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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_20190712d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1955027'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H48 N4 Ni P3 Sc, C3 H3'
_chemical_formula_sum            'C60 H51 N4 Ni P3 Sc'
_chemical_formula_weight         1024.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4558(7)
_cell_length_b                   14.5244(8)
_cell_length_c                   14.8808(7)
_cell_angle_alpha                67.261(2)
_cell_angle_beta                 74.295(2)
_cell_angle_gamma                85.223(2)
_cell_volume                     2581.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4175
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71672
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         2.840
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6775
_reflns_number_total             11313
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+8.7579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C60-C59
 1.39 with sigma of 0.01
 C59-C58 = C60-C59
 1.39 with sigma of 0.001
3. Rigid bond restraints
 C58, C59, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C45(H45A,H45B), C26(H26A,H26B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C40(H40), C13(H13), C24(H24), C43(H43), C21(H21),
 C3(H3), C38(H38), C34(H34), C15(H15), C9(H9), C41(H41), C22(H22), C31(H31),
 C32(H32), C42(H42), C57(H57), C23(H23), C29(H29), C28(H28), C30(H30), C16(H16),
  C19(H19), C51(H51), C47(H47), C10(H10), C35(H35), C17(H17), C53(H53),
 C37(H37), C12(H12), C36(H36), C18(H18), C50(H50), C11(H11), C54(H54), C49(H49),
  C48(H48), C55(H55), C56(H56), C59(H59), C60(H60), C58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36788(5) 0.35560(5) 0.38930(5) 0.03316(17) Uani 1 1 d . . . . .
Sc1 Sc 0.28521(7) 0.26818(7) 0.32322(7) 0.0331(2) Uani 1 1 d . . . . .
P1 P 0.43426(10) 0.21085(9) 0.46050(9) 0.0340(3) Uani 1 1 d . . . . .
P2 P 0.21089(10) 0.40143(9) 0.44384(10) 0.0348(3) Uani 1 1 d . . . . .
P3 P 0.44215(10) 0.44559(10) 0.23060(10) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.2098(3) 0.1834(3) 0.2577(3) 0.0320(8) Uani 1 1 d . . . . .
N3 N 0.1390(3) 0.3267(3) 0.3354(3) 0.0393(10) Uani 1 1 d . . . . .
N2 N 0.3011(3) 0.1226(3) 0.4135(3) 0.0395(10) Uani 1 1 d . . . . .
N4 N 0.3819(3) 0.3074(3) 0.1797(3) 0.0401(10) Uani 1 1 d . . . . .
C6 C 0.2263(4) 0.0578(4) 0.4206(4) 0.0356(11) Uani 1 1 d . . . . .
C39 C 0.2957(4) 0.1715(4) 0.1761(4) 0.0372(11) Uani 1 1 d . . . . .
C33 C 0.2223(4) 0.5262(3) 0.4405(4) 0.0357(11) Uani 1 1 d . . . . .
C5 C 0.1971(4) -0.0342(4) 0.5007(4) 0.0440(12) Uani 1 1 d . . . . .
H5 H 0.230787 -0.056377 0.551972 0.053 Uiso 1 1 calc R . . . .
C7 C 0.3530(4) 0.0992(4) 0.4923(4) 0.0366(11) Uani 1 1 d . . . . .
H7A H 0.395765 0.041420 0.495789 0.044 Uiso 1 1 calc R . . . .
H7B H 0.303078 0.084754 0.557115 0.044 Uiso 1 1 calc R . . . .
C52 C 0.5650(4) 0.5066(4) 0.2053(4) 0.0393(11) Uani 1 1 d . . . . .
C1 C 0.1754(4) 0.0876(4) 0.3429(4) 0.0366(11) Uani 1 1 d . . . . .
C44 C 0.3823(4) 0.2371(4) 0.1383(4) 0.0394(12) Uani 1 1 d . . . . .
C45 C 0.4713(4) 0.3725(4) 0.1487(4) 0.0407(12) Uani 1 1 d . . . . .
H45A H 0.482782 0.416567 0.078297 0.049 Uiso 1 1 calc R . . . .
H45B H 0.532582 0.333488 0.157386 0.049 Uiso 1 1 calc R . . . .
C8 C 0.5544(4) 0.1909(4) 0.3779(4) 0.0384(11) Uani 1 1 d . . . . .
C14 C 0.4628(4) 0.1823(4) 0.5811(4) 0.0374(11) Uani 1 1 d . . . . .
C26 C 0.1180(4) 0.4102(4) 0.3684(4) 0.0407(12) Uani 1 1 d . . . . .
H26A H 0.047521 0.405730 0.409195 0.049 Uiso 1 1 calc R . . . .
H26B H 0.127884 0.473027 0.310669 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1186(4) -0.0926(4) 0.5044(5) 0.0489(14) Uani 1 1 d . . . . .
H4 H 0.100145 -0.153605 0.557850 0.059 Uiso 1 1 calc R . . . .
C20 C 0.1285(4) 0.2489(4) 0.2222(4) 0.0376(11) Uani 1 1 d . . . . .
C25 C 0.0921(4) 0.3215(4) 0.2655(4) 0.0388(11) Uani 1 1 d . . . . .
C2 C 0.0966(4) 0.0294(4) 0.3482(4) 0.0462(13) Uani 1 1 d . . . . .
H2 H 0.062349 0.050617 0.297313 0.055 Uiso 1 1 calc R . . . .
C40 C 0.2923(4) 0.0976(4) 0.1399(4) 0.0480(13) Uani 1 1 d . . . . .
H40 H 0.234793 0.054893 0.165936 0.058 Uiso 1 1 calc R . . . .
C13 C 0.6442(4) 0.2414(4) 0.3627(4) 0.0499(14) Uani 1 1 d . . . . .
H13 H 0.644829 0.278645 0.401277 0.060 Uiso 1 1 calc R . . . .
C24 C 0.0162(4) 0.3859(4) 0.2294(4) 0.0494(14) Uani 1 1 d . . . . .
H24 H -0.009403 0.433471 0.256871 0.059 Uiso 1 1 calc R . . . .
C43 C 0.4652(5) 0.2233(4) 0.0639(4) 0.0519(14) Uani 1 1 d . . . . .
H43 H 0.524000 0.264269 0.038166 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1366(3) 0.3319(4) 0.5733(4) 0.0370(11) Uani 1 1 d . . . . .
C21 C 0.0898(4) 0.2454(4) 0.1466(4) 0.0464(13) Uani 1 1 d . . . . .
H21 H 0.114299 0.198090 0.118502 0.056 Uiso 1 1 calc R . . . .
C3 C 0.0679(4) -0.0606(4) 0.4291(5) 0.0515(14) Uani 1 1 d . . . . .
H3 H 0.014409 -0.099426 0.432453 0.062 Uiso 1 1 calc R . . . .
C38 C 0.3142(4) 0.5538(4) 0.4489(4) 0.0482(13) Uani 1 1 d . . . . .
H38 H 0.366417 0.507771 0.458618 0.058 Uiso 1 1 calc R . . . .
C34 C 0.1468(4) 0.5965(4) 0.4253(5) 0.0519(14) Uani 1 1 d . . . . .
H34 H 0.084713 0.579726 0.418502 0.062 Uiso 1 1 calc R . . . .
C15 C 0.5366(4) 0.1140(4) 0.6130(4) 0.0469(13) Uani 1 1 d . . . . .
H15 H 0.578787 0.087412 0.568579 0.056 Uiso 1 1 calc R . . . .
C9 C 0.5561(5) 0.1363(4) 0.3184(4) 0.0533(14) Uani 1 1 d . . . . .
H9 H 0.496609 0.102405 0.326488 0.064 Uiso 1 1 calc R . . . .
C41 C 0.3746(5) 0.0868(5) 0.0646(4) 0.0567(16) Uani 1 1 d . . . . .
H41 H 0.371603 0.038144 0.039094 0.068 Uiso 1 1 calc R . . . .
C46 C 0.3659(4) 0.5486(4) 0.1667(4) 0.0457(13) Uani 1 1 d . . . . .
C22 C 0.0150(5) 0.3110(5) 0.1116(5) 0.0570(15) Uani 1 1 d . . . . .
H22 H -0.009914 0.307934 0.060293 0.068 Uiso 1 1 calc R . . . .
C31 C 0.0407(5) 0.3196(6) 0.7394(5) 0.0690(19) Uani 1 1 d . . . . .
H31 H 0.013344 0.349792 0.785433 0.083 Uiso 1 1 calc R . . . .
C32 C 0.0965(4) 0.3762(5) 0.6436(4) 0.0502(14) Uani 1 1 d . . . . .
H32 H 0.107620 0.444062 0.625399 0.060 Uiso 1 1 calc R . . . .
C42 C 0.4596(5) 0.1483(5) 0.0287(4) 0.0584(16) Uani 1 1 d . . . . .
H42 H 0.515160 0.139964 -0.020500 0.070 Uiso 1 1 calc R . . . .
C57 C 0.6053(5) 0.5002(5) 0.2821(5) 0.0645(17) Uani 1 1 d . . . . .
H57 H 0.568319 0.465024 0.348211 0.077 Uiso 1 1 calc R . . . .
C23 C -0.0218(5) 0.3808(5) 0.1537(5) 0.0575(15) Uani 1 1 d . . . . .
H23 H -0.072363 0.424490 0.131248 0.069 Uiso 1 1 calc R . . . .
C29 C 0.0652(6) 0.1733(5) 0.6997(5) 0.075(2) Uani 1 1 d . . . . .
H29 H 0.054551 0.105233 0.718523 0.090 Uiso 1 1 calc R . . . .
C28 C 0.1213(5) 0.2298(4) 0.6036(4) 0.0571(15) Uani 1 1 d . . . . .
H28 H 0.149368 0.198975 0.558299 0.069 Uiso 1 1 calc R . . . .
C30 C 0.0249(6) 0.2185(6) 0.7680(5) 0.078(2) Uani 1 1 d . . . . .
H30 H -0.012763 0.180695 0.833038 0.094 Uiso 1 1 calc R . . . .
C16 C 0.5485(6) 0.0847(5) 0.7089(5) 0.0658(18) Uani 1 1 d . . . . .
H16 H 0.597600 0.038073 0.729638 0.079 Uiso 1 1 calc R . . . .
C19 C 0.4019(5) 0.2227(5) 0.6476(5) 0.0650(18) Uani 1 1 d . . . . .
H19 H 0.352293 0.268938 0.627455 0.078 Uiso 1 1 calc R . . . .
C51 C 0.3606(5) 0.6370(4) 0.1835(4) 0.0579(16) Uani 1 1 d . . . . .
H51 H 0.400749 0.645760 0.221692 0.069 Uiso 1 1 calc R . . . .
C47 C 0.3059(5) 0.5384(5) 0.1086(5) 0.0640(17) Uani 1 1 d . . . . .
H47 H 0.307852 0.479821 0.096857 0.077 Uiso 1 1 calc R . . . .
C10 C 0.6455(6) 0.1319(6) 0.2473(5) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.645904 0.094330 0.208807 0.088 Uiso 1 1 calc R . . . .
C35 C 0.1620(6) 0.6914(5) 0.4200(6) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.110250 0.737955 0.409920 0.087 Uiso 1 1 calc R . . . .
C17 C 0.4872(7) 0.1250(6) 0.7737(5) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.494820 0.105282 0.838840 0.105 Uiso 1 1 calc R . . . .
C53 C 0.6214(5) 0.5598(5) 0.1080(5) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.595217 0.566814 0.054023 0.085 Uiso 1 1 calc R . . . .
C37 C 0.3293(5) 0.6496(5) 0.4429(6) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.391651 0.667617 0.447947 0.084 Uiso 1 1 calc R . . . .
C12 C 0.7331(5) 0.2372(5) 0.2909(5) 0.0701(19) Uani 1 1 d . . . . .
H12 H 0.792811 0.271379 0.281694 0.084 Uiso 1 1 calc R . . . .
C36 C 0.2528(6) 0.7171(5) 0.4296(6) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.262380 0.780844 0.426952 0.085 Uiso 1 1 calc R . . . .
C18 C 0.4147(7) 0.1943(7) 0.7436(5) 0.093(3) Uani 1 1 d . . . . .
H18 H 0.374386 0.222097 0.787806 0.111 Uiso 1 1 calc R . . . .
C50 C 0.2960(6) 0.7121(5) 0.1435(6) 0.080(2) Uani 1 1 d . . . . .
H50 H 0.291569 0.770261 0.156349 0.096 Uiso 1 1 calc R . . . .
C11 C 0.7332(6) 0.1826(6) 0.2334(5) 0.081(2) Uani 1 1 d . . . . .
H11 H 0.792812 0.180152 0.185026 0.097 Uiso 1 1 calc R . . . .
C54 C 0.7161(6) 0.6028(6) 0.0900(6) 0.091(3) Uani 1 1 d . . . . .
H54 H 0.753460 0.638194 0.024114 0.109 Uiso 1 1 calc R . . . .
C49 C 0.2389(6) 0.7007(7) 0.0855(6) 0.093(3) Uani 1 1 d . . . . .
H49 H 0.196772 0.751885 0.057617 0.112 Uiso 1 1 calc R . . . .
C48 C 0.2432(6) 0.6147(7) 0.0679(6) 0.092(3) Uani 1 1 d . . . . .
H48 H 0.203748 0.607442 0.028389 0.110 Uiso 1 1 calc R . . . .
C55 C 0.7549(5) 0.5937(6) 0.1680(7) 0.082(2) Uani 1 1 d . . . . .
H55 H 0.819539 0.621240 0.155616 0.099 Uiso 1 1 calc R . . . .
C56 C 0.6986(6) 0.5439(6) 0.2653(6) 0.087(2) Uani 1 1 d . . . . .
H56 H 0.723495 0.539713 0.319272 0.104 Uiso 1 1 calc R . . . .
C59 C 0.0167(7) -0.0556(7) 0.9429(7) 0.119(3) Uani 1 1 d D U . . .
H59 H 0.026951 -0.093071 0.902781 0.143 Uiso 1 1 calc R . . . .
C60 C -0.0838(7) -0.0427(8) 0.9923(8) 0.128(3) Uani 1 1 d D U . . .
H60 H -0.138571 -0.073311 0.986729 0.153 Uiso 1 1 calc R . . . .
C58 C 0.1026(8) -0.0151(8) 0.9505(8) 0.130(3) Uani 1 1 d D U . . .
H58 H 0.169424 -0.026427 0.918536 0.156 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Sc1 2.3685(11) . ?
Ni1 P1 2.1950(14) . ?
Ni1 P2 2.1954(14) . ?
Ni1 P3 2.1996(14) . ?
Sc1 P1 3.0845(16) . ?
Sc1 P2 3.0594(15) . ?
Sc1 P3 3.0959(15) . ?
Sc1 N1 2.272(4) . ?
Sc1 N3 2.067(4) . ?
Sc1 N2 2.051(4) . ?
Sc1 N4 2.064(4) . ?
P1 C7 1.862(5) . ?
P1 C8 1.825(5) . ?
P1 C14 1.819(5) . ?
P2 C33 1.812(5) . ?
P2 C26 1.861(5) . ?
P2 C27 1.831(5) . ?
P3 C52 1.819(5) . ?
P3 C45 1.855(5) . ?
P3 C46 1.835(6) . ?
N1 C39 1.487(6) . ?
N1 C1 1.477(6) . ?
N1 C20 1.461(6) . ?
N3 C26 1.456(6) . ?
N3 C25 1.381(6) . ?
N2 C6 1.390(6) . ?
N2 C7 1.441(6) . ?
N4 C44 1.380(6) . ?
N4 C45 1.451(6) . ?
C6 C5 1.401(7) . ?
C6 C1 1.410(7) . ?
C39 C44 1.414(7) . ?
C39 C40 1.383(7) . ?
C33 C38 1.382(7) . ?
C33 C34 1.378(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C52 C57 1.361(8) . ?
C52 C53 1.381(8) . ?
C1 C2 1.377(7) . ?
C44 C43 1.406(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C8 C13 1.386(7) . ?
C8 C9 1.394(7) . ?
C14 C15 1.386(7) . ?
C14 C19 1.387(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.377(8) . ?
C20 C25 1.427(7) . ?
C20 C21 1.380(7) . ?
C25 C24 1.399(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.387(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.395(8) . ?
C27 C32 1.398(7) . ?
C27 C28 1.389(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(8) . ?
C3 H3 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.387(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.365(8) . ?
C46 C51 1.392(8) . ?
C46 C47 1.386(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(8) . ?
C31 C30 1.380(10) . ?
C32 H32 0.9300 . ?
C42 H42 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.372(9) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.377(8) . ?
C29 C30 1.384(10) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.371(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.385(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.365(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.361(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.372(10) . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.361(11) . ?
C11 H11 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.354(10) . ?
C49 H49 0.9300 . ?
C49 C48 1.366(12) . ?
C48 H48 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.371(10) . ?
C56 H56 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.3894(10) . ?
C59 C58 1.3898(10) . ?
C60 H60 0.9300 . ?
C60 C58 1.376(12) 2_557 ?
C58 H58 0.9300 . ?

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
P1 Ni1 Sc1 84.96(4) . . ?
P1 Ni1 P2 125.58(5) . . ?
P1 Ni1 P3 117.98(5) . . ?
P2 Ni1 Sc1 84.10(4) . . ?
P2 Ni1 P3 113.95(6) . . ?
P3 Ni1 Sc1 85.25(5) . . ?
Ni1 Sc1 P1 45.14(3) . . ?
Ni1 Sc1 P2 45.54(3) . . ?
Ni1 Sc1 P3 45.08(3) . . ?
P1 Sc1 P3 75.10(4) . . ?
P2 Sc1 P1 78.91(4) . . ?
P2 Sc1 P3 73.54(4) . . ?
N1 Sc1 Ni1 178.57(10) . . ?
N1 Sc1 P1 134.16(11) . . ?
N1 Sc1 P2 135.88(10) . . ?
N1 Sc1 P3 134.13(10) . . ?
N3 Sc1 Ni1 103.20(11) . . ?
N3 Sc1 P1 133.42(12) . . ?
N3 Sc1 P2 58.88(11) . . ?
N3 Sc1 P3 107.48(12) . . ?
N3 Sc1 N1 78.13(14) . . ?
N2 Sc1 Ni1 101.68(12) . . ?
N2 Sc1 P1 58.45(11) . . ?
N2 Sc1 P2 112.55(12) . . ?
N2 Sc1 P3 129.32(12) . . ?
N2 Sc1 N1 78.03(15) . . ?
N2 Sc1 N3 118.52(17) . . ?
N2 Sc1 N4 112.59(17) . . ?
N4 Sc1 Ni1 100.23(12) . . ?
N4 Sc1 P1 103.89(13) . . ?
N4 Sc1 P2 127.71(12) . . ?
N4 Sc1 P3 57.83(11) . . ?
N4 Sc1 N1 78.63(15) . . ?
N4 Sc1 N3 116.79(18) . . ?
Ni1 P1 Sc1 49.90(3) . . ?
C7 P1 Ni1 115.45(16) . . ?
C7 P1 Sc1 71.22(15) . . ?
C8 P1 Ni1 111.88(17) . . ?
C8 P1 Sc1 102.35(17) . . ?
C8 P1 C7 103.3(2) . . ?
C14 P1 Ni1 118.98(17) . . ?
C14 P1 Sc1 152.25(17) . . ?
C14 P1 C7 100.1(2) . . ?
C14 P1 C8 105.3(2) . . ?
Ni1 P2 Sc1 50.36(3) . . ?
C33 P2 Ni1 106.80(16) . . ?
C33 P2 Sc1 143.35(16) . . ?
C33 P2 C26 105.7(2) . . ?
C33 P2 C27 103.6(2) . . ?
C26 P2 Ni1 116.76(16) . . ?
C26 P2 Sc1 71.69(15) . . ?
C27 P2 Ni1 119.55(17) . . ?
C27 P2 Sc1 112.67(16) . . ?
C27 P2 C26 102.9(2) . . ?
Ni1 P3 Sc1 49.68(3) . . ?
C52 P3 Ni1 116.65(17) . . ?
C52 P3 Sc1 155.48(17) . . ?
C52 P3 C45 103.7(2) . . ?
C52 P3 C46 102.9(2) . . ?
C45 P3 Ni1 113.25(17) . . ?
C45 P3 Sc1 71.50(16) . . ?
C46 P3 Ni1 115.55(16) . . ?
C46 P3 Sc1 101.56(18) . . ?
C46 P3 C45 103.1(3) . . ?
C39 N1 Sc1 103.6(3) . . ?
C1 N1 Sc1 104.0(3) . . ?
C1 N1 C39 112.6(4) . . ?
C20 N1 Sc1 104.2(3) . . ?
C20 N1 C39 114.4(4) . . ?
C20 N1 C1 116.3(4) . . ?
C26 N3 Sc1 118.3(3) . . ?
C25 N3 Sc1 113.4(3) . . ?
C25 N3 C26 119.5(4) . . ?
C6 N2 Sc1 113.6(3) . . ?
C6 N2 C7 120.8(4) . . ?
C7 N2 Sc1 120.5(3) . . ?
C44 N4 Sc1 113.1(3) . . ?
C44 N4 C45 120.6(4) . . ?
C45 N4 Sc1 120.3(3) . . ?
N2 C6 C5 124.3(5) . . ?
N2 C6 C1 117.7(4) . . ?
C5 C6 C1 118.0(5) . . ?
C44 C39 N1 117.5(4) . . ?
C40 C39 N1 121.4(5) . . ?
C40 C39 C44 121.1(5) . . ?
C38 C33 P2 117.9(4) . . ?
C34 C33 P2 123.9(4) . . ?
C34 C33 C38 118.2(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
P1 C7 H7A 110.4 . . ?
P1 C7 H7B 110.4 . . ?
N2 C7 P1 106.8(3) . . ?
N2 C7 H7A 110.4 . . ?
N2 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C57 C52 P3 120.9(4) . . ?
C57 C52 C53 117.6(5) . . ?
C53 C52 P3 121.5(4) . . ?
C6 C1 N1 116.9(4) . . ?
C2 C1 N1 122.5(5) . . ?
C2 C1 C6 120.6(5) . . ?
N4 C44 C39 118.1(4) . . ?
N4 C44 C43 124.4(5) . . ?
C43 C44 C39 117.5(5) . . ?
P3 C45 H45A 110.5 . . ?
P3 C45 H45B 110.5 . . ?
N4 C45 P3 106.1(3) . . ?
N4 C45 H45A 110.5 . . ?
N4 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C13 C8 P1 120.0(4) . . ?
C13 C8 C9 118.0(5) . . ?
C9 C8 P1 121.5(4) . . ?
C15 C14 P1 122.2(4) . . ?
C15 C14 C19 118.6(5) . . ?
C19 C14 P1 118.8(4) . . ?
P2 C26 H26A 110.5 . . ?
P2 C26 H26B 110.5 . . ?
N3 C26 P2 106.2(3) . . ?
N3 C26 H26A 110.5 . . ?
N3 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C25 C20 N1 117.5(4) . . ?
C21 C20 N1 122.5(4) . . ?
C21 C20 C25 119.9(5) . . ?
N3 C25 C20 117.4(4) . . ?
N3 C25 C24 125.1(5) . . ?
C24 C25 C20 117.4(5) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C8 C13 H13 119.5 . . ?
C8 C13 C12 120.9(6) . . ?
C12 C13 H13 119.5 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.1 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C32 C27 P2 123.2(4) . . ?
C28 C27 P2 118.2(4) . . ?
C28 C27 C32 118.5(5) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.7(5) . . ?
C37 C38 H38 119.6 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
C51 C46 P3 119.6(5) . . ?
C47 C46 P3 121.9(5) . . ?
C47 C46 C51 118.3(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(6) . . ?
C31 C32 H32 119.9 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 C43 121.5(5) . . ?
C41 C42 H42 119.2 . . ?
C52 C57 H57 118.9 . . ?
C52 C57 C56 122.2(6) . . ?
C56 C57 H57 118.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.4 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.4(7) . . ?
C50 C51 H51 119.8 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 H47 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 120.0 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.1 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.1(8) . . ?
C49 C50 H50 120.0 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(7) . . ?
C55 C54 H54 119.9 . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C48 120.4(7) . . ?
C48 C49 H49 119.8 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(8) . . ?
C49 C48 H48 119.9 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(6) . . ?
C56 C55 H55 120.0 . . ?
C57 C56 H56 120.4 . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 H56 120.4 . . ?
C60 C59 H59 118.5 . . ?
C60 C59 C58 123.1(10) . . ?
C58 C59 H59 118.5 . . ?
C59 C60 H60 119.8 . . ?
C58 C60 C59 120.4(10) 2_557 . ?
C58 C60 H60 119.8 2_557 . ?
C59 C58 H58 121.7 . . ?
C60 C58 C59 116.5(10) 2_557 . ?
C60 C58 H58 121.7 2_557 . ?

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

data_xcy_a
_database_code_depnum_ccdc_archive 'CCDC 1955028'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C57 H48 N6 Ni1 P3 Sc1), 1(C6 H6)'
_chemical_formula_sum            'C63 H54 N6 Ni P3 Sc'
_chemical_formula_weight         1091.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.0935(4)
_cell_length_b                   17.0935(4)
_cell_length_c                   33.2789(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8421.0(5)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1150 before and 0.0639 after correction. The Ratio of minimum to maximum transmission is 0.7528. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            120124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3438
_reflns_number_total             4326
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²+55.8285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C20-C21
 1.39 with sigma of 0.005
 N4-N3
 1.1 with sigma of 0.001
 Ni1-N3
 2.05 with sigma of 0.001
 N4-Ni1
 3.12 with sigma of 0.001
3. Rigid bond restraints
 C12, C13, C15, C16, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C9, C10, C12, C13, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C9, C10, C12, C13, C15, C16, C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C7 \\sim C3 \\sim C2 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C17 \\sim C18
\\sim C19 \\sim C14 \\sim C15 \\sim C16 \\sim C11 \\sim C10 \\sim C9 \\sim C8
\\sim C13 \\sim C12: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C7 \\sim C3 \\sim C2 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C17 \\sim C18
\\sim C19 \\sim C14 \\sim C15 \\sim C16 \\sim C11 \\sim C10 \\sim C9 \\sim C8
\\sim C13 \\sim C12 \\sim C20 \\sim C21: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N3 \\sim N4: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: N3(0.33333) N4(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5(H5), C4(H4), C17(H17), C18(H18), C19(H19), C15(H15),
 C16(H16), C11(H11), C10(H10), C9(H9), C13(H13), C12(H12), C20(H20), C21(H21)
6.c Fitted hexagon refined as free rotating group:
 C3(C2,C1,C6,C5,C4), C17(C18,C19,C14,C15,C16), C11(C10,C9,C8,C13,C12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.333333 0.666667 0.27232(3) 0.0404(3) Uani 1 3 d DS T P A .
Sc1 Sc 0.333333 0.666667 0.34737(3) 0.0313(3) Uani 1 3 d S T P A .
P1 P 0.48132(6) 0.74250(7) 0.28410(3) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.333333 0.666667 0.41639(15) 0.0304(10) Uani 1 3 d S T P . .
N2 N 0.4589(2) 0.7727(2) 0.36034(9) 0.0384(7) Uani 1 1 d . . . . .
C7 C 0.5197(3) 0.8216(3) 0.32748(12) 0.0435(8) Uani 1 1 d . U . . .
H7A H 0.581463 0.839449 0.334589 0.052 Uiso 1 1 calc R . . . .
H7B H 0.516745 0.875407 0.321032 0.052 Uiso 1 1 calc R . . . .
C3 C 0.4693(2) 0.88513(18) 0.47296(6) 0.0531(10) Uani 1 1 d . U . . .
H3 H 0.470506 0.909306 0.498145 0.064 Uiso 1 1 calc R . . . .
C2 C 0.40421(17) 0.79646(17) 0.46427(6) 0.0436(9) Uani 1 1 d G U . . .
H2 H 0.361896 0.761319 0.483639 0.052 Uiso 1 1 calc R . . . .
C1 C 0.40237(15) 0.76033(12) 0.42663(7) 0.0352(7) Uani 1 1 d G U . . .
C6 C 0.46561(17) 0.81285(16) 0.39769(6) 0.0377(8) Uani 1 1 d G U . . .
C5 C 0.53068(16) 0.90152(16) 0.40638(7) 0.0457(9) Uani 1 1 d G U . . .
H5 H 0.572989 0.936661 0.387008 0.055 Uiso 1 1 calc R . . . .
C4 C 0.53252(18) 0.93766(14) 0.44401(8) 0.0541(11) Uani 1 1 d G U . . .
H4 H 0.576054 0.996978 0.449829 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5903(3) 0.5491(3) 0.31001(13) 0.0843(15) Uani 1 1 d . U . . .
H17 H 0.610173 0.508397 0.314968 0.101 Uiso 1 1 calc R . . . .
C18 C 0.5680(3) 0.5607(3) 0.27114(11) 0.0747(12) Uani 1 1 d G U . . .
H18 H 0.573071 0.527696 0.250086 0.090 Uiso 1 1 calc R . . . .
C19 C 0.5383(3) 0.6216(3) 0.26372(8) 0.0642(11) Uani 1 1 d G U . . .
H19 H 0.523432 0.629340 0.237714 0.077 Uiso 1 1 calc R . . . .
C14 C 0.5308(2) 0.6709(2) 0.29518(9) 0.0473(9) Uani 1 1 d G U . . .
C15 C 0.5530(3) 0.6594(2) 0.33406(8) 0.0644(11) Uani 1 1 d G U . . .
H15 H 0.547997 0.692386 0.355105 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5828(3) 0.5985(3) 0.34147(9) 0.0755(13) Uani 1 1 d G U . . .
H16 H 0.597636 0.590744 0.367478 0.091 Uiso 1 1 calc R . . . .
C11 C 0.6689(3) 0.9390(3) 0.18704(11) 0.0886(16) Uani 1 1 d . U . . .
H11 H 0.707094 0.980190 0.167973 0.106 Uiso 1 1 calc R . . . .
C10 C 0.5770(3) 0.9099(3) 0.18633(10) 0.0800(13) Uani 1 1 d G U . . .
H10 H 0.553790 0.931633 0.166790 0.096 Uiso 1 1 calc R . . . .
C9 C 0.51985(19) 0.8484(3) 0.21483(11) 0.0692(12) Uani 1 1 d G U . . .
H9 H 0.458398 0.828973 0.214355 0.083 Uiso 1 1 calc R . . . .
C8 C 0.55455(19) 0.8160(2) 0.24404(9) 0.0444(8) Uani 1 1 d G U . . .
C13 C 0.6464(2) 0.8451(3) 0.24475(10) 0.0643(11) Uani 1 1 d G U . . .
H13 H 0.669611 0.823429 0.264287 0.077 Uiso 1 1 calc R . . . .
C12 C 0.70355(17) 0.9066(3) 0.21625(12) 0.0750(13) Uani 1 1 d G U . . .
H12 H 0.765005 0.926088 0.216722 0.090 Uiso 1 1 calc R . . . .
C20 C 0.5801(14) 1.2685(16) 0.2461(6) 0.217(6) Uani 1 1 d D U . . .
H20 H 0.520123 1.222888 0.248164 0.260 Uiso 1 1 calc R . . . .
C21 C 0.6461(18) 1.2434(14) 0.2446(6) 0.216(6) Uani 1 1 d D U . . .
H21 H 0.631721 1.183389 0.242818 0.259 Uiso 1 1 calc R . . . .
N3 N 0.337(5) 0.663(3) 0.21081(6) 0.114(4) Uani 0.3333 1 d D U . A -1
N4 N 0.342(3) 0.645(2) 0.17963(10) 0.115(5) Uani 0.3333 1 d D U . A -1


_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
Ni1 Sc1 2.4975(15) . ?
Ni1 P1 2.2258(9) 2_665 ?
Ni1 P1 2.2257(9) . ?
Ni1 P1 2.2258(9) 3_565 ?
Ni1 N3 2.0498(10) . ?
Sc1 P1 3.0386(12) 2_665 ?
Sc1 P1 3.0386(12) 3_565 ?
Sc1 P1 3.0386(12) . ?
Sc1 N1 2.297(5) . ?
Sc1 N2 2.046(3) 3_565 ?
Sc1 N2 2.046(3) . ?
Sc1 N2 2.046(3) 2_665 ?
P1 C7 1.859(4) . ?
P1 C14 1.839(3) . ?
P1 C8 1.831(3) . ?
N1 C1 1.477(3) 2_665 ?
N1 C1 1.477(2) . ?
N1 C1 1.477(3) 3_565 ?
N2 C7 1.452(5) . ?
N2 C6 1.396(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.338(19) 3_575 ?
C20 C21 1.394(5) . ?
C21 H21 0.9300 . ?
N3 N4 1.1000(10) . ?

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
P1 Ni1 Sc1 79.85(3) 2_665 . ?
P1 Ni1 Sc1 79.85(3) . . ?
P1 Ni1 Sc1 79.85(3) 3_565 . ?
P1 Ni1 P1 116.96(2) 2_665 3_565 ?
P1 Ni1 P1 116.97(2) . 3_565 ?
P1 Ni1 P1 116.96(2) 2_665 . ?
N3 Ni1 Sc1 177.0(8) . . ?
N3 Ni1 P1 98.6(13) . 3_565 ?
N3 Ni1 P1 103.1(9) . 2_665 ?
N3 Ni1 P1 99(2) . . ?
Ni1 Sc1 P1 46.14(2) . 2_665 ?
Ni1 Sc1 P1 46.14(2) . 3_565 ?
Ni1 Sc1 P1 46.14(2) . . ?
P1 Sc1 P1 77.28(4) 2_665 3_565 ?
P1 Sc1 P1 77.28(4) 2_665 . ?
P1 Sc1 P1 77.28(4) 3_565 . ?
N1 Sc1 Ni1 180.0 . . ?
N1 Sc1 P1 133.86(2) . . ?
N1 Sc1 P1 133.86(2) . 2_665 ?
N1 Sc1 P1 133.86(2) . 3_565 ?
N2 Sc1 Ni1 102.18(9) 2_665 . ?
N2 Sc1 Ni1 102.18(9) . . ?
N2 Sc1 Ni1 102.18(9) 3_565 . ?
N2 Sc1 P1 104.96(10) . 2_665 ?
N2 Sc1 P1 59.18(9) 2_665 2_665 ?
N2 Sc1 P1 59.18(9) . . ?
N2 Sc1 P1 133.86(10) 2_665 . ?
N2 Sc1 P1 133.86(10) 3_565 2_665 ?
N2 Sc1 P1 104.95(10) 3_565 . ?
N2 Sc1 P1 133.86(10) . 3_565 ?
N2 Sc1 P1 59.18(9) 3_565 3_565 ?
N2 Sc1 P1 104.95(10) 2_665 3_565 ?
N2 Sc1 N1 77.82(9) 3_565 . ?
N2 Sc1 N1 77.82(9) . . ?
N2 Sc1 N1 77.82(9) 2_665 . ?
N2 Sc1 N2 115.67(6) 2_665 3_565 ?
N2 Sc1 N2 115.67(6) . 3_565 ?
N2 Sc1 N2 115.67(6) 2_665 . ?
Ni1 P1 Sc1 54.01(4) . . ?
C7 P1 Ni1 116.46(14) . . ?
C7 P1 Sc1 71.83(13) . . ?
C14 P1 Ni1 114.50(12) . . ?
C14 P1 Sc1 97.98(11) . . ?
C14 P1 C7 102.45(18) . . ?
C8 P1 Ni1 117.35(11) . . ?
C8 P1 Sc1 159.26(11) . . ?
C8 P1 C7 101.23(18) . . ?
C8 P1 C14 102.63(15) . . ?
C1 N1 Sc1 103.3(2) . . ?
C1 N1 Sc1 103.3(3) 2_665 . ?
C1 N1 Sc1 103.3(3) 3_565 . ?
C1 N1 C1 114.8(2) . 2_665 ?
C1 N1 C1 114.8(2) 2_665 3_565 ?
C1 N1 C1 114.8(2) . 3_565 ?
C7 N2 Sc1 118.9(2) . . ?
C6 N2 Sc1 114.5(2) . . ?
C6 N2 C7 121.9(3) . . ?
P1 C7 H7A 110.5 . . ?
P1 C7 H7B 110.5 . . ?
N2 C7 P1 106.0(3) . . ?
N2 C7 H7A 110.5 . . ?
N2 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 N1 121.2(2) . . ?
C6 C1 N1 118.8(2) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 N2 116.9(2) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 N2 123.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C14 C19 H19 120.0 . . ?
C19 C14 P1 117.72(19) . . ?
C15 C14 P1 122.04(18) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 P1 120.09(18) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 P1 119.71(18) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C21 C20 H20 117.8 3_575 . ?
C21 C20 H20 117.8 . . ?
C21 C20 C21 124(3) 3_575 . ?
C20 C21 C20 115(3) 2_775 . ?
C20 C21 H21 122.3 . . ?
C20 C21 H21 122.3 2_775 . ?
N4 N3 Ni1 163.5(5) . . ?

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

data_mo_20181015b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1955029'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H48 N4 P3 Sc'
_chemical_formula_sum            'C57 H48 N4 P3 Sc'
_chemical_formula_weight         926.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.0508(5)
_cell_length_b                   21.3065(7)
_cell_length_c                   16.4830(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.061(2)
_cell_angle_gamma                90
_cell_volume                     4873.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            209048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8692
_reflns_number_total             11199
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11199
_refine_ls_number_restraints     1212
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+4.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim
C57: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42),
  C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41527(17) 0.55671(10) 0.82034(13) 0.0363(4) Uani 1 1 d . U . . .
C2 C 0.4488(2) 0.51838(12) 0.88571(15) 0.0473(6) Uani 1 1 d . U . . .
H2 H 0.436654 0.528373 0.938041 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5011(2) 0.46444(13) 0.87348(17) 0.0609(7) Uani 1 1 d . U . . .
H3 H 0.524243 0.438468 0.917535 0.073 Uiso 1 1 calc R . . . .
C4 C 0.5182(2) 0.45009(13) 0.79601(18) 0.0604(7) Uani 1 1 d . U . . .
H4 H 0.552925 0.414099 0.787952 0.072 Uiso 1 1 calc R . . . .
C5 C 0.4846(2) 0.48818(12) 0.72932(16) 0.0488(6) Uani 1 1 d . U . . .
H5 H 0.496059 0.477119 0.677143 0.059 Uiso 1 1 calc R . . . .
C6 C 0.43357(17) 0.54311(10) 0.74020(13) 0.0383(5) Uani 1 1 d . U . . .
C7 C 0.4139(2) 0.57619(12) 0.59537(14) 0.0465(5) Uani 1 1 d . U . . .
H7A H 0.384132 0.537375 0.573521 0.056 Uiso 1 1 calc R . . . .
H7B H 0.481175 0.576715 0.588510 0.056 Uiso 1 1 calc R . . . .
C8 C 0.23050(19) 0.61544(11) 0.50314(15) 0.0455(5) Uani 1 1 d . U . . .
C9 C 0.1608(2) 0.60762(14) 0.55322(19) 0.0570(6) Uani 1 1 d . U . . .
H9 H 0.175135 0.617470 0.608768 0.068 Uiso 1 1 calc R . . . .
C10 C 0.0699(3) 0.58529(17) 0.5213(3) 0.0757(9) Uani 1 1 d . U . . .
H10 H 0.023973 0.579643 0.555582 0.091 Uiso 1 1 calc R . . . .
C11 C 0.0479(3) 0.57151(17) 0.4392(3) 0.0799(10) Uani 1 1 d . U . . .
H11 H -0.013447 0.557283 0.417642 0.096 Uiso 1 1 calc R . . . .
C12 C 0.1158(3) 0.57863(17) 0.3890(2) 0.0762(9) Uani 1 1 d . U . . .
H12 H 0.100591 0.568897 0.333435 0.091 Uiso 1 1 calc R . . . .
C13 C 0.2069(2) 0.60016(16) 0.42017(18) 0.0643(7) Uani 1 1 d . U . . .
H13 H 0.252789 0.604512 0.385607 0.077 Uiso 1 1 calc R . . . .
C14 C 0.4000(2) 0.67264(13) 0.46135(15) 0.0497(6) Uani 1 1 d . U . . .
C15 C 0.3611(3) 0.72718(17) 0.4232(2) 0.0702(8) Uani 1 1 d . U . . .
H15 H 0.312148 0.748058 0.444146 0.084 Uiso 1 1 calc R . . . .
C16 C 0.3943(3) 0.7509(2) 0.3543(2) 0.0908(11) Uani 1 1 d . U . . .
H16 H 0.366388 0.786525 0.328020 0.109 Uiso 1 1 calc R . . . .
C17 C 0.4679(4) 0.7213(2) 0.3259(3) 0.0963(12) Uani 1 1 d . U . . .
H17 H 0.490385 0.736986 0.279817 0.116 Uiso 1 1 calc R . . . .
C18 C 0.5101(3) 0.6685(2) 0.3639(2) 0.0879(10) Uani 1 1 d . U . . .
H18 H 0.561317 0.649355 0.344143 0.105 Uiso 1 1 calc R . . . .
C19 C 0.4760(3) 0.64397(16) 0.4318(2) 0.0687(8) Uani 1 1 d . U . . .
H19 H 0.504321 0.608201 0.457464 0.082 Uiso 1 1 calc R . . . .
C20 C 0.39267(16) 0.65178(10) 0.90173(13) 0.0339(4) Uani 1 1 d . U . . .
C21 C 0.35431(18) 0.64781(11) 0.97347(14) 0.0414(5) Uani 1 1 d . U . . .
H21 H 0.305569 0.619000 0.977575 0.050 Uiso 1 1 calc R . . . .
C22 C 0.3879(2) 0.68657(13) 1.04004(15) 0.0504(6) Uani 1 1 d . U . . .
H22 H 0.361869 0.683819 1.088439 0.060 Uiso 1 1 calc R . . . .
C23 C 0.4600(2) 0.72895(13) 1.03298(16) 0.0517(6) Uani 1 1 d . U . . .
H23 H 0.482723 0.754860 1.077205 0.062 Uiso 1 1 calc R . . . .
C24 C 0.49923(19) 0.73376(12) 0.96158(16) 0.0473(6) Uani 1 1 d . U . . .
H24 H 0.548459 0.762437 0.958613 0.057 Uiso 1 1 calc R . . . .
C25 C 0.46570(16) 0.69587(10) 0.89337(13) 0.0360(4) Uani 1 1 d . U . . .
C26 C 0.56998(19) 0.74200(13) 0.80306(16) 0.0499(6) Uani 1 1 d . U . . .
H26A H 0.631267 0.730587 0.835452 0.060 Uiso 1 1 calc R . . . .
H26B H 0.555018 0.785305 0.814118 0.060 Uiso 1 1 calc R . . . .
C27 C 0.66745(19) 0.67256(13) 0.68772(16) 0.0484(6) Uani 1 1 d . U . . .
C28 C 0.7475(2) 0.68613(17) 0.6519(2) 0.0659(7) Uani 1 1 d . U . . .
H28 H 0.755018 0.726198 0.631463 0.079 Uiso 1 1 calc R . . . .
C29 C 0.8165(3) 0.6411(2) 0.6461(2) 0.0805(10) Uani 1 1 d . U . . .
H29 H 0.870385 0.651204 0.622413 0.097 Uiso 1 1 calc R . . . .
C30 C 0.8065(3) 0.5823(2) 0.6746(3) 0.0838(10) Uani 1 1 d . U . . .
H30 H 0.852694 0.551923 0.669615 0.101 Uiso 1 1 calc R . . . .
C31 C 0.7278(3) 0.5678(2) 0.7110(3) 0.0927(11) Uani 1 1 d . U . . .
H31 H 0.721064 0.527505 0.731055 0.111 Uiso 1 1 calc R . . . .
C32 C 0.6586(2) 0.61272(16) 0.7178(2) 0.0728(8) Uani 1 1 d . U . . .
H32 H 0.605712 0.602597 0.742844 0.087 Uiso 1 1 calc R . . . .
C33 C 0.6081(2) 0.79900(13) 0.64689(19) 0.0560(6) Uani 1 1 d . U . . .
C34 C 0.6589(3) 0.84517(18) 0.6921(3) 0.0895(10) Uani 1 1 d . U . . .
H34 H 0.677684 0.840230 0.748425 0.107 Uiso 1 1 calc R . . . .
C35 C 0.6827(4) 0.9005(2) 0.6525(3) 0.1108(13) Uani 1 1 d . U . . .
H35 H 0.717081 0.932448 0.682417 0.133 Uiso 1 1 calc R . . . .
C36 C 0.6541(4) 0.9066(2) 0.5688(3) 0.0982(12) Uani 1 1 d . U . . .
H36 H 0.666080 0.944021 0.543268 0.118 Uiso 1 1 calc R . . . .
C37 C 0.6097(3) 0.8598(2) 0.5235(3) 0.0878(11) Uani 1 1 d . U . . .
H37 H 0.595064 0.863540 0.466716 0.105 Uiso 1 1 calc R . . . .
C38 C 0.5860(3) 0.80606(17) 0.5625(2) 0.0706(8) Uani 1 1 d . U . . .
H38 H 0.554462 0.773704 0.531327 0.085 Uiso 1 1 calc R . . . .
C39 C 0.25329(16) 0.60188(10) 0.81755(13) 0.0351(4) Uani 1 1 d . U . . .
C40 C 0.21268(19) 0.55117(11) 0.85090(15) 0.0440(5) Uani 1 1 d . U . . .
H40 H 0.251978 0.521474 0.880987 0.053 Uiso 1 1 calc R . . . .
C41 C 0.1131(2) 0.54420(13) 0.83978(18) 0.0542(6) Uani 1 1 d . U . . .
H41 H 0.085694 0.509997 0.862453 0.065 Uiso 1 1 calc R . . . .
C42 C 0.0558(2) 0.58797(14) 0.79525(19) 0.0577(7) Uani 1 1 d . U . . .
H42 H -0.010804 0.583416 0.788287 0.069 Uiso 1 1 calc R . . . .
C43 C 0.09528(18) 0.63895(13) 0.76037(17) 0.0484(6) Uani 1 1 d . U . . .
H43 H 0.054902 0.668024 0.730141 0.058 Uiso 1 1 calc R . . . .
C44 C 0.19519(16) 0.64718(11) 0.77011(14) 0.0372(5) Uani 1 1 d . U . . .
C45 C 0.19311(18) 0.74642(11) 0.69182(16) 0.0443(5) Uani 1 1 d . U . . .
H45A H 0.145600 0.764809 0.721469 0.053 Uiso 1 1 calc R . . . .
H45B H 0.162672 0.734645 0.636985 0.053 Uiso 1 1 calc R . . . .
C46 C 0.2893(2) 0.85070(12) 0.77675(17) 0.0489(6) Uani 1 1 d . U . . .
C47 C 0.2928(3) 0.82408(15) 0.8541(2) 0.0715(8) Uani 1 1 d . U . . .
H47 H 0.300464 0.780931 0.860697 0.086 Uiso 1 1 calc R . . . .
C48 C 0.2850(3) 0.86135(19) 0.9211(2) 0.0877(11) Uani 1 1 d . U . . .
H48 H 0.285426 0.843020 0.972365 0.105 Uiso 1 1 calc R . . . .
C49 C 0.2765(3) 0.92537(18) 0.9128(2) 0.0794(10) Uani 1 1 d . U . . .
H49 H 0.272468 0.950420 0.958319 0.095 Uiso 1 1 calc R . . . .
C50 C 0.2739(3) 0.95170(16) 0.8376(2) 0.0802(10) Uani 1 1 d . U . . .
H50 H 0.267998 0.994998 0.831709 0.096 Uiso 1 1 calc R . . . .
C51 C 0.2801(3) 0.91479(14) 0.7697(2) 0.0667(8) Uani 1 1 d . U . . .
H51 H 0.277984 0.933564 0.718517 0.080 Uiso 1 1 calc R . . . .
C52 C 0.2732(2) 0.84846(11) 0.59931(16) 0.0486(6) Uani 1 1 d . U . . .
C53 C 0.1831(3) 0.86304(16) 0.5606(2) 0.0747(9) Uani 1 1 d . U . . .
H53 H 0.129804 0.849612 0.582928 0.090 Uiso 1 1 calc R . . . .
C54 C 0.1696(3) 0.89776(18) 0.4882(3) 0.0936(12) Uani 1 1 d . U . . .
H54 H 0.107616 0.907238 0.462249 0.112 Uiso 1 1 calc R . . . .
C55 C 0.2471(4) 0.91772(18) 0.4556(2) 0.0898(11) Uani 1 1 d . U . . .
H55 H 0.237985 0.939202 0.405888 0.108 Uiso 1 1 calc R . . . .
C56 C 0.3382(3) 0.9065(2) 0.4953(3) 0.0919(11) Uani 1 1 d . U . . .
H56 H 0.391138 0.922621 0.474664 0.110 Uiso 1 1 calc R . . . .
C57 C 0.3513(3) 0.87103(17) 0.5664(2) 0.0750(8) Uani 1 1 d . U . . .
H57 H 0.413435 0.862196 0.592549 0.090 Uiso 1 1 calc R . . . .
N1 N 0.35781(13) 0.61367(8) 0.82864(10) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.40169(15) 0.58636(9) 0.68009(11) 0.0388(4) Uani 1 1 d . . . . .
N3 N 0.49325(14) 0.69963(9) 0.81732(12) 0.0393(4) Uani 1 1 d . . . . .
N4 N 0.24308(14) 0.69376(9) 0.73607(12) 0.0379(4) Uani 1 1 d . . . . .
P1 P 0.34805(5) 0.64616(3) 0.54926(4) 0.04041(15) Uani 1 1 d . . . . .
P2 P 0.56877(5) 0.72781(3) 0.69191(4) 0.04243(15) Uani 1 1 d . . . . .
P3 P 0.29757(5) 0.79911(3) 0.68980(4) 0.04081(15) Uani 1 1 d . . . . .
Sc1 Sc 0.38534(3) 0.67865(2) 0.71857(2) 0.03185(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(3) . ?
C1 C6 1.415(3) . ?
C1 N1 1.476(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 N2 1.375(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.450(3) . ?
C7 P1 1.853(3) . ?
C8 C9 1.387(4) . ?
C8 C13 1.394(4) . ?
C8 P1 1.827(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(4) . ?
C14 C19 1.384(4) . ?
C14 P1 1.812(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(3) . ?
C20 C25 1.414(3) . ?
C20 N1 1.471(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.404(3) . ?
C25 N3 1.371(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N3 1.453(3) . ?
C26 P2 1.854(3) . ?
C27 C28 1.381(4) . ?
C27 C32 1.381(4) . ?
C27 P2 1.828(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.352(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(5) . ?
C33 C38 1.384(5) . ?
C33 P2 1.812(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.413(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.338(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(3) . ?
C39 C44 1.417(3) . ?
C39 N1 1.473(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.368(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.399(3) . ?
C44 N4 1.368(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N4 1.457(3) . ?
C45 P3 1.852(3) . ?
C46 C47 1.389(4) . ?
C46 C51 1.375(4) . ?
C46 P3 1.825(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.355(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(4) . ?
C52 C57 1.384(5) . ?
C52 P3 1.813(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.392(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.356(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.364(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9300 . ?
N1 Sc1 2.3621(18) . ?
N2 Sc1 2.0900(19) . ?
N3 Sc1 2.0907(19) . ?
N4 Sc1 2.089(2) . ?
P1 Sc1 2.8428(7) . ?
P2 Sc1 2.8792(7) . ?
P3 Sc1 2.8546(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.3(2) . . ?
C2 C1 N1 122.7(2) . . ?
C6 C1 N1 115.94(18) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 117.6(2) . . ?
N2 C6 C1 116.67(19) . . ?
N2 C6 C5 125.7(2) . . ?
H7A C7 H7B 109.7 . . ?
N2 C7 H7A 112.1 . . ?
N2 C7 H7B 112.1 . . ?
N2 C7 P1 98.51(15) . . ?
P1 C7 H7A 112.1 . . ?
P1 C7 H7B 112.1 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 P1 118.2(2) . . ?
C13 C8 P1 123.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 116.2(2) . . ?
C19 C14 C15 118.7(3) . . ?
C19 C14 P1 125.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 120.8(2) . . ?
C21 C20 N1 123.0(2) . . ?
C25 C20 N1 116.10(19) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 117.5(2) . . ?
N3 C25 C20 116.21(19) . . ?
N3 C25 C24 126.2(2) . . ?
H26A C26 H26B 109.6 . . ?
N3 C26 H26A 111.9 . . ?
N3 C26 H26B 111.9 . . ?
N3 C26 P2 99.61(16) . . ?
P2 C26 H26A 111.9 . . ?
P2 C26 H26B 111.9 . . ?
C28 C27 P2 123.7(2) . . ?
C32 C27 C28 118.2(3) . . ?
C32 C27 P2 118.0(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.4(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 119.0(3) . . ?
C34 C33 P2 123.1(3) . . ?
C38 C33 P2 117.9(2) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 118.9(4) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.7(4) . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C44 121.1(2) . . ?
C40 C39 N1 123.5(2) . . ?
C44 C39 N1 115.40(19) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 117.3(2) . . ?
N4 C44 C39 116.3(2) . . ?
N4 C44 C43 126.4(2) . . ?
H45A C45 H45B 109.7 . . ?
N4 C45 H45A 112.0 . . ?
N4 C45 H45B 112.0 . . ?
N4 C45 P3 98.92(15) . . ?
P3 C45 H45A 112.0 . . ?
P3 C45 H45B 112.0 . . ?
C47 C46 P3 118.5(2) . . ?
C51 C46 C47 118.2(3) . . ?
C51 C46 P3 123.3(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.4(3) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 120.9(3) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C57 118.3(3) . . ?
C53 C52 P3 124.0(2) . . ?
C57 C52 P3 117.7(2) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(4) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 121.0(4) . . ?
C56 C57 H57 119.5 . . ?
C1 N1 Sc1 104.64(13) . . ?
C20 N1 C1 114.41(16) . . ?
C20 N1 C39 113.12(16) . . ?
C20 N1 Sc1 103.40(12) . . ?
C39 N1 C1 113.43(17) . . ?
C39 N1 Sc1 106.58(12) . . ?
C6 N2 C7 121.29(19) . . ?
C6 N2 Sc1 116.79(14) . . ?
C7 N2 Sc1 117.91(15) . . ?
C25 N3 C26 120.50(19) . . ?
C25 N3 Sc1 115.13(15) . . ?
C26 N3 Sc1 118.19(15) . . ?
C44 N4 C45 122.32(19) . . ?
C44 N4 Sc1 119.21(14) . . ?
C45 N4 Sc1 116.47(15) . . ?
C7 P1 Sc1 77.90(8) . . ?
C8 P1 C7 104.03(12) . . ?
C8 P1 Sc1 120.69(9) . . ?
C14 P1 C7 109.91(13) . . ?
C14 P1 C8 103.34(12) . . ?
C14 P1 Sc1 132.36(9) . . ?
C26 P2 Sc1 77.15(8) . . ?
C27 P2 C26 104.67(13) . . ?
C27 P2 Sc1 118.29(9) . . ?
C33 P2 C26 108.18(13) . . ?
C33 P2 C27 103.99(13) . . ?
C33 P2 Sc1 134.80(10) . . ?
C45 P3 Sc1 76.99(7) . . ?
C46 P3 C45 101.66(13) . . ?
C46 P3 Sc1 119.38(8) . . ?
C52 P3 C45 108.59(12) . . ?
C52 P3 C46 105.64(12) . . ?
C52 P3 Sc1 132.75(9) . . ?
N1 Sc1 P1 125.74(5) . . ?
N1 Sc1 P2 126.11(5) . . ?
N1 Sc1 P3 122.40(5) . . ?
N2 Sc1 N1 73.78(7) . . ?
N2 Sc1 N3 109.67(8) . . ?
N2 Sc1 P1 59.00(5) . . ?
N2 Sc1 P2 98.75(6) . . ?
N2 Sc1 P3 149.41(6) . . ?
N3 Sc1 N1 73.37(7) . . ?
N3 Sc1 P1 144.62(6) . . ?
N3 Sc1 P2 58.95(6) . . ?
N3 Sc1 P3 100.28(6) . . ?
N4 Sc1 N1 73.04(7) . . ?
N4 Sc1 N2 109.89(8) . . ?
N4 Sc1 N3 116.86(8) . . ?
N4 Sc1 P1 98.09(6) . . ?
N4 Sc1 P2 149.77(6) . . ?
N4 Sc1 P3 59.11(5) . . ?
P1 Sc1 P2 88.27(2) . . ?
P1 Sc1 P3 92.74(2) . . ?
P3 Sc1 P2 91.22(2) . . ?

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 1955030'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2019-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C75 H63 N4 P4 Pt1 Sc1)'
_chemical_formula_sum            'C150 H126 N8 P8 Pt2 Sc2'
_chemical_formula_weight         2768.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   17.5350(8)
_cell_length_b                   17.5350(8)
_cell_length_c                   29.2315(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7783.8(8)
_cell_formula_units_Z            1.99998
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            315796
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.701
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                10715
_reflns_number_total             11949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.319(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         11949
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+20.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.681(9)
 0.319(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C27(H27), C34(H34), C44(H44), C22(H22), C30(H30), C25(H25),
 C12(H12), C15(H15), C29(H29), C21(H21), C38(H38), C40(H40), C35(H35), C4(H4),
 C19(H19), C17(H17), C9(H9), C13(H13), C3(H3), C16(H16), C18(H18), C43(H43),
 C24(H24), C23(H23), C37(H37), C42(H42), C41(H41), C36(H36), C10(H10), C11(H11),
  C46(H46), C50(H50), C49(H49), C48(H48), C47(H47), C28(H28)
4.c Fitted hexagon refined as free rotating group:
 C46(C45,C50,C49,C48,C47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.000000 1.000000 0.42181(2) 0.03848(11) Uani 1 3 d S T P . .
Pt2 Pt 0.333333 0.666667 0.58139(2) 0.03940(12) Uani 1 3 d S T P . .
Sc2 Sc 0.333333 0.666667 0.48700(12) 0.0338(7) Uani 1 3 d S T P . .
Sc1 Sc 0.000000 1.000000 0.51577(14) 0.0370(8) Uani 1 3 d S T P . .
P1 P 0.08232(14) 0.93239(14) 0.44448(7) 0.0373(4) Uani 1 1 d . . . . .
P3 P 0.25183(13) 0.73514(13) 0.55858(7) 0.0368(4) Uani 1 1 d . . . . .
P2 P 0.000000 1.000000 0.3371(2) 0.0410(12) Uani 1 3 d S T P . .
P4 P 0.333333 0.666667 0.6667(2) 0.0548(15) Uani 1 3 d S T P . .
N4 N 0.2258(5) 0.6763(5) 0.4713(2) 0.0409(16) Uani 1 1 d . . . . .
C14 C 0.1632(6) 0.9301(6) 0.4061(3) 0.0420(18) Uani 1 1 d . . . . .
C6 C 0.1448(5) 1.0190(5) 0.5739(3) 0.0400(17) Uani 1 1 d . . . . .
N1 N 0.000000 1.000000 0.5963(5) 0.061(4) Uani 1 3 d S TU P . .
C1 C 0.0934(5) 1.0273(5) 0.6083(3) 0.0395(17) Uani 1 1 d . . . . .
N2 N 0.1083(5) 0.9911(5) 0.5319(3) 0.0434(17) Uani 1 1 d . . . . .
C32 C 0.1770(6) 0.6879(7) 0.5085(3) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.126426 0.631659 0.516624 0.057 Uiso 1 1 calc R . . . .
H32B H 0.156051 0.727265 0.498994 0.057 Uiso 1 1 calc R . . . .
C39 C 0.3191(7) 0.8519(7) 0.5412(4) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.2425(6) 0.6415(5) 0.3948(3) 0.0417(17) Uani 1 1 d . . . . .
C8 C 0.0145(7) 0.8152(7) 0.4630(4) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.2315(6) 1.0412(6) 0.5858(3) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.267609 1.036401 0.564058 0.058 Uiso 1 1 calc R . . . .
C2 C 0.1258(6) 1.0582(6) 0.6510(3) 0.0446(18) Uani 1 1 d . . . . .
H2 H 0.090818 1.065703 0.672369 0.054 Uiso 1 1 calc R . . . .
C27 C 0.2072(6) 0.6109(6) 0.3512(3) 0.051(2) Uani 1 1 d . . . . .
H27 H 0.241724 0.604450 0.329117 0.061 Uiso 1 1 calc R . . . .
C34 C 0.1168(8) 0.6601(7) 0.6203(5) 0.065(4) Uani 1 1 d . . . . .
H34 H 0.125628 0.612118 0.618302 0.079 Uiso 1 1 calc R . . . .
C44 C 0.3229(8) 0.8791(7) 0.4958(4) 0.063(3) Uani 1 1 d . . . . .
H44 H 0.288107 0.838499 0.473612 0.076 Uiso 1 1 calc R . . . .
C22 C -0.2135(8) 1.0202(9) 0.3003(4) 0.077(4) Uani 1 1 d . . . . .
H22 H -0.271565 0.994397 0.310219 0.092 Uiso 1 1 calc R . . . .
C30 C 0.1034(6) 0.6278(7) 0.4169(4) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.067670 0.633612 0.438444 0.063 Uiso 1 1 calc R . . . .
C7 C 0.1588(6) 0.9823(7) 0.4948(3) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.181847 0.944567 0.504155 0.060 Uiso 1 1 calc R . . . .
H7B H 0.207915 1.039469 0.486674 0.060 Uiso 1 1 calc R . . . .
C33 C 0.1694(6) 0.7366(6) 0.5973(3) 0.0423(18) Uani 1 1 d . . . . .
C25 C -0.0385(8) 1.0996(8) 0.2731(4) 0.074(3) Uani 1 1 d . . . . .
H25 H 0.019893 1.126075 0.263634 0.089 Uiso 1 1 calc R . . . .
C12 C -0.0909(9) 0.6676(8) 0.4432(6) 0.087(4) Uani 1 1 d . . . . .
H12 H -0.123661 0.626423 0.420774 0.104 Uiso 1 1 calc R . . . .
C15 C 0.1776(7) 0.8589(7) 0.4024(3) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.141897 0.807299 0.418515 0.072 Uiso 1 1 calc R . . . .
C29 C 0.0714(7) 0.5986(8) 0.3731(4) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.014171 0.584467 0.365890 0.078 Uiso 1 1 calc R . . . .
C21 C -0.1558(7) 0.9976(7) 0.3194(3) 0.060(3) Uani 1 1 d . . . . .
H21 H -0.177296 0.953263 0.341340 0.072 Uiso 1 1 calc R . . . .
C38 C 0.1580(7) 0.8089(7) 0.6016(3) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.195344 0.860846 0.586153 0.067 Uiso 1 1 calc R . . . .
C40 C 0.3712(7) 0.9139(7) 0.5742(4) 0.065(3) Uani 1 1 d . . . . .
H40 H 0.369386 0.896322 0.604417 0.078 Uiso 1 1 calc R . . . .
C35 C 0.0482(9) 0.6570(10) 0.6473(5) 0.085(4) Uani 1 1 d . . . . .
H35 H 0.010618 0.605608 0.663069 0.102 Uiso 1 1 calc R . . . .
C4 C 0.2634(7) 1.0705(7) 0.6299(3) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.320581 1.084685 0.637257 0.067 Uiso 1 1 calc R . . . .
C19 C 0.2187(8) 1.0061(7) 0.3826(5) 0.060(3) Uani 1 1 d . . . . .
H19 H 0.211092 1.054798 0.385042 0.072 Uiso 1 1 calc R . . . .
C17 C 0.2975(10) 0.9402(12) 0.3523(5) 0.093(5) Uani 1 1 d . . . . .
H17 H 0.342753 0.943452 0.334224 0.111 Uiso 1 1 calc R . . . .
C9 C 0.0135(8) 0.7891(7) 0.5070(4) 0.065(3) Uani 1 1 d . . . . .
H9 H 0.049945 0.829461 0.528821 0.078 Uiso 1 1 calc R . . . .
C13 C -0.0405(8) 0.7543(7) 0.4316(4) 0.068(3) Uani 1 1 d . . . . .
H13 H -0.043452 0.772378 0.402071 0.082 Uiso 1 1 calc R . . . .
C3 C 0.2113(6) 1.0787(6) 0.6627(3) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.232718 1.097517 0.692072 0.064 Uiso 1 1 calc R . . . .
C16 C 0.2444(9) 0.8643(9) 0.3751(4) 0.078(4) Uani 1 1 d . . . . .
H16 H 0.252951 0.816249 0.372301 0.093 Uiso 1 1 calc R . . . .
C18 C 0.2867(9) 1.0112(10) 0.3549(5) 0.085(4) Uani 1 1 d . . . . .
H18 H 0.323538 1.062320 0.338786 0.102 Uiso 1 1 calc R . . . .
C43 C 0.3780(10) 0.9659(8) 0.4838(5) 0.089(4) Uani 1 1 d . . . . .
H43 H 0.381632 0.983417 0.453485 0.107 Uiso 1 1 calc R . . . .
C24 C -0.0966(9) 1.1215(9) 0.2533(5) 0.090(4) Uani 1 1 d . . . . .
H24 H -0.076206 1.164493 0.230676 0.108 Uiso 1 1 calc R . . . .
C23 C -0.1826(10) 1.0823(10) 0.2660(4) 0.092(4) Uani 1 1 d . . . . .
H23 H -0.220434 1.097327 0.251474 0.110 Uiso 1 1 calc R . . . .
C37 C 0.0914(8) 0.8037(9) 0.6286(4) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.084461 0.852684 0.631783 0.084 Uiso 1 1 calc R . . . .
C42 C 0.4276(10) 1.0264(8) 0.5169(6) 0.099(5) Uani 1 1 d . . . . .
H42 H 0.463255 1.085228 0.508808 0.119 Uiso 1 1 calc R . . . .
C41 C 0.4251(9) 1.0008(8) 0.5624(5) 0.085(4) Uani 1 1 d . . . . .
H41 H 0.459552 1.041984 0.584396 0.102 Uiso 1 1 calc R . . . .
C36 C 0.0360(9) 0.7282(10) 0.6508(5) 0.083(4) Uani 1 1 d . . . . .
H36 H -0.010071 0.724519 0.668214 0.099 Uiso 1 1 calc R . . . .
C10 C -0.0420(11) 0.7023(9) 0.5189(5) 0.092(4) Uani 1 1 d . . . . .
H10 H -0.044087 0.685510 0.549278 0.111 Uiso 1 1 calc R . . . .
C11 C -0.0938(11) 0.6406(9) 0.4875(6) 0.100(5) Uani 1 1 d . . . . .
H11 H -0.129843 0.581979 0.495818 0.120 Uiso 1 1 calc R . . . .
C46 C 0.3716(5) 0.5649(7) 0.7291(3) 0.115(6) Uani 1 1 d . . . . .
H46 H 0.311953 0.534988 0.736316 0.138 Uiso 1 1 calc R . . . .
C45 C 0.4036(5) 0.6302(6) 0.6958(3) 0.070(3) Uani 1 1 d G . . . .
C50 C 0.4927(6) 0.6748(6) 0.6850(3) 0.077(4) Uani 1 1 d G . . . .
H50 H 0.514097 0.718550 0.662691 0.093 Uiso 1 1 calc R . . . .
C49 C 0.5499(5) 0.6542(8) 0.7075(4) 0.113(6) Uani 1 1 d G . . . .
H49 H 0.609509 0.684049 0.700246 0.136 Uiso 1 1 calc R . . . .
C48 C 0.5179(7) 0.5888(9) 0.7408(4) 0.133(8) Uani 1 1 d G . . . .
H48 H 0.556144 0.575017 0.755836 0.159 Uiso 1 1 calc R . . . .
C47 C 0.4288(8) 0.5442(7) 0.7516(4) 0.138(7) Uani 1 1 d G . . . .
H47 H 0.407367 0.500487 0.773871 0.165 Uiso 1 1 calc R . . . .
C20 C -0.0709(6) 1.0355(6) 0.3082(3) 0.0441(19) Uani 1 1 d . . . . .
C28 C 0.1232(8) 0.5904(7) 0.3402(4) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.101324 0.571077 0.310909 0.079 Uiso 1 1 calc R . . . .
N3 N 0.333333 0.666667 0.4072(3) 0.031(2) Uani 1 3 d S T P . .
C31 C 0.1884(6) 0.6484(6) 0.4288(3) 0.0448(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Sc1 2.747(4) . ?
Pt1 P1 2.375(2) 3_465 ?
Pt1 P1 2.375(2) . ?
Pt1 P1 2.375(2) 2_675 ?
Pt1 P2 2.478(6) . ?
Pt2 Sc2 2.759(4) . ?
Pt2 P3 2.376(2) . ?
Pt2 P3 2.376(2) 3_565 ?
Pt2 P3 2.376(2) 2_665 ?
Pt2 P4 2.495(7) . ?
Sc2 P3 3.095(3) 2_665 ?
Sc2 P3 3.095(3) . ?
Sc2 P3 3.095(3) 3_565 ?
Sc2 N4 2.028(8) . ?
Sc2 N4 2.028(8) 2_665 ?
Sc2 N4 2.028(8) 3_565 ?
Sc2 N3 2.333(11) . ?
Sc1 P1 3.089(4) 2_675 ?
Sc1 P1 3.089(4) . ?
Sc1 P1 3.089(4) 3_465 ?
Sc1 N1 2.354(15) . ?
Sc1 N2 2.038(8) 2_675 ?
Sc1 N2 2.038(8) . ?
Sc1 N2 2.038(8) 3_465 ?
P1 C14 1.824(9) . ?
P1 C8 1.867(11) . ?
P1 C7 1.886(9) . ?
P3 C32 1.862(9) . ?
P3 C39 1.851(11) . ?
P3 C33 1.846(8) . ?
P2 C20 1.848(8) . ?
P2 C20 1.848(9) 3_465 ?
P2 C20 1.848(8) 2_675 ?
P4 C45 1.853(13) 3_565 ?
P4 C45 1.853(7) . ?
P4 C45 1.853(14) 2_665 ?
N4 C32 1.460(11) . ?
N4 C31 1.374(11) . ?
C14 C15 1.397(12) . ?
C14 C19 1.378(14) . ?
C6 C1 1.406(11) . ?
C6 N2 1.358(11) . ?
C6 C5 1.410(12) . ?
N1 C1 1.500(9) 3_465 ?
N1 C1 1.500(9) . ?
N1 C1 1.500(8) 2_675 ?
C1 C2 1.364(12) . ?
N2 C7 1.456(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C39 C44 1.401(15) . ?
C39 C40 1.399(15) . ?
C26 C27 1.401(12) . ?
C26 N3 1.470(9) . ?
C26 C31 1.422(12) . ?
C8 C9 1.361(16) . ?
C8 C13 1.372(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.398(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.366(13) . ?
C34 C35 1.418(16) . ?
C44 H44 0.9300 . ?
C44 C43 1.378(15) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(13) . ?
C22 C23 1.376(17) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(14) . ?
C30 C31 1.391(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C33 C38 1.383(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(14) . ?
C25 C20 1.415(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(16) . ?
C12 C11 1.37(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(14) . ?
C29 H29 0.9300 . ?
C29 C28 1.380(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.332(13) . ?
C38 H38 0.9300 . ?
C38 C37 1.376(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(14) . ?
C19 H19 0.9300 . ?
C19 C18 1.407(16) . ?
C17 H17 0.9300 . ?
C17 C16 1.358(19) . ?
C17 C18 1.35(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(17) . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.358(18) . ?
C23 H23 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.353(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.40(2) . ?
C41 H41 0.9300 . ?
C36 H36 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.36(2) . ?
C11 H11 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C46 C47 1.3900 . ?
C45 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 H47 0.9300 . ?
C28 H28 0.9300 . ?

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
P1 Pt1 Sc1 73.80(5) . . ?
P1 Pt1 Sc1 73.80(5) 3_465 . ?
P1 Pt1 Sc1 73.80(5) 2_675 . ?
P1 Pt1 P1 112.53(4) . 2_675 ?
P1 Pt1 P1 112.53(4) 2_675 3_465 ?
P1 Pt1 P1 112.53(4) . 3_465 ?
P1 Pt1 P2 106.20(5) . . ?
P1 Pt1 P2 106.20(5) 2_675 . ?
P1 Pt1 P2 106.20(5) 3_465 . ?
P2 Pt1 Sc1 180.0 . . ?
P3 Pt2 Sc2 73.70(5) 2_665 . ?
P3 Pt2 Sc2 73.70(5) . . ?
P3 Pt2 Sc2 73.70(5) 3_565 . ?
P3 Pt2 P3 112.45(5) 3_565 2_665 ?
P3 Pt2 P3 112.45(5) . 2_665 ?
P3 Pt2 P3 112.45(5) . 3_565 ?
P3 Pt2 P4 106.30(5) . . ?
P3 Pt2 P4 106.30(5) 2_665 . ?
P3 Pt2 P4 106.30(5) 3_565 . ?
P4 Pt2 Sc2 180.0 . . ?
Pt2 Sc2 P3 47.46(7) . 2_665 ?
Pt2 Sc2 P3 47.46(7) . 3_565 ?
Pt2 Sc2 P3 47.46(7) . . ?
P3 Sc2 P3 79.30(10) . 2_665 ?
P3 Sc2 P3 79.30(10) . 3_565 ?
P3 Sc2 P3 79.30(10) 3_565 2_665 ?
N4 Sc2 Pt2 103.1(2) . . ?
N4 Sc2 Pt2 103.1(2) 2_665 . ?
N4 Sc2 Pt2 103.1(2) 3_565 . ?
N4 Sc2 P3 104.0(2) 3_565 . ?
N4 Sc2 P3 59.5(2) 3_565 3_565 ?
N4 Sc2 P3 136.5(2) 3_565 2_665 ?
N4 Sc2 P3 104.0(2) . 2_665 ?
N4 Sc2 P3 59.5(2) 2_665 2_665 ?
N4 Sc2 P3 136.5(2) 2_665 . ?
N4 Sc2 P3 59.5(2) . . ?
N4 Sc2 P3 136.5(2) . 3_565 ?
N4 Sc2 P3 104.0(2) 2_665 3_565 ?
N4 Sc2 N4 115.03(17) . 3_565 ?
N4 Sc2 N4 115.02(17) 3_565 2_665 ?
N4 Sc2 N4 115.03(17) . 2_665 ?
N4 Sc2 N3 76.9(2) 2_665 . ?
N4 Sc2 N3 76.9(2) . . ?
N4 Sc2 N3 76.9(2) 3_565 . ?
N3 Sc2 Pt2 180.0 . . ?
N3 Sc2 P3 132.54(7) . . ?
N3 Sc2 P3 132.54(7) . 3_565 ?
N3 Sc2 P3 132.54(7) . 2_665 ?
Pt1 Sc1 P1 47.58(7) . 2_675 ?
Pt1 Sc1 P1 47.58(7) . . ?
Pt1 Sc1 P1 47.58(7) . 3_465 ?
P1 Sc1 P1 79.48(11) 3_465 . ?
P1 Sc1 P1 79.48(11) 3_465 2_675 ?
P1 Sc1 P1 79.48(11) 2_675 . ?
N1 Sc1 Pt1 180.0 . . ?
N1 Sc1 P1 132.42(7) . . ?
N1 Sc1 P1 132.42(7) . 3_465 ?
N1 Sc1 P1 132.42(7) . 2_675 ?
N2 Sc1 Pt1 103.4(3) 3_465 . ?
N2 Sc1 Pt1 103.4(3) . . ?
N2 Sc1 Pt1 103.4(3) 2_675 . ?
N2 Sc1 P1 104.2(2) 2_675 3_465 ?
N2 Sc1 P1 59.6(2) 2_675 2_675 ?
N2 Sc1 P1 59.6(2) 3_465 3_465 ?
N2 Sc1 P1 136.8(3) 3_465 2_675 ?
N2 Sc1 P1 104.2(2) . 2_675 ?
N2 Sc1 P1 136.8(3) 2_675 . ?
N2 Sc1 P1 136.8(3) . 3_465 ?
N2 Sc1 P1 59.6(2) . . ?
N2 Sc1 P1 104.2(2) 3_465 . ?
N2 Sc1 N1 76.6(3) 3_465 . ?
N2 Sc1 N1 76.6(3) 2_675 . ?
N2 Sc1 N1 76.6(3) . . ?
N2 Sc1 N2 114.81(19) 3_465 2_675 ?
N2 Sc1 N2 114.81(19) 3_465 . ?
N2 Sc1 N2 114.8(2) 2_675 . ?
Pt1 P1 Sc1 58.62(7) . . ?
C14 P1 Pt1 120.8(3) . . ?
C14 P1 Sc1 160.2(3) . . ?
C14 P1 C8 103.2(4) . . ?
C14 P1 C7 96.3(4) . . ?
C8 P1 Pt1 114.8(3) . . ?
C8 P1 Sc1 93.7(3) . . ?
C8 P1 C7 101.4(5) . . ?
C7 P1 Pt1 117.1(3) . . ?
C7 P1 Sc1 69.9(3) . . ?
Pt2 P3 Sc2 58.84(6) . . ?
C32 P3 Pt2 117.7(3) . . ?
C32 P3 Sc2 69.8(3) . . ?
C39 P3 Pt2 115.1(3) . . ?
C39 P3 Sc2 94.6(3) . . ?
C39 P3 C32 101.2(5) . . ?
C33 P3 Pt2 120.6(3) . . ?
C33 P3 Sc2 159.5(3) . . ?
C33 P3 C32 96.0(4) . . ?
C33 P3 C39 102.9(4) . . ?
C20 P2 Pt1 117.1(3) 2_675 . ?
C20 P2 Pt1 117.1(3) . . ?
C20 P2 Pt1 117.1(3) 3_465 . ?
C20 P2 C20 100.9(4) 3_465 2_675 ?
C20 P2 C20 100.9(4) 3_465 . ?
C20 P2 C20 100.9(4) 2_675 . ?
C45 P4 Pt2 117.3(8) 3_565 . ?
C45 P4 Pt2 117.3(7) 2_665 . ?
C45 P4 Pt2 117.3(3) . . ?
C45 P4 C45 100.7(7) 2_665 . ?
C45 P4 C45 100.7(8) 2_665 3_565 ?
C45 P4 C45 100.7(9) 3_565 . ?
C32 N4 Sc2 118.5(6) . . ?
C31 N4 Sc2 118.2(6) . . ?
C31 N4 C32 120.9(8) . . ?
C15 C14 P1 123.9(7) . . ?
C19 C14 P1 117.8(8) . . ?
C19 C14 C15 118.1(9) . . ?
C1 C6 C5 117.0(8) . . ?
N2 C6 C1 118.3(7) . . ?
N2 C6 C5 124.7(8) . . ?
C1 N1 Sc1 103.6(6) 2_675 . ?
C1 N1 Sc1 103.6(6) . . ?
C1 N1 Sc1 103.6(6) 3_465 . ?
C1 N1 C1 114.7(5) 2_675 . ?
C1 N1 C1 114.7(5) 3_465 . ?
C1 N1 C1 114.7(5) 3_465 2_675 ?
C6 C1 N1 116.9(8) . . ?
C2 C1 C6 122.3(8) . . ?
C2 C1 N1 120.8(9) . . ?
C6 N2 Sc1 118.1(6) . . ?
C6 N2 C7 120.7(7) . . ?
C7 N2 Sc1 118.4(6) . . ?
P3 C32 H32A 110.0 . . ?
P3 C32 H32B 110.0 . . ?
N4 C32 P3 108.4(6) . . ?
N4 C32 H32A 110.0 . . ?
N4 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C44 C39 P3 122.2(9) . . ?
C40 C39 P3 118.5(8) . . ?
C40 C39 C44 119.2(11) . . ?
C27 C26 N3 123.0(8) . . ?
C27 C26 C31 118.9(8) . . ?
C31 C26 N3 118.1(7) . . ?
C9 C8 P1 122.6(9) . . ?
C9 C8 C13 118.9(11) . . ?
C13 C8 P1 118.3(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(8) . . ?
C3 C2 H2 119.8 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(10) . . ?
C28 C27 H27 119.1 . . ?
C33 C34 H34 121.5 . . ?
C33 C34 C35 117.0(10) . . ?
C35 C34 H34 121.5 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.3(12) . . ?
C43 C44 H44 119.9 . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C23 C22 C21 117.9(11) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(10) . . ?
C31 C30 H30 119.6 . . ?
P1 C7 H7A 110.2 . . ?
P1 C7 H7B 110.2 . . ?
N2 C7 P1 107.5(6) . . ?
N2 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C34 C33 P3 115.9(7) . . ?
C34 C33 C38 121.3(9) . . ?
C38 C33 P3 122.7(7) . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C20 117.7(11) . . ?
C20 C25 H25 121.1 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.7(13) . . ?
C11 C12 H12 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(10) . . ?
C28 C29 H29 119.5 . . ?
C22 C21 H21 118.1 . . ?
C20 C21 C22 123.8(10) . . ?
C20 C21 H21 118.1 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.9(10) . . ?
C37 C38 H38 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(12) . . ?
C41 C40 H40 119.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.5(12) . . ?
C36 C35 H35 119.3 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(9) . . ?
C3 C4 H4 119.5 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 120.9(11) . . ?
C18 C19 H19 119.5 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 122.1(11) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(12) . . ?
C12 C13 H13 119.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3 120.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(11) . . ?
C17 C16 H16 120.2 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.7(12) . . ?
C17 C18 H18 120.6 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.8(12) . . ?
C42 C43 H43 120.1 . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 122.1(12) . . ?
C23 C24 H24 119.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(11) . . ?
C24 C23 H23 120.1 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(10) . . ?
C36 C37 H37 119.7 . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 120.9(11) . . ?
C41 C42 H42 119.5 . . ?
C40 C41 C42 119.3(12) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(11) . . ?
C37 C36 H36 120.2 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(14) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 H11 121.1 . . ?
C10 C11 C12 117.9(13) . . ?
C10 C11 H11 121.1 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C45 P4 122.8(5) . . ?
C46 C45 C50 120.0 . . ?
C50 C45 P4 117.1(5) . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C25 C20 P2 121.9(7) . . ?
C21 C20 P2 119.5(7) . . ?
C21 C20 C25 118.6(9) . . ?
C27 C28 C29 119.1(10) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C26 N3 Sc2 104.3(5) 2_665 . ?
C26 N3 Sc2 104.3(5) 3_565 . ?
C26 N3 Sc2 104.3(5) . . ?
C26 N3 C26 114.1(4) 3_565 2_665 ?
C26 N3 C26 114.1(4) . 3_565 ?
C26 N3 C26 114.1(4) . 2_665 ?
N4 C31 C26 116.3(7) . . ?
N4 C31 C30 125.3(9) . . ?
C30 C31 C26 118.4(8) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.667 0.067 1093 305 ' '
2 0.667 0.333 0.567 1093 305 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.681(9)
2 0.319(9)

####################################################################### 
# 
# 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_mo_20181115d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1955031'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H6), C57 H48 N4 P3 Pd Sc'
_chemical_formula_sum            'C69 H60 N4 P3 Pd Sc'
_chemical_formula_weight         1189.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7713(7)
_cell_length_b                   13.5609(7)
_cell_length_c                   34.0377(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.025(2)
_cell_angle_gamma                90
_cell_volume                     5862.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            230850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.949
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10935
_reflns_number_total             13516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+6.9447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C65(H65), C64(H64), C69(H69), C68(H68), C67(H67), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C58(H58), C2(H2), C3(H3), C4(H4),
 C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
2.c Fitted hexagon refined as free rotating group:
 C66(C65,C64,C69,C68,C67), C59(C60,C61,C62,C63,C58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C66 C 0.7891(3) 0.2435(3) 0.93284(18) 0.133(2) Uani 1 1 d . . . . .
H66 H 0.725924 0.214456 0.937959 0.160 Uiso 1 1 calc R . . . .
C65 C 0.7942(4) 0.2975(4) 0.89839(15) 0.142(3) Uani 1 1 d G . . . .
H65 H 0.734570 0.304600 0.880459 0.170 Uiso 1 1 calc R . . . .
C64 C 0.8886(6) 0.3408(3) 0.89073(13) 0.140(3) Uani 1 1 d G . . . .
H64 H 0.892083 0.376954 0.867679 0.167 Uiso 1 1 calc R . . . .
C69 C 0.9778(4) 0.3302(3) 0.9175(2) 0.141(3) Uani 1 1 d G . . . .
H69 H 1.040952 0.359164 0.912399 0.170 Uiso 1 1 calc R . . . .
C68 C 0.9726(3) 0.2762(4) 0.95197(16) 0.121(2) Uani 1 1 d G . . . .
H68 H 1.032308 0.269021 0.969899 0.145 Uiso 1 1 calc R . . . .
C67 C 0.8783(5) 0.2328(3) 0.95963(12) 0.1120(19) Uani 1 1 d G . . . .
H67 H 0.874795 0.196666 0.982679 0.134 Uiso 1 1 calc R . . . .
C59 C 0.7428(3) 0.7864(3) 0.47888(19) 0.116(2) Uani 1 1 d . . . . .
H59 H 0.708866 0.725830 0.475455 0.139 Uiso 1 1 calc R . . . .
C60 C 0.7964(4) 0.8250(4) 0.44891(12) 0.125(2) Uani 1 1 d G . . . .
H60 H 0.798395 0.790372 0.425422 0.150 Uiso 1 1 calc R . . . .
C61 C 0.8472(4) 0.9155(5) 0.45403(14) 0.132(3) Uani 1 1 d G . . . .
H61 H 0.883041 0.941407 0.433975 0.159 Uiso 1 1 calc R . . . .
C62 C 0.8442(3) 0.9674(3) 0.48913(19) 0.125(2) Uani 1 1 d G . . . .
H62 H 0.878158 1.027903 0.492561 0.150 Uiso 1 1 calc R . . . .
C63 C 0.7906(4) 0.9287(4) 0.51911(13) 0.127(2) Uani 1 1 d G . . . .
H63 H 0.788630 0.963363 0.542594 0.152 Uiso 1 1 calc R . . . .
C58 C 0.7399(3) 0.8382(4) 0.51399(15) 0.115(2) Uani 1 1 d G . . . .
H58 H 0.703984 0.812327 0.534042 0.138 Uiso 1 1 calc R . . . .
C1 C 0.8334(2) 0.2374(2) 0.64011(8) 0.0345(6) Uani 1 1 d . . . . .
C2 C 0.8644(2) 0.1415(2) 0.63506(10) 0.0472(8) Uani 1 1 d . . . . .
H2 H 0.854865 0.113124 0.610065 0.057 Uiso 1 1 calc R . . . .
C3 C 0.9099(3) 0.0863(3) 0.66687(12) 0.0594(10) Uani 1 1 d . . . . .
H3 H 0.931295 0.021665 0.663234 0.071 Uiso 1 1 calc R . . . .
C4 C 0.9226(3) 0.1285(3) 0.70356(12) 0.0566(9) Uani 1 1 d . . . . .
H4 H 0.952992 0.091977 0.724901 0.068 Uiso 1 1 calc R . . . .
C5 C 0.8913(2) 0.2242(2) 0.70954(10) 0.0449(7) Uani 1 1 d . . . . .
H5 H 0.901237 0.251022 0.734812 0.054 Uiso 1 1 calc R . . . .
C6 C 0.8447(2) 0.2820(2) 0.67814(8) 0.0335(6) Uani 1 1 d . . . . .
C7 C 0.8105(2) 0.4202(2) 0.72069(8) 0.0381(7) Uani 1 1 d . . . . .
H7A H 0.882810 0.436428 0.730060 0.046 Uiso 1 1 calc R . . . .
H7B H 0.784702 0.373466 0.738993 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8218(2) 0.6325(2) 0.71115(8) 0.0355(6) Uani 1 1 d . . . . .
C9 C 0.8935(3) 0.6211(3) 0.68354(11) 0.0514(8) Uani 1 1 d . . . . .
H9 H 0.898746 0.560867 0.670836 0.062 Uiso 1 1 calc R . . . .
C10 C 0.9573(3) 0.6990(3) 0.67478(13) 0.0674(11) Uani 1 1 d . . . . .
H10 H 1.004526 0.691152 0.656011 0.081 Uiso 1 1 calc R . . . .
C11 C 0.9508(3) 0.7884(3) 0.69391(13) 0.0651(11) Uani 1 1 d . . . . .
H11 H 0.994806 0.840192 0.688493 0.078 Uiso 1 1 calc R . . . .
C12 C 0.8797(3) 0.8005(3) 0.72073(11) 0.0604(10) Uani 1 1 d . . . . .
H12 H 0.874661 0.860967 0.733304 0.072 Uiso 1 1 calc R . . . .
C13 C 0.8148(3) 0.7232(2) 0.72934(10) 0.0484(8) Uani 1 1 d . . . . .
H13 H 0.766202 0.732398 0.747525 0.058 Uiso 1 1 calc R . . . .
C14 C 0.7079(2) 0.5451(2) 0.77057(8) 0.0390(7) Uani 1 1 d . . . . .
C15 C 0.6081(3) 0.5382(3) 0.78172(10) 0.0565(9) Uani 1 1 d . . . . .
H15 H 0.550851 0.533986 0.762532 0.068 Uiso 1 1 calc R . . . .
C16 C 0.5918(4) 0.5376(3) 0.82138(13) 0.0777(13) Uani 1 1 d . . . . .
H16 H 0.523901 0.532396 0.828731 0.093 Uiso 1 1 calc R . . . .
C17 C 0.6757(4) 0.5445(3) 0.84954(11) 0.0755(13) Uani 1 1 d . . . . .
H17 H 0.665016 0.542557 0.876139 0.091 Uiso 1 1 calc R . . . .
C18 C 0.7751(4) 0.5544(3) 0.83886(10) 0.0703(12) Uani 1 1 d . . . . .
H18 H 0.831815 0.561179 0.858178 0.084 Uiso 1 1 calc R . . . .
C19 C 0.7917(3) 0.5543(3) 0.79966(9) 0.0559(9) Uani 1 1 d . . . . .
H19 H 0.859791 0.560584 0.792569 0.067 Uiso 1 1 calc R . . . .
C20 C 0.7058(2) 0.2443(2) 0.58024(8) 0.0331(6) Uani 1 1 d . . . . .
C21 C 0.7303(3) 0.1995(2) 0.54610(9) 0.0449(7) Uani 1 1 d . . . . .
H21 H 0.798982 0.201600 0.539418 0.054 Uiso 1 1 calc R . . . .
C22 C 0.6529(3) 0.1509(3) 0.52152(10) 0.0528(9) Uani 1 1 d . . . . .
H22 H 0.669468 0.121667 0.498255 0.063 Uiso 1 1 calc R . . . .
C23 C 0.5523(3) 0.1466(2) 0.53182(10) 0.0491(8) Uani 1 1 d . . . . .
H23 H 0.500762 0.113124 0.515673 0.059 Uiso 1 1 calc R . . . .
C24 C 0.5262(2) 0.1915(2) 0.56603(9) 0.0409(7) Uani 1 1 d . . . . .
H24 H 0.457504 0.187017 0.572593 0.049 Uiso 1 1 calc R . . . .
C25 C 0.6011(2) 0.24358(19) 0.59097(8) 0.0325(6) Uani 1 1 d . . . . .
C26 C 0.4733(2) 0.2994(2) 0.63408(8) 0.0365(6) Uani 1 1 d . . . . .
H26A H 0.452708 0.234685 0.642623 0.044 Uiso 1 1 calc R . . . .
H26B H 0.426020 0.318289 0.611140 0.044 Uiso 1 1 calc R . . . .
C27 C 0.4980(2) 0.3169(2) 0.71916(9) 0.0405(7) Uani 1 1 d . . . . .
C28 C 0.5803(3) 0.2501(3) 0.72146(11) 0.0589(10) Uani 1 1 d . . . . .
H28 H 0.615083 0.237084 0.699338 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6110(4) 0.2022(3) 0.75715(13) 0.0789(13) Uani 1 1 d . . . . .
H29 H 0.666913 0.158004 0.758860 0.095 Uiso 1 1 calc R . . . .
C30 C 0.5590(4) 0.2201(4) 0.78965(12) 0.0817(14) Uani 1 1 d . . . . .
H30 H 0.579242 0.187237 0.813221 0.098 Uiso 1 1 calc R . . . .
C31 C 0.4787(4) 0.2850(3) 0.78762(11) 0.0765(13) Uani 1 1 d . . . . .
H31 H 0.443842 0.296838 0.809809 0.092 Uiso 1 1 calc R . . . .
C32 C 0.4480(3) 0.3340(3) 0.75279(10) 0.0576(9) Uani 1 1 d . . . . .
H32 H 0.392913 0.379117 0.751843 0.069 Uiso 1 1 calc R . . . .
C33 C 0.3218(2) 0.4026(2) 0.67301(8) 0.0373(6) Uani 1 1 d . . . . .
C34 C 0.2572(2) 0.3209(3) 0.67264(11) 0.0534(9) Uani 1 1 d . . . . .
H34 H 0.287379 0.258417 0.674410 0.064 Uiso 1 1 calc R . . . .
C35 C 0.1493(3) 0.3297(3) 0.66970(12) 0.0617(10) Uani 1 1 d . . . . .
H35 H 0.107500 0.273460 0.669613 0.074 Uiso 1 1 calc R . . . .
C36 C 0.1043(3) 0.4189(4) 0.66698(16) 0.0851(15) Uani 1 1 d . . . . .
H36 H 0.031373 0.424886 0.664980 0.102 Uiso 1 1 calc R . . . .
C37 C 0.1658(4) 0.5005(4) 0.6672(2) 0.126(3) Uani 1 1 d . . . . .
H37 H 0.134471 0.562474 0.665247 0.151 Uiso 1 1 calc R . . . .
C38 C 0.2751(3) 0.4928(3) 0.67019(16) 0.0817(14) Uani 1 1 d . . . . .
H38 H 0.316257 0.549436 0.670272 0.098 Uiso 1 1 calc R . . . .
C39 C 0.8602(2) 0.3578(2) 0.58759(8) 0.0337(6) Uani 1 1 d . . . . .
C40 C 0.9534(2) 0.3200(3) 0.57712(10) 0.0493(8) Uani 1 1 d . . . . .
H40 H 0.969989 0.254088 0.582104 0.059 Uiso 1 1 calc R . . . .
C41 C 1.0227(3) 0.3798(3) 0.55913(11) 0.0603(10) Uani 1 1 d . . . . .
H41 H 1.085223 0.353926 0.551788 0.072 Uiso 1 1 calc R . . . .
C42 C 0.9986(3) 0.4771(3) 0.55227(11) 0.0575(9) Uani 1 1 d . . . . .
H42 H 1.045375 0.517270 0.540445 0.069 Uiso 1 1 calc R . . . .
C43 C 0.9056(2) 0.5162(2) 0.56273(9) 0.0444(7) Uani 1 1 d . . . . .
H43 H 0.890633 0.582464 0.557808 0.053 Uiso 1 1 calc R . . . .
C44 C 0.8335(2) 0.4579(2) 0.58061(8) 0.0333(6) Uani 1 1 d . . . . .
C45 C 0.7138(2) 0.5952(2) 0.58719(9) 0.0372(6) Uani 1 1 d . . . . .
H45A H 0.704706 0.611562 0.559300 0.045 Uiso 1 1 calc R . . . .
H45B H 0.770464 0.635390 0.599902 0.045 Uiso 1 1 calc R . . . .
C46 C 0.4873(2) 0.5900(2) 0.56981(8) 0.0370(6) Uani 1 1 d . . . . .
C47 C 0.4046(3) 0.5319(3) 0.57841(10) 0.0543(9) Uani 1 1 d . . . . .
H47 H 0.402222 0.509089 0.604069 0.065 Uiso 1 1 calc R . . . .
C48 C 0.3245(3) 0.5067(3) 0.54931(13) 0.0737(12) Uani 1 1 d . . . . .
H48 H 0.268892 0.467169 0.555370 0.088 Uiso 1 1 calc R . . . .
C49 C 0.3284(4) 0.5409(3) 0.51145(12) 0.0725(12) Uani 1 1 d . . . . .
H49 H 0.274669 0.524946 0.491877 0.087 Uiso 1 1 calc R . . . .
C50 C 0.4097(3) 0.5975(3) 0.50250(10) 0.0624(11) Uani 1 1 d . . . . .
H50 H 0.411922 0.619762 0.476753 0.075 Uiso 1 1 calc R . . . .
C51 C 0.4892(3) 0.6225(2) 0.53113(9) 0.0485(8) Uani 1 1 d . . . . .
H51 H 0.544757 0.661386 0.524601 0.058 Uiso 1 1 calc R . . . .
C52 C 0.5947(2) 0.75470(19) 0.60991(8) 0.0317(6) Uani 1 1 d . . . . .
C53 C 0.6802(3) 0.8006(2) 0.63099(10) 0.0487(8) Uani 1 1 d . . . . .
H53 H 0.731758 0.762315 0.645029 0.058 Uiso 1 1 calc R . . . .
C54 C 0.6901(3) 0.9017(3) 0.63148(12) 0.0610(10) Uani 1 1 d . . . . .
H54 H 0.747969 0.930922 0.645760 0.073 Uiso 1 1 calc R . . . .
C55 C 0.6151(3) 0.9593(3) 0.61104(12) 0.0625(10) Uani 1 1 d . . . . .
H55 H 0.622349 1.027505 0.611085 0.075 Uiso 1 1 calc R . . . .
C56 C 0.5296(3) 0.9160(3) 0.59058(11) 0.0596(10) Uani 1 1 d . . . . .
H56 H 0.478176 0.955038 0.576899 0.071 Uiso 1 1 calc R . . . .
C57 C 0.5187(3) 0.8140(2) 0.59000(10) 0.0459(7) Uani 1 1 d . . . . .
H57 H 0.459736 0.785440 0.576119 0.055 Uiso 1 1 calc R . . . .
N1 N 0.78444(17) 0.29745(16) 0.60724(6) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.80595(18) 0.37653(17) 0.68156(6) 0.0351(5) Uani 1 1 d . . . . .
N3 N 0.58068(17) 0.29662(17) 0.62397(7) 0.0339(5) Uani 1 1 d . . . . .
N4 N 0.73927(18) 0.49162(16) 0.59238(7) 0.0320(5) Uani 1 1 d . . . . .
P1 P 0.72814(5) 0.53398(6) 0.71840(2) 0.03231(15) Uani 1 1 d . . . . .
P2 P 0.46479(5) 0.39083(6) 0.67464(2) 0.03286(16) Uani 1 1 d . . . . .
P3 P 0.58980(6) 0.61967(5) 0.60975(2) 0.03045(15) Uani 1 1 d . . . . .
Pd1 Pd 0.57714(2) 0.53196(2) 0.67057(2) 0.03023(6) Uani 1 1 d . . . . .
Sc1 Sc 0.68706(4) 0.40979(4) 0.63749(2) 0.02804(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C59 C58 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C58 1.3900 . ?
C58 H58 0.9300 . ?
C1 C2 1.376(4) . ?
C1 C6 1.423(4) . ?
C1 N1 1.469(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(4) . ?
C6 N2 1.383(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.453(4) . ?
C7 P1 1.865(3) . ?
C8 C9 1.388(4) . ?
C8 C13 1.385(4) . ?
C8 P1 1.826(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(4) . ?
C14 C19 1.386(4) . ?
C14 P1 1.827(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(4) . ?
C20 C25 1.423(4) . ?
C20 N1 1.476(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(4) . ?
C25 N3 1.381(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N3 1.449(3) . ?
C26 P2 1.867(3) . ?
C27 C28 1.385(5) . ?
C27 C32 1.388(4) . ?
C27 P2 1.829(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.348(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(4) . ?
C33 C38 1.359(5) . ?
C33 P2 1.829(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.338(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(4) . ?
C39 C44 1.414(4) . ?
C39 N1 1.479(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.369(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.400(4) . ?
C44 N4 1.386(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N4 1.449(3) . ?
C45 P3 1.861(3) . ?
C46 C47 1.373(5) . ?
C46 C51 1.391(4) . ?
C46 P3 1.831(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.353(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.373(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(4) . ?
C52 C57 1.382(4) . ?
C52 P3 1.832(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.368(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.365(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(5) . ?
C57 H57 0.9300 . ?
N1 Sc1 2.280(2) . ?
N2 Sc1 2.069(2) . ?
N3 Sc1 2.069(2) . ?
N4 Sc1 2.061(2) . ?
P1 Pd1 2.3897(7) . ?
P2 Pd1 2.4047(8) . ?
P3 Pd1 2.4076(7) . ?
P3 Sc1 3.2076(8) . ?
Pd1 Sc1 2.5129(5) . ?

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
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C69 C64 C65 120.0 . . ?
C69 C64 H64 120.0 . . ?
C64 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 C62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C59 C58 H58 120.0 . . ?
C63 C58 C59 120.0 . . ?
C63 C58 H58 120.0 . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 N1 122.3(3) . . ?
C6 C1 N1 116.8(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 116.7(3) . . ?
N2 C6 C1 117.9(2) . . ?
N2 C6 C5 125.4(3) . . ?
H7A C7 H7B 108.3 . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
N2 C7 P1 109.29(18) . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
C9 C8 P1 119.9(2) . . ?
C13 C8 C9 118.6(3) . . ?
C13 C8 P1 121.1(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 118.6(3) . . ?
C15 C14 P1 119.6(2) . . ?
C19 C14 P1 121.6(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C25 121.1(3) . . ?
C21 C20 N1 122.8(3) . . ?
C25 C20 N1 116.1(2) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 116.6(3) . . ?
N3 C25 C20 117.9(2) . . ?
N3 C25 C24 125.5(3) . . ?
H26A C26 H26B 108.3 . . ?
N3 C26 H26A 109.9 . . ?
N3 C26 H26B 109.9 . . ?
N3 C26 P2 108.86(19) . . ?
P2 C26 H26A 109.9 . . ?
P2 C26 H26B 109.9 . . ?
C28 C27 C32 118.4(3) . . ?
C28 C27 P2 120.9(2) . . ?
C32 C27 P2 120.4(3) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C34 C33 P2 121.6(2) . . ?
C38 C33 C34 117.7(3) . . ?
C38 C33 P2 120.6(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 120.0(4) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C44 120.9(3) . . ?
C40 C39 N1 122.3(3) . . ?
C44 C39 N1 116.8(2) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 117.2(3) . . ?
N4 C44 C39 118.0(2) . . ?
N4 C44 C43 124.8(3) . . ?
H45A C45 H45B 108.4 . . ?
N4 C45 H45A 110.1 . . ?
N4 C45 H45B 110.1 . . ?
N4 C45 P3 108.18(19) . . ?
P3 C45 H45A 110.1 . . ?
P3 C45 H45B 110.1 . . ?
C47 C46 C51 118.3(3) . . ?
C47 C46 P3 118.3(2) . . ?
C51 C46 P3 123.4(3) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(3) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C53 C52 P3 118.3(2) . . ?
C57 C52 C53 117.8(3) . . ?
C57 C52 P3 123.9(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(3) . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 120.5(3) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C1 N1 C20 114.3(2) . . ?
C1 N1 C39 113.8(2) . . ?
C1 N1 Sc1 103.61(16) . . ?
C20 N1 C39 115.0(2) . . ?
C20 N1 Sc1 103.86(15) . . ?
C39 N1 Sc1 104.36(15) . . ?
C6 N2 C7 118.3(2) . . ?
C6 N2 Sc1 112.51(18) . . ?
C7 N2 Sc1 122.11(18) . . ?
C25 N3 C26 118.1(2) . . ?
C25 N3 Sc1 113.06(17) . . ?
C26 N3 Sc1 122.91(18) . . ?
C44 N4 C45 118.4(2) . . ?
C44 N4 Sc1 113.37(17) . . ?
C45 N4 Sc1 121.80(18) . . ?
C7 P1 Pd1 115.50(9) . . ?
C8 P1 C7 103.67(14) . . ?
C8 P1 C14 103.45(14) . . ?
C8 P1 Pd1 114.16(9) . . ?
C14 P1 C7 99.45(13) . . ?
C14 P1 Pd1 118.45(10) . . ?
C26 P2 Pd1 113.85(9) . . ?
C27 P2 C26 102.86(14) . . ?
C27 P2 Pd1 113.33(10) . . ?
C33 P2 C26 99.86(13) . . ?
C33 P2 C27 102.53(13) . . ?
C33 P2 Pd1 121.91(10) . . ?
C45 P3 Pd1 113.80(9) . . ?
C45 P3 Sc1 69.11(9) . . ?
C46 P3 C45 103.17(14) . . ?
C46 P3 C52 104.09(13) . . ?
C46 P3 Pd1 115.00(10) . . ?
C46 P3 Sc1 104.37(9) . . ?
C52 P3 C45 98.56(13) . . ?
C52 P3 Pd1 119.78(9) . . ?
C52 P3 Sc1 150.91(9) . . ?
Pd1 P3 Sc1 50.758(16) . . ?
P1 Pd1 P2 114.43(3) . . ?
P1 Pd1 P3 117.25(3) . . ?
P1 Pd1 Sc1 82.18(2) . . ?
P2 Pd1 P3 122.48(3) . . ?
P2 Pd1 Sc1 82.29(2) . . ?
P3 Pd1 Sc1 81.34(2) . . ?
N1 Sc1 P3 132.28(6) . . ?
N1 Sc1 Pd1 179.08(6) . . ?
N2 Sc1 N1 77.77(8) . . ?
N2 Sc1 N3 114.48(10) . . ?
N2 Sc1 P3 129.71(7) . . ?
N2 Sc1 Pd1 102.76(7) . . ?
N3 Sc1 N1 77.32(9) . . ?
N3 Sc1 P3 111.57(7) . . ?
N3 Sc1 Pd1 101.77(7) . . ?
N4 Sc1 N1 77.81(8) . . ?
N4 Sc1 N2 112.78(10) . . ?
N4 Sc1 N3 119.33(9) . . ?
N4 Sc1 P3 56.54(6) . . ?
N4 Sc1 Pd1 102.62(6) . . ?
Pd1 Sc1 P3 47.905(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
