.62714(15) 0.85470(13) 0.19232(8) 0.0229(3) Uani 1 1 d . . . . .
N3 N 0.59104(15) 0.84553(13) 0.31193(8) 0.0231(3) Uani 1 1 d . . . . .
N4 N 0.92821(19) 0.42589(16) 0.36538(10) 0.0404(5) Uani 1 1 d . . . . .
N5 N 0.77018(17) 0.37855(15) 0.14171(9) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.64813(17) 0.77242(16) 0.25196(9) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.53700(19) 0.96639(16) 0.28889(10) 0.0252(4) Uani 1 1 d . . . . .
C3 C 0.55894(19) 0.97210(16) 0.21545(10) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.4680(2) 1.06280(18) 0.34177(11) 0.0349(5) Uani 1 1 d . . . . .
H4A H 0.424309 1.136900 0.314579 0.052 Uiso 1 1 calc R U . . .
H4B H 0.531438 1.076913 0.371143 0.052 Uiso 1 1 calc R U . . .
H4C H 0.402812 1.037962 0.374341 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5248(2) 1.07684(18) 0.16283(11) 0.0353(5) Uani 1 1 d . . . . .
H5A H 0.475736 1.149508 0.189679 0.053 Uiso 1 1 calc R U . . .
H5B H 0.471195 1.063290 0.126767 0.053 Uiso 1 1 calc R U . . .
H5C H 0.605130 1.086725 0.137368 0.053 Uiso 1 1 calc R U . . .
C11 C 0.61032(19) 0.80269(16) 0.38617(10) 0.0247(4) Uani 1 1 d . . . . .
C12 C 0.7039(2) 0.83045(19) 0.42164(11) 0.0327(5) Uani 1 1 d . . . . .
C13 C 0.7223(2) 0.7863(2) 0.49370(12) 0.0433(6) Uani 1 1 d . . . . .
H13 H 0.786048 0.802704 0.519039 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6490(3) 0.7194(2) 0.52822(11) 0.0446(6) Uani 1 1 d . . . . .
H14 H 0.662513 0.690082 0.577287 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5565(2) 0.69427(19) 0.49277(11) 0.0396(5) Uani 1 1 d . . . . .
H15 H 0.506068 0.648679 0.517892 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5352(2) 0.73464(18) 0.42031(10) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.7853(2) 0.9049(2) 0.38402(13) 0.0415(5) Uani 1 1 d . . . . .
H17 H 0.741301 0.946042 0.339835 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7907(3) 1.0028(3) 0.43313(17) 0.0651(8) Uani 1 1 d . . . . .
H18A H 0.701816 1.048406 0.452639 0.098 Uiso 1 1 calc R U . . .
H18B H 0.830762 1.056933 0.404291 0.098 Uiso 1 1 calc R U . . .
H18C H 0.842881 0.965753 0.473954 0.098 Uiso 1 1 calc R U . . .
C19 C 0.9221(3) 0.8256(3) 0.35671(17) 0.0589(7) Uani 1 1 d . . . . .
H19A H 0.915384 0.765628 0.324067 0.088 Uiso 1 1 calc R U . . .
H19B H 0.968775 0.784829 0.398798 0.088 Uiso 1 1 calc R U . . .
H19C H 0.969976 0.875307 0.329741 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4328(2) 0.7084(2) 0.38050(13) 0.0395(5) Uani 1 1 d D . . . .
H20X H 0.467641 0.706414 0.327541 0.047 Uiso 0.43(5) 1 calc R U P A 1
H20Y H 0.450376 0.720392 0.326242 0.047 Uiso 0.57(5) 1 calc R U P A 2
C21X C 0.3034(18) 0.811(2) 0.3832(18) 0.063(4) Uani 0.43(5) 1 d D . P A 1
H21A H 0.317190 0.882760 0.358683 0.094 Uiso 0.43(5) 1 calc R U P A 1
H21B H 0.269445 0.827713 0.434609 0.094 Uiso 0.43(5) 1 calc R U P A 1
H21C H 0.240291 0.787745 0.358199 0.094 Uiso 0.43(5) 1 calc R U P A 1
C21Y C 0.2978(14) 0.7951(18) 0.4077(19) 0.083(6) Uani 0.57(5) 1 d D . P A 2
H21D H 0.275293 0.774354 0.459097 0.125 Uiso 0.57(5) 1 calc R U P A 2
H21E H 0.231785 0.788291 0.377392 0.125 Uiso 0.57(5) 1 calc R U P A 2
H21F H 0.300443 0.877615 0.404087 0.125 Uiso 0.57(5) 1 calc R U P A 2
C22 C 0.4225(3) 0.5844(2) 0.39764(17) 0.0566(7) Uani 1 1 d . . . . .
H22A H 0.508702 0.524189 0.387875 0.085 Uiso 1 1 calc R U . . .
H22B H 0.361100 0.570478 0.366637 0.085 Uiso 1 1 calc R U . . .
H22C H 0.390952 0.578020 0.449523 0.085 Uiso 1 1 calc R U . . .
C31 C 0.65667(19) 0.81824(16) 0.11763(9) 0.0240(4) Uani 1 1 d . . . . .
C32 C 0.7870(2) 0.78650(18) 0.08720(10) 0.0302(4) Uani 1 1 d . . . . .
C33 C 0.8128(2) 0.7486(2) 0.01478(11) 0.0387(5) Uani 1 1 d . . . . .
H33 H 0.900008 0.726160 -0.007702 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7140(3) 0.7431(2) -0.02463(11) 0.0407(6) Uani 1 1 d . . . . .
H34 H 0.733848 0.716815 -0.073766 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5870(2) 0.77537(19) 0.00659(11) 0.0363(5) Uani 1 1 d . . . . .
H35 H 0.520044 0.770965 -0.021291 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5549(2) 0.81444(17) 0.07849(10) 0.0282(4) Uani 1 1 d . . . . .
C37 C 0.8940(2) 0.7942(2) 0.13111(13) 0.0427(6) Uani 1 1 d . . . . .
H37 H 0.869365 0.774691 0.183557 0.051 Uiso 1 1 calc R U . . .
C38 C 1.0276(2) 0.7047(3) 0.10946(16) 0.0569(7) Uani 1 1 d . . . . .
H38A H 1.019561 0.624593 0.107003 0.085 Uiso 1 1 calc R U . . .
H38B H 1.087317 0.703223 0.146152 0.085 Uiso 1 1 calc R U . . .
H38C H 1.061936 0.728646 0.061248 0.085 Uiso 1 1 calc R U . . .
C39 C 0.9015(3) 0.9203(3) 0.1285(2) 0.0888(12) Uani 1 1 d . . . . .
H39A H 0.816797 0.975851 0.147169 0.133 Uiso 1 1 calc R U . . .
H39B H 0.923657 0.943717 0.077684 0.133 Uiso 1 1 calc R U . . .
H39C H 0.968965 0.923164 0.159130 0.133 Uiso 1 1 calc R U . . .
C40 C 0.4151(2) 0.84633(19) 0.11384(12) 0.0344(5) Uani 1 1 d . . . . .
H40A H 0.405716 0.903186 0.153854 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3881(3) 0.7352(2) 0.14943(17) 0.0575(7) Uani 1 1 d . . . . .
H41A H 0.454515 0.695562 0.183097 0.086 Uiso 1 1 calc R U . . .
H41B H 0.390881 0.679762 0.111223 0.086 Uiso 1 1 calc R U . . .
H41C H 0.301384 0.758899 0.176884 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3135(3) 0.9094(3) 0.06035(16) 0.0603(7) Uani 1 1 d . . . . .
H42A H 0.335473 0.977665 0.035684 0.090 Uiso 1 1 calc R U . . .
H42B H 0.226777 0.938182 0.087505 0.090 Uiso 1 1 calc R U . . .
H42C H 0.313021 0.852789 0.023580 0.090 Uiso 1 1 calc R U . . .
C51 C 1.0124(3) 0.4933(2) 0.38538(17) 0.0652(8) Uani 1 1 d . . . . .
H51A H 1.060458 0.451813 0.426856 0.098 Uiso 1 1 calc R U . . .
H51B H 0.958050 0.574431 0.399356 0.098 Uiso 1 1 calc R U . . .
H51C H 1.074547 0.498293 0.343182 0.098 Uiso 1 1 calc R U . . .
C52 C 0.8343(3) 0.4207(3) 0.42948(13) 0.0553(7) Uani 1 1 d . . . . .
H52A H 0.882118 0.385504 0.472187 0.083 Uiso 1 1 calc R U . . .
H52B H 0.782107 0.371142 0.418289 0.083 Uiso 1 1 calc R U . . .
H52C H 0.776331 0.502058 0.440413 0.083 Uiso 1 1 calc R U . . .
C53 C 1.0062(2) 0.30945(19) 0.33624(12) 0.0335(5) Uani 1 1 d . . . . .
C54 C 1.06218(19) 0.3092(2) 0.26241(13) 0.0357(5) Uani 1 1 d . . . . .
C55 C 1.1304(2) 0.1948(2) 0.23432(14) 0.0458(6) Uani 1 1 d . . . . .
H55 H 1.169977 0.189783 0.185180 0.055 Uiso 1 1 calc R U . . .
C56 C 1.1420(2) 0.0905(2) 0.27500(15) 0.0504(6) Uani 1 1 d . . . . .
H56 H 1.188401 0.015288 0.253711 0.061 Uiso 1 1 calc R U . . .
C57 C 1.0867(2) 0.0941(2) 0.34674(15) 0.0464(6) Uani 1 1 d . . . . .
H57 H 1.094735 0.021828 0.374936 0.056 Uiso 1 1 calc R U . . .
C58 C 1.0197(2) 0.2035(2) 0.37706(13) 0.0393(5) Uani 1 1 d . . . . .
H58 H 0.982193 0.206357 0.426582 0.047 Uiso 1 1 calc R U . . .
C59 C 1.0356(2) 0.4187(2) 0.21577(13) 0.0413(5) Uani 1 1 d . . . . .
H59A H 1.057801 0.402955 0.162685 0.050 Uiso 1 1 calc R U . . .
H59B H 1.075957 0.476699 0.230708 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8529(2) 0.2546(2) 0.12463(13) 0.0405(5) Uani 1 1 d . . . . .
H61A H 0.830881 0.232285 0.078309 0.061 Uiso 1 1 calc R U . . .
H61B H 0.837412 0.199383 0.164329 0.061 Uiso 1 1 calc R U . . .
H61C H 0.945119 0.249888 0.119940 0.061 Uiso 1 1 calc R U . . .
C62 C 0.7896(3) 0.4611(2) 0.08037(12) 0.0460(6) Uani 1 1 d . . . . .
H62A H 0.772662 0.433440 0.034331 0.069 Uiso 1 1 calc R U . . .
H62B H 0.879811 0.462483 0.076526 0.069 Uiso 1 1 calc R U . . .
H62C H 0.729186 0.542138 0.089622 0.069 Uiso 1 1 calc R U . . .
C63 C 0.6340(2) 0.38520(17) 0.16119(11) 0.0306(4) Uani 1 1 d . . . . .
C64 C 0.6003(2) 0.35546(18) 0.23488(12) 0.0320(5) Uani 1 1 d . . . . .
C65 C 0.4659(2) 0.3727(2) 0.25340(16) 0.0488(6) Uani 1 1 d . . . . .
H65 H 0.436627 0.357597 0.302798 0.059 Uiso 1 1 calc R U . . .
C66 C 0.3756(2) 0.4108(2) 0.2022(2) 0.0635(9) Uani 1 1 d . . . . .
H66 H 0.286116 0.421235 0.216982 0.076 Uiso 1 1 calc R U . . .
C67 C 0.4133(3) 0.4337(2) 0.1308(2) 0.0633(8) Uani 1 1 d . . . . .
H67 H 0.350807 0.458171 0.095652 0.076 Uiso 1 1 calc R U . . .
C68 C 0.5423(3) 0.4210(2) 0.11011(15) 0.0472(6) Uani 1 1 d . . . . .
H68 H 0.569048 0.436878 0.060383 0.057 Uiso 1 1 calc R U . . .
C69 C 0.6951(2) 0.3200(2) 0.28982(11) 0.0351(5) Uani 1 1 d . . . . .
H69A H 0.756030 0.237254 0.283401 0.042 Uiso 1 1 calc R U . . .
H69B H 0.652710 0.328844 0.340775 0.042 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
Y N1 2.1035(15) . ?
Y C59 2.447(2) . ?
Y C69 2.457(2) . ?
Y N5 2.5018(17) . ?
Y N4 2.5227(18) . ?
Y C54 2.880(2) . ?
Y C53 2.919(2) . ?
Y C64 2.999(2) . ?
N1 C1 1.272(2) . ?
N2 C1 1.398(2) . ?
N2 C3 1.409(2) . ?
N2 C31 1.431(2) . ?
N3 C1 1.400(2) . ?
N3 C2 1.408(2) . ?
N3 C11 1.432(2) . ?
N4 C53 1.458(3) . ?
N4 C51 1.478(3) . ?
N4 C52 1.479(3) . ?
N5 C63 1.460(3) . ?
N5 C61 1.478(3) . ?
N5 C62 1.479(3) . ?
C2 C3 1.340(3) . ?
C2 C4 1.490(3) . ?
C3 C5 1.487(3) . ?
C11 C16 1.395(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.522(3) . ?
C13 C14 1.373(4) . ?
C14 C15 1.372(4) . ?
C15 C16 1.397(3) . ?
C16 C20 1.515(3) . ?
C17 C19 1.526(4) . ?
C17 C18 1.528(3) . ?
C20 C22 1.511(3) . ?
C20 C21X 1.525(12) . ?
C20 C21Y 1.541(10) . ?
C31 C36 1.396(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.514(3) . ?
C33 C34 1.378(3) . ?
C34 C35 1.374(3) . ?
C35 C36 1.393(3) . ?
C36 C40 1.520(3) . ?
C37 C39 1.512(4) . ?
C37 C38 1.519(3) . ?
C40 C41 1.522(3) . ?
C40 C42 1.530(3) . ?
C53 C58 1.386(3) . ?
C53 C54 1.419(3) . ?
C54 C55 1.411(3) . ?
C54 C59 1.463(3) . ?
C55 C56 1.371(3) . ?
C56 C57 1.380(4) . ?
C57 C58 1.376(3) . ?
C63 C68 1.388(3) . ?
C63 C64 1.410(3) . ?
C64 C65 1.412(3) . ?
C64 C69 1.464(3) . ?
C65 C66 1.378(4) . ?
C66 C67 1.363(4) . ?
C67 C68 1.373(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
N1 Y C59 113.60(7) . . ?
N1 Y C69 124.68(7) . . ?
C59 Y C69 121.72(8) . . ?
N1 Y N5 111.52(6) . . ?
C59 Y N5 89.82(7) . . ?
C69 Y N5 70.16(6) . . ?
N1 Y N4 106.59(6) . . ?
C59 Y N4 70.00(7) . . ?
C69 Y N4 92.49(7) . . ?
N5 Y N4 141.53(6) . . ?
N1 Y C54 138.69(6) . . ?
C59 Y C54 30.53(7) . . ?
C69 Y C54 94.36(7) . . ?
N5 Y C54 92.73(6) . . ?
N4 Y C54 53.42(6) . . ?
N1 Y C53 135.00(6) . . ?
C59 Y C53 55.19(7) . . ?
C69 Y C53 81.77(7) . . ?
N5 Y C53 111.76(6) . . ?
N4 Y C53 29.97(6) . . ?
C54 Y C53 28.32(6) . . ?
N1 Y C64 106.63(6) . . ?
C59 Y C64 132.67(7) . . ?
C69 Y C64 29.01(7) . . ?
N5 Y C64 51.73(5) . . ?
N4 Y C64 121.02(6) . . ?
C54 Y C64 114.61(6) . . ?
C53 Y C64 109.31(6) . . ?
C1 N1 Y 178.12(14) . . ?
C1 N2 C3 111.36(14) . . ?
C1 N2 C31 122.50(15) . . ?
C3 N2 C31 125.61(15) . . ?
C1 N3 C2 111.23(14) . . ?
C1 N3 C11 121.97(15) . . ?
C2 N3 C11 125.74(15) . . ?
C53 N4 C51 111.21(19) . . ?
C53 N4 C52 114.77(19) . . ?
C51 N4 C52 108.6(2) . . ?
C53 N4 Y 90.25(11) . . ?
C51 N4 Y 124.60(16) . . ?
C52 N4 Y 106.77(14) . . ?
C63 N5 C61 111.18(16) . . ?
C63 N5 C62 114.30(17) . . ?
C61 N5 C62 109.41(17) . . ?
C63 N5 Y 97.70(11) . . ?
C61 N5 Y 119.65(13) . . ?
C62 N5 Y 104.27(13) . . ?
N1 C1 N2 128.83(16) . . ?
N1 C1 N3 128.60(16) . . ?
N2 C1 N3 102.57(14) . . ?
C3 C2 N3 107.50(16) . . ?
C3 C2 C4 130.31(18) . . ?
N3 C2 C4 122.18(16) . . ?
C2 C3 N2 107.33(16) . . ?
C2 C3 C5 130.42(18) . . ?
N2 C3 C5 122.24(16) . . ?
C16 C11 C12 122.50(18) . . ?
C16 C11 N3 118.76(17) . . ?
C12 C11 N3 118.74(17) . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 C17 120.1(2) . . ?
C11 C12 C17 122.14(18) . . ?
C14 C13 C12 120.6(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 121.1(2) . . ?
C11 C16 C15 117.3(2) . . ?
C11 C16 C20 120.94(17) . . ?
C15 C16 C20 121.78(19) . . ?
C12 C17 C19 111.3(2) . . ?
C12 C17 C18 112.1(2) . . ?
C19 C17 C18 111.4(2) . . ?
C22 C20 C16 113.7(2) . . ?
C22 C20 C21X 115.6(12) . . ?
C16 C20 C21X 113.1(13) . . ?
C22 C20 C21Y 104.8(10) . . ?
C16 C20 C21Y 108.2(10) . . ?
C36 C31 C32 122.81(17) . . ?
C36 C31 N2 118.72(17) . . ?
C32 C31 N2 118.47(17) . . ?
C33 C32 C31 117.0(2) . . ?
C33 C32 C37 121.92(19) . . ?
C31 C32 C37 121.11(18) . . ?
C34 C33 C32 121.2(2) . . ?
C35 C34 C33 120.52(19) . . ?
C34 C35 C36 121.0(2) . . ?
C35 C36 C31 117.48(19) . . ?
C35 C36 C40 121.03(19) . . ?
C31 C36 C40 121.44(17) . . ?
C39 C37 C32 111.4(2) . . ?
C39 C37 C38 110.5(2) . . ?
C32 C37 C38 114.0(2) . . ?
C36 C40 C41 110.63(18) . . ?
C36 C40 C42 113.14(19) . . ?
C41 C40 C42 110.6(2) . . ?
C58 C53 C54 121.4(2) . . ?
C58 C53 N4 121.9(2) . . ?
C54 C53 N4 116.68(19) . . ?
C58 C53 Y 134.85(15) . . ?
C54 C53 Y 74.29(11) . . ?
N4 C53 Y 59.78(10) . . ?
C55 C54 C53 115.4(2) . . ?
C55 C54 C59 122.1(2) . . ?
C53 C54 C59 122.0(2) . . ?
C55 C54 Y 133.94(16) . . ?
C53 C54 Y 77.38(11) . . ?
C59 C54 Y 58.17(11) . . ?
C56 C55 C54 122.7(2) . . ?
C55 C56 C57 120.3(2) . . ?
C58 C57 C56 119.4(2) . . ?
C57 C58 C53 120.8(2) . . ?
C54 C59 Y 91.30(13) . . ?
C68 C63 C64 121.8(2) . . ?
C68 C63 N5 121.7(2) . . ?
C64 C63 N5 116.50(18) . . ?
C63 C64 C65 115.0(2) . . ?
C63 C64 C69 122.54(18) . . ?
C65 C64 C69 122.2(2) . . ?
C63 C64 Y 79.03(11) . . ?
C65 C64 Y 139.85(15) . . ?
C69 C64 Y 54.48(10) . . ?
C66 C65 C64 122.3(3) . . ?
C67 C66 C65 120.8(2) . . ?
C66 C67 C68 119.4(3) . . ?
C67 C68 C63 120.6(3) . . ?
C64 C69 Y 96.51(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 178.79(19) . . . . ?
C31 N2 C1 N1 6.7(3) . . . . ?
C3 N2 C1 N3 -0.67(19) . . . . ?
C31 N2 C1 N3 -172.78(16) . . . . ?
C2 N3 C1 N1 -178.88(19) . . . . ?
C11 N3 C1 N1 12.3(3) . . . . ?
C2 N3 C1 N2 0.6(2) . . . . ?
C11 N3 C1 N2 -168.28(16) . . . . ?
C1 N3 C2 C3 -0.3(2) . . . . ?
C11 N3 C2 C3 168.05(18) . . . . ?
C1 N3 C2 C4 178.84(18) . . . . ?
C11 N3 C2 C4 -12.8(3) . . . . ?
N3 C2 C3 N2 -0.1(2) . . . . ?
C4 C2 C3 N2 -179.2(2) . . . . ?
N3 C2 C3 C5 -179.1(2) . . . . ?
C4 C2 C3 C5 1.9(4) . . . . ?
C1 N2 C3 C2 0.5(2) . . . . ?
C31 N2 C3 C2 172.33(18) . . . . ?
C1 N2 C3 C5 179.58(18) . . . . ?
C31 N2 C3 C5 -8.6(3) . . . . ?
C1 N3 C11 C16 -81.0(2) . . . . ?
C2 N3 C11 C16 111.8(2) . . . . ?
C1 N3 C11 C12 98.9(2) . . . . ?
C2 N3 C11 C12 -68.3(3) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
N3 C11 C12 C13 -179.13(18) . . . . ?
C16 C11 C12 C17 -179.89(19) . . . . ?
N3 C11 C12 C17 0.2(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C17 C12 C13 C14 179.8(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
N3 C11 C16 C15 180.00(17) . . . . ?
C12 C11 C16 C20 178.81(19) . . . . ?
N3 C11 C16 C20 -1.3(3) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C14 C15 C16 C20 -179.6(2) . . . . ?
C13 C12 C17 C19 78.5(3) . . . . ?
C11 C12 C17 C19 -100.8(2) . . . . ?
C13 C12 C17 C18 -47.1(3) . . . . ?
C11 C12 C17 C18 133.6(2) . . . . ?
C11 C16 C20 C22 143.2(2) . . . . ?
C15 C16 C20 C22 -38.1(3) . . . . ?
C11 C16 C20 C21X -82.3(12) . . . . ?
C15 C16 C20 C21X 96.4(12) . . . . ?
C11 C16 C20 C21Y -100.8(13) . . . . ?
C15 C16 C20 C21Y 77.9(13) . . . . ?
C1 N2 C31 C36 100.0(2) . . . . ?
C3 N2 C31 C36 -70.9(2) . . . . ?
C1 N2 C31 C32 -79.2(2) . . . . ?
C3 N2 C31 C32 109.8(2) . . . . ?
C36 C31 C32 C33 -0.7(3) . . . . ?
N2 C31 C32 C33 178.49(17) . . . . ?
C36 C31 C32 C37 178.83(19) . . . . ?
N2 C31 C32 C37 -1.9(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C37 C32 C33 C34 -179.4(2) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C34 C35 C36 C40 -178.03(19) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
N2 C31 C36 C35 -178.22(16) . . . . ?
C32 C31 C36 C40 178.36(18) . . . . ?
N2 C31 C36 C40 -0.9(3) . . . . ?
C33 C32 C37 C39 96.6(3) . . . . ?
C31 C32 C37 C39 -83.0(3) . . . . ?
C33 C32 C37 C38 -29.3(3) . . . . ?
C31 C32 C37 C38 151.1(2) . . . . ?
C35 C36 C40 C41 87.1(2) . . . . ?
C31 C36 C40 C41 -90.1(2) . . . . ?
C35 C36 C40 C42 -37.6(3) . . . . ?
C31 C36 C40 C42 145.2(2) . . . . ?
C51 N4 C53 C58 105.6(2) . . . . ?
C52 N4 C53 C58 -18.1(3) . . . . ?
Y N4 C53 C58 -126.79(18) . . . . ?
C51 N4 C53 C54 -77.7(2) . . . . ?
C52 N4 C53 C54 158.61(19) . . . . ?
Y N4 C53 C54 49.96(18) . . . . ?
C51 N4 C53 Y -127.6(2) . . . . ?
C52 N4 C53 Y 108.65(18) . . . . ?
C58 C53 C54 C55 0.4(3) . . . . ?
N4 C53 C54 C55 -176.33(19) . . . . ?
Y C53 C54 C55 -132.91(19) . . . . ?
C58 C53 C54 C59 172.4(2) . . . . ?
N4 C53 C54 C59 -4.4(3) . . . . ?
Y C53 C54 C59 39.02(18) . . . . ?
C58 C53 C54 Y 133.4(2) . . . . ?
N4 C53 C54 Y -43.41(16) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C59 C54 C55 C56 -171.7(2) . . . . ?
Y C54 C55 C56 -96.8(3) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
C56 C57 C58 C53 0.6(3) . . . . ?
C54 C53 C58 C57 -0.9(3) . . . . ?
N4 C53 C58 C57 175.7(2) . . . . ?
Y C53 C58 C57 98.3(3) . . . . ?
C55 C54 C59 Y 125.08(19) . . . . ?
C53 C54 C59 Y -46.3(2) . . . . ?
C61 N5 C63 C68 -97.4(2) . . . . ?
C62 N5 C63 C68 27.1(3) . . . . ?
Y N5 C63 C68 136.57(18) . . . . ?
C61 N5 C63 C64 83.7(2) . . . . ?
C62 N5 C63 C64 -151.84(18) . . . . ?
Y N5 C63 C64 -42.32(18) . . . . ?
C68 C63 C64 C65 -4.1(3) . . . . ?
N5 C63 C64 C65 174.79(17) . . . . ?
C68 C63 C64 C69 -178.7(2) . . . . ?
N5 C63 C64 C69 0.2(3) . . . . ?
C68 C63 C64 Y -144.35(19) . . . . ?
N5 C63 C64 Y 34.54(15) . . . . ?
C63 C64 C65 C66 2.7(3) . . . . ?
C69 C64 C65 C66 177.3(2) . . . . ?
Y C64 C65 C66 105.9(3) . . . . ?
C64 C65 C66 C67 -0.1(4) . . . . ?
C65 C66 C67 C68 -1.4(4) . . . . ?
C66 C67 C68 C63 0.0(4) . . . . ?
C64 C63 C68 C67 2.9(3) . . . . ?
N5 C63 C68 C67 -176.0(2) . . . . ?
C63 C64 C69 Y 42.9(2) . . . . ?
C65 C64 C69 Y -131.32(18) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_compound_source        Hexane
####################################################################### 
# 
# 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_dop010
_database_code_depnum_ccdc_archive 'CCDC 2219242'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H64 N5 Sc'
_chemical_formula_sum            'C47 H64 N5 Sc'
_chemical_formula_weight         743.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   19.891(2)
_cell_length_b                   11.6240(12)
_cell_length_c                   20.148(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.715(2)
_cell_angle_gamma                90
_cell_volume                     4297.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      25.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.659
_exptl_crystal_size_mid          0.611
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_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 D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69494
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         25.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             7765
_reflns_number_gt                6979
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+19.1522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7765
_refine_ls_number_parameters     498
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_restrained_S_all      1.419
_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 0.24325(5) 0.39017(7) 0.23124(5) 0.0158(2) Uani 1 1 d . . . . .
N1 N 0.2492(2) 0.2335(3) 0.2685(2) 0.0184(8) Uani 1 1 d . . . . .
N2 N 0.3119(2) 0.0664(3) 0.3337(2) 0.0161(8) Uani 1 1 d . . . . .
N3 N 0.1935(2) 0.0564(3) 0.2822(2) 0.0170(8) Uani 1 1 d . . . . .
N4 N 0.3495(2) 0.5002(4) 0.2977(2) 0.0250(10) Uani 1 1 d . . . . .
N5 N 0.1329(2) 0.4119(4) 0.1271(2) 0.0287(10) Uani 1 1 d . . . . .
C1 C 0.2514(2) 0.1313(4) 0.2916(2) 0.0146(9) Uani 1 1 d . . . . .
C2 C 0.2910(3) -0.0430(4) 0.3488(3) 0.0177(10) Uani 1 1 d . . . . .
C3 C 0.2182(3) -0.0488(4) 0.3177(3) 0.0184(10) Uani 1 1 d . . . . .
C4 C 0.3449(3) -0.1297(4) 0.3934(3) 0.0261(11) Uani 1 1 d . . . . .
H4A H 0.319800 -0.202242 0.393406 0.039 Uiso 1 1 calc R U . . .
H4B H 0.368327 -0.101191 0.442842 0.039 Uiso 1 1 calc R U . . .
H4C H 0.381911 -0.142471 0.373263 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1668(3) -0.1418(4) 0.3178(3) 0.0267(12) Uani 1 1 d . . . . .
H5A H 0.194443 -0.208022 0.344856 0.040 Uiso 1 1 calc R U . . .
H5B H 0.137790 -0.165076 0.268184 0.040 Uiso 1 1 calc R U . . .
H5C H 0.134382 -0.113484 0.340460 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3853(2) 0.1052(4) 0.3539(3) 0.0182(10) Uani 1 1 d . . . . .
C12 C 0.4227(2) 0.1463(4) 0.4243(2) 0.0175(10) Uani 1 1 d . . . . .
C13 C 0.4939(3) 0.1850(4) 0.4419(3) 0.0238(11) Uani 1 1 d . . . . .
H13A H 0.520464 0.214033 0.488862 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5267(3) 0.1820(5) 0.3928(3) 0.0275(12) Uani 1 1 d . . . . .
H14A H 0.575194 0.208966 0.406034 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4888(3) 0.1398(5) 0.3243(3) 0.0275(12) Uani 1 1 d . . . . .
H15A H 0.511834 0.137851 0.290860 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4175(3) 0.1002(4) 0.3033(3) 0.0226(11) Uani 1 1 d . . . . .
C17 C 0.3864(3) 0.1510(4) 0.4785(3) 0.0225(11) Uani 1 1 d . . . . .
H17A H 0.353099 0.083103 0.468918 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4404(3) 0.1420(5) 0.5561(3) 0.0365(14) Uani 1 1 d . . . . .
H18A H 0.471685 0.074633 0.561410 0.055 Uiso 1 1 calc R U . . .
H18B H 0.413809 0.133947 0.587925 0.055 Uiso 1 1 calc R U . . .
H18C H 0.470523 0.211572 0.569102 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3391(3) 0.2588(5) 0.4674(3) 0.0344(13) Uani 1 1 d . . . . .
H19A H 0.305708 0.263914 0.416786 0.052 Uiso 1 1 calc R U . . .
H19B H 0.370433 0.327119 0.480253 0.052 Uiso 1 1 calc R U . . .
H19C H 0.311005 0.254495 0.497901 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3765(3) 0.0520(5) 0.2281(3) 0.0340(13) Uani 1 1 d . . . . .
H20A H 0.323146 0.058138 0.217534 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3942(5) -0.0746(6) 0.2251(4) 0.072(3) Uani 1 1 d . . . . .
H21A H 0.379563 -0.117943 0.259006 0.108 Uiso 1 1 calc R U . . .
H21B H 0.446716 -0.083585 0.237958 0.108 Uiso 1 1 calc R U . . .
H21C H 0.367736 -0.103781 0.176228 0.108 Uiso 1 1 calc R U . . .
C22 C 0.3913(4) 0.1184(6) 0.1700(3) 0.0462(16) Uani 1 1 d . . . . .
H22A H 0.384024 0.200752 0.175145 0.069 Uiso 1 1 calc R U . . .
H22B H 0.357841 0.092219 0.122506 0.069 Uiso 1 1 calc R U . . .
H22C H 0.441699 0.104820 0.175065 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1194(2) 0.0843(4) 0.2397(3) 0.0179(10) Uani 1 1 d . . . . .
C32 C 0.0825(3) 0.1586(4) 0.2690(3) 0.0251(11) Uani 1 1 d . . . . .
C33 C 0.0103(3) 0.1836(5) 0.2280(4) 0.0392(15) Uani 1 1 d . . . . .
H33A H -0.015710 0.234472 0.246411 0.047 Uiso 1 1 calc R U . . .
C34 C -0.0238(3) 0.1364(6) 0.1620(4) 0.0461(18) Uani 1 1 d . . . . .
H34A H -0.073493 0.154572 0.134967 0.055 Uiso 1 1 calc R U . . .
C35 C 0.0118(3) 0.0632(6) 0.1333(3) 0.0456(18) Uani 1 1 d . . . . .
H35A H -0.013473 0.031273 0.086801 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0855(3) 0.0347(5) 0.1721(3) 0.0310(12) Uani 1 1 d . . . . .
C37 C 0.1200(3) 0.2072(5) 0.3445(3) 0.0381(14) Uani 1 1 d D . . . .
H37X H 0.170204 0.224094 0.346949 0.046 Uiso 0.26(4) 1 calc R U P A 1
H37Y H 0.173738 0.197304 0.358933 0.046 Uiso 0.74(4) 1 calc R U P A 2
C38X C 0.135(4) 0.137(3) 0.4112(14) 0.062(3) Uani 0.26(4) 1 d D . P A 1
H38A H 0.157178 0.185978 0.453680 0.094 Uiso 0.26(4) 1 calc R U P A 1
H38B H 0.167698 0.073679 0.412751 0.094 Uiso 0.26(4) 1 calc R U P A 1
H38C H 0.088689 0.105934 0.410657 0.094 Uiso 0.26(4) 1 calc R U P A 1
C39X C 0.085(3) 0.327(2) 0.334(2) 0.062(3) Uani 0.26(4) 1 d D . P A 1
H39A H 0.092011 0.366214 0.294323 0.094 Uiso 0.26(4) 1 calc R U P A 1
H39B H 0.108616 0.372021 0.378557 0.094 Uiso 0.26(4) 1 calc R U P A 1
H39C H 0.033116 0.319635 0.323929 0.094 Uiso 0.26(4) 1 calc R U P A 1
C38Y C 0.0968(14) 0.1337(10) 0.3955(9) 0.062(3) Uani 0.74(4) 1 d D . P A 2
H38D H 0.110007 0.053194 0.392558 0.094 Uiso 0.74(4) 1 calc R U P A 2
H38E H 0.043937 0.139692 0.381448 0.094 Uiso 0.74(4) 1 calc R U P A 2
H38F H 0.121620 0.161414 0.444931 0.094 Uiso 0.74(4) 1 calc R U P A 2
C39Y C 0.1063(13) 0.3304(8) 0.3578(9) 0.062(3) Uani 0.74(4) 1 d D . P A 2
H39D H 0.118512 0.380302 0.324882 0.094 Uiso 0.74(4) 1 calc R U P A 2
H39E H 0.136587 0.351002 0.407616 0.094 Uiso 0.74(4) 1 calc R U P A 2
H39F H 0.054751 0.340401 0.349638 0.094 Uiso 0.74(4) 1 calc R U P A 2
C40 C 0.1268(4) -0.0458(5) 0.1417(3) 0.0475(17) Uani 1 1 d D . . . .
H40X H 0.174032 -0.058073 0.183502 0.057 Uiso 0.39(3) 1 calc R U P B 1
H40Y H 0.167384 -0.084182 0.181849 0.057 Uiso 0.61(3) 1 calc R U P B 2
C41X C 0.151(3) 0.003(3) 0.084(2) 0.060(2) Uani 0.39(3) 1 d D . P B 1
H41A H 0.177672 -0.055222 0.069799 0.091 Uiso 0.39(3) 1 calc R U P B 1
H41B H 0.182194 0.070348 0.103829 0.091 Uiso 0.39(3) 1 calc R U P B 1
H41C H 0.107712 0.026984 0.042540 0.091 Uiso 0.39(3) 1 calc R U P B 1
C42X C 0.0977(19) -0.171(2) 0.1203(18) 0.060(2) Uani 0.39(3) 1 d . . P B 1
H42A H 0.077247 -0.199677 0.154228 0.091 Uiso 0.39(3) 1 calc R U P B 1
H42B H 0.137874 -0.220978 0.121577 0.091 Uiso 0.39(3) 1 calc R U P B 1
H42C H 0.059782 -0.170691 0.071568 0.091 Uiso 0.39(3) 1 calc R U P B 1
C41Y C 0.158(2) 0.023(2) 0.0952(13) 0.060(2) Uani 0.61(3) 1 d D . P B 2
H41D H 0.189096 0.084686 0.124068 0.091 Uiso 0.61(3) 1 calc R U P B 2
H41E H 0.117383 0.056997 0.054437 0.091 Uiso 0.61(3) 1 calc R U P B 2
H41F H 0.185984 -0.027819 0.077188 0.091 Uiso 0.61(3) 1 calc R U P B 2
C42Y C 0.0716(11) -0.1376(16) 0.0952(11) 0.060(2) Uani 0.61(3) 1 d D . P B 2
H42D H 0.035164 -0.100361 0.052968 0.091 Uiso 0.61(3) 1 calc R U P B 2
H42E H 0.047336 -0.173831 0.123860 0.091 Uiso 0.61(3) 1 calc R U P B 2
H42F H 0.097671 -0.196263 0.079488 0.091 Uiso 0.61(3) 1 calc R U P B 2
C51 C 0.3571(3) 0.6036(5) 0.2582(3) 0.0357(14) Uani 1 1 d . . . . .
H51A H 0.402823 0.643046 0.286417 0.054 Uiso 1 1 calc R U . . .
H51B H 0.316022 0.655597 0.250523 0.054 Uiso 1 1 calc R U . . .
H51C H 0.357617 0.580532 0.211622 0.054 Uiso 1 1 calc R U . . .
C52 C 0.4126(3) 0.4231(5) 0.3110(3) 0.0325(13) Uani 1 1 d . . . . .
H52A H 0.457855 0.465718 0.336010 0.049 Uiso 1 1 calc R U . . .
H52B H 0.411875 0.394305 0.265020 0.049 Uiso 1 1 calc R U . . .
H52C H 0.409769 0.358091 0.340825 0.049 Uiso 1 1 calc R U . . .
C53 C 0.3399(3) 0.5337(4) 0.3637(3) 0.0228(11) Uani 1 1 d . . . . .
C54 C 0.3979(3) 0.5455(4) 0.4295(3) 0.0298(12) Uani 1 1 d . . . . .
H54A H 0.446491 0.536384 0.432523 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3850(3) 0.5704(5) 0.4906(3) 0.0363(14) Uani 1 1 d . . . . .
H55A H 0.424543 0.579498 0.535653 0.044 Uiso 1 1 calc R U . . .
C56 C 0.3148(3) 0.5820(5) 0.4859(3) 0.0352(14) Uani 1 1 d . . . . .
H56A H 0.305762 0.596337 0.528113 0.042 Uiso 1 1 calc R U . . .
C57 C 0.2570(3) 0.5730(4) 0.4204(3) 0.0274(12) Uani 1 1 d . . . . .
H57A H 0.208859 0.581799 0.418539 0.033 Uiso 1 1 calc R U . . .
C58 C 0.2674(3) 0.5511(4) 0.3563(3) 0.0209(10) Uani 1 1 d . . . . .
C59 C 0.2076(3) 0.5399(4) 0.2854(3) 0.0225(11) Uani 1 1 d . . . . .
H59A H 0.201587 0.611727 0.257216 0.027 Uiso 1 1 calc R U . . .
H59B H 0.161151 0.521881 0.290308 0.027 Uiso 1 1 calc R U . . .
C61 C 0.1089(4) 0.3009(5) 0.0888(3) 0.0403(15) Uani 1 1 d . . . . .
H61A H 0.064474 0.313041 0.045796 0.060 Uiso 1 1 calc R U . . .
H61B H 0.099081 0.245693 0.120681 0.060 Uiso 1 1 calc R U . . .
H61C H 0.147401 0.270672 0.074566 0.060 Uiso 1 1 calc R U . . .
C62 C 0.0723(3) 0.4560(6) 0.1454(3) 0.0399(15) Uani 1 1 d . . . . .
H62A H 0.027463 0.458308 0.101847 0.060 Uiso 1 1 calc R U . . .
H62B H 0.084046 0.533718 0.165380 0.060 Uiso 1 1 calc R U . . .
H62C H 0.065217 0.405206 0.180957 0.060 Uiso 1 1 calc R U . . .
C63 C 0.1556(3) 0.4913(5) 0.0831(3) 0.0305(13) Uani 1 1 d . . . . .
C64 C 0.1090(4) 0.5749(5) 0.0398(3) 0.0435(16) Uani 1 1 d . . . . .
H64A H 0.059984 0.579839 0.036206 0.052 Uiso 1 1 calc R U . . .
C65 C 0.1350(5) 0.6510(6) 0.0019(3) 0.059(2) Uani 1 1 d . . . . .
H65A H 0.103551 0.707932 -0.028160 0.071 Uiso 1 1 calc R U . . .
C66 C 0.2059(6) 0.6441(6) 0.0077(4) 0.066(2) Uani 1 1 d . . . . .
H66A H 0.223731 0.697441 -0.017262 0.079 Uiso 1 1 calc R U . . .
C67 C 0.2513(4) 0.5601(6) 0.0498(3) 0.0519(19) Uani 1 1 d . . . . .
H67A H 0.300230 0.556678 0.053124 0.062 Uiso 1 1 calc R U . . .
C68 C 0.2276(4) 0.4793(5) 0.0877(3) 0.0349(14) Uani 1 1 d . . . . .
C69 C 0.2755(3) 0.3907(6) 0.1341(3) 0.0373(14) Uani 1 1 d . . . . .
H69A H 0.327505 0.411382 0.148264 0.045 Uiso 1 1 calc R U . . .
H69B H 0.266528 0.314855 0.109933 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 1.956(4) . ?
Sc1 C69 2.283(5) . ?
Sc1 C59 2.306(5) . ?
Sc1 N4 2.389(4) . ?
Sc1 N5 2.393(4) . ?
N1 C1 1.270(6) . ?
N2 C1 1.396(6) . ?
N2 C2 1.408(6) . ?
N2 C11 1.429(6) . ?
N3 C1 1.397(6) . ?
N3 C3 1.406(6) . ?
N3 C31 1.428(6) . ?
N4 C53 1.468(6) . ?
N4 C52 1.480(6) . ?
N4 C51 1.480(6) . ?
N5 C63 1.467(7) . ?
N5 C62 1.482(7) . ?
N5 C61 1.484(7) . ?
C2 C3 1.338(7) . ?
C2 C4 1.493(7) . ?
C3 C5 1.488(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C16 1.401(7) . ?
C11 C12 1.406(7) . ?
C12 C13 1.394(7) . ?
C12 C17 1.525(6) . ?
C13 C14 1.380(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15A 0.9500 . ?
C16 C20 1.522(7) . ?
C17 C18 1.522(7) . ?
C17 C19 1.530(7) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(9) . ?
C20 C22 1.524(8) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C36 1.390(7) . ?
C31 C32 1.402(7) . ?
C32 C33 1.384(7) . ?
C32 C37 1.520(8) . ?
C33 C34 1.354(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.370(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.410(8) . ?
C35 H35A 0.9500 . ?
C36 C40 1.522(9) . ?
C37 C38X 1.500(15) . ?
C37 C39Y 1.502(10) . ?
C37 C39X 1.534(16) . ?
C37 C38Y 1.538(10) . ?
C37 H37X 1.0000 . ?
C37 H37Y 1.0000 . ?
C38X H38A 0.9800 . ?
C38X H38B 0.9800 . ?
C38X H38C 0.9800 . ?
C39X H39A 0.9800 . ?
C39X H39B 0.9800 . ?
C39X H39C 0.9800 . ?
C38Y H38D 0.9800 . ?
C38Y H38E 0.9800 . ?
C38Y H38F 0.9800 . ?
C39Y H39D 0.9800 . ?
C39Y H39E 0.9800 . ?
C39Y H39F 0.9800 . ?
C40 C41X 1.520(15) . ?
C40 C41Y 1.529(12) . ?
C40 C42Y 1.559(13) . ?
C40 C42X 1.56(3) . ?
C40 H40X 1.0000 . ?
C40 H40Y 1.0000 . ?
C41X H41A 0.9800 . ?
C41X H41B 0.9800 . ?
C41X H41C 0.9800 . ?
C42X H42A 0.9800 . ?
C42X H42B 0.9800 . ?
C42X H42C 0.9800 . ?
C41Y H41D 0.9800 . ?
C41Y H41E 0.9800 . ?
C41Y H41F 0.9800 . ?
C42Y H42D 0.9800 . ?
C42Y H42E 0.9800 . ?
C42Y H42F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.387(7) . ?
C53 C58 1.407(7) . ?
C54 C55 1.383(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.369(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.378(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.408(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.469(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
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 C64 1.393(8) . ?
C63 C68 1.405(8) . ?
C64 C65 1.394(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.371(11) . ?
C65 H65A 0.9500 . ?
C66 C67 1.377(11) . ?
C66 H66A 0.9500 . ?
C67 C68 1.402(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.468(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 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 C69 109.7(2) . . ?
N1 Sc1 C59 120.35(17) . . ?
C69 Sc1 C59 130.0(2) . . ?
N1 Sc1 N4 111.99(16) . . ?
C69 Sc1 N4 89.88(19) . . ?
C59 Sc1 N4 72.40(16) . . ?
N1 Sc1 N5 109.48(16) . . ?
C69 Sc1 N5 73.42(19) . . ?
C59 Sc1 N5 89.42(16) . . ?
N4 Sc1 N5 138.42(15) . . ?
C1 N1 Sc1 178.6(4) . . ?
C1 N2 C2 111.2(4) . . ?
C1 N2 C11 123.3(4) . . ?
C2 N2 C11 125.3(4) . . ?
C1 N3 C3 111.4(4) . . ?
C1 N3 C31 123.1(4) . . ?
C3 N3 C31 125.4(4) . . ?
C53 N4 C52 113.2(4) . . ?
C53 N4 C51 110.3(4) . . ?
C52 N4 C51 109.5(4) . . ?
C53 N4 Sc1 104.7(3) . . ?
C52 N4 Sc1 106.4(3) . . ?
C51 N4 Sc1 112.7(3) . . ?
C63 N5 C62 113.7(4) . . ?
C63 N5 C61 110.2(4) . . ?
C62 N5 C61 107.5(5) . . ?
C63 N5 Sc1 101.7(3) . . ?
C62 N5 Sc1 112.2(3) . . ?
C61 N5 Sc1 111.5(3) . . ?
N1 C1 N2 128.9(4) . . ?
N1 C1 N3 128.5(4) . . ?
N2 C1 N3 102.6(4) . . ?
C3 C2 N2 107.5(4) . . ?
C3 C2 C4 130.1(4) . . ?
N2 C2 C4 122.4(4) . . ?
C2 C3 N3 107.3(4) . . ?
C2 C3 C5 130.9(4) . . ?
N3 C3 C5 121.8(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 122.4(4) . . ?
C16 C11 N2 118.9(4) . . ?
C12 C11 N2 118.7(4) . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 C17 121.4(4) . . ?
C11 C12 C17 121.4(4) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C11 117.6(5) . . ?
C15 C16 C20 121.1(4) . . ?
C11 C16 C20 121.3(4) . . ?
C18 C17 C12 113.1(4) . . ?
C18 C17 C19 110.9(4) . . ?
C12 C17 C19 111.0(4) . . ?
C18 C17 H17A 107.2 . . ?
C12 C17 H17A 107.2 . . ?
C19 C17 H17A 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 110.7(5) . . ?
C21 C20 C22 110.0(5) . . ?
C16 C20 C22 112.9(5) . . ?
C21 C20 H20A 107.7 . . ?
C16 C20 H20A 107.7 . . ?
C22 C20 H20A 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C31 C32 122.3(5) . . ?
C36 C31 N3 119.4(4) . . ?
C32 C31 N3 118.3(4) . . ?
C33 C32 C31 117.9(5) . . ?
C33 C32 C37 121.0(5) . . ?
C31 C32 C37 121.1(4) . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 121.5(5) . . ?
C33 C34 H34A 119.2 . . ?
C35 C34 H34A 119.2 . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 117.0(5) . . ?
C31 C36 C40 121.1(5) . . ?
C35 C36 C40 121.9(5) . . ?
C38X C37 C32 123.0(16) . . ?
C39Y C37 C32 118.7(9) . . ?
C38X C37 C39X 122(3) . . ?
C32 C37 C39X 100.6(16) . . ?
C39Y C37 C38Y 106.7(8) . . ?
C32 C37 C38Y 107.7(8) . . ?
C38X C37 H37X 102.6 . . ?
C32 C37 H37X 102.6 . . ?
C39X C37 H37X 102.6 . . ?
C39Y C37 H37Y 107.8 . . ?
C32 C37 H37Y 107.8 . . ?
C38Y C37 H37Y 107.8 . . ?
C37 C38X H38A 109.5 . . ?
C37 C38X H38B 109.5 . . ?
H38A C38X H38B 109.5 . . ?
C37 C38X H38C 109.5 . . ?
H38A C38X H38C 109.5 . . ?
H38B C38X H38C 109.5 . . ?
C37 C39X H39A 109.5 . . ?
C37 C39X H39B 109.5 . . ?
H39A C39X H39B 109.5 . . ?
C37 C39X H39C 109.5 . . ?
H39A C39X H39C 109.5 . . ?
H39B C39X H39C 109.5 . . ?
C37 C38Y H38D 109.5 . . ?
C37 C38Y H38E 109.5 . . ?
H38D C38Y H38E 109.5 . . ?
C37 C38Y H38F 109.5 . . ?
H38D C38Y H38F 109.5 . . ?
H38E C38Y H38F 109.5 . . ?
C37 C39Y H39D 109.5 . . ?
C37 C39Y H39E 109.5 . . ?
H39D C39Y H39E 109.5 . . ?
C37 C39Y H39F 109.5 . . ?
H39D C39Y H39F 109.5 . . ?
H39E C39Y H39F 109.5 . . ?
C41X C40 C36 117(2) . . ?
C36 C40 C41Y 109.3(12) . . ?
C36 C40 C42Y 107.4(8) . . ?
C41Y C40 C42Y 110.2(10) . . ?
C41X C40 C42X 109.3(14) . . ?
C36 C40 C42X 118.9(11) . . ?
C41X C40 H40X 103.1 . . ?
C36 C40 H40X 103.1 . . ?
C42X C40 H40X 103.1 . . ?
C36 C40 H40Y 110.0 . . ?
C41Y C40 H40Y 110.0 . . ?
C42Y C40 H40Y 110.0 . . ?
C40 C41X H41A 109.5 . . ?
C40 C41X H41B 109.5 . . ?
H41A C41X H41B 109.5 . . ?
C40 C41X H41C 109.5 . . ?
H41A C41X H41C 109.5 . . ?
H41B C41X H41C 109.5 . . ?
C40 C42X H42A 109.5 . . ?
C40 C42X H42B 109.5 . . ?
H42A C42X H42B 109.5 . . ?
C40 C42X H42C 109.5 . . ?
H42A C42X H42C 109.5 . . ?
H42B C42X H42C 109.5 . . ?
C40 C41Y H41D 109.5 . . ?
C40 C41Y H41E 109.5 . . ?
H41D C41Y H41E 109.5 . . ?
C40 C41Y H41F 109.5 . . ?
H41D C41Y H41F 109.5 . . ?
H41E C41Y H41F 109.5 . . ?
C40 C42Y H42D 109.5 . . ?
C40 C42Y H42E 109.5 . . ?
H42D C42Y H42E 109.5 . . ?
C40 C42Y H42F 109.5 . . ?
H42D C42Y H42F 109.5 . . ?
H42E C42Y H42F 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 121.9(5) . . ?
C54 C53 N4 122.7(5) . . ?
C58 C53 N4 115.4(4) . . ?
C55 C54 C53 119.9(5) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 119.6(5) . . ?
C56 C55 H55A 120.2 . . ?
C54 C55 H55A 120.2 . . ?
C55 C56 C57 120.7(5) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C56 C57 C58 121.9(5) . . ?
C56 C57 H57A 119.0 . . ?
C58 C57 H57A 119.0 . . ?
C53 C58 C57 115.8(5) . . ?
C53 C58 C59 120.1(4) . . ?
C57 C58 C59 124.0(5) . . ?
C58 C59 Sc1 104.2(3) . . ?
C58 C59 H59A 110.9 . . ?
Sc1 C59 H59A 110.9 . . ?
C58 C59 H59B 110.9 . . ?
Sc1 C59 H59B 110.9 . . ?
H59A C59 H59B 108.9 . . ?
N5 C61 H61A 109.5 . . ?
N5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C62 H62A 109.5 . . ?
N5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 121.8(5) . . ?
C64 C63 N5 122.0(6) . . ?
C68 C63 N5 116.2(5) . . ?
C63 C64 C65 119.2(7) . . ?
C63 C64 H64A 120.4 . . ?
C65 C64 H64A 120.4 . . ?
C66 C65 C64 120.2(7) . . ?
C66 C65 H65A 119.9 . . ?
C64 C65 H65A 119.9 . . ?
C65 C66 C67 120.2(6) . . ?
C65 C66 H66A 119.9 . . ?
C67 C66 H66A 119.9 . . ?
C66 C67 C68 122.1(7) . . ?
C66 C67 H67A 119.0 . . ?
C68 C67 H67A 119.0 . . ?
C67 C68 C63 116.5(6) . . ?
C67 C68 C69 123.0(6) . . ?
C63 C68 C69 120.4(5) . . ?
C68 C69 Sc1 102.7(4) . . ?
C68 C69 H69A 111.2 . . ?
Sc1 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
Sc1 C69 H69B 111.2 . . ?
H69A C69 H69B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 178.9(4) . . . . ?
C11 N2 C1 N1 -5.0(7) . . . . ?
C2 N2 C1 N3 0.2(5) . . . . ?
C11 N2 C1 N3 176.2(4) . . . . ?
C3 N3 C1 N1 -178.5(5) . . . . ?
C31 N3 C1 N1 3.5(7) . . . . ?
C3 N3 C1 N2 0.3(5) . . . . ?
C31 N3 C1 N2 -177.7(4) . . . . ?
C1 N2 C2 C3 -0.6(5) . . . . ?
C11 N2 C2 C3 -176.5(4) . . . . ?
C1 N2 C2 C4 -179.5(4) . . . . ?
C11 N2 C2 C4 4.5(7) . . . . ?
N2 C2 C3 N3 0.7(5) . . . . ?
C4 C2 C3 N3 179.6(5) . . . . ?
N2 C2 C3 C5 -177.8(5) . . . . ?
C4 C2 C3 C5 1.0(9) . . . . ?
C1 N3 C3 C2 -0.7(5) . . . . ?
C31 N3 C3 C2 177.3(4) . . . . ?
C1 N3 C3 C5 178.0(4) . . . . ?
C31 N3 C3 C5 -4.0(7) . . . . ?
C1 N2 C11 C16 -77.6(6) . . . . ?
C2 N2 C11 C16 97.8(5) . . . . ?
C1 N2 C11 C12 102.8(5) . . . . ?
C2 N2 C11 C12 -81.7(6) . . . . ?
C16 C11 C12 C13 1.3(7) . . . . ?
N2 C11 C12 C13 -179.1(4) . . . . ?
C16 C11 C12 C17 179.9(4) . . . . ?
N2 C11 C12 C17 -0.5(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C17 C12 C13 C14 -179.3(5) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C11 0.4(8) . . . . ?
C14 C15 C16 C20 -179.0(5) . . . . ?
C12 C11 C16 C15 -1.2(7) . . . . ?
N2 C11 C16 C15 179.3(4) . . . . ?
C12 C11 C16 C20 178.2(5) . . . . ?
N2 C11 C16 C20 -1.3(7) . . . . ?
C13 C12 C17 C18 -28.8(7) . . . . ?
C11 C12 C17 C18 152.7(5) . . . . ?
C13 C12 C17 C19 96.6(5) . . . . ?
C11 C12 C17 C19 -81.9(6) . . . . ?
C15 C16 C20 C21 84.7(7) . . . . ?
C11 C16 C20 C21 -94.7(6) . . . . ?
C15 C16 C20 C22 -39.1(7) . . . . ?
C11 C16 C20 C22 141.5(5) . . . . ?
C1 N3 C31 C36 104.6(5) . . . . ?
C3 N3 C31 C36 -73.1(6) . . . . ?
C1 N3 C31 C32 -77.4(6) . . . . ?
C3 N3 C31 C32 104.9(5) . . . . ?
C36 C31 C32 C33 -0.8(7) . . . . ?
N3 C31 C32 C33 -178.8(4) . . . . ?
C36 C31 C32 C37 177.2(5) . . . . ?
N3 C31 C32 C37 -0.9(7) . . . . ?
C31 C32 C33 C34 0.7(8) . . . . ?
C37 C32 C33 C34 -177.2(5) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C32 C31 C36 C35 0.5(7) . . . . ?
N3 C31 C36 C35 178.5(4) . . . . ?
C32 C31 C36 C40 -179.9(5) . . . . ?
N3 C31 C36 C40 -1.9(7) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
C34 C35 C36 C40 -179.6(5) . . . . ?
C33 C32 C37 C38X 103(3) . . . . ?
C31 C32 C37 C38X -75(3) . . . . ?
C33 C32 C37 C39Y -42.0(11) . . . . ?
C31 C32 C37 C39Y 140.1(10) . . . . ?
C33 C32 C37 C39X -37(2) . . . . ?
C31 C32 C37 C39X 145(2) . . . . ?
C33 C32 C37 C38Y 79.3(10) . . . . ?
C31 C32 C37 C38Y -98.6(10) . . . . ?
C31 C36 C40 C41X -104(2) . . . . ?
C35 C36 C40 C41X 76(2) . . . . ?
C31 C36 C40 C41Y -94.0(15) . . . . ?
C35 C36 C40 C41Y 85.6(15) . . . . ?
C31 C36 C40 C42Y 146.5(10) . . . . ?
C35 C36 C40 C42Y -34.0(11) . . . . ?
C31 C36 C40 C42X 121.7(17) . . . . ?
C35 C36 C40 C42X -58.7(18) . . . . ?
C52 N4 C53 C54 31.3(6) . . . . ?
C51 N4 C53 C54 -91.8(6) . . . . ?
Sc1 N4 C53 C54 146.7(4) . . . . ?
C52 N4 C53 C58 -147.5(4) . . . . ?
C51 N4 C53 C58 89.4(5) . . . . ?
Sc1 N4 C53 C58 -32.1(5) . . . . ?
C58 C53 C54 C55 2.6(8) . . . . ?
N4 C53 C54 C55 -176.1(5) . . . . ?
C53 C54 C55 C56 0.8(8) . . . . ?
C54 C55 C56 C57 -2.3(9) . . . . ?
C55 C56 C57 C58 0.4(8) . . . . ?
C54 C53 C58 C57 -4.3(7) . . . . ?
N4 C53 C58 C57 174.5(4) . . . . ?
C54 C53 C58 C59 178.8(5) . . . . ?
N4 C53 C58 C59 -2.4(6) . . . . ?
C56 C57 C58 C53 2.8(7) . . . . ?
C56 C57 C58 C59 179.6(5) . . . . ?
C53 C58 C59 Sc1 36.8(5) . . . . ?
C57 C58 C59 Sc1 -139.8(4) . . . . ?
C62 N5 C63 C64 -24.0(7) . . . . ?
C61 N5 C63 C64 96.8(6) . . . . ?
Sc1 N5 C63 C64 -144.9(4) . . . . ?
C62 N5 C63 C68 155.3(5) . . . . ?
C61 N5 C63 C68 -83.9(6) . . . . ?
Sc1 N5 C63 C68 34.5(5) . . . . ?
C68 C63 C64 C65 -2.2(8) . . . . ?
N5 C63 C64 C65 177.2(5) . . . . ?
C63 C64 C65 C66 -0.5(9) . . . . ?
C64 C65 C66 C67 1.6(11) . . . . ?
C65 C66 C67 C68 0.0(10) . . . . ?
C66 C67 C68 C63 -2.5(9) . . . . ?
C66 C67 C68 C69 -178.6(6) . . . . ?
C64 C63 C68 C67 3.6(8) . . . . ?
N5 C63 C68 C67 -175.8(5) . . . . ?
C64 C63 C68 C69 179.8(5) . . . . ?
N5 C63 C68 C69 0.4(7) . . . . ?
C67 C68 C69 Sc1 138.8(5) . . . . ?
C63 C68 C69 Sc1 -37.2(6) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, Hexane'
