#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:21:29 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569608.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_1569608
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         'C86 H118 Al2 N6 Y2'
_chemical_formula_sum            'C86 H118 Al2 N6 Y2'
_chemical_formula_weight         1467.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                117.778(5)
_cell_angle_beta                 93.671(6)
_cell_angle_gamma                98.197(6)
_cell_formula_units_Z            2
_cell_length_a                   13.575(5)
_cell_length_b                   18.655(7)
_cell_length_c                   19.146(8)
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.43
_cell_volume                     4199(3)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17561
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.216
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14597
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0537
_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)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6809
_reflns_number_total             14597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           a20504c
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569608
_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   0.931
_shelx_estimated_absorpt_t_min   0.802
_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 N(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H6C-H6B
 1.6 with sigma of 0.02
 H6B-H6A
 1.6 with sigma of 0.02
 H6C-H6A
 1.6 with sigma of 0.02
 C6-H6A = C6-H6C = C6-H6B
 0.98 with sigma of 0.02
 C8-H8A = C8-H8C = C8-H8B
 0.98 with sigma of 0.02
 C3-H3C = C3-H3A = C3-H3B
 0.98 with sigma of 0.02
 C5-H5A = C5-H5C = C5-H5B
 0.98 with sigma of 0.02
 H6C-H8A = H8A-H8C
 1.6 with sigma of 0.02
 H8C-H8B
 1.6 with sigma of 0.02
 H8A-H8B
 1.6 with sigma of 0.02
 H3B-H3C
 1.6 with sigma of 0.02
 H3C-H3A
 1.6 with sigma of 0.02
 H3B-H3A
 1.6 with sigma of 0.02
 H5B-H5A
 1.6 with sigma of 0.02
 H5A-H5C
 1.6 with sigma of 0.02
 H5C-H5B
 1.6 with sigma of 0.02
 C1-H1B = C1-H1A = C1-H1C
 0.98 with sigma of 0.02
 H1A-H1B
 1.6 with sigma of 0.02
 H1B-H1C
 1.6 with sigma of 0.02
 H1A-H1C
 1.6 with sigma of 0.02
 C2-H2
 0.98 with sigma of 0.02
 C2-H5A \\sim C2-H5B \\sim C2-H5C
 with sigma of 0.02
 C2-H6A \\sim C2-H6B \\sim C2-H6C
 with sigma of 0.02
 C2-H8A \\sim C2-H8B \\sim C2-H8C
 with sigma of 0.02
 C2-H1A \\sim C2-H1B \\sim C2-H1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C26)
Uanis(C61) = Uanis(C62)
Uanis(C62) = Uanis(C70)
Uanis(C63) = Uanis(C64)
Uanis(C82) = Uanis(C83)
Uanis(C83) = Uanis(C84)
Uanis(C81) = Uanis(C86)
Uanis(C81) = Uanis(C82)
Uanis(C80) = Uanis(C81)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31), C55(H55), C58(H58), C67(H67), C70(H70)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C41(H41A,H41B), C73(H73A,H73B), C80(H80A,H80B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C24(H24), C25(H25), C26(H26), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
4.d Fitted hexagon refined as free rotating group:
 C81(C82,C83,C84,C85,C86)
4.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.20383(4) 0.58591(3) 0.31682(3) 0.04388(16) Uani 1 1 d . . . . .
Y2 Y 0.29770(4) 0.39562(3) 0.21808(3) 0.04561(16) Uani 1 1 d . . . . .
Al1 Al 0.31001(12) 0.50105(9) 0.39619(9) 0.0480(4) Uani 1 1 d . . . . .
Al2 Al 0.07605(12) 0.41153(9) 0.22683(10) 0.0515(4) Uani 1 1 d . . . . .
C1 C 0.3165(4) 0.5298(3) 0.2115(3) 0.0514(14) Uani 1 1 d D . . . .
C2 C 0.1886(4) 0.4543(3) 0.3149(3) 0.0433(13) Uani 1 1 d D . . . .
C3 C 0.3453(4) 0.6270(3) 0.4383(3) 0.0563(15) Uani 1 1 d D . . . .
C4 C 0.3143(4) 0.4713(3) 0.4814(3) 0.0727(17) Uani 1 1 d . . . . .
H4A H 0.250950 0.473805 0.501184 0.109 Uiso 1 1 calc GR . . . .
H4B H 0.367085 0.509124 0.523924 0.109 Uiso 1 1 calc GR . . . .
H4C H 0.326835 0.416170 0.460828 0.109 Uiso 1 1 calc GR . . . .
C5 C 0.4317(4) 0.4631(4) 0.3399(3) 0.0722(18) Uani 1 1 d D . . . .
C6 C 0.0446(4) 0.5083(3) 0.2091(4) 0.0701(17) Uani 1 1 d D . . . .
C7 C -0.0550(4) 0.3577(4) 0.2355(4) 0.089(2) Uani 1 1 d . . . . .
H7A H -0.044722 0.318738 0.253537 0.133 Uiso 1 1 calc GR . . . .
H7B H -0.096497 0.329318 0.184238 0.133 Uiso 1 1 calc GR . . . .
H7C H -0.087542 0.398684 0.273032 0.133 Uiso 1 1 calc GR . . . .
C8 C 0.1231(4) 0.3352(3) 0.1189(4) 0.0672(17) Uani 1 1 d D . . . .
C9 C 0.1784(3) 0.7506(3) 0.3644(3) 0.0392(12) Uani 1 1 d . . . . .
C10 C 0.0275(4) 0.6960(3) 0.4080(3) 0.0396(12) Uani 1 1 d . . . . .
C11 C -0.0572(4) 0.6988(3) 0.3646(3) 0.0453(13) Uani 1 1 d . . . . .
C12 C -0.1524(4) 0.6834(3) 0.3844(4) 0.0665(16) Uani 1 1 d . . . . .
H12 H -0.208929 0.685102 0.355505 0.080 Uiso 1 1 calc R . . . .
C13 C -0.1634(4) 0.6660(4) 0.4454(4) 0.0699(17) Uani 1 1 d . . . . .
H13 H -0.227307 0.653791 0.456774 0.084 Uiso 1 1 calc R . . . .
C14 C -0.0792(5) 0.6665(4) 0.4905(4) 0.0730(18) Uani 1 1 d . . . . .
H14 H -0.086927 0.656576 0.533279 0.088 Uiso 1 1 calc R . . . .
C15 C 0.0159(4) 0.6815(3) 0.4730(3) 0.0521(14) Uani 1 1 d . . . . .
C16 C 0.1043(4) 0.6850(4) 0.5276(4) 0.0700(18) Uani 1 1 d . . . . .
H16 H 0.165581 0.694941 0.506342 0.084 Uiso 1 1 calc R . . . .
C17 C 0.1136(5) 0.7554(4) 0.6126(4) 0.094(2) Uani 1 1 d . . . . .
H17A H 0.115577 0.806549 0.611567 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.174393 0.758541 0.643298 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.056790 0.745449 0.636428 0.141 Uiso 1 1 calc GR . . . .
C18 C 0.1003(5) 0.6035(4) 0.5289(4) 0.107(3) Uani 1 1 d . . . . .
H18A H 0.040036 0.591254 0.548194 0.160 Uiso 1 1 calc GR . . . .
H18B H 0.157945 0.607842 0.563425 0.160 Uiso 1 1 calc GR . . . .
H18C H 0.100350 0.559969 0.475847 0.160 Uiso 1 1 calc GR . . . .
C19 C -0.0538(4) 0.7195(4) 0.2970(3) 0.0613(15) Uani 1 1 d . . . . .
H19 H 0.016569 0.727673 0.288772 0.074 Uiso 1 1 calc R . . . .
C20 C -0.0911(5) 0.7990(4) 0.3173(4) 0.089(2) Uani 1 1 d . . . . .
H20A H -0.160880 0.791786 0.323256 0.134 Uiso 1 1 calc GR . . . .
H20B H -0.083107 0.812569 0.275067 0.134 Uiso 1 1 calc GR . . . .
H20C H -0.052735 0.842981 0.366250 0.134 Uiso 1 1 calc GR . . . .
C21 C -0.1147(5) 0.6511(4) 0.2183(4) 0.091(2) Uani 1 1 d . . . . .
H21A H -0.185219 0.648473 0.221943 0.136 Uiso 1 1 calc GR . . . .
H21B H -0.097522 0.599168 0.207691 0.136 Uiso 1 1 calc GR . . . .
H21C H -0.099708 0.662700 0.175868 0.136 Uiso 1 1 calc GR . . . .
C22 C 0.3058(4) 0.7455(3) 0.2732(3) 0.0457(13) Uani 1 1 d . . . . .
C23 C 0.4064(4) 0.7795(3) 0.3054(3) 0.0546(14) Uani 1 1 d . . . . .
C24 C 0.4701(4) 0.8045(3) 0.2627(4) 0.0720(17) Uani 1 1 d . . . . .
H24 H 0.537543 0.827383 0.283988 0.086 Uiso 1 1 calc R . . . .
C25 C 0.4348(5) 0.7957(4) 0.1905(4) 0.0847(15) Uani 1 1 d . . . . .
H25 H 0.477806 0.814065 0.163728 0.102 Uiso 1 1 calc R . . . .
C26 C 0.3374(5) 0.7605(4) 0.1572(4) 0.0847(15) Uani 1 1 d . . . . .
H26 H 0.314811 0.753981 0.107283 0.102 Uiso 1 1 calc R . . . .
C27 C 0.2698(4) 0.7337(3) 0.1969(4) 0.0583(15) Uani 1 1 d . . . . .
C28 C 0.1650(5) 0.6932(4) 0.1555(4) 0.0732(18) Uani 1 1 d . . . . .
H28 H 0.127471 0.680820 0.191962 0.088 Uiso 1 1 calc R . . . .
C29 C 0.1612(5) 0.6119(4) 0.0800(4) 0.107(2) Uani 1 1 d . . . . .
H29A H 0.192267 0.622722 0.041283 0.161 Uiso 1 1 calc GR . . . .
H29B H 0.092335 0.584593 0.058571 0.161 Uiso 1 1 calc GR . . . .
H29C H 0.196526 0.577301 0.092376 0.161 Uiso 1 1 calc GR . . . .
C30 C 0.1116(6) 0.7488(5) 0.1351(4) 0.125(3) Uani 1 1 d . . . . .
H30A H 0.111370 0.799220 0.182945 0.187 Uiso 1 1 calc GR . . . .
H30B H 0.043525 0.721191 0.110726 0.187 Uiso 1 1 calc GR . . . .
H30C H 0.146142 0.761219 0.098631 0.187 Uiso 1 1 calc GR . . . .
C31 C 0.4537(4) 0.7925(3) 0.3855(4) 0.0645(16) Uani 1 1 d . . . . .
H31 H 0.400349 0.773815 0.408871 0.077 Uiso 1 1 calc R . . . .
C32 C 0.5350(4) 0.7404(4) 0.3765(4) 0.096(2) Uani 1 1 d . . . . .
H32A H 0.591608 0.760777 0.358665 0.144 Uiso 1 1 calc GR . . . .
H32B H 0.507943 0.683785 0.338042 0.144 Uiso 1 1 calc GR . . . .
H32C H 0.556321 0.744033 0.427005 0.144 Uiso 1 1 calc GR . . . .
C33 C 0.4985(4) 0.8829(4) 0.4450(4) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.550817 0.903345 0.423606 0.129 Uiso 1 1 calc GR . . . .
H33B H 0.526113 0.887047 0.494440 0.129 Uiso 1 1 calc GR . . . .
H33C H 0.446807 0.915064 0.454137 0.129 Uiso 1 1 calc GR . . . .
C34 C 0.1319(4) 0.8720(3) 0.4740(3) 0.0474(13) Uani 1 1 d . . . . .
H34A H 0.087143 0.830087 0.479403 0.057 Uiso 1 1 calc R . . . .
H34B H 0.092385 0.910911 0.472685 0.057 Uiso 1 1 calc R . . . .
C35 C 0.2107(4) 0.9168(3) 0.5462(3) 0.0526(14) Uani 1 1 d . . . . .
C36 C 0.2017(5) 0.9913(4) 0.6083(4) 0.0787(19) Uani 1 1 d . . . . .
H36 H 0.148610 1.015975 0.603483 0.094 Uiso 1 1 calc R . . . .
C37 C 0.2700(8) 1.0302(5) 0.6776(5) 0.120(3) Uani 1 1 d . . . . .
H37 H 0.261199 1.079746 0.719571 0.144 Uiso 1 1 calc R . . . .
C38 C 0.3517(7) 0.9960(6) 0.6851(5) 0.117(3) Uani 1 1 d . . . . .
H38 H 0.398426 1.022877 0.731451 0.140 Uiso 1 1 calc R . . . .
C39 C 0.3627(6) 0.9230(5) 0.6240(5) 0.101(2) Uani 1 1 d . . . . .
H39 H 0.417043 0.899394 0.628343 0.121 Uiso 1 1 calc R . . . .
C40 C 0.2936(5) 0.8842(4) 0.5560(4) 0.0778(18) Uani 1 1 d . . . . .
H40 H 0.302195 0.834162 0.514695 0.093 Uiso 1 1 calc R . . . .
C41 C 0.2287(4) 0.8908(3) 0.3756(3) 0.0656(17) Uani 1 1 d . . . . .
H41A H 0.237462 0.861084 0.319912 0.079 Uiso 1 1 calc R . . . .
H41B H 0.295004 0.911634 0.407345 0.079 Uiso 1 1 calc R . . . .
C42 C 0.1804(4) 0.9631(3) 0.3881(4) 0.0530(14) Uani 1 1 d . . . . .
C43 C 0.1001(5) 0.9573(4) 0.3376(4) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.071736 0.906580 0.293567 0.107 Uiso 1 1 calc R . . . .
C44 C 0.0598(6) 1.0279(6) 0.3518(6) 0.117(3) Uani 1 1 d . . . . .
H44 H 0.003918 1.023644 0.318368 0.140 Uiso 1 1 calc R . . . .
C45 C 0.1023(7) 1.1000(6) 0.4132(7) 0.111(4) Uani 1 1 d . . . . .
H45 H 0.076341 1.146509 0.421956 0.133 Uiso 1 1 calc R . . . .
C46 C 0.1817(7) 1.1080(4) 0.4631(5) 0.115(3) Uani 1 1 d . . . . .
H46 H 0.210743 1.159288 0.506027 0.138 Uiso 1 1 calc R . . . .
C47 C 0.2196(5) 1.0386(4) 0.4494(4) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.274806 1.044234 0.484266 0.102 Uiso 1 1 calc R . . . .
C48 C 0.3964(3) 0.2697(3) 0.1163(3) 0.0406(12) Uani 1 1 d . . . . .
C49 C 0.4545(4) 0.3664(3) 0.0650(3) 0.0450(13) Uani 1 1 d . . . . .
C50 C 0.4021(4) 0.3516(3) -0.0077(3) 0.0525(14) Uani 1 1 d . . . . .
C51 C 0.4578(6) 0.3753(4) -0.0552(4) 0.0754(19) Uani 1 1 d . . . . .
H51 H 0.426496 0.362560 -0.105338 0.091 Uiso 1 1 calc R . . . .
C52 C 0.5543(7) 0.4156(4) -0.0320(5) 0.094(3) Uani 1 1 d . . . . .
H52 H 0.588079 0.430513 -0.065425 0.113 Uiso 1 1 calc R . . . .
C53 C 0.6023(5) 0.4345(4) 0.0412(5) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.669028 0.462177 0.057445 0.100 Uiso 1 1 calc R . . . .
C54 C 0.5516(4) 0.4123(3) 0.0917(4) 0.0570(15) Uani 1 1 d . . . . .
C55 C 0.2933(5) 0.3114(3) -0.0362(3) 0.0624(16) Uani 1 1 d . . . . .
H55 H 0.272183 0.288965 -0.001188 0.075 Uiso 1 1 calc R . . . .
C56 C 0.2291(5) 0.3768(4) -0.0269(3) 0.0838(19) Uani 1 1 d . . . . .
H56A H 0.241443 0.420232 0.027479 0.126 Uiso 1 1 calc GR . . . .
H56B H 0.159060 0.351309 -0.041156 0.126 Uiso 1 1 calc GR . . . .
H56C H 0.247000 0.399450 -0.061333 0.126 Uiso 1 1 calc GR . . . .
C57 C 0.2723(5) 0.2397(4) -0.1215(3) 0.094(2) Uani 1 1 d . . . . .
H57A H 0.291180 0.259675 -0.157660 0.141 Uiso 1 1 calc GR . . . .
H57B H 0.201909 0.215413 -0.134911 0.141 Uiso 1 1 calc GR . . . .
H57C H 0.310700 0.198869 -0.125370 0.141 Uiso 1 1 calc GR . . . .
C58 C 0.6060(5) 0.4407(4) 0.1730(4) 0.0802(19) Uani 1 1 d . . . . .
H58 H 0.567225 0.411639 0.196817 0.096 Uiso 1 1 calc R . . . .
C59 C 0.6102(5) 0.5333(4) 0.2256(4) 0.107(2) Uani 1 1 d . . . . .
H59A H 0.656899 0.563924 0.208958 0.160 Uiso 1 1 calc GR . . . .
H59B H 0.631889 0.548563 0.280265 0.160 Uiso 1 1 calc GR . . . .
H59C H 0.544601 0.545441 0.220594 0.160 Uiso 1 1 calc GR . . . .
C60 C 0.7146(5) 0.4256(5) 0.1769(5) 0.144(3) Uani 1 1 d . . . . .
H60A H 0.713447 0.367276 0.151163 0.215 Uiso 1 1 calc GR . . . .
H60B H 0.744763 0.450187 0.231745 0.215 Uiso 1 1 calc GR . . . .
H60C H 0.753246 0.449983 0.150380 0.215 Uiso 1 1 calc GR . . . .
C61 C 0.3619(5) 0.2268(3) 0.2203(3) 0.0693(10) Uani 1 1 d . . . . .
C62 C 0.4583(5) 0.2285(3) 0.2556(3) 0.0693(10) Uani 1 1 d . . . . .
C63 C 0.4646(7) 0.1933(5) 0.3055(5) 0.132(2) Uani 1 1 d . . . . .
H63 H 0.527087 0.194400 0.329324 0.158 Uiso 1 1 calc R . . . .
C64 C 0.3783(7) 0.1571(6) 0.3195(5) 0.132(2) Uani 1 1 d . . . . .
H64 H 0.383372 0.132815 0.352078 0.158 Uiso 1 1 calc R . . . .
C65 C 0.2865(6) 0.1559(5) 0.2875(5) 0.123(3) Uani 1 1 d . . . . .
H65 H 0.229579 0.131834 0.299175 0.147 Uiso 1 1 calc R . . . .
C66 C 0.2751(6) 0.1899(4) 0.2370(4) 0.088(2) Uani 1 1 d . . . . .
C67 C 0.1729(6) 0.1837(5) 0.1995(5) 0.100(3) Uani 1 1 d . . . . .
H67 H 0.179253 0.217276 0.172410 0.120 Uiso 1 1 calc R . . . .
C68 C 0.1262(6) 0.0954(6) 0.1373(5) 0.147(3) Uani 1 1 d . . . . .
H68A H 0.166560 0.076434 0.095160 0.220 Uiso 1 1 calc GR . . . .
H68B H 0.059464 0.093517 0.115647 0.220 Uiso 1 1 calc GR . . . .
H68C H 0.122995 0.060555 0.161678 0.220 Uiso 1 1 calc GR . . . .
C69 C 0.1001(6) 0.2172(4) 0.2617(5) 0.150(4) Uani 1 1 d . . . . .
H69A H 0.087008 0.181870 0.285141 0.225 Uiso 1 1 calc GR . . . .
H69B H 0.037948 0.218422 0.235643 0.225 Uiso 1 1 calc GR . . . .
H69C H 0.130269 0.272096 0.302635 0.225 Uiso 1 1 calc GR . . . .
C70 C 0.5575(5) 0.2648(3) 0.2430(3) 0.0693(10) Uani 1 1 d . . . . .
H70 H 0.543604 0.289950 0.209332 0.083 Uiso 1 1 calc R . . . .
C71 C 0.6154(5) 0.1971(4) 0.1992(4) 0.108(2) Uani 1 1 d . . . . .
H71A H 0.624083 0.168025 0.228660 0.162 Uiso 1 1 calc GR . . . .
H71B H 0.680105 0.221047 0.194032 0.162 Uiso 1 1 calc GR . . . .
H71C H 0.578616 0.159261 0.147070 0.162 Uiso 1 1 calc GR . . . .
C72 C 0.6205(5) 0.3315(4) 0.3208(4) 0.120(3) Uani 1 1 d . . . . .
H72A H 0.625696 0.310806 0.358076 0.179 Uiso 1 1 calc GR . . . .
H72B H 0.589207 0.378883 0.342593 0.179 Uiso 1 1 calc GR . . . .
H72C H 0.686595 0.347062 0.310997 0.179 Uiso 1 1 calc GR . . . .
C73 C 0.3780(4) 0.1172(3) 0.0458(3) 0.0563(15) Uani 1 1 d . . . . .
H73A H 0.351368 0.122060 0.093295 0.068 Uiso 1 1 calc R . . . .
H73B H 0.427668 0.082262 0.035516 0.068 Uiso 1 1 calc R . . . .
C74 C 0.2949(5) 0.0758(4) -0.0223(4) 0.0650(16) Uani 1 1 d . . . . .
C75 C 0.2158(6) 0.1145(4) -0.0256(5) 0.096(2) Uani 1 1 d . . . . .
H75 H 0.215079 0.167148 0.015302 0.115 Uiso 1 1 calc R . . . .
C76 C 0.1398(7) 0.0760(6) -0.0878(6) 0.117(3) Uani 1 1 d . . . . .
H76 H 0.089126 0.103983 -0.089644 0.140 Uiso 1 1 calc R . . . .
C77 C 0.1351(7) -0.0017(7) -0.1472(6) 0.119(3) Uani 1 1 d . . . . .
H77 H 0.082449 -0.026811 -0.189663 0.143 Uiso 1 1 calc R . . . .
C78 C 0.2091(8) -0.0420(5) -0.1433(5) 0.132(3) Uani 1 1 d . . . . .
H78 H 0.206116 -0.096143 -0.182710 0.158 Uiso 1 1 calc R . . . .
C79 C 0.2890(6) -0.0035(4) -0.0814(4) 0.094(2) Uani 1 1 d . . . . .
H79 H 0.339349 -0.031945 -0.080032 0.112 Uiso 1 1 calc R . . . .
C80 C 0.4792(6) 0.1975(4) -0.0048(4) 0.1170(13) Uani 1 1 d . . . . .
H80A H 0.506723 0.253731 0.007609 0.140 Uiso 1 1 calc R . . . .
H80B H 0.428815 0.174036 -0.051926 0.140 Uiso 1 1 calc R . . . .
C81 C 0.5617(3) 0.1494(3) -0.0246(3) 0.1170(13) Uani 1 1 d . . . . .
C82 C 0.6553(4) 0.1896(2) 0.0220(2) 0.1170(13) Uani 1 1 d G . . . .
H82 H 0.662053 0.240804 0.067235 0.140 Uiso 1 1 calc R . . . .
C83 C 0.7388(3) 0.1531(3) 0.0011(3) 0.1170(13) Uani 1 1 d G . . . .
H83 H 0.801407 0.179922 0.032320 0.140 Uiso 1 1 calc R . . . .
C84 C 0.7287(4) 0.0765(3) -0.0664(3) 0.1170(13) Uani 1 1 d G . . . .
H84 H 0.784548 0.052064 -0.080405 0.140 Uiso 1 1 calc R . . . .
C85 C 0.6351(4) 0.0363(2) -0.1130(3) 0.147(4) Uani 1 1 d G . . . .
H85 H 0.628334 -0.014913 -0.158216 0.176 Uiso 1 1 calc R . . . .
C86 C 0.5516(3) 0.0728(3) -0.0921(3) 0.1170(13) Uani 1 1 d G . . . .
H86 H 0.488978 0.045967 -0.123302 0.140 Uiso 1 1 calc R . . . .
N1 N 0.1249(3) 0.6972(2) 0.3838(2) 0.0409(10) Uani 1 1 d . . . . .
N2 N 0.2392(3) 0.7131(2) 0.3111(2) 0.0417(10) Uani 1 1 d . . . . .
N3 N 0.1698(3) 0.8321(2) 0.3971(2) 0.0431(10) Uani 1 1 d . . . . .
N4 N 0.3486(3) 0.2703(2) 0.1768(2) 0.0440(10) Uani 1 1 d . . . . .
N5 N 0.4040(3) 0.3421(2) 0.1171(2) 0.0404(10) Uani 1 1 d . . . . .
N6 N 0.4290(3) 0.2002(2) 0.0622(2) 0.0519(11) Uani 1 1 d . . . . .
H3A H 0.367(3) 0.643(3) 0.4000(19) 0.078 Uiso 1 1 d DR . . . .
H3B H 0.406(2) 0.630(3) 0.472(2) 0.078 Uiso 1 1 d DR . . . .
H3C H 0.313(3) 0.670(2) 0.4768(19) 0.078 Uiso 1 1 d DR . . . .
H8A H 0.0637(18) 0.3601(17) 0.1202(18) 0.078 Uiso 1 1 d DR . . . .
H8B H 0.131(3) 0.2899(13) 0.1194(18) 0.078 Uiso 1 1 d DR . . . .
H8C H 0.179(2) 0.3661(18) 0.1075(18) 0.078 Uiso 1 1 d DR . . . .
H2 H 0.156(3) 0.433(3) 0.346(3) 0.078 Uiso 1 1 d DR . . . .
H5A H 0.4669(18) 0.482(2) 0.3053(18) 0.078 Uiso 1 1 d DR . . . .
H5B H 0.4663(18) 0.4997(18) 0.3944(11) 0.078 Uiso 1 1 d DR . . . .
H5C H 0.4485(19) 0.4079(12) 0.324(2) 0.078 Uiso 1 1 d DR . . . .
H6A H 0.0900(18) 0.5354(19) 0.1913(19) 0.078 Uiso 1 1 d DR . . . .
H6B H 0.001(2) 0.5353(18) 0.2439(15) 0.078 Uiso 1 1 d DR . . . .
H6C H 0.012(2) 0.4508(11) 0.1633(15) 0.078 Uiso 1 1 d DR . . . .
H1A H 0.354(2) 0.4910(15) 0.1735(18) 0.078 Uiso 1 1 d DR . . . .
H1B H 0.365(2) 0.5808(15) 0.2440(14) 0.078 Uiso 1 1 d DR . . . .
H1C H 0.2706(17) 0.542(2) 0.1776(18) 0.078 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'
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'
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
Al1 Y1 Y2 52.72(4) . . ?
Al2 Y1 Y2 53.95(4) . . ?
Al2 Y1 Al1 79.80(5) . . ?
C1 Y1 Y2 44.52(11) . . ?
C1 Y1 Al1 85.23(12) . . ?
C1 Y1 Al2 84.63(12) . . ?
C1 Y1 C3 94.82(17) . . ?
C1 Y1 C6 90.72(18) . . ?
C1 Y1 C9 115.51(15) . . ?
C2 Y1 Y2 40.97(11) . . ?
C2 Y1 Al1 39.80(12) . . ?
C2 Y1 Al2 40.09(13) . . ?
C2 Y1 C1 85.47(15) . . ?
C2 Y1 C3 80.66(17) . . ?
C2 Y1 C6 82.14(17) . . ?
C2 Y1 C9 158.97(15) . . ?
C3 Y1 Y2 85.67(11) . . ?
C3 Y1 Al1 41.35(12) . . ?
C3 Y1 Al2 120.70(12) . . ?
C3 Y1 C9 95.39(14) . . ?
C6 Y1 Y2 85.92(12) . . ?
C6 Y1 Al1 121.93(13) . . ?
C6 Y1 Al2 42.20(13) . . ?
C6 Y1 C3 161.43(17) . . ?
C6 Y1 C9 98.18(15) . . ?
C9 Y1 Y2 159.90(10) . . ?
C9 Y1 Al1 135.26(10) . . ?
C9 Y1 Al2 137.81(10) . . ?
N1 Y1 Y2 171.81(9) . . ?
N1 Y1 Al1 124.69(10) . . ?
N1 Y1 Al2 118.99(10) . . ?
N1 Y1 C1 142.90(14) . . ?
N1 Y1 C2 131.31(14) . . ?
N1 Y1 C3 95.95(15) . . ?
N1 Y1 C6 90.17(16) . . ?
N1 Y1 C9 28.07(12) . . ?
N1 Y1 N2 56.07(12) . . ?
N2 Y1 Y2 131.78(9) . . ?
N2 Y1 Al1 136.76(10) . . ?
N2 Y1 Al2 141.68(10) . . ?
N2 Y1 C1 87.40(14) . . ?
N2 Y1 C2 172.37(14) . . ?
N2 Y1 C3 97.27(15) . . ?
N2 Y1 C6 100.69(16) . . ?
N2 Y1 C9 28.14(11) . . ?
Al1 Y2 Y1 54.38(3) . . ?
Al1 Y2 Al2 80.57(4) . . ?
Al2 Y2 Y1 53.54(3) . . ?
C1 Y2 Y1 44.19(11) . . ?
C1 Y2 Al1 86.36(12) . . ?
C1 Y2 Al2 84.05(11) . . ?
C1 Y2 C8 91.19(16) . . ?
C1 Y2 C48 119.02(15) . . ?
C2 Y2 Y1 41.38(11) . . ?
C2 Y2 Al1 40.77(13) . . ?
C2 Y2 Al2 39.87(12) . . ?
C2 Y2 C1 85.55(15) . . ?
C2 Y2 C5 83.22(18) . . ?
C2 Y2 C8 81.64(18) . . ?
C2 Y2 C48 155.33(14) . . ?
C2 Y2 N5 176.27(14) . . ?
C5 Y2 Y1 84.55(12) . . ?
C5 Y2 Al1 42.47(13) . . ?
C5 Y2 Al2 123.03(13) . . ?
C5 Y2 C1 90.38(18) . . ?
C5 Y2 C8 164.61(18) . . ?
C5 Y2 C48 97.77(15) . . ?
C8 Y2 Y1 85.93(12) . . ?
C8 Y2 Al1 122.40(13) . . ?
C8 Y2 Al2 42.05(13) . . ?
C8 Y2 C48 94.84(15) . . ?
C48 Y2 Y1 163.20(10) . . ?
C48 Y2 Al1 135.47(10) . . ?
C48 Y2 Al2 133.92(10) . . ?
N4 Y2 Y1 168.23(9) . . ?
N4 Y2 Al1 115.55(10) . . ?
N4 Y2 Al2 122.27(10) . . ?
N4 Y2 C1 146.83(14) . . ?
N4 Y2 C2 127.45(14) . . ?
N4 Y2 C5 90.53(16) . . ?
N4 Y2 C8 96.47(15) . . ?
N4 Y2 C48 28.31(12) . . ?
N4 Y2 N5 55.94(12) . . ?
N5 Y2 Y1 135.36(9) . . ?
N5 Y2 Al1 140.87(10) . . ?
N5 Y2 Al2 138.03(10) . . ?
N5 Y2 C1 91.17(14) . . ?
N5 Y2 C5 98.60(16) . . ?
N5 Y2 C8 96.67(16) . . ?
N5 Y2 C48 27.85(11) . . ?
Y2 Al1 Y1 72.90(4) . . ?
C2 Al1 Y1 51.63(13) . . ?
C2 Al1 Y2 52.50(14) . . ?
C2 Al1 C3 108.9(2) . . ?
C2 Al1 C5 108.5(2) . . ?
C3 Al1 Y1 58.06(16) . . ?
C3 Al1 Y2 115.44(16) . . ?
C4 Al1 Y1 146.30(18) . . ?
C4 Al1 Y2 130.57(18) . . ?
C4 Al1 C2 118.4(2) . . ?
C4 Al1 C3 113.0(2) . . ?
C4 Al1 C5 105.0(2) . . ?
C5 Al1 Y1 108.61(17) . . ?
C5 Al1 Y2 56.01(16) . . ?
C5 Al1 C3 101.6(2) . . ?
Y1 Al2 Y2 72.52(4) . . ?
C2 Al2 Y1 52.22(13) . . ?
C2 Al2 Y2 51.29(14) . . ?
C2 Al2 C6 109.1(2) . . ?
C2 Al2 C7 119.5(2) . . ?
C2 Al2 C8 109.6(2) . . ?
C6 Al2 Y1 57.16(17) . . ?
C6 Al2 Y2 112.05(17) . . ?
C6 Al2 C8 102.2(2) . . ?
C7 Al2 Y1 135.0(2) . . ?
C7 Al2 Y2 142.92(18) . . ?
C7 Al2 C6 104.8(2) . . ?
C7 Al2 C8 110.1(3) . . ?
C8 Al2 Y1 113.90(17) . . ?
C8 Al2 Y2 58.80(17) . . ?
Y1 C1 Y2 91.29(17) . . ?
Y2 C2 Y1 97.65(16) . . ?
Al1 C2 Y1 88.57(18) . . ?
Al1 C2 Y2 86.73(18) . . ?
Al2 C2 Y1 87.69(17) . . ?
Al2 C2 Y2 88.84(18) . . ?
Al2 C2 Al1 173.8(3) . . ?
Al1 C3 Y1 80.59(18) . . ?
Al1 C5 Y2 81.52(19) . . ?
Al2 C6 Y1 80.6(2) . . ?
Al2 C8 Y2 79.1(2) . . ?
N1 C9 Y1 54.1(2) . . ?
N1 C9 N3 122.4(4) . . ?
N2 C9 Y1 57.4(2) . . ?
N2 C9 N1 111.0(4) . . ?
N2 C9 N3 126.5(4) . . ?
N3 C9 Y1 172.7(3) . . ?
C11 C10 C15 119.4(4) . . ?
C11 C10 N1 122.8(4) . . ?
C15 C10 N1 117.3(4) . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 C19 124.4(4) . . ?
C12 C11 C19 116.3(5) . . ?
C13 C12 C11 120.9(5) . . ?
C12 C13 C14 119.7(5) . . ?
C15 C14 C13 121.2(5) . . ?
C10 C15 C16 122.7(4) . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 C16 117.9(5) . . ?
C15 C16 C17 112.7(5) . . ?
C15 C16 C18 111.9(5) . . ?
C17 C16 C18 109.6(5) . . ?
C11 C19 C20 111.6(5) . . ?
C11 C19 C21 113.2(5) . . ?
C20 C19 C21 108.4(5) . . ?
C23 C22 C27 120.0(5) . . ?
C23 C22 N2 121.5(5) . . ?
C27 C22 N2 118.2(5) . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 C31 124.4(5) . . ?
C24 C23 C31 116.6(5) . . ?
C25 C24 C23 121.0(6) . . ?
C26 C25 C24 120.6(6) . . ?
C25 C26 C27 121.1(6) . . ?
C22 C27 C28 123.7(5) . . ?
C26 C27 C22 118.2(6) . . ?
C26 C27 C28 118.0(6) . . ?
C27 C28 C29 112.0(5) . . ?
C27 C28 C30 112.4(5) . . ?
C30 C28 C29 109.2(5) . . ?
C23 C31 C32 111.9(5) . . ?
C23 C31 C33 113.6(5) . . ?
C33 C31 C32 109.1(5) . . ?
N3 C34 C35 115.5(4) . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 C40 116.8(6) . . ?
C40 C35 C34 122.5(5) . . ?
C35 C36 C37 121.2(7) . . ?
C36 C37 C38 120.4(8) . . ?
C39 C38 C37 119.3(8) . . ?
C38 C39 C40 119.8(8) . . ?
C39 C40 C35 122.5(6) . . ?
N3 C41 C42 113.9(4) . . ?
C43 C42 C41 123.3(6) . . ?
C47 C42 C41 119.7(6) . . ?
C47 C42 C43 116.9(6) . . ?
C42 C43 C44 120.4(7) . . ?
C45 C44 C43 119.2(9) . . ?
C44 C45 C46 121.8(9) . . ?
C45 C46 C47 118.6(8) . . ?
C42 C47 C46 123.0(7) . . ?
N4 C48 Y2 54.0(2) . . ?
N4 C48 N6 121.7(4) . . ?
N5 C48 Y2 57.5(2) . . ?
N5 C48 N4 110.9(4) . . ?
N5 C48 N6 127.4(4) . . ?
N6 C48 Y2 170.6(3) . . ?
C50 C49 N5 120.5(5) . . ?
C54 C49 C50 120.4(5) . . ?
C54 C49 N5 118.8(5) . . ?
C49 C50 C55 123.7(5) . . ?
C51 C50 C49 116.5(6) . . ?
C51 C50 C55 119.8(6) . . ?
C52 C51 C50 123.3(7) . . ?
C51 C52 C53 119.5(7) . . ?
C52 C53 C54 120.4(7) . . ?
C49 C54 C53 119.4(6) . . ?
C49 C54 C58 123.3(5) . . ?
C53 C54 C58 117.3(6) . . ?
C50 C55 C56 110.1(4) . . ?
C50 C55 C57 114.0(5) . . ?
C57 C55 C56 110.8(5) . . ?
C54 C58 C59 110.2(5) . . ?
C54 C58 C60 116.1(6) . . ?
C59 C58 C60 107.5(6) . . ?
C62 C61 N4 122.4(6) . . ?
C66 C61 C62 119.1(6) . . ?
C66 C61 N4 118.0(5) . . ?
C61 C62 C70 125.4(5) . . ?
C63 C62 C61 119.2(6) . . ?
C63 C62 C70 115.4(6) . . ?
C64 C63 C62 119.8(8) . . ?
C65 C64 C63 121.7(8) . . ?
C64 C65 C66 121.2(8) . . ?
C61 C66 C67 121.3(6) . . ?
C65 C66 C61 118.9(7) . . ?
C65 C66 C67 119.7(6) . . ?
C66 C67 C68 111.8(6) . . ?
C66 C67 C69 112.5(7) . . ?
C68 C67 C69 108.8(6) . . ?
C62 C70 C71 109.9(5) . . ?
C62 C70 C72 112.4(5) . . ?
C71 C70 C72 110.3(5) . . ?
N6 C73 C74 115.0(4) . . ?
C75 C74 C73 120.8(6) . . ?
C79 C74 C73 121.8(7) . . ?
C79 C74 C75 117.2(7) . . ?
C76 C75 C74 120.4(7) . . ?
C77 C76 C75 122.3(9) . . ?
C76 C77 C78 118.2(9) . . ?
C77 C78 C79 120.8(8) . . ?
C74 C79 C78 121.0(7) . . ?
N6 C80 C81 115.6(5) . . ?
C82 C81 C80 116.6(5) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 C80 122.9(5) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C9 N1 Y1 97.9(3) . . ?
C9 N1 C10 129.7(4) . . ?
C10 N1 Y1 128.2(3) . . ?
C9 N2 Y1 94.5(3) . . ?
C9 N2 C22 129.7(4) . . ?
C22 N2 Y1 135.6(3) . . ?
C9 N3 C34 119.9(4) . . ?
C9 N3 C41 122.4(4) . . ?
C34 N3 C41 114.3(4) . . ?
C48 N4 Y2 97.7(3) . . ?
C48 N4 C61 128.9(4) . . ?
C61 N4 Y2 129.0(3) . . ?
C48 N5 Y2 94.6(3) . . ?
C48 N5 C49 127.0(4) . . ?
C49 N5 Y2 138.2(3) . . ?
C48 N6 C73 119.9(4) . . ?
C48 N6 C80 122.8(4) . . ?
C80 N6 C73 112.1(4) . . ?
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 3.6252(13) . ?
Y1 Al1 3.0830(17) . ?
Y1 Al2 3.0568(19) . ?
Y1 C1 2.528(5) . ?
Y1 C2 2.418(5) . ?
Y1 C3 2.652(5) . ?
Y1 C6 2.603(6) . ?
Y1 C9 2.850(5) . ?
Y1 N1 2.330(3) . ?
Y1 N2 2.408(4) . ?
Y2 Al1 3.0178(19) . ?
Y2 Al2 3.073(2) . ?
Y2 C1 2.543(5) . ?
Y2 C2 2.398(5) . ?
Y2 C5 2.530(6) . ?
Y2 C8 2.676(6) . ?
Y2 C48 2.841(5) . ?
Y2 N4 2.319(4) . ?
Y2 N5 2.405(4) . ?
Al1 C2 1.974(5) . ?
Al1 C3 2.065(5) . ?
Al1 C4 1.953(5) . ?
Al1 C5 2.060(6) . ?
Al2 C2 1.970(5) . ?
Al2 C6 2.081(6) . ?
Al2 C7 1.971(5) . ?
Al2 C8 2.096(6) . ?
C9 N1 1.354(5) . ?
C9 N2 1.348(5) . ?
C9 N3 1.374(5) . ?
C10 C11 1.397(6) . ?
C10 C15 1.405(6) . ?
C10 N1 1.430(5) . ?
C11 C12 1.398(6) . ?
C11 C19 1.514(7) . ?
C12 C13 1.363(7) . ?
C13 C14 1.383(7) . ?
C14 C15 1.376(7) . ?
C15 C16 1.513(7) . ?
C16 C17 1.524(8) . ?
C16 C18 1.527(7) . ?
C19 C20 1.520(7) . ?
C19 C21 1.526(7) . ?
C22 C23 1.389(7) . ?
C22 C27 1.413(7) . ?
C22 N2 1.431(5) . ?
C23 C24 1.403(7) . ?
C23 C31 1.518(7) . ?
C24 C25 1.359(8) . ?
C25 C26 1.357(8) . ?
C26 C27 1.408(7) . ?
C27 C28 1.489(7) . ?
C28 C29 1.522(8) . ?
C28 C30 1.521(8) . ?
C31 C32 1.539(7) . ?
C31 C33 1.529(7) . ?
C34 C35 1.494(7) . ?
C34 N3 1.474(5) . ?
C35 C36 1.374(7) . ?
C35 C40 1.395(7) . ?
C36 C37 1.377(9) . ?
C37 C38 1.388(10) . ?
C38 C39 1.357(10) . ?
C39 C40 1.367(8) . ?
C41 C42 1.509(6) . ?
C41 N3 1.491(5) . ?
C42 C43 1.368(8) . ?
C42 C47 1.346(7) . ?
C43 C44 1.414(10) . ?
C44 C45 1.319(11) . ?
C45 C46 1.335(11) . ?
C46 C47 1.379(8) . ?
C48 N4 1.360(5) . ?
C48 N5 1.332(5) . ?
C48 N6 1.387(5) . ?
C49 C50 1.407(7) . ?
C49 C54 1.384(7) . ?
C49 N5 1.446(6) . ?
C50 C51 1.400(7) . ?
C50 C55 1.497(7) . ?
C51 C52 1.346(9) . ?
C52 C53 1.367(9) . ?
C53 C54 1.400(8) . ?
C54 C58 1.490(8) . ?
C55 C56 1.550(7) . ?
C55 C57 1.526(7) . ?
C58 C59 1.531(8) . ?
C58 C60 1.544(8) . ?
C61 C62 1.423(8) . ?
C61 C66 1.409(8) . ?
C61 N4 1.426(6) . ?
C62 C63 1.394(8) . ?
C62 C70 1.505(8) . ?
C63 C64 1.373(10) . ?
C64 C65 1.346(10) . ?
C65 C66 1.392(8) . ?
C66 C67 1.485(9) . ?
C67 C68 1.520(10) . ?
C67 C69 1.555(8) . ?
C70 C71 1.516(7) . ?
C70 C72 1.519(8) . ?
C73 C74 1.481(7) . ?
C73 N6 1.479(6) . ?
C74 C75 1.390(8) . ?
C74 C79 1.367(8) . ?
C75 C76 1.354(9) . ?
C76 C77 1.351(10) . ?
C77 C78 1.356(10) . ?
C78 C79 1.385(10) . ?
C80 C81 1.492(7) . ?
C80 N6 1.475(7) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
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 -0.155 0.145 0.907 126.5 0.2 toluene
2 0.155 0.855 0.093 126.5 0.0 toluene
3 0.180 0.518 0.625 12.5 0.0 ?
4 0.419 0.348 0.499 31.8 0.0 ?
5 0.581 0.652 0.501 31.8 -0.0 ?
6 0.820 0.482 0.375 12.5 0.0 ?
