#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:21:29 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569611.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_1569611
loop_
_publ_author_name
'Jiang, Wen'
'Kong, Feng'
'Del Rosal, Iker'
'Li, Meng'
'Wang, Kai'
'Maron, Laurent'
'Zhang, Lixin'
_publ_section_title
;
 A binuclear guanidinate yttrium carbyne complex: unique reactivity toward
 unsaturated C-N, C-O and C-S bonds.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              9154
_journal_page_last               9160
_journal_paper_doi               10.1039/d3sc03483f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C91 H120 Al2 N6 S Y2'
_chemical_formula_sum            'C91 H120 Al2 N6 S Y2'
_chemical_formula_weight         1561.76
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.485(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.210(3)
_cell_length_b                   22.124(3)
_cell_length_c                   26.122(4)
_cell_measurement_reflns_used    8177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.18
_cell_volume                     10091(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.486
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         17844
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0634
_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)+(0.0981P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8800
_reflns_number_total             17844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           a60308a
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569611
_shelx_shelxl_version_number     2018/3
_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.
;
_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 H(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 H7A-H7B = H7B-H7C = H7C-H7A
 1.57 with sigma of 0.02
 C7-H7A = C7-H7B = C7-H7C
 0.96 with sigma of 0.02
 H5C-H5B = H5B-H5A = H5A-H5C
 1.57 with sigma of 0.02
 C5-H5C = C5-H5B = C5-H5A
 0.96 with sigma of 0.02
 H4A-H4B = H4B-H4C = H4C-H4A
 1.57 with sigma of 0.02
 C4-H4A = C4-H4B = C4-H4C
 0.96 with sigma of 0.02
 H2A-H2C = H2C-H2B = H2B-H2A
 1.57 with sigma of 0.02
 C2-H2A = C2-H2C = C2-H2B
 0.96 with sigma of 0.02
 C1-H1
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Y1) = Uanis(S1) = Uanis(Y2) = Uanis(S1)
Uanis(C23) = Uanis(C24)
Uanis(C83) = Uanis(C84)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C47(H47), C50(H50), C74(H74), C77(H77), C86(H86), C89(H89)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C54(H54A,H54B), C61(H61A,H61B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
  C32(H32), C33(H33), C43(H43), C44(H44), C45(H45), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C70(H70), C71(H71), C72(H72), C82(H82), C83(H83), C84(H84)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.59679(2) 0.29923(2) 0.45376(2) 0.04939(13) Uani 1 1 d . . . . .
Y2 Y 0.38621(2) 0.24367(2) 0.38647(2) 0.04939(13) Uani 1 1 d . . . . .
Al1 Al 0.45323(8) 0.31465(7) 0.49066(5) 0.0517(4) Uani 1 1 d . . . . .
Al2 Al 0.53315(9) 0.17108(7) 0.43484(7) 0.0658(5) Uani 1 1 d . . . . .
S1 S 0.48831(6) 0.32216(6) 0.35582(5) 0.04939(13) Uani 1 1 d . . . . .
N1 N 0.70242(19) 0.31793(16) 0.52701(14) 0.0440(9) Uani 1 1 d . . . . .
N2 N 0.71235(18) 0.34922(16) 0.44798(14) 0.0444(9) Uani 1 1 d . . . . .
N3 N 0.82330(18) 0.36052(16) 0.52393(13) 0.0463(9) Uani 1 1 d . . . . .
N4 N 0.2686(2) 0.19633(18) 0.38141(16) 0.0577(11) Uani 1 1 d . . . . .
N5 N 0.2757(2) 0.25073(17) 0.31185(14) 0.0489(10) Uani 1 1 d . . . . .
N6 N 0.1532(2) 0.20639(19) 0.30773(15) 0.0589(11) Uani 1 1 d . . . . .
C1 C 0.4930(2) 0.2380(2) 0.46937(18) 0.0426(11) Uani 1 1 d D . . . .
C2 C 0.5204(3) 0.3849(2) 0.4806(2) 0.0625(15) Uani 1 1 d D . . . .
C3 C 0.4457(3) 0.3188(3) 0.5635(2) 0.0868(18) Uani 1 1 d . . . . .
H3A H 0.430903 0.279977 0.573771 0.130 Uiso 1 1 calc GR . . . .
H3B H 0.408038 0.348355 0.565498 0.130 Uiso 1 1 calc GR . . . .
H3C H 0.494474 0.330000 0.587233 0.130 Uiso 1 1 calc GR . . . .
C4 C 0.3527(3) 0.3396(2) 0.4326(2) 0.0555(13) Uani 1 1 d D . . . .
C5 C 0.6316(3) 0.2005(3) 0.4168(3) 0.089(2) Uani 1 1 d D . . . .
C6 C 0.5592(4) 0.0934(3) 0.4715(3) 0.110(2) Uani 1 1 d . . . . .
H6A H 0.613194 0.092107 0.489048 0.164 Uiso 1 1 calc GR . . . .
H6B H 0.545894 0.061177 0.445876 0.164 Uiso 1 1 calc GR . . . .
H6C H 0.531362 0.088846 0.497391 0.164 Uiso 1 1 calc GR . . . .
C7 C 0.4605(3) 0.1571(3) 0.3590(3) 0.0732(17) Uani 1 1 d D . . . .
C8 C 0.5120(3) 0.3047(2) 0.29624(19) 0.0555(13) Uani 1 1 d . . . . .
C9 C 0.5779(3) 0.3262(3) 0.2881(2) 0.090(2) Uani 1 1 d . . . . .
H9 H 0.611568 0.348799 0.314628 0.108 Uiso 1 1 calc R . . . .
C10 C 0.5953(4) 0.3148(4) 0.2409(3) 0.122(3) Uani 1 1 d . . . . .
H10 H 0.640056 0.330254 0.235511 0.147 Uiso 1 1 calc R . . . .
C11 C 0.5469(4) 0.2808(4) 0.2022(2) 0.111(3) Uani 1 1 d . . . . .
H11 H 0.560181 0.271436 0.171292 0.134 Uiso 1 1 calc R . . . .
C12 C 0.4788(3) 0.2604(3) 0.2085(2) 0.102(2) Uani 1 1 d . . . . .
H12 H 0.445014 0.237971 0.181883 0.122 Uiso 1 1 calc R . . . .
C13 C 0.4623(3) 0.2741(3) 0.2550(2) 0.0864(19) Uani 1 1 d . . . . .
H13 H 0.415288 0.262068 0.258925 0.104 Uiso 1 1 calc R . . . .
C14 C 0.7483(2) 0.3437(2) 0.50018(18) 0.0432(11) Uani 1 1 d . . . . .
C15 C 0.8676(2) 0.3940(3) 0.49490(19) 0.0644(15) Uani 1 1 d . . . . .
H15A H 0.835747 0.426453 0.475592 0.077 Uiso 1 1 calc R . . . .
H15B H 0.878261 0.367078 0.468565 0.077 Uiso 1 1 calc R . . . .
C16 C 0.9420(3) 0.4209(3) 0.52688(19) 0.0582(13) Uani 1 1 d . . . . .
C17 C 0.9475(3) 0.4751(3) 0.5524(2) 0.0778(17) Uani 1 1 d . . . . .
H17 H 0.903187 0.496421 0.551615 0.093 Uiso 1 1 calc R . . . .
C18 C 1.0187(4) 0.4989(3) 0.5795(2) 0.095(2) Uani 1 1 d . . . . .
H18 H 1.022276 0.536159 0.596588 0.114 Uiso 1 1 calc R . . . .
C19 C 1.0837(4) 0.4664(4) 0.5808(3) 0.093(2) Uani 1 1 d . . . . .
H19 H 1.131460 0.481461 0.599560 0.111 Uiso 1 1 calc R . . . .
C20 C 1.0792(3) 0.4156(4) 0.5562(3) 0.091(2) Uani 1 1 d . . . . .
H20 H 1.124037 0.395145 0.556709 0.109 Uiso 1 1 calc R . . . .
C21 C 1.0101(3) 0.3908(3) 0.5294(2) 0.0792(17) Uani 1 1 d . . . . .
H21 H 1.008610 0.353442 0.512811 0.095 Uiso 1 1 calc R . . . .
C22 C 0.8665(2) 0.3358(2) 0.57538(18) 0.0540(13) Uani 1 1 d . . . . .
H22A H 0.830198 0.320295 0.593090 0.065 Uiso 1 1 calc R . . . .
H22B H 0.894072 0.368676 0.597030 0.065 Uiso 1 1 calc R . . . .
C23 C 0.9222(3) 0.2869(3) 0.5745(2) 0.0715(11) Uani 1 1 d . . . . .
C24 C 0.9071(3) 0.2432(3) 0.5367(2) 0.0715(11) Uani 1 1 d . . . . .
H24 H 0.861098 0.243838 0.509665 0.086 Uiso 1 1 calc R . . . .
C25 C 0.9606(6) 0.1964(3) 0.5377(3) 0.123(3) Uani 1 1 d . . . . .
H25 H 0.949879 0.165664 0.512443 0.147 Uiso 1 1 calc R . . . .
C26 C 1.0284(5) 0.1980(4) 0.5770(4) 0.116(3) Uani 1 1 d . . . . .
H26 H 1.064656 0.168019 0.578009 0.139 Uiso 1 1 calc R . . . .
C27 C 1.0440(4) 0.2413(4) 0.6138(3) 0.103(2) Uani 1 1 d . . . . .
H27 H 1.090660 0.241450 0.640163 0.124 Uiso 1 1 calc R . . . .
C28 C 0.9921(3) 0.2849(3) 0.6130(2) 0.0843(18) Uani 1 1 d . . . . .
H28 H 1.003804 0.314630 0.639172 0.101 Uiso 1 1 calc R . . . .
C29 C 0.7062(2) 0.3246(2) 0.58108(18) 0.0473(12) Uani 1 1 d . . . . .
C30 C 0.7115(3) 0.2720(3) 0.6126(2) 0.0604(14) Uani 1 1 d . . . . .
C31 C 0.7079(4) 0.2784(4) 0.6660(2) 0.089(2) Uani 1 1 d . . . . .
H31 H 0.712148 0.244455 0.687633 0.107 Uiso 1 1 calc R . . . .
C32 C 0.6982(4) 0.3337(4) 0.6856(3) 0.110(3) Uani 1 1 d . . . . .
H32 H 0.692857 0.336909 0.719824 0.132 Uiso 1 1 calc R . . . .
C33 C 0.6962(3) 0.3843(3) 0.6560(3) 0.0878(19) Uani 1 1 d . . . . .
H33 H 0.691967 0.421623 0.671290 0.105 Uiso 1 1 calc R . . . .
C34 C 0.7001(3) 0.3824(3) 0.6040(2) 0.0581(14) Uani 1 1 d . . . . .
C35 C 0.7209(4) 0.2098(3) 0.5922(3) 0.096(2) Uani 1 1 d . . . . .
H35 H 0.719917 0.213479 0.554583 0.115 Uiso 1 1 calc R . . . .
C36 C 0.7958(5) 0.1805(4) 0.6218(5) 0.181(5) Uani 1 1 d . . . . .
H36A H 0.793930 0.168860 0.656817 0.271 Uiso 1 1 calc GR . . . .
H36B H 0.836887 0.208744 0.624867 0.271 Uiso 1 1 calc GR . . . .
H36C H 0.804191 0.145436 0.602622 0.271 Uiso 1 1 calc GR . . . .
C37 C 0.6579(4) 0.1671(3) 0.5952(3) 0.116(2) Uani 1 1 d . . . . .
H37A H 0.653148 0.167026 0.630919 0.174 Uiso 1 1 calc GR . . . .
H37B H 0.669910 0.127071 0.585954 0.174 Uiso 1 1 calc GR . . . .
H37C H 0.610493 0.180042 0.570836 0.174 Uiso 1 1 calc GR . . . .
C38 C 0.6953(3) 0.4411(2) 0.5756(2) 0.0669(15) Uani 1 1 d . . . . .
H38 H 0.690557 0.432301 0.537972 0.080 Uiso 1 1 calc R . . . .
C39 C 0.6246(3) 0.4786(3) 0.5776(3) 0.113(2) Uani 1 1 d . . . . .
H39A H 0.578851 0.456326 0.560940 0.170 Uiso 1 1 calc GR . . . .
H39B H 0.624257 0.516099 0.559085 0.170 Uiso 1 1 calc GR . . . .
H39C H 0.626900 0.486636 0.614160 0.170 Uiso 1 1 calc GR . . . .
C40 C 0.7683(3) 0.4786(3) 0.5975(2) 0.0840(18) Uani 1 1 d . . . . .
H40A H 0.778673 0.482686 0.635521 0.126 Uiso 1 1 calc GR . . . .
H40B H 0.761384 0.517899 0.581320 0.126 Uiso 1 1 calc GR . . . .
H40C H 0.810602 0.458664 0.589567 0.126 Uiso 1 1 calc GR . . . .
C41 C 0.7346(2) 0.3752(2) 0.40521(17) 0.0478(12) Uani 1 1 d . . . . .
C42 C 0.7747(3) 0.3417(2) 0.37464(19) 0.0569(13) Uani 1 1 d . . . . .
C43 C 0.7889(3) 0.3691(3) 0.3306(2) 0.0733(16) Uani 1 1 d . . . . .
H43 H 0.815270 0.347790 0.310685 0.088 Uiso 1 1 calc R . . . .
C44 C 0.7651(3) 0.4259(3) 0.3161(2) 0.0816(18) Uani 1 1 d . . . . .
H44 H 0.775708 0.443527 0.286663 0.098 Uiso 1 1 calc R . . . .
C45 C 0.7252(3) 0.4579(3) 0.3448(2) 0.0744(16) Uani 1 1 d . . . . .
H45 H 0.708485 0.496768 0.333955 0.089 Uiso 1 1 calc R . . . .
C46 C 0.7092(2) 0.4336(2) 0.38926(19) 0.0515(12) Uani 1 1 d . . . . .
C47 C 0.8010(3) 0.2776(3) 0.3865(2) 0.0721(16) Uani 1 1 d . . . . .
H47 H 0.787212 0.264700 0.418447 0.087 Uiso 1 1 calc R . . . .
C48 C 0.7632(4) 0.2330(3) 0.3408(3) 0.106(2) Uani 1 1 d . . . . .
H48A H 0.708847 0.239227 0.329784 0.159 Uiso 1 1 calc GR . . . .
H48B H 0.774147 0.192214 0.353225 0.159 Uiso 1 1 calc GR . . . .
H48C H 0.783382 0.239882 0.311079 0.159 Uiso 1 1 calc GR . . . .
C49 C 0.8867(3) 0.2705(3) 0.3976(3) 0.106(2) Uani 1 1 d . . . . .
H49A H 0.902259 0.285654 0.367868 0.159 Uiso 1 1 calc GR . . . .
H49B H 0.900072 0.228520 0.402903 0.159 Uiso 1 1 calc GR . . . .
H49C H 0.912216 0.292824 0.429172 0.159 Uiso 1 1 calc GR . . . .
C50 C 0.6658(3) 0.4720(2) 0.4187(2) 0.0654(14) Uani 1 1 d . . . . .
H50 H 0.657663 0.447617 0.447901 0.078 Uiso 1 1 calc R . . . .
C51 C 0.7087(4) 0.5274(3) 0.4425(3) 0.097(2) Uani 1 1 d . . . . .
H51A H 0.758521 0.516168 0.464737 0.146 Uiso 1 1 calc GR . . . .
H51B H 0.681201 0.547999 0.463705 0.146 Uiso 1 1 calc GR . . . .
H51C H 0.714096 0.553659 0.414577 0.146 Uiso 1 1 calc GR . . . .
C52 C 0.5863(3) 0.4911(3) 0.3826(2) 0.0926(19) Uani 1 1 d . . . . .
H52A H 0.557332 0.509124 0.404103 0.139 Uiso 1 1 calc GR . . . .
H52B H 0.559718 0.456141 0.364757 0.139 Uiso 1 1 calc GR . . . .
H52C H 0.592601 0.519772 0.356632 0.139 Uiso 1 1 calc GR . . . .
C53 C 0.2309(2) 0.2169(2) 0.33290(18) 0.0464(12) Uani 1 1 d . . . . .
C54 C 0.1074(3) 0.1655(3) 0.3299(2) 0.0875(19) Uani 1 1 d . . . . .
H54A H 0.092331 0.186752 0.357808 0.105 Uiso 1 1 calc R . . . .
H54B H 0.139469 0.131832 0.346463 0.105 Uiso 1 1 calc R . . . .
C55 C 0.0364(3) 0.1407(3) 0.2908(2) 0.0768(17) Uani 1 1 d . . . . .
C56 C 0.0388(4) 0.0946(4) 0.2563(3) 0.119(2) Uani 1 1 d . . . . .
H56 H 0.085289 0.077741 0.255660 0.142 Uiso 1 1 calc R . . . .
C57 C -0.0327(6) 0.0726(4) 0.2208(3) 0.135(3) Uani 1 1 d . . . . .
H57 H -0.033712 0.041220 0.196834 0.162 Uiso 1 1 calc R . . . .
C58 C -0.0952(6) 0.0987(5) 0.2240(4) 0.149(4) Uani 1 1 d . . . . .
H58 H -0.140695 0.084798 0.200715 0.179 Uiso 1 1 calc R . . . .
C59 C -0.1014(4) 0.1434(5) 0.2570(4) 0.146(4) Uani 1 1 d . . . . .
H59 H -0.148202 0.160031 0.257290 0.176 Uiso 1 1 calc R . . . .
C60 C -0.0332(4) 0.1623(4) 0.2903(3) 0.108(2) Uani 1 1 d . . . . .
H60 H -0.034655 0.192631 0.314636 0.130 Uiso 1 1 calc R . . . .
C61 C 0.1095(3) 0.2453(2) 0.2649(2) 0.0641(15) Uani 1 1 d . . . . .
H61A H 0.074504 0.220219 0.238511 0.077 Uiso 1 1 calc R . . . .
H61B H 0.144713 0.263746 0.247827 0.077 Uiso 1 1 calc R . . . .
C62 C 0.0634(3) 0.2953(3) 0.2814(2) 0.0682(15) Uani 1 1 d . . . . .
C63 C -0.0089(3) 0.3100(3) 0.2481(3) 0.090(2) Uani 1 1 d . . . . .
H63 H -0.029875 0.286659 0.217861 0.108 Uiso 1 1 calc R . . . .
C64 C -0.0499(4) 0.3579(4) 0.2586(3) 0.109(2) Uani 1 1 d . . . . .
H64 H -0.097778 0.366766 0.235524 0.130 Uiso 1 1 calc R . . . .
C65 C -0.0208(5) 0.3927(4) 0.3028(4) 0.124(3) Uani 1 1 d . . . . .
H65 H -0.048848 0.425016 0.310167 0.149 Uiso 1 1 calc R . . . .
C66 C 0.0511(6) 0.3793(4) 0.3366(3) 0.134(3) Uani 1 1 d . . . . .
H66 H 0.072383 0.403331 0.366396 0.161 Uiso 1 1 calc R . . . .
C67 C 0.0915(4) 0.3292(4) 0.3255(3) 0.101(2) Uani 1 1 d . . . . .
H67 H 0.138701 0.319241 0.349065 0.122 Uiso 1 1 calc R . . . .
C68 C 0.2401(3) 0.1622(3) 0.4196(2) 0.0790(18) Uani 1 1 d . . . . .
C69 C 0.2044(4) 0.1903(4) 0.4544(3) 0.093(2) Uani 1 1 d . . . . .
C70 C 0.1837(5) 0.1505(6) 0.4918(3) 0.137(4) Uani 1 1 d . . . . .
H70 H 0.159111 0.166554 0.515448 0.164 Uiso 1 1 calc R . . . .
C71 C 0.1989(7) 0.0906(6) 0.4936(5) 0.171(5) Uani 1 1 d . . . . .
H71 H 0.185310 0.067229 0.519055 0.206 Uiso 1 1 calc R . . . .
C72 C 0.2337(5) 0.0623(6) 0.4593(4) 0.154(4) Uani 1 1 d . . . . .
H72 H 0.242670 0.020847 0.460798 0.185 Uiso 1 1 calc R . . . .
C73 C 0.2547(4) 0.0990(4) 0.4224(3) 0.102(2) Uani 1 1 d . . . . .
C74 C 0.1883(4) 0.2547(4) 0.4546(3) 0.101(2) Uani 1 1 d . . . . .
H74 H 0.201296 0.273174 0.424241 0.122 Uiso 1 1 calc R . . . .
C75 C 0.1040(4) 0.2698(4) 0.4500(3) 0.138(3) Uani 1 1 d . . . . .
H75A H 0.071811 0.254564 0.416802 0.207 Uiso 1 1 calc GR . . . .
H75B H 0.097970 0.312885 0.451234 0.207 Uiso 1 1 calc GR . . . .
H75C H 0.089709 0.251521 0.479096 0.207 Uiso 1 1 calc GR . . . .
C76 C 0.2369(5) 0.2859(5) 0.5063(3) 0.160(4) Uani 1 1 d . . . . .
H76A H 0.217066 0.275514 0.535487 0.240 Uiso 1 1 calc GR . . . .
H76B H 0.234651 0.328980 0.501378 0.240 Uiso 1 1 calc GR . . . .
H76C H 0.289111 0.272690 0.514010 0.240 Uiso 1 1 calc GR . . . .
C77 C 0.2924(5) 0.0666(3) 0.3873(4) 0.121(3) Uani 1 1 d . . . . .
H77 H 0.305319 0.097115 0.364034 0.146 Uiso 1 1 calc R . . . .
C78 C 0.2425(6) 0.0181(5) 0.3500(5) 0.219(5) Uani 1 1 d . . . . .
H78A H 0.231417 -0.014162 0.371260 0.328 Uiso 1 1 calc GR . . . .
H78B H 0.269832 0.002436 0.326469 0.328 Uiso 1 1 calc GR . . . .
H78C H 0.195455 0.036190 0.329430 0.328 Uiso 1 1 calc GR . . . .
C79 C 0.3648(5) 0.0373(5) 0.4166(4) 0.205(5) Uani 1 1 d . . . . .
H79A H 0.399471 0.067206 0.436648 0.308 Uiso 1 1 calc GR . . . .
H79B H 0.387304 0.018135 0.391718 0.308 Uiso 1 1 calc GR . . . .
H79C H 0.354864 0.007575 0.440541 0.308 Uiso 1 1 calc GR . . . .
C80 C 0.2666(2) 0.2638(2) 0.25667(18) 0.0514(13) Uani 1 1 d . . . . .
C81 C 0.2621(3) 0.3242(3) 0.2394(2) 0.0646(14) Uani 1 1 d . . . . .
C82 C 0.2622(3) 0.3371(3) 0.1878(2) 0.0865(19) Uani 1 1 d . . . . .
H82 H 0.259744 0.377115 0.176500 0.104 Uiso 1 1 calc R . . . .
C83 C 0.2661(4) 0.2908(3) 0.1525(2) 0.0889(14) Uani 1 1 d . . . . .
H83 H 0.267023 0.299844 0.117919 0.107 Uiso 1 1 calc R . . . .
C84 C 0.2686(4) 0.2323(3) 0.1690(2) 0.0889(14) Uani 1 1 d . . . . .
H84 H 0.269826 0.201612 0.144942 0.107 Uiso 1 1 calc R . . . .
C85 C 0.2693(3) 0.2174(3) 0.2201(2) 0.0638(14) Uani 1 1 d . . . . .
C86 C 0.2540(3) 0.3773(3) 0.2746(2) 0.0755(16) Uani 1 1 d . . . . .
H86 H 0.251124 0.361546 0.308978 0.091 Uiso 1 1 calc R . . . .
C87 C 0.3232(4) 0.4186(3) 0.2844(3) 0.104(2) Uani 1 1 d . . . . .
H87A H 0.367737 0.397658 0.305463 0.155 Uiso 1 1 calc GR . . . .
H87B H 0.314774 0.454072 0.303060 0.155 Uiso 1 1 calc GR . . . .
H87C H 0.330848 0.430031 0.250817 0.155 Uiso 1 1 calc GR . . . .
C88 C 0.1815(4) 0.4142(3) 0.2495(3) 0.113(2) Uani 1 1 d . . . . .
H88A H 0.187851 0.436382 0.219448 0.170 Uiso 1 1 calc GR . . . .
H88B H 0.172788 0.441855 0.275451 0.170 Uiso 1 1 calc GR . . . .
H88C H 0.138550 0.387384 0.237863 0.170 Uiso 1 1 calc GR . . . .
C89 C 0.2731(3) 0.1512(3) 0.2349(2) 0.0751(16) Uani 1 1 d . . . . .
H89 H 0.275393 0.147715 0.272773 0.090 Uiso 1 1 calc R . . . .
C90 C 0.2018(4) 0.1177(3) 0.2018(3) 0.107(2) Uani 1 1 d . . . . .
H90A H 0.157089 0.134350 0.208901 0.161 Uiso 1 1 calc GR . . . .
H90B H 0.205979 0.075588 0.211047 0.161 Uiso 1 1 calc GR . . . .
H90C H 0.197827 0.122109 0.164495 0.161 Uiso 1 1 calc GR . . . .
C91 C 0.3426(4) 0.1202(3) 0.2260(3) 0.111(2) Uani 1 1 d . . . . .
H91A H 0.335999 0.115977 0.188425 0.167 Uiso 1 1 calc GR . . . .
H91B H 0.348454 0.080930 0.242380 0.167 Uiso 1 1 calc GR . . . .
H91C H 0.387450 0.143979 0.241688 0.167 Uiso 1 1 calc GR . . . .
H1 H 0.499(2) 0.2193(16) 0.5008(10) 0.040(12) Uiso 1 1 d D . . . .
H4A H 0.339(2) 0.3720(14) 0.4538(14) 0.085(17) Uiso 1 1 d D . . . .
H4B H 0.3021(16) 0.3175(16) 0.4216(15) 0.075(16) Uiso 1 1 d D . . . .
H4C H 0.360(2) 0.3581(16) 0.4021(11) 0.068(16) Uiso 1 1 d D . . . .
H7A H 0.4143(19) 0.136(2) 0.358(2) 0.13(3) Uiso 1 1 d D . . . .
H7B H 0.501(2) 0.129(2) 0.365(3) 0.20(4) Uiso 1 1 d D . . . .
H7C H 0.455(3) 0.180(3) 0.3278(18) 0.17(4) Uiso 1 1 d D . . . .
H2A H 0.489(2) 0.413(2) 0.4938(16) 0.11(2) Uiso 1 1 d D . . . .
H2B H 0.523(3) 0.398(3) 0.4462(10) 0.14(3) Uiso 1 1 d D . . . .
H2C H 0.5715(13) 0.390(2) 0.5058(12) 0.079(16) Uiso 1 1 d D . . . .
H5A H 0.639(3) 0.1626(13) 0.3985(16) 0.119 Uiso 1 1 d DR . . . .
H5B H 0.673(3) 0.201(2) 0.4500(11) 0.119 Uiso 1 1 d DR . . . .
H5C H 0.640(3) 0.2332(15) 0.3949(15) 0.119 Uiso 1 1 d DR . . . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Y2 Y1 H2B 78.9(11) . . ?
Y2 Y1 H2C 100.6(5) . . ?
Y2 Y1 H5B 100.8(8) . . ?
Y2 Y1 H5C 88.8(12) . . ?
Al1 Y1 Y2 50.37(3) . . ?
Al1 Y1 H2B 56.4(8) . . ?
Al1 Y1 H2C 56.0(7) . . ?
Al1 Y1 H5B 128.4(12) . . ?
Al1 Y1 H5C 137.2(11) . . ?
Al2 Y1 Y2 50.19(3) . . ?
Al2 Y1 Al1 80.50(4) . . ?
Al2 Y1 H2B 128.2(11) . . ?
Al2 Y1 H2C 134.7(9) . . ?
Al2 Y1 H5B 53.1(10) . . ?
Al2 Y1 H5C 60.7(8) . . ?
S1 Y1 Y2 45.80(3) . . ?
S1 Y1 Al1 79.79(4) . . ?
S1 Y1 Al2 83.29(4) . . ?
S1 Y1 C14 132.21(10) . . ?
S1 Y1 H2B 63.4(8) . . ?
S1 Y1 H2C 99.1(6) . . ?
S1 Y1 H5B 111.3(5) . . ?
S1 Y1 H5C 78.5(10) . . ?
N1 Y1 Y2 153.38(9) . . ?
N1 Y1 Al1 107.58(9) . . ?
N1 Y1 Al2 119.00(10) . . ?
N1 Y1 S1 157.08(10) . . ?
N1 Y1 N2 56.01(12) . . ?
N1 Y1 C1 117.17(14) . . ?
N1 Y1 C2 91.71(14) . . ?
N1 Y1 C5 103.16(17) . . ?
N1 Y1 C14 28.13(12) . . ?
N1 Y1 H2B 101.9(10) . . ?
N1 Y1 H2C 69.7(4) . . ?
N1 Y1 H5B 81.6(5) . . ?
N1 Y1 H5C 106.8(12) . . ?
N2 Y1 Y2 150.41(9) . . ?
N2 Y1 Al1 143.79(9) . . ?
N2 Y1 Al2 135.41(9) . . ?
N2 Y1 S1 105.11(9) . . ?
N2 Y1 C1 171.15(13) . . ?
N2 Y1 C2 103.20(14) . . ?
N2 Y1 C5 93.13(16) . . ?
N2 Y1 C14 27.91(12) . . ?
N2 Y1 H2B 93.0(11) . . ?
N2 Y1 H2C 88.0(8) . . ?
N2 Y1 H5B 84.0(11) . . ?
N2 Y1 H5C 77.9(10) . . ?
C1 Y1 Y2 37.07(10) . . ?
C1 Y1 Al1 40.46(11) . . ?
C1 Y1 Al2 40.35(11) . . ?
C1 Y1 S1 82.81(10) . . ?
C1 Y1 C2 81.90(16) . . ?
C1 Y1 C5 82.81(17) . . ?
C1 Y1 C14 144.83(14) . . ?
C1 Y1 H2B 94.1(10) . . ?
C1 Y1 H2C 94.7(8) . . ?
C1 Y1 H5B 89.5(11) . . ?
C1 Y1 H5C 100.2(9) . . ?
C2 Y1 Y2 79.47(11) . . ?
C2 Y1 Al1 41.48(12) . . ?
C2 Y1 Al2 121.38(12) . . ?
C2 Y1 S1 79.56(13) . . ?
C2 Y1 C14 99.38(14) . . ?
C2 Y1 H2B 21.6(4) . . ?
C2 Y1 H2C 22.2(4) . . ?
C2 Y1 H5B 165.2(10) . . ?
C2 Y1 H5C 157.4(9) . . ?
C5 Y1 Y2 82.99(13) . . ?
C5 Y1 Al1 122.98(14) . . ?
C5 Y1 Al2 42.52(14) . . ?
C5 Y1 S1 89.78(16) . . ?
C5 Y1 C2 162.33(17) . . ?
C5 Y1 C14 98.22(16) . . ?
C5 Y1 H2B 153.2(8) . . ?
C5 Y1 H2C 170.5(8) . . ?
C5 Y1 H5B 21.9(4) . . ?
C5 Y1 H5C 22.2(4) . . ?
C14 Y1 Y2 177.78(9) . . ?
C14 Y1 Al1 129.68(9) . . ?
C14 Y1 Al2 131.79(9) . . ?
C14 Y1 H2B 99.3(12) . . ?
C14 Y1 H2C 78.5(5) . . ?
C14 Y1 H5B 80.9(8) . . ?
C14 Y1 H5C 91.7(12) . . ?
H2B Y1 H2C 35.9(6) . . ?
H2B Y1 H5B 173.1(10) . . ?
H2B Y1 H5C 137.1(8) . . ?
H2C Y1 H5B 149.6(7) . . ?
H2C Y1 H5C 164.3(11) . . ?
H5B Y1 H5C 36.2(7) . . ?
Al1 Y2 Y1 49.76(3) . . ?
Al2 Y2 Y1 49.77(3) . . ?
Al2 Y2 Al1 79.77(4) . . ?
S1 Y2 Y1 45.35(3) . . ?
S1 Y2 Al1 78.99(4) . . ?
S1 Y2 Al2 82.59(4) . . ?
S1 Y2 C53 129.29(10) . . ?
N4 Y2 Y1 156.93(10) . . ?
N4 Y2 Al1 113.76(10) . . ?
N4 Y2 Al2 117.61(10) . . ?
N4 Y2 S1 156.98(10) . . ?
N4 Y2 N5 55.79(13) . . ?
N4 Y2 C1 120.30(14) . . ?
N4 Y2 C4 93.41(16) . . ?
N4 Y2 C7 101.30(17) . . ?
N4 Y2 C53 27.89(13) . . ?
N5 Y2 Y1 146.83(10) . . ?
N5 Y2 Al1 136.27(9) . . ?
N5 Y2 Al2 143.96(9) . . ?
N5 Y2 S1 101.52(10) . . ?
N5 Y2 C1 174.60(14) . . ?
N5 Y2 C4 94.08(14) . . ?
N5 Y2 C7 102.17(16) . . ?
N5 Y2 C53 27.91(12) . . ?
C1 Y2 Y1 36.75(10) . . ?
C1 Y2 Al1 40.06(11) . . ?
C1 Y2 Al2 40.06(11) . . ?
C1 Y2 S1 82.04(11) . . ?
C1 Y2 C4 82.22(15) . . ?
C1 Y2 C7 82.00(18) . . ?
C1 Y2 C53 148.00(15) . . ?
C4 Y2 Y1 82.25(11) . . ?
C4 Y2 Al1 42.21(11) . . ?
C4 Y2 Al2 121.92(11) . . ?
C4 Y2 S1 83.66(13) . . ?
C4 Y2 C53 93.83(14) . . ?
C7 Y2 Y1 80.42(13) . . ?
C7 Y2 Al1 121.38(14) . . ?
C7 Y2 Al2 41.94(14) . . ?
C7 Y2 S1 86.43(16) . . ?
C7 Y2 C4 162.38(17) . . ?
C7 Y2 C53 103.71(16) . . ?
C53 Y2 Y1 173.53(10) . . ?
C53 Y2 Al1 129.17(10) . . ?
C53 Y2 Al2 136.37(10) . . ?
Y1 Al1 Y2 79.87(4) . . ?
C1 Al1 Y1 53.29(13) . . ?
C1 Al1 Y2 53.21(12) . . ?
C1 Al1 C2 109.5(2) . . ?
C1 Al1 C4 109.67(19) . . ?
C2 Al1 Y1 56.33(15) . . ?
C2 Al1 Y2 112.10(17) . . ?
C2 Al1 C4 98.0(2) . . ?
C3 Al1 Y1 128.15(18) . . ?
C3 Al1 Y2 140.1(2) . . ?
C3 Al1 C1 116.5(2) . . ?
C3 Al1 C2 107.5(3) . . ?
C3 Al1 C4 113.9(2) . . ?
C4 Al1 Y1 116.93(16) . . ?
C4 Al1 Y2 56.53(14) . . ?
Y1 Al2 Y2 80.04(4) . . ?
Y1 Al2 H7B 125.6(16) . . ?
Y2 Al2 H7B 82.8(6) . . ?
C1 Al2 Y1 53.33(13) . . ?
C1 Al2 Y2 53.44(13) . . ?
C1 Al2 C5 108.8(2) . . ?
C1 Al2 C7 109.3(2) . . ?
C1 Al2 H7B 136.2(6) . . ?
C5 Al2 Y1 55.56(17) . . ?
C5 Al2 Y2 116.72(19) . . ?
C5 Al2 H7B 89.0(15) . . ?
C6 Al2 Y1 135.09(19) . . ?
C6 Al2 Y2 136.3(2) . . ?
C6 Al2 C1 120.2(3) . . ?
C6 Al2 C5 106.2(3) . . ?
C6 Al2 C7 109.7(3) . . ?
C6 Al2 H7B 90.3(12) . . ?
C7 Al2 Y1 113.9(2) . . ?
C7 Al2 Y2 55.86(17) . . ?
C7 Al2 C5 100.8(3) . . ?
C7 Al2 H7B 27.0(6) . . ?
Y1 S1 Y2 88.85(4) . . ?
C8 S1 Y1 118.58(16) . . ?
C8 S1 Y2 117.36(17) . . ?
C14 N1 Y1 97.8(3) . . ?
C14 N1 C29 127.9(4) . . ?
C29 N1 Y1 129.7(3) . . ?
C14 N2 Y1 94.4(3) . . ?
C14 N2 C41 132.4(4) . . ?
C41 N2 Y1 133.2(3) . . ?
C14 N3 C15 121.8(4) . . ?
C14 N3 C22 121.2(4) . . ?
C15 N3 C22 115.9(3) . . ?
C53 N4 Y2 96.7(3) . . ?
C53 N4 C68 129.5(4) . . ?
C68 N4 Y2 133.4(3) . . ?
C53 N5 Y2 95.7(3) . . ?
C53 N5 C80 128.2(4) . . ?
C80 N5 Y2 131.9(3) . . ?
C53 N6 C54 122.1(4) . . ?
C53 N6 C61 121.5(4) . . ?
C61 N6 C54 115.0(4) . . ?
Y1 C1 Y2 106.19(17) . . ?
Y1 C1 H1 120(3) . . ?
Y2 C1 H1 134(3) . . ?
Al1 C1 Y1 86.25(16) . . ?
Al1 C1 Y2 86.73(15) . . ?
Al1 C1 H1 96(3) . . ?
Al2 C1 Y1 86.32(17) . . ?
Al2 C1 Y2 86.50(16) . . ?
Al2 C1 Al1 168.2(3) . . ?
Al2 C1 H1 96(3) . . ?
Y1 C2 H2A 171(3) . . ?
Y1 C2 H2B 78(3) . . ?
Y1 C2 H2C 78(2) . . ?
Al1 C2 Y1 82.20(18) . . ?
Al1 C2 H2A 90(3) . . ?
Al1 C2 H2B 123(3) . . ?
Al1 C2 H2C 119(3) . . ?
H2A C2 H2B 110(3) . . ?
H2A C2 H2C 103(2) . . ?
H2B C2 H2C 108(2) . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Y2 C4 H4A 172(2) . . ?
Y2 C4 H4B 78(2) . . ?
Y2 C4 H4C 81(2) . . ?
Al1 C4 Y2 81.26(16) . . ?
Al1 C4 H4A 96(3) . . ?
Al1 C4 H4B 128(2) . . ?
Al1 C4 H4C 115(2) . . ?
H4A C4 H4B 99(2) . . ?
H4A C4 H4C 106(2) . . ?
H4B C4 H4C 108(2) . . ?
Y1 C5 H5A 172(3) . . ?
Y1 C5 H5B 82(3) . . ?
Y1 C5 H5C 71(3) . . ?
Al2 C5 Y1 81.92(19) . . ?
Al2 C5 H5A 95(3) . . ?
Al2 C5 H5B 108(3) . . ?
Al2 C5 H5C 131(3) . . ?
H5A C5 H5B 105(2) . . ?
H5A C5 H5C 106(2) . . ?
H5B C5 H5C 108(3) . . ?
Al2 C6 H6A 109.5 . . ?
Al2 C6 H6B 109.5 . . ?
Al2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Y2 C7 H7A 81(4) . . ?
Y2 C7 H7B 154(5) . . ?
Y2 C7 H7C 84(4) . . ?
Al2 C7 Y2 82.20(19) . . ?
Al2 C7 H7A 114(3) . . ?
Al2 C7 H7B 72(5) . . ?
Al2 C7 H7C 129(4) . . ?
H7A C7 H7B 109(3) . . ?
H7A C7 H7C 111(3) . . ?
H7B C7 H7C 112(3) . . ?
H7C C7 Y2 84(4) . . ?
H7C C7 Al2 129(4) . . ?
H7C C7 H7A 111(3) . . ?
H7C C7 H7B 112(3) . . ?
H7C C7 H7C 0(4) . . ?
C9 C8 S1 120.4(4) . . ?
C9 C8 C13 117.6(5) . . ?
C13 C8 S1 121.7(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(6) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 H13 118.5 . . ?
C12 C13 C8 123.0(5) . . ?
C12 C13 H13 118.5 . . ?
N1 C14 Y1 54.1(2) . . ?
N1 C14 N3 123.8(4) . . ?
N2 C14 Y1 57.7(2) . . ?
N2 C14 N1 111.7(4) . . ?
N2 C14 N3 124.6(4) . . ?
N3 C14 Y1 175.4(3) . . ?
N3 C15 H15A 108.0 . . ?
N3 C15 H15B 108.0 . . ?
N3 C15 C16 117.3(4) . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C17 C16 C15 123.5(5) . . ?
C17 C16 C21 117.2(5) . . ?
C21 C16 C15 119.2(5) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(6) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(7) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
N3 C22 H22A 108.1 . . ?
N3 C22 H22B 108.1 . . ?
N3 C22 C23 116.8(4) . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 C28 117.5(6) . . ?
C28 C23 C22 120.4(5) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 117.9(7) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.3(7) . . ?
C27 C28 H28 118.9 . . ?
N1 C29 C30 118.5(5) . . ?
N1 C29 C34 121.8(4) . . ?
C30 C29 C34 119.6(5) . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 C35 122.9(5) . . ?
C31 C30 C35 118.8(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.4(6) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C38 125.0(4) . . ?
C33 C34 C29 118.0(5) . . ?
C33 C34 C38 117.0(5) . . ?
C30 C35 H35 107.9 . . ?
C36 C35 C30 112.8(7) . . ?
C36 C35 H35 107.9 . . ?
C37 C35 C30 112.9(6) . . ?
C37 C35 H35 107.9 . . ?
C37 C35 C36 107.2(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.7 . . ?
C34 C38 C39 112.5(5) . . ?
C34 C38 C40 111.4(4) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C40 C38 C39 109.8(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C42 122.3(4) . . ?
C46 C41 N2 117.9(4) . . ?
C46 C41 C42 119.4(4) . . ?
C41 C42 C47 123.9(5) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 C47 117.4(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(6) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(6) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C50 123.1(4) . . ?
C45 C46 C41 118.6(5) . . ?
C45 C46 C50 118.3(5) . . ?
C42 C47 H47 107.8 . . ?
C42 C47 C48 113.4(5) . . ?
C42 C47 C49 112.9(5) . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C49 C47 C48 106.9(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.7 . . ?
C46 C50 C52 112.3(4) . . ?
C51 C50 C46 112.7(4) . . ?
C51 C50 H50 107.7 . . ?
C51 C50 C52 108.7(5) . . ?
C52 C50 H50 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 Y2 55.4(2) . . ?
N4 C53 N6 124.6(4) . . ?
N5 C53 Y2 56.4(2) . . ?
N5 C53 N4 111.7(4) . . ?
N5 C53 N6 123.6(4) . . ?
N6 C53 Y2 177.0(3) . . ?
N6 C54 H54A 108.3 . . ?
N6 C54 H54B 108.3 . . ?
N6 C54 C55 115.8(5) . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C56 C55 C54 122.4(7) . . ?
C60 C55 C54 120.0(6) . . ?
C60 C55 C56 117.6(6) . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.7(7) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 121.6 . . ?
C58 C57 C56 116.8(9) . . ?
C58 C57 H57 121.6 . . ?
C57 C58 H58 116.3 . . ?
C57 C58 C59 127.3(10) . . ?
C59 C58 H58 116.3 . . ?
C58 C59 H59 122.9 . . ?
C58 C59 C60 114.1(9) . . ?
C60 C59 H59 122.9 . . ?
C55 C60 C59 125.4(8) . . ?
C55 C60 H60 117.3 . . ?
C59 C60 H60 117.3 . . ?
N6 C61 H61A 108.3 . . ?
N6 C61 H61B 108.3 . . ?
N6 C61 C62 115.9(4) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C63 C62 C61 119.4(5) . . ?
C67 C62 C61 122.7(5) . . ?
C67 C62 C63 117.7(6) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(6) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(7) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(7) . . ?
C67 C66 H66 120.3 . . ?
C62 C67 C66 121.4(7) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C69 C68 N4 122.2(6) . . ?
C69 C68 C73 121.1(7) . . ?
C73 C68 N4 116.5(7) . . ?
C68 C69 C70 115.2(8) . . ?
C68 C69 C74 124.6(6) . . ?
C70 C69 C74 120.3(8) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 C69 122.1(11) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 H71 118.4 . . ?
C72 C71 C70 123.2(13) . . ?
C72 C71 H71 118.4 . . ?
C71 C72 H72 121.7 . . ?
C71 C72 C73 116.7(12) . . ?
C73 C72 H72 121.7 . . ?
C68 C73 C77 123.9(7) . . ?
C72 C73 C68 121.7(9) . . ?
C72 C73 C77 114.4(9) . . ?
C69 C74 H74 108.1 . . ?
C69 C74 C75 114.2(7) . . ?
C69 C74 C76 112.0(7) . . ?
C75 C74 H74 108.1 . . ?
C75 C74 C76 106.3(7) . . ?
C76 C74 H74 108.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77 106.7 . . ?
C73 C77 C78 115.5(7) . . ?
C73 C77 C79 113.3(9) . . ?
C78 C77 H77 106.7 . . ?
C79 C77 H77 106.7 . . ?
C79 C77 C78 107.4(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 N5 119.7(4) . . ?
C81 C80 C85 118.9(5) . . ?
C85 C80 N5 121.1(5) . . ?
C80 C81 C86 123.1(5) . . ?
C82 C81 C80 119.6(5) . . ?
C82 C81 C86 117.2(5) . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.7(6) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.5(6) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 119.1 . . ?
C85 C84 C83 121.8(6) . . ?
C85 C84 H84 119.1 . . ?
C80 C85 C89 122.6(5) . . ?
C84 C85 C80 119.4(6) . . ?
C84 C85 C89 118.0(5) . . ?
C81 C86 H86 108.5 . . ?
C81 C86 C87 110.4(5) . . ?
C87 C86 H86 108.5 . . ?
C88 C86 C81 111.8(5) . . ?
C88 C86 H86 108.5 . . ?
C88 C86 C87 109.0(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89 108.7 . . ?
C85 C89 C90 110.8(5) . . ?
C85 C89 C91 112.2(5) . . ?
C90 C89 H89 108.7 . . ?
C90 C89 C91 107.7(5) . . ?
C91 C89 H89 108.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
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
Y1 Y2 3.9346(8) . ?
Y1 Al1 3.0512(15) . ?
Y1 Al2 3.0496(17) . ?
Y1 S1 2.7996(12) . ?
Y1 N1 2.333(3) . ?
Y1 N2 2.420(3) . ?
Y1 C1 2.451(4) . ?
Y1 C2 2.563(5) . ?
Y1 C5 2.540(6) . ?
Y1 C14 2.855(4) . ?
Y1 H2B 2.54(5) . ?
Y1 H2C 2.54(4) . ?
Y1 H5B 2.60(5) . ?
Y1 H5C 2.41(5) . ?
Y2 Al1 3.0785(15) . ?
Y2 Al2 3.0686(16) . ?
Y2 S1 2.8213(13) . ?
Y2 N4 2.354(4) . ?
Y2 N5 2.377(3) . ?
Y2 C1 2.469(4) . ?
Y2 C4 2.598(5) . ?
Y2 C7 2.563(6) . ?
Y2 C53 2.840(4) . ?
Al1 C1 1.984(5) . ?
Al1 C2 2.040(6) . ?
Al1 C3 1.949(6) . ?
Al1 C4 2.093(5) . ?
Al2 C1 1.979(5) . ?
Al2 C5 2.082(6) . ?
Al2 C6 1.959(6) . ?
Al2 C7 2.070(6) . ?
Al2 H7B 2.00(8) . ?
S1 C8 1.772(5) . ?
N1 C14 1.358(5) . ?
N1 C29 1.402(5) . ?
N2 C14 1.340(5) . ?
N2 C41 1.414(5) . ?
N3 C14 1.382(5) . ?
N3 C15 1.457(5) . ?
N3 C22 1.457(5) . ?
N4 C53 1.338(5) . ?
N4 C68 1.460(7) . ?
N5 C53 1.336(5) . ?
N5 C80 1.433(6) . ?
N6 C53 1.400(5) . ?
N6 C54 1.456(6) . ?
N6 C61 1.455(6) . ?
C1 H1 0.897(18) . ?
C2 H2A 0.971(18) . ?
C2 H2B 0.957(18) . ?
C2 H2C 0.982(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.985(18) . ?
C4 H4B 1.010(17) . ?
C4 H4C 0.939(17) . ?
C5 H5A 0.993(18) . ?
C5 H5B 0.977(18) . ?
C5 H5C 0.963(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.959(18) . ?
C7 H7B 0.950(19) . ?
C7 H7C 0.943(18) . ?
C7 H7C 0.943(18) . ?
C8 C9 1.363(7) . ?
C8 C13 1.373(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.498(6) . ?
C16 C17 1.361(7) . ?
C16 C21 1.393(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.285(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.488(7) . ?
C23 C24 1.355(7) . ?
C23 C28 1.381(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.415(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.331(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.344(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(7) . ?
C29 C34 1.431(7) . ?
C30 C31 1.422(8) . ?
C30 C35 1.503(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(7) . ?
C34 C38 1.485(7) . ?
C35 H35 0.9800 . ?
C35 C36 1.509(9) . ?
C35 C37 1.506(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.546(7) . ?
C38 C40 1.534(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.433(6) . ?
C41 C46 1.395(6) . ?
C42 C43 1.388(7) . ?
C42 C47 1.501(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.348(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(7) . ?
C46 C50 1.510(7) . ?
C47 H47 0.9800 . ?
C47 C48 1.551(8) . ?
C47 C49 1.512(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.492(7) . ?
C50 C52 1.544(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.507(7) . ?
C55 C56 1.370(9) . ?
C55 C60 1.350(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.451(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.301(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.337(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.365(9) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.522(7) . ?
C62 C63 1.397(7) . ?
C62 C67 1.347(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.367(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.363(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.388(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.407(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.404(9) . ?
C68 C73 1.421(9) . ?
C69 C70 1.442(10) . ?
C69 C74 1.455(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.353(13) . ?
C71 H71 0.9300 . ?
C71 C72 1.385(14) . ?
C72 H72 0.9300 . ?
C72 C73 1.393(10) . ?
C73 C77 1.478(10) . ?
C74 H74 0.9800 . ?
C74 C75 1.542(9) . ?
C74 C76 1.550(9) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77 0.9800 . ?
C77 C78 1.556(11) . ?
C77 C79 1.474(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.405(7) . ?
C80 C85 1.413(7) . ?
C81 C82 1.377(7) . ?
C81 C86 1.523(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.394(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.360(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.371(7) . ?
C85 C89 1.513(8) . ?
C86 H86 0.9800 . ?
C86 C87 1.517(8) . ?
C86 C88 1.531(8) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89 0.9800 . ?
C89 C90 1.531(7) . ?
C89 C91 1.515(7) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 1211.6 7.9 toluene
2 0.000 0.500 1.000 1211.6 7.9 toluene
3 0.159 0.089 0.959 10.7 0.0 ?
4 0.159 0.411 0.459 10.7 0.0 ?
5 0.841 0.589 0.541 10.7 0.0 ?
6 0.841 0.911 0.041 10.7 0.0 ?
