#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:21:29 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569610.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_1569610
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         'C87 H118 Al2 N6 O Y2'
_chemical_formula_sum            'C87 H118 Al2 N6 O Y2'
_chemical_formula_weight         1495.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 93.806(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.077(4)
_cell_length_b                   13.4246(13)
_cell_length_c                   29.287(3)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.39
_cell_volume                     17291(3)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0900
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54916
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6352
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         15258
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0645
_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)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8335
_reflns_number_total             15258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           mo_51119c
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569610
_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.
;
_shelx_estimated_absorpt_t_max   0.618
_shelx_estimated_absorpt_t_min   0.529
_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, All C(H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 C1-H1A = C1-H1B = C1-H1C
 0.96 with sigma of 0.02
 H1A-H1B = H1B-H1C = H1C-H1A
 1.57 with sigma of 0.02
 C4-H4A = C4-H4B = C4-H4C
 0.96 with sigma of 0.02
 H4A-H4B = H4B-H4C = H4C-H4A
 1.57 with sigma of 0.02
 C7-H7A = C7-H7B = C7-H7C
 0.96 with sigma of 0.02
 H7A-H7B = H7B-H7C = H7C-H7A
 1.57 with sigma of 0.02
 O1-H4A \\sim O1-H4B \\sim O1-H4C
 with sigma of 0.02
 O1-H7A \\sim O1-H7B \\sim O1-H7C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C43(H43), C46(H46), C70(H70), C73(H73), C82(H82), C85(H85)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B), C50(H50A,H50B), C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C39(H39), C40(H40),
  C41(H41), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68), C78(H78),
  C79(H79), C80(H80)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C)
4.e :
 C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.14252(2) 0.16925(4) 0.25940(2) 0.04532(17) Uani 1 1 d . . . . .
Y2 Y 0.10685(2) 0.27021(4) 0.16662(2) 0.04740(17) Uani 1 1 d . . . . .
Al1 Al 0.07719(4) 0.31343(14) 0.26175(6) 0.0587(5) Uani 1 1 d . . . . .
Al2 Al 0.14678(4) 0.40576(12) 0.25073(6) 0.0572(5) Uani 1 1 d . . . . .
O1 O 0.11570(8) 0.3160(3) 0.24300(13) 0.0557(10) Uani 1 1 d D . . . .
N1 N 0.15251(8) 0.0906(3) 0.32958(13) 0.0397(10) Uani 1 1 d . . . . .
N2 N 0.17828(8) 0.0397(3) 0.27151(13) 0.0366(9) Uani 1 1 d . . . . .
N3 N 0.19051(9) -0.0343(3) 0.34594(13) 0.0460(11) Uani 1 1 d . . . . .
N4 N 0.08911(9) 0.2038(3) 0.09459(13) 0.0402(10) Uani 1 1 d . . . . .
N5 N 0.09411(8) 0.3691(3) 0.10276(13) 0.0375(9) Uani 1 1 d . . . . .
N6 N 0.06526(9) 0.3122(3) 0.03600(14) 0.0442(10) Uani 1 1 d . . . . .
C1 C 0.10162(12) 0.0989(4) 0.2060(2) 0.0544(14) Uani 1 1 d D . . . .
C2 C 0.15810(13) 0.2024(5) 0.1789(2) 0.0536(16) Uani 1 1 d . . . . .
C3 C 0.1785(3) 0.1690(10) 0.1688(3) 0.145(4) Uani 1 1 d . . . . .
H3 H 0.196367 0.139897 0.159976 0.174 Uiso 1 1 calc R . . . .
C4 C 0.0535(2) 0.2999(5) 0.2028(2) 0.088(2) Uani 1 1 d D . . . .
C5 C 0.0633(2) 0.4327(6) 0.2923(2) 0.108(3) Uani 1 1 d . . . . .
H5A H 0.072929 0.436286 0.322679 0.162 Uiso 1 1 calc GR . . . .
H5B H 0.041648 0.429713 0.294068 0.162 Uiso 1 1 calc GR . . . .
H5C H 0.068504 0.490633 0.275326 0.162 Uiso 1 1 calc GR . . . .
C6 C 0.07392(18) 0.1965(5) 0.3020(2) 0.090(2) Uani 1 1 d . . . . .
H6A H 0.085787 0.142753 0.290913 0.135 Uiso 1 1 calc GR . . . .
H6B H 0.053023 0.176352 0.302035 0.135 Uiso 1 1 calc GR . . . .
H6C H 0.081352 0.213502 0.332532 0.135 Uiso 1 1 calc GR . . . .
C7 C 0.17998(16) 0.3174(4) 0.2808(2) 0.0727(18) Uani 1 1 d D . . . .
C8 C 0.14158(19) 0.5198(5) 0.2914(2) 0.098(2) Uani 1 1 d . . . . .
H8A H 0.125776 0.562317 0.278400 0.146 Uiso 1 1 calc GR . . . .
H8B H 0.160275 0.556490 0.295046 0.146 Uiso 1 1 calc GR . . . .
H8C H 0.136142 0.496296 0.320753 0.146 Uiso 1 1 calc GR . . . .
C9 C 0.15540(14) 0.4480(4) 0.1879(2) 0.0716(18) Uani 1 1 d . . . . .
H9A H 0.175509 0.427038 0.181463 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.154023 0.519205 0.185593 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.140850 0.418133 0.166180 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.17454(10) 0.0289(3) 0.31613(16) 0.0368(11) Uani 1 1 d . . . . .
C11 C 0.19214(12) -0.0158(5) 0.39576(18) 0.0585(15) Uani 1 1 d . . . . .
H11A H 0.190841 -0.079140 0.411406 0.070 Uiso 1 1 calc R . . . .
H11B H 0.174590 0.023461 0.402910 0.070 Uiso 1 1 calc R . . . .
C12 C 0.22036(14) 0.0372(5) 0.4143(2) 0.0646(17) Uani 1 1 d . . . . .
C13 C 0.23499(19) 0.0083(7) 0.4550(3) 0.121(3) Uani 1 1 d . . . . .
H13 H 0.228668 -0.048312 0.470046 0.145 Uiso 1 1 calc R . . . .
C14 C 0.2599(3) 0.0656(9) 0.4741(4) 0.173(5) Uani 1 1 d . . . . .
H14 H 0.268767 0.049291 0.502844 0.208 Uiso 1 1 calc R . . . .
C15 C 0.2706(2) 0.1411(10) 0.4516(4) 0.151(4) Uani 1 1 d . . . . .
H15 H 0.287992 0.174031 0.463361 0.181 Uiso 1 1 calc R . . . .
C16 C 0.2566(2) 0.1712(8) 0.4117(3) 0.124(3) Uani 1 1 d . . . . .
H16 H 0.263497 0.227394 0.396951 0.149 Uiso 1 1 calc R . . . .
C17 C 0.23201(17) 0.1182(6) 0.3928(2) 0.088(2) Uani 1 1 d . . . . .
H17 H 0.223048 0.138041 0.364664 0.105 Uiso 1 1 calc R . . . .
C18 C 0.21423(13) -0.1032(4) 0.33060(19) 0.0584(15) Uani 1 1 d . . . . .
H18A H 0.208114 -0.126407 0.299991 0.070 Uiso 1 1 calc R . . . .
H18B H 0.233078 -0.066518 0.328930 0.070 Uiso 1 1 calc R . . . .
C19 C 0.21998(13) -0.1912(4) 0.36081(19) 0.0543(14) Uani 1 1 d . . . . .
C20 C 0.24716(16) -0.2036(5) 0.3849(3) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.261888 -0.154383 0.383147 0.105 Uiso 1 1 calc R . . . .
C21 C 0.2538(2) -0.2864(7) 0.4119(3) 0.126(2) Uani 1 1 d . . . . .
H21 H 0.272253 -0.291229 0.429171 0.152 Uiso 1 1 calc R . . . .
C22 C 0.2333(2) -0.3591(7) 0.4127(3) 0.126(2) Uani 1 1 d . . . . .
H22 H 0.238113 -0.416290 0.429562 0.152 Uiso 1 1 calc R . . . .
C23 C 0.20482(19) -0.3525(6) 0.3892(3) 0.096(2) Uani 1 1 d . . . . .
H23 H 0.190510 -0.402968 0.391086 0.115 Uiso 1 1 calc R . . . .
C24 C 0.19847(16) -0.2675(5) 0.3628(2) 0.0755(19) Uani 1 1 d . . . . .
H24 H 0.179778 -0.261493 0.346331 0.091 Uiso 1 1 calc R . . . .
C25 C 0.13311(11) 0.0766(4) 0.36592(17) 0.0471(13) Uani 1 1 d . . . . .
C26 C 0.13175(13) 0.1519(5) 0.39919(19) 0.0582(16) Uani 1 1 d . . . . .
C27 C 0.10928(17) 0.1447(6) 0.4310(2) 0.080(2) Uani 1 1 d . . . . .
H27 H 0.108491 0.193292 0.453564 0.096 Uiso 1 1 calc R . . . .
C28 C 0.08868(17) 0.0691(7) 0.4299(3) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.073374 0.068200 0.450281 0.106 Uiso 1 1 calc R . . . .
C29 C 0.09076(14) -0.0050(6) 0.3987(3) 0.085(2) Uani 1 1 d . . . . .
H29 H 0.077045 -0.057611 0.398670 0.102 Uiso 1 1 calc R . . . .
C30 C 0.11291(12) -0.0046(5) 0.3664(2) 0.0617(16) Uani 1 1 d . . . . .
C31 C 0.15425(15) 0.2383(5) 0.4027(2) 0.0686(17) Uani 1 1 d . . . . .
H31 H 0.169369 0.226250 0.380274 0.082 Uiso 1 1 calc R . . . .
C32 C 0.17141(19) 0.2443(6) 0.4501(3) 0.109(3) Uani 1 1 d . . . . .
H32A H 0.157159 0.254724 0.472998 0.164 Uiso 1 1 calc GR . . . .
H32B H 0.185556 0.298708 0.450529 0.164 Uiso 1 1 calc GR . . . .
H32C H 0.182234 0.183184 0.456215 0.164 Uiso 1 1 calc GR . . . .
C33 C 0.1389(2) 0.3380(5) 0.3905(3) 0.109(3) Uani 1 1 d . . . . .
H33A H 0.124471 0.329119 0.364828 0.164 Uiso 1 1 calc GR . . . .
H33B H 0.153996 0.385604 0.382912 0.164 Uiso 1 1 calc GR . . . .
H33C H 0.128567 0.361789 0.416259 0.164 Uiso 1 1 calc GR . . . .
C34 C 0.11412(14) -0.0913(5) 0.3346(2) 0.0759(19) Uani 1 1 d . . . . .
H34 H 0.131118 -0.080219 0.315244 0.091 Uiso 1 1 calc R . . . .
C35 C 0.08566(18) -0.1034(6) 0.3034(3) 0.111(3) Uani 1 1 d . . . . .
H35A H 0.068268 -0.106636 0.321377 0.167 Uiso 1 1 calc GR . . . .
H35B H 0.087005 -0.163723 0.285982 0.167 Uiso 1 1 calc GR . . . .
H35C H 0.083626 -0.047629 0.282888 0.167 Uiso 1 1 calc GR . . . .
C36 C 0.12042(16) -0.1907(6) 0.3613(3) 0.101(2) Uani 1 1 d . . . . .
H36A H 0.138033 -0.182878 0.382106 0.151 Uiso 1 1 calc GR . . . .
H36B H 0.123938 -0.243260 0.340063 0.151 Uiso 1 1 calc GR . . . .
H36C H 0.103165 -0.207111 0.378208 0.151 Uiso 1 1 calc GR . . . .
C37 C 0.19868(12) -0.0064(4) 0.24156(16) 0.0422(12) Uani 1 1 d . . . . .
C38 C 0.18693(12) -0.0819(4) 0.21187(18) 0.0483(13) Uani 1 1 d . . . . .
C39 C 0.20490(16) -0.1173(5) 0.1776(2) 0.0657(17) Uani 1 1 d . . . . .
H39 H 0.197505 -0.168143 0.158399 0.079 Uiso 1 1 calc R . . . .
C40 C 0.23301(17) -0.0786(5) 0.1719(2) 0.083(2) Uani 1 1 d . . . . .
H40 H 0.244437 -0.101444 0.148479 0.100 Uiso 1 1 calc R . . . .
C41 C 0.24419(15) -0.0061(5) 0.2011(2) 0.0710(18) Uani 1 1 d . . . . .
H41 H 0.263547 0.019086 0.197506 0.085 Uiso 1 1 calc R . . . .
C42 C 0.22768(12) 0.0311(4) 0.23561(18) 0.0490(13) Uani 1 1 d . . . . .
C43 C 0.15572(14) -0.1275(4) 0.2160(2) 0.0607(16) Uani 1 1 d . . . . .
H43 H 0.144618 -0.083713 0.235805 0.073 Uiso 1 1 calc R . . . .
C44 C 0.15799(18) -0.2299(5) 0.2392(3) 0.112(3) Uani 1 1 d . . . . .
H44A H 0.170482 -0.273043 0.222289 0.168 Uiso 1 1 calc GR . . . .
H44B H 0.138034 -0.258180 0.240133 0.168 Uiso 1 1 calc GR . . . .
H44C H 0.166878 -0.222529 0.269886 0.168 Uiso 1 1 calc GR . . . .
C45 C 0.13645(16) -0.1368(6) 0.1702(2) 0.095(2) Uani 1 1 d . . . . .
H45A H 0.135635 -0.073400 0.154961 0.142 Uiso 1 1 calc GR . . . .
H45B H 0.116221 -0.157575 0.175971 0.142 Uiso 1 1 calc GR . . . .
H45C H 0.145506 -0.185111 0.151111 0.142 Uiso 1 1 calc GR . . . .
C46 C 0.24172(12) 0.1152(5) 0.2647(2) 0.0620(16) Uani 1 1 d . . . . .
H46 H 0.227272 0.133351 0.287390 0.074 Uiso 1 1 calc R . . . .
C47 C 0.24755(15) 0.2081(5) 0.2364(2) 0.079(2) Uani 1 1 d . . . . .
H47A H 0.262476 0.193251 0.214927 0.119 Uiso 1 1 calc GR . . . .
H47B H 0.254871 0.260888 0.256282 0.119 Uiso 1 1 calc GR . . . .
H47C H 0.228961 0.228443 0.220074 0.119 Uiso 1 1 calc GR . . . .
C48 C 0.27191(13) 0.0840(6) 0.2911(3) 0.091(2) Uani 1 1 d . . . . .
H48A H 0.268695 0.024363 0.308184 0.136 Uiso 1 1 calc GR . . . .
H48B H 0.278642 0.136371 0.311648 0.136 Uiso 1 1 calc GR . . . .
H48C H 0.287087 0.071939 0.269687 0.136 Uiso 1 1 calc GR . . . .
C49 C 0.08242(10) 0.2927(3) 0.07539(15) 0.0340(11) Uani 1 1 d . . . . .
C50 C 0.05839(13) 0.2320(4) 0.00188(18) 0.0544(14) Uani 1 1 d . . . . .
H50A H 0.039766 0.198602 0.009007 0.065 Uiso 1 1 calc R . . . .
H50B H 0.074661 0.183235 0.004064 0.065 Uiso 1 1 calc R . . . .
C51 C 0.05488(12) 0.2712(4) -0.04624(19) 0.0523(14) Uani 1 1 d . . . . .
C52 C 0.03477(14) 0.2239(5) -0.0768(2) 0.0697(18) Uani 1 1 d . . . . .
H52 H 0.023399 0.170353 -0.067271 0.084 Uiso 1 1 calc R . . . .
C53 C 0.03136(18) 0.2560(7) -0.1219(3) 0.091(3) Uani 1 1 d . . . . .
H53 H 0.017493 0.224171 -0.142336 0.109 Uiso 1 1 calc R . . . .
C54 C 0.0478(2) 0.3324(8) -0.1364(3) 0.105(3) Uani 1 1 d . . . . .
H54 H 0.045390 0.352636 -0.166809 0.125 Uiso 1 1 calc R . . . .
C55 C 0.0684(2) 0.3812(6) -0.1066(3) 0.096(2) Uani 1 1 d . . . . .
H55 H 0.079515 0.435117 -0.116314 0.115 Uiso 1 1 calc R . . . .
C56 C 0.07187(15) 0.3482(5) -0.0626(2) 0.0669(17) Uani 1 1 d . . . . .
H56 H 0.086308 0.378934 -0.042733 0.080 Uiso 1 1 calc R . . . .
C57 C 0.04492(11) 0.3993(4) 0.03291(18) 0.0449(13) Uani 1 1 d . . . . .
H57A H 0.046254 0.429854 0.003102 0.054 Uiso 1 1 calc R . . . .
H57B H 0.052125 0.447574 0.055764 0.054 Uiso 1 1 calc R . . . .
C58 C 0.01222(12) 0.3768(4) 0.03957(19) 0.0481(13) Uani 1 1 d . . . . .
C59 C -0.00913(12) 0.3687(4) 0.0029(2) 0.0602(16) Uani 1 1 d . . . . .
H59 H -0.002750 0.373261 -0.026638 0.072 Uiso 1 1 calc R . . . .
C60 C -0.03901(18) 0.3543(5) 0.0088(4) 0.094(3) Uani 1 1 d . . . . .
H60 H -0.052746 0.348159 -0.016560 0.113 Uiso 1 1 calc R . . . .
C61 C -0.04904(19) 0.3488(6) 0.0518(5) 0.121(4) Uani 1 1 d . . . . .
H61 H -0.069601 0.339479 0.055860 0.145 Uiso 1 1 calc R . . . .
C62 C -0.0282(2) 0.3574(6) 0.0900(4) 0.113(3) Uani 1 1 d . . . . .
H62 H -0.034819 0.353404 0.119402 0.135 Uiso 1 1 calc R . . . .
C63 C 0.00240(17) 0.3717(5) 0.0835(2) 0.0788(19) Uani 1 1 d . . . . .
H63 H 0.016310 0.377898 0.108660 0.095 Uiso 1 1 calc R . . . .
C64 C 0.08170(12) 0.1055(4) 0.07746(17) 0.0467(13) Uani 1 1 d . . . . .
C65 C 0.10541(13) 0.0483(4) 0.06082(17) 0.0494(13) Uani 1 1 d . . . . .
C66 C 0.10050(15) -0.0496(4) 0.0495(2) 0.0644(17) Uani 1 1 d . . . . .
H66 H 0.116141 -0.086356 0.037918 0.077 Uiso 1 1 calc R . . . .
C67 C 0.07329(17) -0.0946(5) 0.0549(2) 0.0723(19) Uani 1 1 d . . . . .
H67 H 0.070628 -0.161790 0.048030 0.087 Uiso 1 1 calc R . . . .
C68 C 0.04981(16) -0.0397(5) 0.0704(2) 0.0753(19) Uani 1 1 d . . . . .
H68 H 0.031132 -0.070278 0.073577 0.090 Uiso 1 1 calc R . . . .
C69 C 0.05325(13) 0.0598(4) 0.0815(2) 0.0565(15) Uani 1 1 d . . . . .
C70 C 0.13615(13) 0.0937(4) 0.0526(2) 0.0596(15) Uani 1 1 d . . . . .
H70 H 0.137277 0.158356 0.068150 0.072 Uiso 1 1 calc R . . . .
C71 C 0.13903(16) 0.1125(6) 0.0019(2) 0.090(2) Uani 1 1 d . . . . .
H71A H 0.139709 0.049938 -0.013929 0.135 Uiso 1 1 calc GR . . . .
H71B H 0.157352 0.149073 -0.002248 0.135 Uiso 1 1 calc GR . . . .
H71C H 0.121830 0.150249 -0.010220 0.135 Uiso 1 1 calc GR . . . .
C72 C 0.16342(14) 0.0305(5) 0.0720(3) 0.089(2) Uani 1 1 d . . . . .
H72A H 0.162860 0.025495 0.104678 0.134 Uiso 1 1 calc GR . . . .
H72B H 0.182062 0.061792 0.064679 0.134 Uiso 1 1 calc GR . . . .
H72C H 0.162252 -0.034919 0.058818 0.134 Uiso 1 1 calc GR . . . .
C73 C 0.02584(14) 0.1143(5) 0.0965(3) 0.083(2) Uani 1 1 d . . . . .
H73 H 0.031177 0.184912 0.099847 0.099 Uiso 1 1 calc R . . . .
C74 C -0.00240(15) 0.1068(6) 0.0637(3) 0.123(3) Uani 1 1 d . . . . .
H74A H 0.003131 0.118078 0.032958 0.184 Uiso 1 1 calc GR . . . .
H74B H -0.016969 0.155946 0.071607 0.184 Uiso 1 1 calc GR . . . .
H74C H -0.011136 0.041580 0.065836 0.184 Uiso 1 1 calc GR . . . .
C75 C 0.01685(18) 0.0765(7) 0.1429(4) 0.127(3) Uani 1 1 d . . . . .
H75A H 0.011057 0.007736 0.140359 0.191 Uiso 1 1 calc GR . . . .
H75B H 0.000040 0.114960 0.152521 0.191 Uiso 1 1 calc GR . . . .
H75C H 0.033798 0.083213 0.165039 0.191 Uiso 1 1 calc GR . . . .
C76 C 0.10265(11) 0.4642(3) 0.08507(17) 0.0405(12) Uani 1 1 d . . . . .
C77 C 0.12434(12) 0.4728(4) 0.05217(19) 0.0531(14) Uani 1 1 d . . . . .
C78 C 0.13295(15) 0.5687(5) 0.0406(2) 0.0751(19) Uani 1 1 d . . . . .
H78 H 0.147094 0.576217 0.018649 0.090 Uiso 1 1 calc R . . . .
C79 C 0.12171(16) 0.6518(5) 0.0598(3) 0.081(2) Uani 1 1 d . . . . .
H79 H 0.127962 0.714364 0.050527 0.098 Uiso 1 1 calc R . . . .
C80 C 0.10170(15) 0.6438(4) 0.0918(2) 0.0648(17) Uani 1 1 d . . . . .
H80 H 0.094658 0.701184 0.105405 0.078 Uiso 1 1 calc R . . . .
C81 C 0.09107(11) 0.5505(4) 0.10552(17) 0.0471(13) Uani 1 1 d . . . . .
C82 C 0.14012(13) 0.3852(5) 0.0330(2) 0.0607(16) Uani 1 1 d . . . . .
H82 H 0.125984 0.328783 0.032162 0.073 Uiso 1 1 calc R . . . .
C83 C 0.15033(15) 0.4012(6) -0.0162(2) 0.087(2) Uani 1 1 d . . . . .
H83A H 0.133998 0.430555 -0.034917 0.131 Uiso 1 1 calc GR . . . .
H83B H 0.155656 0.338171 -0.028991 0.131 Uiso 1 1 calc GR . . . .
H83C H 0.167662 0.444627 -0.015181 0.131 Uiso 1 1 calc GR . . . .
C84 C 0.16813(15) 0.3569(5) 0.0648(2) 0.086(2) Uani 1 1 d . . . . .
H84A H 0.181191 0.413803 0.069225 0.130 Uiso 1 1 calc GR . . . .
H84B H 0.179020 0.303883 0.051233 0.130 Uiso 1 1 calc GR . . . .
H84C H 0.161578 0.335453 0.093874 0.130 Uiso 1 1 calc GR . . . .
C85 C 0.06805(13) 0.5468(4) 0.1411(2) 0.0597(15) Uani 1 1 d . . . . .
H85 H 0.062567 0.476793 0.145301 0.072 Uiso 1 1 calc R . . . .
C86 C 0.08140(17) 0.5857(6) 0.1873(2) 0.103(3) Uani 1 1 d . . . . .
H86A H 0.100732 0.554737 0.194597 0.155 Uiso 1 1 calc GR . . . .
H86B H 0.067820 0.570348 0.210581 0.155 Uiso 1 1 calc GR . . . .
H86C H 0.084016 0.656612 0.185549 0.155 Uiso 1 1 calc GR . . . .
C87 C 0.03911(15) 0.6031(6) 0.1275(3) 0.096(2) Uani 1 1 d . . . . .
H87A H 0.043134 0.673381 0.128273 0.144 Uiso 1 1 calc GR . . . .
H87B H 0.023937 0.587579 0.148431 0.144 Uiso 1 1 calc GR . . . .
H87C H 0.031903 0.584059 0.097077 0.144 Uiso 1 1 calc GR . . . .
H7A H 0.1885(8) 0.3820(16) 0.2833(19) 0.144 Uiso 1 1 d DR . . . .
H7B H 0.1921(7) 0.273(3) 0.2635(14) 0.144 Uiso 1 1 d DR . . . .
H1A H 0.0931(13) 0.050(4) 0.1824(17) 0.144 Uiso 1 1 d DR . . . .
H1B H 0.1166(11) 0.064(4) 0.2243(18) 0.144 Uiso 1 1 d DR . . . .
H1C H 0.0850(10) 0.117(5) 0.2242(18) 0.144 Uiso 1 1 d DR . . . .
H7C H 0.1811(8) 0.291(4) 0.3127(9) 0.144 Uiso 1 1 d DR . . . .
H4A H 0.0398(7) 0.278(4) 0.2256(10) 0.23(6) Uiso 1 1 d D . . . .
H4B H 0.0524(7) 0.254(3) 0.1783(12) 0.072(19) Uiso 1 1 d D . . . .
H4C H 0.0457(8) 0.3634(17) 0.1924(18) 0.14(3) Uiso 1 1 d D . . . .
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'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 '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 Al1 56.16(3) . . ?
Y2 Y1 H7B 99.8(11) . . ?
Y2 Y1 H1B 69.8(11) . . ?
Al1 Y1 H7B 113.4(7) . . ?
Al1 Y1 H1B 87.6(11) . . ?
Al2 Y1 Y2 63.76(3) . . ?
Al2 Y1 Al1 60.03(5) . . ?
Al2 Y1 H7B 54.1(9) . . ?
Al2 Y1 H1B 132.8(9) . . ?
O1 Y1 Y2 44.23(9) . . ?
O1 Y1 Al1 28.79(9) . . ?
O1 Y1 Al2 34.36(9) . . ?
O1 Y1 N2 168.23(12) . . ?
O1 Y1 C1 81.69(15) . . ?
O1 Y1 C2 79.92(16) . . ?
O1 Y1 C7 73.27(17) . . ?
O1 Y1 C10 155.64(13) . . ?
O1 Y1 H7B 88.2(9) . . ?
O1 Y1 H1B 102.7(8) . . ?
N1 Y1 Y2 162.82(9) . . ?
N1 Y1 Al1 110.11(10) . . ?
N1 Y1 Al2 120.88(10) . . ?
N1 Y1 O1 129.00(13) . . ?
N1 Y1 N2 56.44(13) . . ?
N1 Y1 C1 117.94(16) . . ?
N1 Y1 C2 148.55(17) . . ?
N1 Y1 C7 93.06(16) . . ?
N1 Y1 C10 28.42(13) . . ?
N1 Y1 H7B 95.4(11) . . ?
N1 Y1 H1B 101.4(14) . . ?
N2 Y1 Y2 134.14(9) . . ?
N2 Y1 Al1 162.68(10) . . ?
N2 Y1 Al2 134.69(10) . . ?
N2 Y1 C1 105.27(16) . . ?
N2 Y1 C2 92.84(16) . . ?
N2 Y1 C7 96.82(17) . . ?
N2 Y1 C10 28.04(13) . . ?
N2 Y1 H7B 80.6(9) . . ?
N2 Y1 H1B 85.0(9) . . ?
C1 Y1 Y2 50.28(12) . . ?
C1 Y1 Al1 69.98(13) . . ?
C1 Y1 Al2 111.78(13) . . ?
C1 Y1 C2 73.34(19) . . ?
C1 Y1 C7 148.38(18) . . ?
C1 Y1 C10 115.35(15) . . ?
C1 Y1 H7B 143.8(10) . . ?
C1 Y1 H1B 21.3(8) . . ?
C2 Y1 Y2 46.69(13) . . ?
C2 Y1 Al1 101.32(14) . . ?
C2 Y1 Al2 74.36(15) . . ?
C2 Y1 C7 83.4(2) . . ?
C2 Y1 C10 120.50(17) . . ?
C2 Y1 H7B 70.7(9) . . ?
C2 Y1 H1B 80.3(17) . . ?
C7 Y1 Y2 98.13(13) . . ?
C7 Y1 Al1 94.69(15) . . ?
C7 Y1 Al2 39.52(14) . . ?
C7 Y1 C10 94.74(16) . . ?
C7 Y1 H7B 21.3(4) . . ?
C7 Y1 H1B 163.7(17) . . ?
C10 Y1 Y2 159.99(10) . . ?
C10 Y1 Al1 137.89(10) . . ?
C10 Y1 Al2 132.85(10) . . ?
C10 Y1 H7B 86.9(11) . . ?
C10 Y1 H1B 94.4(9) . . ?
H7B Y1 H1B 146.7(18) . . ?
Y1 Y2 Al2 56.09(3) . . ?
Y1 Y2 H4B 105.2(10) . . ?
Al1 Y2 Y1 64.10(3) . . ?
Al1 Y2 Al2 60.17(5) . . ?
Al1 Y2 H4B 55.8(6) . . ?
Al2 Y2 H4B 113.9(5) . . ?
O1 Y2 Y1 44.33(9) . . ?
O1 Y2 Al1 33.86(9) . . ?
O1 Y2 Al2 29.47(9) . . ?
O1 Y2 N4 167.78(13) . . ?
O1 Y2 N5 129.54(13) . . ?
O1 Y2 C1 79.67(16) . . ?
O1 Y2 C2 82.07(16) . . ?
O1 Y2 C4 71.04(18) . . ?
O1 Y2 C49 155.26(13) . . ?
O1 Y2 H4B 89.6(7) . . ?
N4 Y2 Y1 132.89(9) . . ?
N4 Y2 Al1 135.27(10) . . ?
N4 Y2 Al2 162.71(10) . . ?
N4 Y2 C1 91.63(16) . . ?
N4 Y2 C2 103.78(17) . . ?
N4 Y2 C4 99.33(19) . . ?
N4 Y2 C49 28.23(12) . . ?
N4 Y2 H4B 79.8(6) . . ?
N5 Y2 Y1 163.79(9) . . ?
N5 Y2 Al1 120.23(10) . . ?
N5 Y2 Al2 110.90(10) . . ?
N5 Y2 N4 56.89(13) . . ?
N5 Y2 C1 147.04(16) . . ?
N5 Y2 C2 120.14(17) . . ?
N5 Y2 C4 93.56(17) . . ?
N5 Y2 C49 29.03(13) . . ?
N5 Y2 H4B 88.7(11) . . ?
C1 Y2 Y1 47.73(12) . . ?
C1 Y2 Al1 73.75(14) . . ?
C1 Y2 Al2 101.92(13) . . ?
C1 Y2 C4 81.31(19) . . ?
C1 Y2 C49 118.40(16) . . ?
C1 Y2 H4B 75.0(10) . . ?
C2 Y2 Y1 49.18(14) . . ?
C2 Y2 Al1 111.45(14) . . ?
C2 Y2 Al2 70.59(15) . . ?
C2 Y2 C1 73.26(19) . . ?
C2 Y2 C4 145.8(2) . . ?
C2 Y2 C49 118.02(17) . . ?
C2 Y2 H4B 148.1(11) . . ?
C4 Y2 Y1 96.71(14) . . ?
C4 Y2 Al1 37.67(16) . . ?
C4 Y2 Al2 93.36(17) . . ?
C4 Y2 C49 93.96(17) . . ?
C4 Y2 H4B 20.8(5) . . ?
C49 Y2 Y1 160.35(10) . . ?
C49 Y2 Al1 130.49(10) . . ?
C49 Y2 Al2 139.65(10) . . ?
C49 Y2 H4B 80.0(9) . . ?
Y1 Al1 H4A 121.5(17) . . ?
Y2 Al1 Y1 59.73(3) . . ?
Y2 Al1 H4A 82.2(9) . . ?
O1 Al1 Y1 38.12(12) . . ?
O1 Al1 Y2 45.49(12) . . ?
O1 Al1 C4 100.9(3) . . ?
O1 Al1 C5 116.8(3) . . ?
O1 Al1 C6 107.6(3) . . ?
O1 Al1 H4A 127.6(9) . . ?
C4 Al1 Y1 108.9(2) . . ?
C4 Al1 Y2 56.2(2) . . ?
C4 Al1 C6 113.3(3) . . ?
C4 Al1 H4A 28.8(6) . . ?
C5 Al1 Y1 138.7(3) . . ?
C5 Al1 Y2 134.8(2) . . ?
C5 Al1 C4 108.3(3) . . ?
C5 Al1 C6 109.9(3) . . ?
C5 Al1 H4A 99.8(17) . . ?
C6 Al1 Y1 70.3(2) . . ?
C6 Al1 Y2 115.1(2) . . ?
C6 Al1 H4A 92.1(12) . . ?
Y1 Al2 Y2 60.15(3) . . ?
Y1 Al2 H7A 82.1(6) . . ?
Y2 Al2 H7A 130.8(11) . . ?
O1 Al2 Y1 46.08(12) . . ?
O1 Al2 Y2 38.82(12) . . ?
O1 Al2 C7 100.4(2) . . ?
O1 Al2 C8 118.2(3) . . ?
O1 Al2 C9 105.2(2) . . ?
O1 Al2 H7A 126.9(6) . . ?
C7 Al2 Y1 55.33(18) . . ?
C7 Al2 Y2 108.65(18) . . ?
C7 Al2 H7A 26.8(5) . . ?
C8 Al2 Y1 135.9(2) . . ?
C8 Al2 Y2 140.4(2) . . ?
C8 Al2 C7 107.5(3) . . ?
C8 Al2 C9 112.2(3) . . ?
C8 Al2 H7A 88.6(12) . . ?
C9 Al2 Y1 111.93(19) . . ?
C9 Al2 Y2 66.98(18) . . ?
C9 Al2 C7 113.0(3) . . ?
C9 Al2 H7A 104.8(15) . . ?
Y2 O1 Y1 91.44(12) . . ?
Al1 O1 Y1 113.09(18) . . ?
Al1 O1 Y2 100.65(16) . . ?
Al1 O1 Al2 133.0(2) . . ?
Al2 O1 Y1 99.56(16) . . ?
Al2 O1 Y2 111.70(18) . . ?
C10 N1 Y1 96.8(3) . . ?
C10 N1 C25 128.0(4) . . ?
C25 N1 Y1 129.3(3) . . ?
C10 N2 Y1 95.9(3) . . ?
C10 N2 C37 132.3(4) . . ?
C37 N2 Y1 131.7(3) . . ?
C10 N3 C11 120.7(4) . . ?
C10 N3 C18 122.1(4) . . ?
C11 N3 C18 114.5(4) . . ?
C49 N4 Y2 95.1(3) . . ?
C49 N4 C64 129.0(4) . . ?
C64 N4 Y2 135.0(3) . . ?
C49 N5 Y2 95.9(3) . . ?
C49 N5 C76 123.2(4) . . ?
C76 N5 Y2 137.7(3) . . ?
C49 N6 C50 120.5(4) . . ?
C49 N6 C57 120.4(4) . . ?
C57 N6 C50 116.0(4) . . ?
Y1 C1 Y2 81.99(17) . . ?
Y1 C1 H1A 154(4) . . ?
Y1 C1 H1B 52(4) . . ?
Y1 C1 H1C 96(4) . . ?
Y2 C1 H1A 108(4) . . ?
Y2 C1 H1B 128(4) . . ?
Y2 C1 H1C 97(4) . . ?
H1A C1 H1B 107(3) . . ?
H1A C1 H1C 106(3) . . ?
H1B C1 H1C 110(3) . . ?
Y2 C2 Y1 84.13(18) . . ?
C3 C2 Y1 118.1(7) . . ?
C3 C2 Y2 155.1(7) . . ?
C2 C3 H3 180.0 . . ?
Y2 C4 H4A 146(3) . . ?
Y2 C4 H4B 67(2) . . ?
Y2 C4 H4C 108(3) . . ?
Al1 C4 Y2 86.1(3) . . ?
Al1 C4 H4A 75(2) . . ?
Al1 C4 H4B 136(2) . . ?
Al1 C4 H4C 111(3) . . ?
H4A C4 H4B 108(3) . . ?
H4A C4 H4C 105(3) . . ?
H4B C4 H4C 110(3) . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Y1 C7 H7A 162(2) . . ?
Y1 C7 H7B 77(3) . . ?
Y1 C7 H7C 87(3) . . ?
Al2 C7 Y1 85.2(2) . . ?
Al2 C7 H7A 77(2) . . ?
Al2 C7 H7B 122(3) . . ?
Al2 C7 H7C 127(3) . . ?
H7A C7 H7B 112(3) . . ?
H7A C7 H7C 105(3) . . ?
H7B C7 H7C 106(3) . . ?
H7C C7 Y1 87(3) . . ?
H7C C7 Al2 127(3) . . ?
H7C C7 H7A 105(3) . . ?
H7C C7 H7B 106(3) . . ?
H7C C7 H7C 0(6) . . ?
Al2 C8 H8A 109.5 . . ?
Al2 C8 H8B 109.5 . . ?
Al2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al2 C9 H9A 109.5 . . ?
Al2 C9 H9B 109.5 . . ?
Al2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 Y1 54.8(2) . . ?
N1 C10 N3 122.6(4) . . ?
N2 C10 Y1 56.1(2) . . ?
N2 C10 N1 110.8(4) . . ?
N2 C10 N3 126.6(4) . . ?
N3 C10 Y1 176.1(3) . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
N3 C11 C12 115.0(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 C17 117.0(7) . . ?
C17 C12 C11 122.3(5) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(9) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 122.1(7) . . ?
C12 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N3 C18 H18A 108.7 . . ?
N3 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 N3 114.2(4) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 C24 117.8(6) . . ?
C24 C19 C18 121.1(5) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(7) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(8) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(8) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.8(7) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 C23 120.6(7) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 N1 118.6(5) . . ?
C26 C25 C30 119.5(5) . . ?
C30 C25 N1 121.5(5) . . ?
C25 C26 C27 118.2(6) . . ?
C25 C26 C31 122.4(5) . . ?
C27 C26 C31 119.4(6) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(7) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C34 123.2(5) . . ?
C29 C30 C25 118.6(7) . . ?
C29 C30 C34 118.2(6) . . ?
C26 C31 H31 107.3 . . ?
C26 C31 C32 112.3(6) . . ?
C26 C31 C33 111.9(6) . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C33 C31 C32 110.3(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.6 . . ?
C30 C34 C36 111.4(6) . . ?
C35 C34 C30 113.5(6) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 108.9(6) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N2 117.8(4) . . ?
C42 C37 N2 122.4(5) . . ?
C42 C37 C38 118.9(5) . . ?
C37 C38 C43 122.6(5) . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 C43 118.5(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.1(6) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C46 122.6(5) . . ?
C41 C42 C37 119.6(5) . . ?
C41 C42 C46 117.7(5) . . ?
C38 C43 H43 107.2 . . ?
C38 C43 C44 111.4(5) . . ?
C38 C43 C45 114.4(5) . . ?
C44 C43 H43 107.2 . . ?
C45 C43 H43 107.2 . . ?
C45 C43 C44 109.3(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 107.8 . . ?
C42 C46 C47 112.1(5) . . ?
C42 C46 C48 112.4(5) . . ?
C47 C46 H46 107.8 . . ?
C47 C46 C48 108.7(5) . . ?
C48 C46 H46 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 Y2 56.7(2) . . ?
N4 C49 N5 110.7(4) . . ?
N4 C49 N6 128.2(4) . . ?
N5 C49 Y2 55.0(2) . . ?
N6 C49 Y2 167.2(3) . . ?
N6 C49 N5 120.9(4) . . ?
N6 C50 H50A 109.1 . . ?
N6 C50 H50B 109.1 . . ?
N6 C50 C51 112.4(4) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C52 C51 C50 118.2(6) . . ?
C52 C51 C56 117.4(6) . . ?
C56 C51 C50 124.3(5) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(7) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(7) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(8) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.9 . . ?
C56 C55 C54 118.2(8) . . ?
C56 C55 H55 120.9 . . ?
C51 C56 H56 118.6 . . ?
C55 C56 C51 122.8(7) . . ?
C55 C56 H56 118.6 . . ?
N6 C57 H57A 108.6 . . ?
N6 C57 H57B 108.6 . . ?
N6 C57 C58 114.8(4) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C59 C58 C57 121.7(5) . . ?
C59 C58 C63 118.5(6) . . ?
C63 C58 C57 119.5(5) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(8) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.7(8) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(7) . . ?
C62 C63 H63 120.0 . . ?
C65 C64 N4 117.6(5) . . ?
C69 C64 N4 123.5(5) . . ?
C69 C64 C65 118.5(5) . . ?
C64 C65 C70 121.7(5) . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 C70 118.4(5) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.6(6) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(6) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.6(6) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C73 123.4(5) . . ?
C68 C69 C64 119.1(6) . . ?
C68 C69 C73 117.5(6) . . ?
C65 C70 H70 107.5 . . ?
C65 C70 C71 110.7(5) . . ?
C65 C70 C72 113.7(5) . . ?
C71 C70 H70 107.5 . . ?
C71 C70 C72 109.7(5) . . ?
C72 C70 H70 107.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73 107.9 . . ?
C69 C73 C74 114.9(7) . . ?
C69 C73 C75 111.1(6) . . ?
C74 C73 H73 107.9 . . ?
C74 C73 C75 106.9(6) . . ?
C75 C73 H73 107.9 . . ?
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 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N5 121.7(4) . . ?
C77 C76 C81 120.2(5) . . ?
C81 C76 N5 117.7(4) . . ?
C76 C77 C82 123.2(5) . . ?
C78 C77 C76 116.9(6) . . ?
C78 C77 C82 119.7(5) . . ?
C77 C78 H78 118.4 . . ?
C79 C78 C77 123.2(6) . . ?
C79 C78 H78 118.4 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.1(6) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.4(6) . . ?
C81 C80 H80 119.3 . . ?
C76 C81 C85 123.0(5) . . ?
C80 C81 C76 118.2(5) . . ?
C80 C81 C85 118.8(5) . . ?
C77 C82 H82 107.8 . . ?
C77 C82 C83 114.3(5) . . ?
C77 C82 C84 109.9(5) . . ?
C83 C82 H82 107.8 . . ?
C84 C82 H82 107.8 . . ?
C84 C82 C83 109.0(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C85 H85 107.6 . . ?
C81 C85 C86 111.3(5) . . ?
C81 C85 C87 113.3(5) . . ?
C86 C85 H85 107.6 . . ?
C87 C85 H85 107.6 . . ?
C87 C85 C86 109.3(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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 3.3356(7) . ?
Y1 Al1 3.4741(18) . ?
Y1 Al2 3.1917(17) . ?
Y1 O1 2.331(4) . ?
Y1 N1 2.326(4) . ?
Y1 N2 2.358(4) . ?
Y1 C1 2.493(6) . ?
Y1 C2 2.537(6) . ?
Y1 C7 2.634(6) . ?
Y1 C10 2.826(5) . ?
Y1 H7B 2.59(4) . ?
Y1 H1B 2.05(6) . ?
Y2 Al1 3.2078(19) . ?
Y2 Al2 3.4496(17) . ?
Y2 O1 2.328(4) . ?
Y2 N4 2.375(4) . ?
Y2 N5 2.331(4) . ?
Y2 C1 2.591(5) . ?
Y2 C2 2.440(6) . ?
Y2 C4 2.672(8) . ?
Y2 C49 2.830(4) . ?
Y2 H4B 2.45(3) . ?
Al1 O1 1.819(4) . ?
Al1 C4 1.965(8) . ?
Al1 C5 1.953(7) . ?
Al1 C6 1.974(7) . ?
Al1 H4A 1.96(3) . ?
Al2 O1 1.827(4) . ?
Al2 C7 2.038(7) . ?
Al2 C8 1.963(7) . ?
Al2 C9 1.987(6) . ?
Al2 H7A 2.04(3) . ?
N1 C10 1.354(6) . ?
N1 C25 1.421(6) . ?
N2 C10 1.336(6) . ?
N2 C37 1.437(6) . ?
N3 C10 1.378(6) . ?
N3 C11 1.477(6) . ?
N3 C18 1.487(6) . ?
N4 C49 1.344(6) . ?
N4 C64 1.442(6) . ?
N5 C49 1.380(6) . ?
N5 C76 1.437(6) . ?
N6 C49 1.362(6) . ?
N6 C50 1.486(6) . ?
N6 C57 1.472(6) . ?
C1 H1A 1.003(19) . ?
C1 H1B 0.945(19) . ?
C1 H1C 0.965(19) . ?
C2 C3 1.065(12) . ?
C3 H3 0.9300 . ?
C4 H4A 0.976(18) . ?
C4 H4B 0.950(19) . ?
C4 H4C 0.962(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.945(19) . ?
C7 H7B 0.965(19) . ?
C7 H7C 0.997(19) . ?
C7 H7C 0.997(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(8) . ?
C12 C13 1.373(8) . ?
C12 C17 1.373(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.425(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.312(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.347(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(10) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.488(7) . ?
C19 C20 1.359(8) . ?
C19 C24 1.398(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.332(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(8) . ?
C25 C30 1.408(8) . ?
C26 C27 1.408(9) . ?
C26 C31 1.524(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.361(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(8) . ?
C30 C34 1.495(9) . ?
C31 H31 0.9800 . ?
C31 C32 1.537(9) . ?
C31 C33 1.532(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.511(9) . ?
C34 C36 1.563(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.411(7) . ?
C37 C42 1.395(7) . ?
C38 C39 1.402(7) . ?
C38 C43 1.518(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(8) . ?
C42 C46 1.522(8) . ?
C43 H43 0.9800 . ?
C43 C44 1.534(9) . ?
C43 C45 1.545(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.530(8) . ?
C46 C48 1.551(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.502(8) . ?
C51 C52 1.372(8) . ?
C51 C56 1.382(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.341(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(9) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.498(7) . ?
C58 C59 1.384(7) . ?
C58 C63 1.387(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.353(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.365(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.404(13) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.410(7) . ?
C64 C69 1.408(7) . ?
C65 C66 1.369(7) . ?
C65 C70 1.519(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.361(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(8) . ?
C69 C73 1.503(8) . ?
C70 H70 0.9800 . ?
C70 C71 1.521(8) . ?
C70 C72 1.548(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9800 . ?
C73 C74 1.525(9) . ?
C73 C75 1.527(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.406(7) . ?
C76 C81 1.415(7) . ?
C77 C78 1.390(7) . ?
C77 C82 1.494(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.357(9) . ?
C79 H79 0.9300 . ?
C79 C80 1.335(9) . ?
C80 H80 0.9300 . ?
C80 C81 1.404(7) . ?
C81 C85 1.504(8) . ?
C82 H82 0.9800 . ?
C82 C83 1.553(8) . ?
C82 C84 1.544(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85 0.9800 . ?
C85 C86 1.529(8) . ?
C85 C87 1.513(8) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 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 -0.147 0.250 269.6 0.0 toluene
2 0.000 0.147 0.750 269.6 0.0 toluene
3 0.222 0.195 0.591 89.2 0.0 toluene
4 0.222 0.805 0.091 89.2 0.0 toluene
5 0.214 0.261 0.993 22.3 1.4 ?
6 0.214 0.739 0.493 22.3 1.4 ?
7 0.278 0.305 0.409 89.2 0.0 ?
8 0.278 0.695 0.909 89.2 0.0 ?
9 0.286 0.239 0.007 22.3 1.4 ?
10 0.286 0.761 0.507 22.3 1.4 ?
11 0.500 0.353 0.250 269.6 0.0 ?
12 0.500 0.647 0.750 269.6 0.0 ?
13 0.722 0.305 0.091 89.2 0.0 ?
14 0.722 0.695 0.591 89.2 0.0 ?
15 0.714 0.239 0.493 22.3 1.3 ?
16 0.714 0.761 0.993 22.3 1.3 ?
17 0.778 0.195 0.909 89.2 0.0 ?
18 0.778 0.805 0.409 89.2 0.0 ?
19 0.786 0.261 0.507 22.3 1.4 ?
20 0.786 0.739 0.007 22.3 1.4 ?
