#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:12:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178740 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/51/4085175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4085175
loop_
_publ_author_name
'Zhou, Jiliang'
'Li, Tengfei'
'Maron, Laurent'
'Leng, Xuebing'
'Chen, Yaofeng'
_publ_section_title
;
 A Scandium Complex Bearing Both Methylidene and Phosphinidene Ligands:
 Synthesis, Structure, and Reactivity
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              470
_journal_paper_doi               10.1021/om500997j
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C71 H101 N4 P Sc2, C3 H7'
_chemical_formula_sum            'C74 H108 N4 P Sc2'
_chemical_formula_weight         1174.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.123(3)
_cell_length_b                   13.2323(13)
_cell_length_c                   24.521(2)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.18
_cell_volume                     7333.6(13)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51453
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.664
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0787 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8617.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       plate
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14370
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0865P)²+4.6413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10398
_reflns_number_total             14370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500997j_si_002.cif
_cod_data_source_block           dm13434
_cod_depositor_comments
'Adding full bibliography for 4085175--4085180.cif.'
_cod_original_cell_volume        7333.5(12)
_cod_database_code               4085175
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sc1-C71 \\sim Sc2-C71
 with sigma of 0.01
3. Rigid bond restraints
 Sc2, C71
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C46 \\sim C44: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C56 \\sim C57 \\sim C58: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C46) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C71) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C41(H41), C44(H44), C53(H53),
 C56(H56), C65(H65), C68(H68)
5.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51), C61(H61), C62(H62),
  C63(H63)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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'
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
Sc1 Sc 0.25826(2) 0.51193(4) 0.66467(2) 0.02112(13) Uani 1 1 d . .
Sc2 Sc 0.22477(2) 0.53151(4) 0.78375(2) 0.02647(15) Uani 1 1 d . U
P1 P 0.31311(3) 0.58447(6) 0.76835(3) 0.02596(18) Uani 1 1 d . .
N1 N 0.25541(9) 0.59561(17) 0.58685(10) 0.0218(5) Uani 1 1 d . .
N2 N 0.27714(9) 0.37952(17) 0.62580(10) 0.0218(5) Uani 1 1 d . .
N3 N 0.15794(9) 0.61634(17) 0.79602(10) 0.0229(5) Uani 1 1 d . .
N4 N 0.24393(10) 0.45831(17) 0.86990(10) 0.0247(5) Uani 1 1 d . .
C1 C 0.27872(16) 0.6289(3) 0.50029(14) 0.0381(7) Uani 1 1 d . .
H1A H 0.2451 0.6757 0.4871 0.057 Uiso 1 1 calc GR .
H1B H 0.2749 0.5863 0.4661 0.057 Uiso 1 1 calc GR .
H1C H 0.3156 0.6676 0.5147 0.057 Uiso 1 1 calc GR .
C2 C 0.27944(12) 0.5628(2) 0.55126(12) 0.0254(6) Uani 1 1 d . .
C3 C 0.30507(12) 0.4672(2) 0.55587(12) 0.0268(6) Uani 1 1 d . .
H3 H 0.3288 0.4601 0.5347 0.032 Uiso 1 1 calc R .
C4 C 0.30124(12) 0.3809(2) 0.58657(12) 0.0238(6) Uani 1 1 d . .
C5 C 0.32534(14) 0.2841(2) 0.57265(14) 0.0356(7) Uani 1 1 d . .
H5A H 0.3640 0.2688 0.6060 0.053 Uiso 1 1 calc GR .
H5B H 0.3296 0.2925 0.5351 0.053 Uiso 1 1 calc GR .
H5C H 0.2979 0.2284 0.5678 0.053 Uiso 1 1 calc GR .
C6 C 0.22705(12) 0.6941(2) 0.57500(12) 0.0235(6) Uani 1 1 d . .
C7 C 0.26083(12) 0.7831(2) 0.59236(12) 0.0256(6) Uani 1 1 d . .
C8 C 0.23094(13) 0.8748(2) 0.58028(13) 0.0290(6) Uani 1 1 d . .
H8 H 0.2531 0.9357 0.5921 0.035 Uiso 1 1 calc R .
C9 C 0.17021(14) 0.8800(2) 0.55176(13) 0.0327(7) Uani 1 1 d . .
H9 H 0.1510 0.9439 0.5430 0.039 Uiso 1 1 calc R .
C10 C 0.13722(13) 0.7920(2) 0.53593(14) 0.0332(7) Uani 1 1 d . .
H10 H 0.0953 0.7960 0.5167 0.040 Uiso 1 1 calc R .
C11 C 0.16445(12) 0.6977(2) 0.54771(13) 0.0288(6) Uani 1 1 d . .
C12 C 0.12743(13) 0.6022(2) 0.52980(15) 0.0363(7) Uani 1 1 d . .
H12 H 0.1509 0.5479 0.5587 0.044 Uiso 1 1 calc R .
C13 C 0.06894(17) 0.6123(3) 0.5350(3) 0.0771(15) Uani 1 1 d . U
H13A H 0.0768 0.6388 0.5751 0.116 Uiso 1 1 calc GR .
H13B H 0.0501 0.5458 0.5295 0.116 Uiso 1 1 calc GR .
H13C H 0.0426 0.6586 0.5037 0.116 Uiso 1 1 calc GR .
C14 C 0.1175(2) 0.5687(3) 0.46637(18) 0.0729(14) Uani 1 1 d . .
H14A H 0.0966 0.6221 0.4371 0.109 Uiso 1 1 calc GR .
H14B H 0.0937 0.5068 0.4553 0.109 Uiso 1 1 calc GR .
H14C H 0.1558 0.5558 0.4661 0.109 Uiso 1 1 calc GR .
C15 C 0.32822(13) 0.7842(2) 0.62387(14) 0.0331(7) Uani 1 1 d . .
H15 H 0.3426 0.7135 0.6246 0.040 Uiso 1 1 calc R .
C16 C 0.34986(15) 0.8203(3) 0.68971(14) 0.0434(8) Uani 1 1 d . .
H16A H 0.3369 0.8901 0.6899 0.065 Uiso 1 1 calc GR .
H16B H 0.3932 0.8173 0.7104 0.065 Uiso 1 1 calc GR .
H16C H 0.3333 0.7767 0.7108 0.065 Uiso 1 1 calc GR .
C17 C 0.35473(15) 0.8510(3) 0.59088(16) 0.0438(8) Uani 1 1 d . .
H17A H 0.3385 0.8309 0.5482 0.066 Uiso 1 1 calc GR .
H17B H 0.3978 0.8429 0.6097 0.066 Uiso 1 1 calc GR .
H17C H 0.3448 0.9218 0.5936 0.066 Uiso 1 1 calc GR .
C18 C 0.25840(13) 0.2823(2) 0.63895(13) 0.0258(6) Uani 1 1 d . .
C19 C 0.20004(13) 0.2514(2) 0.60115(14) 0.0305(6) Uani 1 1 d . .
C20 C 0.18110(17) 0.1582(3) 0.61221(17) 0.0451(8) Uani 1 1 d . .
H20 H 0.1421 0.1356 0.5869 0.054 Uiso 1 1 calc R .
C21 C 0.21817(19) 0.0982(3) 0.65949(18) 0.0529(10) Uani 1 1 d . .
H21 H 0.2048 0.0340 0.6659 0.064 Uiso 1 1 calc R .
C22 C 0.27431(17) 0.1304(3) 0.69746(16) 0.0449(8) Uani 1 1 d . .
H22 H 0.2988 0.0894 0.7308 0.054 Uiso 1 1 calc R .
C23 C 0.29586(14) 0.2227(2) 0.68761(13) 0.0311(7) Uani 1 1 d . .
C24 C 0.35889(14) 0.2538(2) 0.72976(13) 0.0338(7) Uani 1 1 d . .
H24 H 0.3684 0.3169 0.7134 0.041 Uiso 1 1 calc R .
C25 C 0.36535(16) 0.2758(3) 0.79309(14) 0.0432(8) Uani 1 1 d . .
H25A H 0.3382 0.3303 0.7913 0.065 Uiso 1 1 calc GR .
H25B H 0.4061 0.2965 0.8191 0.065 Uiso 1 1 calc GR .
H25C H 0.3559 0.2149 0.8098 0.065 Uiso 1 1 calc GR .
C26 C 0.40325(18) 0.1712(3) 0.73230(18) 0.0565(10) Uani 1 1 d . .
H26A H 0.3984 0.1118 0.7536 0.085 Uiso 1 1 calc GR .
H26B H 0.4437 0.1971 0.7539 0.085 Uiso 1 1 calc GR .
H26C H 0.3958 0.1520 0.6910 0.085 Uiso 1 1 calc GR .
C27 C 0.15787(13) 0.3156(2) 0.54811(14) 0.0328(7) Uani 1 1 d . .
H27 H 0.1737 0.3862 0.5551 0.039 Uiso 1 1 calc R .
C28 C 0.15678(16) 0.2792(3) 0.48857(15) 0.0477(9) Uani 1 1 d . .
H28A H 0.1959 0.2889 0.4897 0.072 Uiso 1 1 calc GR .
H28B H 0.1273 0.3179 0.4548 0.072 Uiso 1 1 calc GR .
H28C H 0.1465 0.2072 0.4830 0.072 Uiso 1 1 calc GR .
C29 C 0.09597(15) 0.3196(3) 0.54372(18) 0.0470(9) Uani 1 1 d . .
H29A H 0.0780 0.2523 0.5339 0.071 Uiso 1 1 calc GR .
H29B H 0.0720 0.3673 0.5119 0.071 Uiso 1 1 calc GR .
H29C H 0.0977 0.3418 0.5826 0.071 Uiso 1 1 calc GR .
C30 C 0.11971(15) 0.7165(2) 0.85626(15) 0.0384(8) Uani 1 1 d . .
H30A H 0.1320 0.7828 0.8480 0.058 Uiso 1 1 calc GR .
H30B H 0.1227 0.7158 0.8975 0.058 Uiso 1 1 calc GR .
H30C H 0.0787 0.7035 0.8271 0.058 Uiso 1 1 calc GR .
C31 C 0.15933(12) 0.6357(2) 0.85043(13) 0.0256(6) Uani 1 1 d . .
C32 C 0.19483(13) 0.5843(2) 0.90326(12) 0.0264(6) Uani 1 1 d . .
H32 H 0.1963 0.6129 0.9394 0.032 Uiso 1 1 calc R .
C33 C 0.22904(13) 0.4961(2) 0.91144(12) 0.0254(6) Uani 1 1 d . .
C34 C 0.24609(15) 0.4435(2) 0.97125(13) 0.0354(7) Uani 1 1 d . .
H34A H 0.2438 0.3701 0.9650 0.053 Uiso 1 1 calc GR .
H34B H 0.2190 0.4638 0.9883 0.053 Uiso 1 1 calc GR .
H34C H 0.2866 0.4622 0.9993 0.053 Uiso 1 1 calc GR .
C35 C 0.10884(12) 0.6578(2) 0.74291(12) 0.0264(6) Uani 1 1 d . .
C36 C 0.05716(13) 0.5990(3) 0.71401(14) 0.0353(7) Uani 1 1 d . .
C37 C 0.01006(14) 0.6404(3) 0.66310(16) 0.0473(9) Uani 1 1 d . .
H37 H -0.0253 0.6024 0.6432 0.057 Uiso 1 1 calc R .
C38 C 0.01367(15) 0.7341(3) 0.64130(16) 0.0505(9) Uani 1 1 d . .
H38 H -0.0192 0.7610 0.6073 0.061 Uiso 1 1 calc R .
C39 C 0.06460(14) 0.7884(3) 0.66864(15) 0.0433(8) Uani 1 1 d . .
H39 H 0.0672 0.8523 0.6523 0.052 Uiso 1 1 calc R .
C40 C 0.11317(12) 0.7528(2) 0.72016(13) 0.0295(6) Uani 1 1 d . .
C41 C 0.16821(13) 0.8181(2) 0.74846(13) 0.0309(7) Uani 1 1 d . .
H41 H 0.1968 0.7841 0.7864 0.037 Uiso 1 1 calc R .
C42 C 0.19745(15) 0.8267(3) 0.70539(15) 0.0413(8) Uani 1 1 d . .
H42A H 0.2096 0.7594 0.6984 0.062 Uiso 1 1 calc GR .
H42B H 0.2322 0.8706 0.7235 0.062 Uiso 1 1 calc GR .
H42C H 0.1692 0.8554 0.6667 0.062 Uiso 1 1 calc GR .
C43 C 0.15493(16) 0.9233(3) 0.76533(18) 0.0498(9) Uani 1 1 d . .
H43A H 0.1276 0.9586 0.7286 0.075 Uiso 1 1 calc GR .
H43B H 0.1918 0.9618 0.7848 0.075 Uiso 1 1 calc GR .
H43C H 0.1369 0.9168 0.7934 0.075 Uiso 1 1 calc GR .
C44 C 0.05200(16) 0.4945(3) 0.73711(17) 0.0471(9) Uani 1 1 d . .
H44 H 0.0928 0.4729 0.7659 0.056 Uiso 1 1 calc R .
C45 C 0.0286(2) 0.4167(3) 0.6865(2) 0.0701(13) Uani 1 1 d . .
H45A H -0.0115 0.4355 0.6573 0.105 Uiso 1 1 calc GR .
H45B H 0.0278 0.3501 0.7036 0.105 Uiso 1 1 calc GR .
H45C H 0.0545 0.4145 0.6660 0.105 Uiso 1 1 calc GR .
C46 C 0.0157(3) 0.4966(4) 0.7719(3) 0.1002(17) Uani 1 1 d . U
H46A H 0.0325 0.5458 0.8050 0.150 Uiso 1 1 calc GR .
H46B H 0.0157 0.4294 0.7888 0.150 Uiso 1 1 calc GR .
H46C H -0.0251 0.5160 0.7448 0.150 Uiso 1 1 calc GR .
C47 C 0.27389(14) 0.3615(2) 0.88267(13) 0.0298(7) Uani 1 1 d . .
C48 C 0.23965(16) 0.2757(2) 0.85323(15) 0.0387(8) Uani 1 1 d . .
C49 C 0.26806(18) 0.1815(2) 0.86810(18) 0.0469(9) Uani 1 1 d . .
H49 H 0.2462 0.1223 0.8497 0.056 Uiso 1 1 calc R .
C50 C 0.3263(2) 0.1727(3) 0.90840(18) 0.0505(10) Uani 1 1 d . .
H50 H 0.3439 0.1076 0.9182 0.061 Uiso 1 1 calc R .
C51 C 0.35951(17) 0.2570(2) 0.93486(15) 0.0406(8) Uani 1 1 d . .
H51 H 0.4002 0.2497 0.9618 0.049 Uiso 1 1 calc R .
C52 C 0.33399(15) 0.3541(2) 0.92248(14) 0.0334(7) Uani 1 1 d . .
C53 C 0.37303(14) 0.4447(2) 0.95204(14) 0.0362(7) Uani 1 1 d . .
H53 H 0.3469 0.5053 0.9438 0.043 Uiso 1 1 calc R .
C54 C 0.41628(15) 0.4642(3) 0.92417(15) 0.0436(8) Uani 1 1 d . .
H54A H 0.4442 0.4077 0.9339 0.065 Uiso 1 1 calc GR .
H54B H 0.4381 0.5269 0.9408 0.065 Uiso 1 1 calc GR .
H54C H 0.3941 0.4704 0.8801 0.065 Uiso 1 1 calc GR .
C55 C 0.40811(17) 0.4341(3) 1.02097(15) 0.0517(10) Uani 1 1 d . .
H55A H 0.3808 0.4199 1.0389 0.078 Uiso 1 1 calc GR .
H55B H 0.4294 0.4971 1.0379 0.078 Uiso 1 1 calc GR .
H55C H 0.4365 0.3785 1.0302 0.078 Uiso 1 1 calc GR .
C56 C 0.17553(16) 0.2842(3) 0.80816(15) 0.0407(8) Uani 1 1 d . .
H56 H 0.1693 0.3556 0.7932 0.049 Uiso 1 1 calc R .
C57 C 0.1579(2) 0.2164(4) 0.7520(2) 0.0809(15) Uani 1 1 d . U
H57A H 0.1871 0.2236 0.7358 0.121 Uiso 1 1 calc GR .
H57B H 0.1188 0.2366 0.7211 0.121 Uiso 1 1 calc GR .
H57C H 0.1566 0.1458 0.7634 0.121 Uiso 1 1 calc GR .
C58 C 0.1342(2) 0.2669(5) 0.8375(2) 0.0834(15) Uani 1 1 d . U
H58A H 0.1379 0.1969 0.8517 0.125 Uiso 1 1 calc GR .
H58B H 0.0933 0.2798 0.8078 0.125 Uiso 1 1 calc GR .
H58C H 0.1447 0.3129 0.8720 0.125 Uiso 1 1 calc GR .
C59 C 0.38388(12) 0.6505(2) 0.80908(12) 0.0263(6) Uani 1 1 d . .
C60 C 0.38684(13) 0.7415(2) 0.84076(12) 0.0297(6) Uani 1 1 d . .
C61 C 0.44024(14) 0.7930(3) 0.86801(15) 0.0400(8) Uani 1 1 d . .
H61 H 0.4421 0.8546 0.8886 0.048 Uiso 1 1 calc R .
C62 C 0.49050(15) 0.7565(3) 0.86570(17) 0.0494(9) Uani 1 1 d . .
H62 H 0.5266 0.7930 0.8843 0.059 Uiso 1 1 calc R .
C63 C 0.48813(14) 0.6667(3) 0.83623(15) 0.0425(8) Uani 1 1 d . .
H63 H 0.5232 0.6414 0.8355 0.051 Uiso 1 1 calc R .
C64 C 0.43592(12) 0.6122(2) 0.80755(12) 0.0305(7) Uani 1 1 d . .
C65 C 0.43565(13) 0.5151(2) 0.77457(13) 0.0326(7) Uani 1 1 d . .
H65 H 0.4018 0.4733 0.7729 0.039 Uiso 1 1 calc R .
C66 C 0.42432(15) 0.5371(3) 0.70912(14) 0.0428(8) Uani 1 1 d . .
H66A H 0.3880 0.5770 0.6891 0.064 Uiso 1 1 calc GR .
H66B H 0.4199 0.4732 0.6873 0.064 Uiso 1 1 calc GR .
H66C H 0.4578 0.5751 0.7090 0.064 Uiso 1 1 calc GR .
C67 C 0.49189(15) 0.4517(3) 0.80625(17) 0.0479(9) Uani 1 1 d . .
H67A H 0.5254 0.4874 0.8047 0.072 Uiso 1 1 calc GR .
H67B H 0.4865 0.3864 0.7857 0.072 Uiso 1 1 calc GR .
H67C H 0.4998 0.4407 0.8486 0.072 Uiso 1 1 calc GR .
C68 C 0.33290(14) 0.7822(2) 0.84583(14) 0.0338(7) Uani 1 1 d . .
H68 H 0.2976 0.7637 0.8076 0.041 Uiso 1 1 calc R .
C69 C 0.32556(16) 0.7315(3) 0.89813(15) 0.0441(8) Uani 1 1 d . .
H69A H 0.3246 0.6579 0.8930 0.066 Uiso 1 1 calc GR .
H69B H 0.2885 0.7540 0.8983 0.066 Uiso 1 1 calc GR .
H69C H 0.3589 0.7499 0.9366 0.066 Uiso 1 1 calc GR .
C70 C 0.33220(17) 0.8973(3) 0.85239(19) 0.0537(10) Uani 1 1 d . .
H70A H 0.3633 0.9175 0.8919 0.081 Uiso 1 1 calc GR .
H70B H 0.2936 0.9186 0.8493 0.081 Uiso 1 1 calc GR .
H70C H 0.3392 0.9295 0.8201 0.081 Uiso 1 1 calc GR .
C71 C 0.18372(17) 0.4844(3) 0.68661(16) 0.0477(8) Uani 1 1 d . U
H71A H 0.1720 0.4124 0.6818 0.057 Uiso 1 1 calc R .
H71B H 0.1490 0.5267 0.6618 0.057 Uiso 1 1 calc R .
C72 C 0.49637(17) 0.4552(3) 0.47975(17) 0.0555(10) Uani 1 1 d . .
H72A H 0.4571 0.4599 0.4445 0.067 Uiso 1 1 calc R .
H72B H 0.4965 0.3931 0.5024 0.067 Uiso 1 1 calc R .
C73 C 0.54272(19) 0.4440(4) 0.4564(2) 0.0724(13) Uani 1 1 d . .
H73A H 0.5413 0.5043 0.4319 0.087 Uiso 1 1 calc R .
H73B H 0.5822 0.4422 0.4915 0.087 Uiso 1 1 calc R .
C74 C 0.5358(3) 0.3512(5) 0.4184(2) 0.0953(18) Uani 1 1 d . .
H74A H 0.5325 0.2915 0.4403 0.143 Uiso 1 1 calc GR .
H74B H 0.5704 0.3442 0.4101 0.143 Uiso 1 1 calc GR .
H74C H 0.5001 0.3576 0.3801 0.143 Uiso 1 1 calc GR .
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'
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
P1 Sc1 Sc2 47.61(2) .
N1 Sc1 Sc2 142.28(6) .
N1 Sc1 P1 119.27(6) .
N1 Sc1 C71 126.43(13) .
N2 Sc1 Sc2 129.26(6) .
N2 Sc1 P1 129.52(6) .
N2 Sc1 N1 87.42(9) .
N2 Sc1 C71 110.61(11) .
C71 Sc1 Sc2 40.55(9) .
C71 Sc1 P1 87.97(9) .
P1 Sc2 Sc1 47.29(2) .
N3 Sc2 Sc1 131.71(6) .
N3 Sc2 P1 132.26(7) .
N3 Sc2 N4 87.23(9) .
N3 Sc2 C71 105.68(12) .
N4 Sc2 Sc1 140.36(6) .
N4 Sc2 P1 115.77(7) .
N4 Sc2 C71 135.60(12) .
C71 Sc2 Sc1 39.70(8) .
C71 Sc2 P1 86.81(8) .
Sc1 P1 Sc2 85.10(3) .
C59 P1 Sc1 135.25(9) .
C59 P1 Sc2 139.59(9) .
C2 N1 Sc1 123.84(18) .
C2 N1 C6 119.0(2) .
C6 N1 Sc1 117.16(16) .
C4 N2 Sc1 124.36(18) .
C4 N2 C18 117.5(2) .
C18 N2 Sc1 117.94(16) .
C31 N3 Sc2 123.78(18) .
C31 N3 C35 117.4(2) .
C35 N3 Sc2 118.75(16) .
C33 N4 Sc2 124.06(19) .
C33 N4 C47 117.5(2) .
C47 N4 Sc2 118.48(17) .
H1A C1 H1B 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
C2 C1 H1C 109.5 .
N1 C2 C1 120.3(3) .
N1 C2 C3 124.4(2) .
C3 C2 C1 115.2(3) .
C2 C3 H3 114.9 .
C4 C3 C2 130.2(3) .
C4 C3 H3 114.9 .
N2 C4 C3 123.8(2) .
N2 C4 C5 119.9(3) .
C3 C4 C5 116.2(2) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5B 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C7 C6 N1 120.9(2) .
C7 C6 C11 120.9(3) .
C11 C6 N1 118.1(2) .
C6 C7 C15 123.5(3) .
C8 C7 C6 118.0(3) .
C8 C7 C15 118.5(3) .
C7 C8 H8 119.0 .
C9 C8 C7 121.9(3) .
C9 C8 H8 119.0 .
C8 C9 H9 120.1 .
C8 C9 C10 119.8(3) .
C10 C9 H9 120.1 .
C9 C10 H10 119.4 .
C9 C10 C11 121.1(3) .
C11 C10 H10 119.4 .
C6 C11 C12 121.5(3) .
C10 C11 C6 118.2(3) .
C10 C11 C12 120.2(3) .
C11 C12 H12 107.2 .
C11 C12 C13 113.1(3) .
C11 C12 C14 110.1(3) .
C13 C12 H12 107.2 .
C14 C12 H12 107.2 .
C14 C12 C13 111.9(3) .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C7 C15 H15 108.2 .
C7 C15 C16 109.9(3) .
C7 C15 C17 112.3(2) .
C16 C15 H15 108.2 .
C17 C15 H15 108.2 .
C17 C15 C16 109.8(3) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17B 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 N2 117.1(2) .
C23 C18 N2 121.8(3) .
C23 C18 C19 121.1(3) .
C18 C19 C27 122.3(3) .
C20 C19 C18 118.4(3) .
C20 C19 C27 119.4(3) .
C19 C20 H20 119.6 .
C21 C20 C19 120.8(3) .
C21 C20 H20 119.6 .
C20 C21 H21 119.7 .
C22 C21 C20 120.5(3) .
C22 C21 H21 119.7 .
C21 C22 H22 119.6 .
C21 C22 C23 120.9(3) .
C23 C22 H22 119.6 .
C18 C23 C22 118.2(3) .
C18 C23 C24 122.7(3) .
C22 C23 C24 119.0(3) .
C23 C24 H24 108.2 .
C23 C24 C26 110.8(3) .
C25 C24 C23 111.2(3) .
C25 C24 H24 108.2 .
C25 C24 C26 110.0(3) .
C26 C24 H24 108.2 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C19 C27 H27 107.4 .
C28 C27 C19 110.8(3) .
C28 C27 H27 107.4 .
C29 C27 C19 112.9(3) .
C29 C27 H27 107.4 .
C29 C27 C28 110.8(3) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28B 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29B 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C31 C30 H30A 109.5 .
C31 C30 H30B 109.5 .
C31 C30 H30C 109.5 .
N3 C31 C30 119.8(3) .
N3 C31 C32 124.1(3) .
C32 C31 C30 116.1(2) .
C31 C32 H32 115.1 .
C31 C32 C33 129.9(3) .
C33 C32 H32 115.1 .
N4 C33 C32 124.1(2) .
N4 C33 C34 121.2(3) .
C32 C33 C34 114.7(2) .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C36 C35 N3 118.5(3) .
C40 C35 N3 120.8(2) .
C40 C35 C36 120.7(3) .
C35 C36 C44 121.6(3) .
C37 C36 C35 117.7(3) .
C37 C36 C44 120.7(3) .
C36 C37 H37 119.1 .
C38 C37 C36 121.8(3) .
C38 C37 H37 119.1 .
C37 C38 H38 120.2 .
C39 C38 C37 119.6(3) .
C39 C38 H38 120.2 .
C38 C39 H39 119.1 .
C38 C39 C40 121.9(3) .
C40 C39 H39 119.1 .
C35 C40 C39 118.2(3) .
C35 C40 C41 122.9(2) .
C39 C40 C41 118.9(3) .
C40 C41 H41 108.1 .
C40 C41 C42 110.0(3) .
C40 C41 C43 112.3(3) .
C42 C41 H41 108.1 .
C43 C41 H41 108.1 .
C43 C41 C42 110.2(3) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C36 C44 H44 107.2 .
C45 C44 C36 112.2(3) .
C45 C44 H44 107.2 .
C46 C44 C36 111.5(3) .
C46 C44 H44 107.2 .
C46 C44 C45 111.3(4) .
C44 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
C44 C45 H45C 109.5 .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C44 C46 H46A 109.5 .
C44 C46 H46B 109.5 .
C44 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C48 C47 N4 117.1(3) .
C52 C47 N4 120.9(3) .
C52 C47 C48 122.0(3) .
C47 C48 C56 122.0(3) .
C49 C48 C47 116.9(3) .
C49 C48 C56 121.1(3) .
C48 C49 H49 119.1 .
C50 C49 C48 121.7(3) .
C50 C49 H49 119.1 .
C49 C50 H50 119.7 .
C49 C50 C51 120.7(3) .
C51 C50 H50 119.7 .
C50 C51 H51 119.6 .
C50 C51 C52 120.9(3) .
C52 C51 H51 119.6 .
C47 C52 C51 117.7(3) .
C47 C52 C53 123.7(3) .
C51 C52 C53 118.6(3) .
C52 C53 H53 107.8 .
C52 C53 C54 110.8(3) .
C52 C53 C55 113.2(3) .
C54 C53 H53 107.8 .
C55 C53 H53 107.8 .
C55 C53 C54 109.1(3) .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54B 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C53 C55 H55A 109.5 .
C53 C55 H55B 109.5 .
C53 C55 H55C 109.5 .
H55A C55 H55B 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C48 C56 H56 106.6 .
C48 C56 C57 114.2(3) .
C48 C56 C58 112.0(3) .
C57 C56 H56 106.6 .
C58 C56 H56 106.6 .
C58 C56 C57 110.4(4) .
C56 C57 H57A 109.5 .
C56 C57 H57B 109.5 .
C56 C57 H57C 109.5 .
H57A C57 H57B 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C56 C58 H58A 109.5 .
C56 C58 H58B 109.5 .
C56 C58 H58C 109.5 .
H58A C58 H58B 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C60 C59 P1 120.6(2) .
C60 C59 C64 119.3(3) .
C64 C59 P1 120.1(2) .
C59 C60 C68 120.9(3) .
C61 C60 C59 119.3(3) .
C61 C60 C68 119.8(3) .
C60 C61 H61 119.4 .
C62 C61 C60 121.3(3) .
C62 C61 H61 119.4 .
C61 C62 H62 120.2 .
C61 C62 C63 119.6(3) .
C63 C62 H62 120.2 .
C62 C63 H63 119.1 .
C62 C63 C64 121.9(3) .
C64 C63 H63 119.1 .
C59 C64 C65 121.8(3) .
C63 C64 C59 118.7(3) .
C63 C64 C65 119.5(3) .
C64 C65 H65 107.3 .
C64 C65 C66 110.7(3) .
C64 C65 C67 113.9(3) .
C66 C65 H65 107.3 .
C66 C65 C67 110.1(3) .
C67 C65 H65 107.3 .
C65 C66 H66A 109.5 .
C65 C66 H66B 109.5 .
C65 C66 H66C 109.5 .
H66A C66 H66B 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C65 C67 H67A 109.5 .
C65 C67 H67B 109.5 .
C65 C67 H67C 109.5 .
H67A C67 H67B 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C60 C68 H68 107.2 .
C60 C68 C69 110.7(3) .
C60 C68 C70 114.5(3) .
C69 C68 H68 107.2 .
C69 C68 C70 109.7(3) .
C70 C68 H68 107.2 .
C68 C69 H69A 109.5 .
C68 C69 H69B 109.5 .
C68 C69 H69C 109.5 .
H69A C69 H69B 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C68 C70 H70A 109.5 .
C68 C70 H70B 109.5 .
C68 C70 H70C 109.5 .
H70A C70 H70B 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
Sc1 C71 Sc2 99.76(14) .
Sc1 C71 H71A 111.8 .
Sc1 C71 H71B 111.8 .
Sc2 C71 H71A 111.8 .
Sc2 C71 H71B 111.8 .
H71A C71 H71B 109.5 .
C72 C72 H72A 108.3 3_666
C72 C72 H72B 108.3 3_666
C72 C72 C73 115.8(5) 3_666
H72A C72 H72B 107.4 .
C73 C72 H72A 108.3 .
C73 C72 H72B 108.3 .
C72 C73 H73A 108.6 .
C72 C73 H73B 108.6 .
H73A C73 H73B 107.6 .
C74 C73 C72 114.5(4) .
C74 C73 H73A 108.6 .
C74 C73 H73B 108.6 .
C73 C74 H74A 109.5 .
C73 C74 H74B 109.5 .
C73 C74 H74C 109.5 .
H74A C74 H74B 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 Sc2 3.3831(7) .
Sc1 P1 2.4950(9) .
Sc1 N1 2.180(2) .
Sc1 N2 2.144(2) .
Sc1 C71 2.193(3) .
Sc2 P1 2.5080(9) .
Sc2 N3 2.147(2) .
Sc2 N4 2.178(2) .
Sc2 C71 2.232(3) .
P1 C59 1.836(3) .
N1 C2 1.332(4) .
N1 C6 1.452(3) .
N2 C4 1.342(3) .
N2 C18 1.454(4) .
N3 C31 1.344(3) .
N3 C35 1.455(4) .
N4 C33 1.327(3) .
N4 C47 1.449(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C2 1.519(4) .
C2 C3 1.401(4) .
C3 H3 0.9500 .
C3 C4 1.395(4) .
C4 C5 1.518(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.405(4) .
C6 C11 1.416(4) .
C7 C8 1.389(4) .
C7 C15 1.524(4) .
C8 H8 0.9500 .
C8 C9 1.375(4) .
C9 H9 0.9500 .
C9 C10 1.383(4) .
C10 H10 0.9500 .
C10 C11 1.392(4) .
C11 C12 1.516(4) .
C12 H12 1.0000 .
C12 C13 1.535(5) .
C12 C14 1.529(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15 1.0000 .
C15 C16 1.538(5) .
C15 C17 1.533(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.410(4) .
C18 C23 1.397(4) .
C19 C20 1.390(4) .
C19 C27 1.528(4) .
C20 H20 0.9500 .
C20 C21 1.378(5) .
C21 H21 0.9500 .
C21 C22 1.375(5) .
C22 H22 0.9500 .
C22 C23 1.399(5) .
C23 C24 1.522(4) .
C24 H24 1.0000 .
C24 C25 1.518(4) .
C24 C26 1.543(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27 1.0000 .
C27 C28 1.526(5) .
C27 C29 1.512(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 C31 1.510(4) .
C31 C32 1.388(4) .
C32 H32 0.9500 .
C32 C33 1.411(4) .
C33 C34 1.507(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.410(4) .
C35 C40 1.399(4) .
C36 C37 1.403(5) .
C36 C44 1.522(5) .
C37 H37 0.9500 .
C37 C38 1.368(6) .
C38 H38 0.9500 .
C38 C39 1.362(5) .
C39 H39 0.9500 .
C39 C40 1.400(4) .
C40 C41 1.517(4) .
C41 H41 1.0000 .
C41 C42 1.532(4) .
C41 C43 1.530(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44 1.0000 .
C44 C45 1.518(5) .
C44 C46 1.498(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.417(4) .
C47 C52 1.398(5) .
C48 C49 1.403(5) .
C48 C56 1.508(5) .
C49 H49 0.9500 .
C49 C50 1.366(6) .
C50 H50 0.9500 .
C50 C51 1.375(5) .
C51 H51 0.9500 .
C51 C52 1.409(4) .
C52 C53 1.518(5) .
C53 H53 1.0000 .
C53 C54 1.537(5) .
C53 C55 1.534(4) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56 1.0000 .
C56 C57 1.538(5) .
C56 C58 1.517(6) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.417(4) .
C59 C64 1.418(4) .
C60 C61 1.389(4) .
C60 C68 1.513(4) .
C61 H61 0.9500 .
C61 C62 1.376(5) .
C62 H62 0.9500 .
C62 C63 1.378(5) .
C63 H63 0.9500 .
C63 C64 1.389(4) .
C64 C65 1.517(4) .
C65 H65 1.0000 .
C65 C66 1.531(4) .
C65 C67 1.532(4) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68 1.0000 .
C68 C69 1.528(5) .
C68 C70 1.532(5) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C72 1.505(8) 3_666
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 C73 1.513(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73 C74 1.504(7) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Sc1 P1 C59 C60 130.99(19) .
Sc1 P1 C59 C64 -47.1(3) .
Sc1 N1 C2 C1 -176.2(2) .
Sc1 N1 C2 C3 5.7(4) .
Sc1 N1 C6 C7 100.7(3) .
Sc1 N1 C6 C11 -76.8(3) .
Sc1 N2 C4 C3 -14.8(4) .
Sc1 N2 C4 C5 166.3(2) .
Sc1 N2 C18 C19 86.2(3) .
Sc1 N2 C18 C23 -92.5(3) .
Sc2 P1 C59 C60 -45.0(3) .
Sc2 P1 C59 C64 136.91(19) .
Sc2 N3 C31 C30 164.6(2) .
Sc2 N3 C31 C32 -16.6(4) .
Sc2 N3 C35 C36 91.2(3) .
Sc2 N3 C35 C40 -87.4(3) .
Sc2 N4 C33 C32 5.3(4) .
Sc2 N4 C33 C34 -177.3(2) .
Sc2 N4 C47 C48 -76.5(3) .
Sc2 N4 C47 C52 103.6(3) .
P1 C59 C60 C61 -176.0(2) .
P1 C59 C60 C68 4.7(4) .
P1 C59 C64 C63 176.7(2) .
P1 C59 C64 C65 -2.1(4) .
N1 C2 C3 C4 14.8(5) .
N1 C6 C7 C8 -179.3(2) .
N1 C6 C7 C15 0.4(4) .
N1 C6 C11 C10 -179.5(3) .
N1 C6 C11 C12 -1.4(4) .
N2 C18 C19 C20 179.3(3) .
N2 C18 C19 C27 0.6(4) .
N2 C18 C23 C22 179.5(3) .
N2 C18 C23 C24 -0.9(4) .
N3 C31 C32 C33 -9.9(5) .
N3 C35 C36 C37 179.6(3) .
N3 C35 C36 C44 0.0(4) .
N3 C35 C40 C39 179.5(3) .
N3 C35 C40 C41 0.2(4) .
N4 C47 C48 C49 -176.8(3) .
N4 C47 C48 C56 2.9(4) .
N4 C47 C52 C51 177.2(3) .
N4 C47 C52 C53 -3.8(4) .
C1 C2 C3 C4 -163.4(3) .
C2 N1 C6 C7 -77.4(3) .
C2 N1 C6 C11 105.1(3) .
C2 C3 C4 N2 -9.9(5) .
C2 C3 C4 C5 169.1(3) .
C4 N2 C18 C19 -89.1(3) .
C4 N2 C18 C23 92.3(3) .
C6 N1 C2 C1 1.8(4) .
C6 N1 C2 C3 -176.3(2) .
C6 C7 C8 C9 -0.6(4) .
C6 C7 C15 C16 -111.0(3) .
C6 C7 C15 C17 126.4(3) .
C6 C11 C12 C13 148.0(3) .
C6 C11 C12 C14 -86.1(4) .
C7 C6 C11 C10 3.0(4) .
C7 C6 C11 C12 -178.9(3) .
C7 C8 C9 C10 1.9(5) .
C8 C7 C15 C16 68.7(3) .
C8 C7 C15 C17 -53.9(4) .
C8 C9 C10 C11 -0.8(5) .
C9 C10 C11 C6 -1.6(5) .
C9 C10 C11 C12 -179.8(3) .
C10 C11 C12 C13 -33.9(5) .
C10 C11 C12 C14 92.0(4) .
C11 C6 C7 C8 -1.9(4) .
C11 C6 C7 C15 177.8(3) .
C15 C7 C8 C9 179.7(3) .
C18 N2 C4 C3 160.2(3) .
C18 N2 C4 C5 -18.7(4) .
C18 C19 C20 C21 0.9(5) .
C18 C19 C27 C28 98.0(3) .
C18 C19 C27 C29 -137.1(3) .
C18 C23 C24 C25 112.6(3) .
C18 C23 C24 C26 -124.7(3) .
C19 C18 C23 C22 1.0(4) .
C19 C18 C23 C24 -179.4(3) .
C19 C20 C21 C22 1.3(6) .
C20 C19 C27 C28 -80.6(4) .
C20 C19 C27 C29 44.3(4) .
C20 C21 C22 C23 -2.5(6) .
C21 C22 C23 C18 1.4(5) .
C21 C22 C23 C24 -178.3(3) .
C22 C23 C24 C25 -67.8(4) .
C22 C23 C24 C26 54.9(4) .
C23 C18 C19 C20 -2.1(4) .
C23 C18 C19 C27 179.2(3) .
C27 C19 C20 C21 179.6(3) .
C30 C31 C32 C33 168.9(3) .
C31 N3 C35 C36 -90.3(3) .
C31 N3 C35 C40 91.1(3) .
C31 C32 C33 N4 16.2(5) .
C31 C32 C33 C34 -161.4(3) .
C33 N4 C47 C48 102.5(3) .
C33 N4 C47 C52 -77.4(3) .
C35 N3 C31 C30 -13.8(4) .
C35 N3 C31 C32 165.0(3) .
C35 C36 C37 C38 0.7(5) .
C35 C36 C44 C45 -132.1(3) .
C35 C36 C44 C46 102.2(4) .
C35 C40 C41 C42 112.3(3) .
C35 C40 C41 C43 -124.5(3) .
C36 C35 C40 C39 0.9(4) .
C36 C35 C40 C41 -178.4(3) .
C36 C37 C38 C39 1.4(6) .
C37 C36 C44 C45 48.3(4) .
C37 C36 C44 C46 -77.4(5) .
C37 C38 C39 C40 -2.3(6) .
C38 C39 C40 C35 1.2(5) .
C38 C39 C40 C41 -179.4(3) .
C39 C40 C41 C42 -67.0(4) .
C39 C40 C41 C43 56.1(4) .
C40 C35 C36 C37 -1.8(4) .
C40 C35 C36 C44 178.6(3) .
C44 C36 C37 C38 -179.7(3) .
C47 N4 C33 C32 -173.6(3) .
C47 N4 C33 C34 3.8(4) .
C47 C48 C49 C50 -0.9(5) .
C47 C48 C56 C57 138.6(4) .
C47 C48 C56 C58 -95.1(4) .
C47 C52 C53 C54 -107.9(3) .
C47 C52 C53 C55 129.1(3) .
C48 C47 C52 C51 -2.8(4) .
C48 C47 C52 C53 176.3(3) .
C48 C49 C50 C51 -1.5(6) .
C49 C48 C56 C57 -41.8(5) .
C49 C48 C56 C58 84.6(4) .
C49 C50 C51 C52 1.9(5) .
C50 C51 C52 C47 0.2(5) .
C50 C51 C52 C53 -178.9(3) .
C51 C52 C53 C54 71.2(3) .
C51 C52 C53 C55 -51.8(4) .
C52 C47 C48 C49 3.1(4) .
C52 C47 C48 C56 -177.2(3) .
C56 C48 C49 C50 179.4(3) .
C59 C60 C61 C62 -1.1(5) .
C59 C60 C68 C69 83.5(3) .
C59 C60 C68 C70 -151.9(3) .
C59 C64 C65 C66 91.6(3) .
C59 C64 C65 C67 -143.6(3) .
C60 C59 C64 C63 -1.4(4) .
C60 C59 C64 C65 179.8(3) .
C60 C61 C62 C63 -0.5(5) .
C61 C60 C68 C69 -95.8(3) .
C61 C60 C68 C70 28.8(4) .
C61 C62 C63 C64 1.2(6) .
C62 C63 C64 C59 -0.2(5) .
C62 C63 C64 C65 178.6(3) .
C63 C64 C65 C66 -87.2(3) .
C63 C64 C65 C67 37.6(4) .
C64 C59 C60 C61 2.0(4) .
C64 C59 C60 C68 -177.2(3) .
C68 C60 C61 C62 178.2(3) .
C72 C72 C73 C74 177.3(4) 3_666
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 0.805 -0.038 0.094 15 0 ' '
2 0.000 0.000 0.500 235 56 ' '
3 0.195 0.038 0.906 15 0 ' '
4 0.535 0.036 0.196 14 1 ' '
5 0.000 0.500 0.000 235 56 ' '
6 0.195 0.462 0.406 15 0 ' '
7 0.535 0.464 0.696 14 1 ' '
8 0.805 0.538 0.594 15 0 ' '
9 0.465 0.536 0.304 14 1 ' '
10 0.465 0.964 0.804 14 1 ' '
