#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:21:29 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569614.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_1569614
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         'C88 H123 Al3 N6 S Y2'
_chemical_formula_sum            'C88 H123 Al3 N6 O0 S Y2'
_chemical_formula_weight         1555.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                 112.166(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4820(6)
_cell_length_b                   36.766(2)
_cell_length_c                   11.9467(7)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.34
_cell_measurement_theta_min      3.63
_cell_volume                     4263.8(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      172.97
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            77256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.999
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_min         3.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0528
_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)+(0.0727P)²+9.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6543
_reflns_number_total             7663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           200915f_0m_a
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569614
_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   0.916
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5)
3.a Ternary CH refined with riding coordinates:
 C27(H27), C15(H15), C19(H19), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C24(H24), C39(H39), C22(H22), C12(H12), C42(H42),
 C46(H46), C23(H23), C38(H38), C43(H43), C45(H45), C44(H44), C35(H35), C37(H37),
  C36(H36)
3.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C29(H29A,H29B,
 H29C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C5(H5A,H5B,
 H5C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C4(H4A,H4B,
 H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.43016(3) 0.69861(2) 0.62710(3) 0.02680(13) Uani 1 1 d . . . . .
Al1 Al 0.34232(16) 0.750000 0.78864(15) 0.0293(4) Uani 1 2 d S T P . .
Al3 Al 0.67756(15) 0.750000 0.71404(16) 0.0307(4) Uani 1 2 d S T P . .
S1 S 0.31700(18) 0.750000 0.46084(17) 0.0518(4) Uani 1 2 d S T P . .
N1 N 0.3372(3) 0.58792(8) 0.5378(3) 0.0256(7) Uani 1 1 d . . . . .
N2 N 0.4817(3) 0.63543(8) 0.6624(3) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.2909(3) 0.65165(8) 0.5057(3) 0.0223(6) Uani 1 1 d . . . . .
C14 C 0.0625(3) 0.65204(11) 0.3393(3) 0.0274(8) Uani 1 1 d . . . . .
C28 C 0.8862(4) 0.64109(13) 0.7666(4) 0.0438(11) Uani 1 1 d . . . . .
H28A H 0.849366 0.663403 0.787812 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.924727 0.646588 0.705442 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.958654 0.631175 0.838880 0.066 Uiso 1 1 calc GR . . . .
C25 C 0.6956(4) 0.60680(11) 0.8015(4) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.7701(4) 0.61305(11) 0.7160(4) 0.0338(9) Uani 1 1 d . . . . .
H27 H 0.701999 0.622661 0.638032 0.041 Uiso 1 1 calc R . . . .
C15 C -0.0106(4) 0.65716(11) 0.4262(4) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.058013 0.653816 0.510454 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2706(4) 0.65099(11) 0.2939(3) 0.0290(8) Uani 1 1 d . . . . .
C26 C 0.5540(4) 0.61496(10) 0.7700(3) 0.0271(8) Uani 1 1 d . . . . .
C9 C 0.2078(3) 0.65016(10) 0.3794(3) 0.0239(7) Uani 1 1 d . . . . .
C40 C 0.1931(3) 0.57614(11) 0.4981(4) 0.0294(8) Uani 1 1 d . . . . .
H40A H 0.136250 0.597933 0.494514 0.035 Uiso 1 1 calc R . . . .
H40B H 0.185004 0.559990 0.561352 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4256(4) 0.65262(12) 0.3302(4) 0.0332(9) Uani 1 1 d . . . . .
H19 H 0.467701 0.656777 0.419479 0.040 Uiso 1 1 calc R . . . .
C8 C 0.3698(3) 0.62417(10) 0.5677(3) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.2221(5) 0.70720(14) 0.7042(5) 0.0402(10) Uani 1 1 d . . . . .
C11 C 0.1877(4) 0.65137(13) 0.1718(4) 0.0397(10) Uani 1 1 d . . . . .
H11 H 0.229344 0.651894 0.113621 0.048 Uiso 1 1 calc R . . . .
C7 C 0.5185(5) 0.750000 0.7628(5) 0.0265(11) Uani 1 2 d S T P . .
C13 C -0.0143(4) 0.65176(12) 0.2168(4) 0.0369(10) Uani 1 1 d . . . . .
H13 H -0.111911 0.652115 0.189459 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4694(5) 0.68421(14) 0.2686(5) 0.0463(11) Uani 1 1 d . . . . .
H18A H 0.437335 0.679590 0.181469 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.570088 0.686286 0.302121 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.428858 0.706904 0.282732 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.4425(4) 0.55968(11) 0.5539(4) 0.0301(8) Uani 1 1 d . . . . .
H33A H 0.534432 0.570742 0.595744 0.036 Uiso 1 1 calc R . . . .
H33B H 0.437130 0.551785 0.473014 0.036 Uiso 1 1 calc R . . . .
C30 C 0.3380(4) 0.61211(13) 0.8264(4) 0.0387(10) Uani 1 1 d . . . . .
H30 H 0.294870 0.623307 0.744383 0.046 Uiso 1 1 calc R . . . .
C41 C 0.1304(4) 0.55656(11) 0.3783(4) 0.0327(9) Uani 1 1 d . . . . .
C6 C 0.6594(4) 0.70798(13) 0.5962(5) 0.0379(10) Uani 1 1 d . . . . .
C21 C 0.4905(4) 0.60594(12) 0.8518(4) 0.0330(9) Uani 1 1 d . . . . .
C34 C 0.4317(4) 0.52620(11) 0.6244(4) 0.0323(9) Uani 1 1 d . . . . .
C24 C 0.7690(4) 0.59179(13) 0.9149(4) 0.0409(10) Uani 1 1 d . . . . .
H24 H 0.864077 0.586623 0.936498 0.049 Uiso 1 1 calc R . . . .
C20 C 0.4834(4) 0.61688(13) 0.3034(5) 0.0460(11) Uani 1 1 d . . . . .
H20A H 0.469302 0.597474 0.353787 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.582087 0.619658 0.321234 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.435630 0.610618 0.217904 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.8299(4) 0.57725(13) 0.6892(4) 0.0438(11) Uani 1 1 d . . . . .
H29A H 0.871352 0.581764 0.629403 0.066 Uiso 1 1 calc GR . . . .
H29B H 0.755927 0.559271 0.657196 0.066 Uiso 1 1 calc GR . . . .
H29C H 0.900300 0.567978 0.763849 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.3445(4) 0.49804(11) 0.5655(4) 0.0381(10) Uani 1 1 d . . . . .
H39 H 0.294157 0.499669 0.480799 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5704(4) 0.59079(14) 0.9632(4) 0.0436(11) Uani 1 1 d . . . . .
H22 H 0.527797 0.584771 1.018238 0.052 Uiso 1 1 calc R . . . .
C3 C 0.3684(8) 0.750000 0.9638(6) 0.0482(16) Uani 1 2 d S T P . .
H3A H 0.285163 0.759439 0.972395 0.072 Uiso 0.5 1 calc GR . . A -1
H3B H 0.447133 0.765451 1.009252 0.072 Uiso 0.5 1 calc GR . . A -1
H3C H 0.385709 0.725110 0.995275 0.072 Uiso 0.5 1 calc GR . . A -1
C12 C 0.0462(4) 0.65100(14) 0.1334(4) 0.0441(11) Uani 1 1 d . . . . .
H12 H -0.009033 0.650218 0.049501 0.053 Uiso 1 1 calc R . . . .
C42 C 0.0197(4) 0.53317(12) 0.3624(5) 0.0445(11) Uani 1 1 d . . . . .
H42 H -0.011703 0.529722 0.426560 0.053 Uiso 1 1 calc R . . . .
C46 C 0.1740(4) 0.56050(13) 0.2841(4) 0.0423(10) Uani 1 1 d . . . . .
H46 H 0.249103 0.576198 0.292775 0.051 Uiso 1 1 calc R . . . .
C17 C -0.1277(4) 0.62988(14) 0.4045(4) 0.0452(11) Uani 1 1 d . . . . .
H17A H -0.198483 0.633711 0.323747 0.068 Uiso 1 1 calc GR . . . .
H17B H -0.168259 0.633376 0.465434 0.068 Uiso 1 1 calc GR . . . .
H17C H -0.091501 0.605082 0.410394 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.7095(5) 0.58426(14) 0.9960(4) 0.0470(11) Uani 1 1 d . . . . .
H23 H 0.762686 0.574715 1.073550 0.056 Uiso 1 1 calc R . . . .
C16 C -0.0685(5) 0.69602(13) 0.4142(5) 0.0448(11) Uani 1 1 d . . . . .
H16A H 0.005275 0.713546 0.423691 0.067 Uiso 1 1 calc GR . . . .
H16B H -0.105807 0.700234 0.477024 0.067 Uiso 1 1 calc GR . . . .
H16C H -0.141950 0.699051 0.334413 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.8651(6) 0.750000 0.8412(7) 0.0516(18) Uani 1 2 d S T P . .
H5A H 0.884149 0.726174 0.880909 0.077 Uiso 0.5 1 calc GR . . B -1
H5B H 0.871278 0.768833 0.901122 0.077 Uiso 0.5 1 calc GR . . B -1
H5C H 0.932699 0.754993 0.804667 0.077 Uiso 0.5 1 calc GR . . B -1
C38 C 0.3289(5) 0.46740(13) 0.6276(5) 0.0491(12) Uani 1 1 d . . . . .
H38 H 0.267690 0.448498 0.585860 0.059 Uiso 1 1 calc R . . . .
C32 C 0.2641(5) 0.57625(16) 0.8255(5) 0.0592(15) Uani 1 1 d . . . . .
H32A H 0.278289 0.559556 0.767329 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.165329 0.580813 0.802321 0.089 Uiso 1 1 calc GR . . . .
H32C H 0.301273 0.565380 0.906369 0.089 Uiso 1 1 calc GR . . . .
C43 C -0.0445(5) 0.51498(14) 0.2542(6) 0.0583(15) Uani 1 1 d . . . . .
H43 H -0.120635 0.499536 0.244323 0.070 Uiso 1 1 calc R . . . .
C45 C 0.1094(5) 0.54177(15) 0.1761(5) 0.0551(13) Uani 1 1 d . . . . .
H45 H 0.140909 0.544732 0.111820 0.066 Uiso 1 1 calc R . . . .
C44 C 0.0002(5) 0.51897(16) 0.1621(5) 0.0621(15) Uani 1 1 d . . . . .
H44 H -0.043580 0.506144 0.088439 0.075 Uiso 1 1 calc R . . . .
C35 C 0.5108(5) 0.52239(13) 0.7465(4) 0.0493(12) Uani 1 1 d . . . . .
H35 H 0.576169 0.540558 0.787605 0.059 Uiso 1 1 calc R . . . .
C31 C 0.3217(5) 0.63871(18) 0.9181(4) 0.0612(15) Uani 1 1 d . . . . .
H31A H 0.356062 0.627474 0.998414 0.092 Uiso 1 1 calc GR . . . .
H31B H 0.224129 0.644886 0.894906 0.092 Uiso 1 1 calc GR . . . .
H31C H 0.374411 0.660866 0.919864 0.092 Uiso 1 1 calc GR . . . .
C37 C 0.4028(6) 0.46470(14) 0.7498(5) 0.0560(14) Uani 1 1 d . . . . .
H37 H 0.390675 0.444220 0.793273 0.067 Uiso 1 1 calc R . . . .
C36 C 0.4942(7) 0.49162(15) 0.8091(5) 0.0643(16) Uani 1 1 d . . . . .
H36 H 0.546549 0.489382 0.893251 0.077 Uiso 1 1 calc R . . . .
C1 C 0.1898(9) 0.750000 0.3065(8) 0.072(2) Uani 1 2 d S T P . .
H1A H 0.232616 0.741221 0.251453 0.108 Uiso 0.5 1 calc GR . . C -1
H1B H 0.155385 0.774782 0.283667 0.108 Uiso 0.5 1 calc GR . . C -1
H1C H 0.113018 0.733997 0.301338 0.108 Uiso 0.5 1 calc GR . . C -1
Al2 Al 0.6173(2) 0.750000 0.93615(18) 0.0501(5) Uani 1 2 d S T P . .
C4 C 0.6832(7) 0.7950(2) 1.0258(7) 0.090(2) Uani 1 1 d . . . . .
H4A H 0.645886 0.815812 0.972274 0.135 Uiso 1 1 calc GR . . . .
H4B H 0.784075 0.795599 1.056316 0.135 Uiso 1 1 calc GR . . . .
H4C H 0.652794 0.796104 1.093867 0.135 Uiso 1 1 calc GR . . . .
H2A H 0.150(6) 0.7126(15) 0.735(5) 0.056(15) Uiso 1 1 d . . . . .
H6A H 0.763(6) 0.7117(16) 0.605(5) 0.071(17) Uiso 1 1 d . . . . .
H6B H 0.665(5) 0.6812(16) 0.620(5) 0.058(15) Uiso 1 1 d . . . . .
H6C H 0.600(6) 0.7126(15) 0.516(5) 0.055(15) Uiso 1 1 d . . . . .
H2B H 0.240(6) 0.6858(18) 0.718(5) 0.065(19) Uiso 1 1 d . . . . .
H2C H 0.162(6) 0.7130(17) 0.609(6) 0.075(18) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4641 1.6216 '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
Y1 Y1 H6B 104.4(13) 4_575 . ?
Al1 Y1 Y1 52.15(2) . 4_575 ?
Al1 Y1 H6B 133.6(12) . . ?
Al3 Y1 Y1 51.813(18) . 4_575 ?
Al3 Y1 Al1 79.84(4) . . ?
Al3 Y1 H6B 57.7(13) . . ?
S1 Y1 Y1 45.02(3) . 4_575 ?
S1 Y1 Al1 83.00(4) . . ?
S1 Y1 Al3 84.10(4) . . ?
S1 Y1 C8 120.08(8) . . ?
S1 Y1 C2 88.95(13) . . ?
S1 Y1 H6B 108.2(13) . . ?
N2 Y1 Y1 166.78(7) . 4_575 ?
N2 Y1 Al1 126.00(8) . . ?
N2 Y1 Al3 115.81(7) . . ?
N2 Y1 S1 145.79(8) . . ?
N2 Y1 C8 28.33(10) . . ?
N2 Y1 C2 102.28(13) . . ?
N2 Y1 C7 129.36(12) . . ?
N2 Y1 C6 89.69(12) . . ?
N2 Y1 H6B 67.0(13) . . ?
N3 Y1 Y1 136.75(7) . 4_575 ?
N3 Y1 Al1 124.73(7) . . ?
N3 Y1 Al3 154.95(8) . . ?
N3 Y1 S1 93.55(8) . . ?
N3 Y1 N2 56.30(10) . . ?
N3 Y1 C8 27.97(10) . . ?
N3 Y1 C2 84.45(12) . . ?
N3 Y1 C7 164.76(14) . . ?
N3 Y1 C6 113.61(13) . . ?
N3 Y1 H6B 100.0(12) . . ?
C8 Y1 Y1 164.63(7) . 4_575 ?
C8 Y1 Al1 131.09(7) . . ?
C8 Y1 Al3 139.61(7) . . ?
C8 Y1 H6B 83.0(13) . . ?
C2 Y1 Y1 83.25(11) . 4_575 ?
C2 Y1 Al1 40.52(11) . . ?
C2 Y1 Al3 120.34(11) . . ?
C2 Y1 C8 93.78(13) . . ?
C2 Y1 H6B 161.8(12) . . ?
C7 Y1 Y1 39.07(9) . 4_575 ?
C7 Y1 Al1 40.07(13) . . ?
C7 Y1 Al3 39.90(13) . . ?
C7 Y1 S1 84.07(10) . . ?
C7 Y1 C8 155.26(12) . . ?
C7 Y1 C2 80.46(16) . . ?
C7 Y1 C6 81.44(16) . . ?
C7 Y1 H6B 95.0(13) . . ?
C6 Y1 Y1 82.34(10) . 4_575 ?
C6 Y1 Al1 121.38(11) . . ?
C6 Y1 Al3 41.56(11) . . ?
C6 Y1 S1 88.60(12) . . ?
C6 Y1 C8 102.96(12) . . ?
C6 Y1 C2 161.89(15) . . ?
C6 Y1 H6B 22.8(13) . . ?
Y1 Al1 Y1 75.70(4) . 4_575 ?
C2 Al1 Y1 59.30(14) . . ?
C2 Al1 Y1 116.14(16) . 4_575 ?
C2 Al1 Y1 59.30(14) 4_575 4_575 ?
C2 Al1 Y1 116.14(16) 4_575 . ?
C2 Al1 C2 101.6(3) 4_575 . ?
C2 Al1 Al2 128.44(16) . . ?
C2 Al1 Al2 128.44(16) 4_575 . ?
C7 Al1 Y1 52.16(10) . . ?
C7 Al1 Y1 52.16(10) . 4_575 ?
C7 Al1 C2 111.26(17) . . ?
C7 Al1 C2 111.25(17) . 4_575 ?
C7 Al1 C3 113.2(3) . . ?
C7 Al1 Al2 44.64(16) . . ?
C3 Al1 Y1 134.31(12) . 4_575 ?
C3 Al1 Y1 134.31(12) . . ?
C3 Al1 C2 109.5(2) . 4_575 ?
C3 Al1 C2 109.5(2) . . ?
C3 Al1 Al2 68.6(2) . . ?
Al2 Al1 Y1 84.99(5) . . ?
Al2 Al1 Y1 84.99(5) . 4_575 ?
Y1 Al3 Y1 76.38(4) . 4_575 ?
C7 Al3 Y1 52.70(10) . . ?
C7 Al3 Y1 52.70(10) . 4_575 ?
C7 Al3 C6 109.55(16) . . ?
C7 Al3 C6 109.55(16) . 4_575 ?
C7 Al3 C5 118.7(3) . . ?
C7 Al3 Al2 40.45(16) . . ?
C6 Al3 Y1 112.68(15) . 4_575 ?
C6 Al3 Y1 112.68(15) 4_575 . ?
C6 Al3 Y1 56.89(12) 4_575 4_575 ?
C6 Al3 Y1 56.89(12) . . ?
C6 Al3 C6 97.8(3) 4_575 . ?
C6 Al3 Al2 128.44(14) 4_575 . ?
C6 Al3 Al2 128.44(14) . . ?
C5 Al3 Y1 136.91(11) . 4_575 ?
C5 Al3 Y1 136.91(11) . . ?
C5 Al3 C6 109.6(2) . 4_575 ?
C5 Al3 C6 109.6(2) . . ?
C5 Al3 Al2 78.3(2) . . ?
Al2 Al3 Y1 82.16(5) . 4_575 ?
Al2 Al3 Y1 82.16(5) . . ?
Y1 S1 Y1 89.97(6) . 4_575 ?
C1 S1 Y1 134.58(5) . . ?
C1 S1 Y1 134.58(5) . 4_575 ?
C40 N1 C33 117.6(3) . . ?
C8 N1 C40 119.3(3) . . ?
C8 N1 C33 122.9(3) . . ?
C26 N2 Y1 132.6(2) . . ?
C8 N2 Y1 94.8(2) . . ?
C8 N2 C26 126.0(3) . . ?
C9 N3 Y1 131.5(2) . . ?
C8 N3 Y1 95.9(2) . . ?
C8 N3 C9 123.9(3) . . ?
C9 C14 C15 122.1(3) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C9 118.8(4) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C26 C25 C27 122.8(3) . . ?
C24 C25 C27 118.6(3) . . ?
C24 C25 C26 118.6(4) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 109.4(3) . . ?
C25 C27 C28 111.7(4) . . ?
C25 C27 H27 108.1 . . ?
C25 C27 C29 111.2(4) . . ?
C29 C27 H27 108.1 . . ?
C14 C15 H15 108.4 . . ?
C14 C15 C17 112.5(3) . . ?
C14 C15 C16 109.6(3) . . ?
C17 C15 H15 108.4 . . ?
C17 C15 C16 109.3(3) . . ?
C16 C15 H15 108.4 . . ?
C9 C10 C19 122.5(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C19 118.6(4) . . ?
C25 C26 N2 119.7(3) . . ?
C21 C26 N2 121.0(3) . . ?
C21 C26 C25 119.0(3) . . ?
C14 C9 N3 120.3(3) . . ?
C10 C9 N3 119.9(3) . . ?
C10 C9 C14 119.4(3) . . ?
N1 C40 H40A 107.7 . . ?
N1 C40 H40B 107.7 . . ?
N1 C40 C41 118.3(3) . . ?
H40A C40 H40B 107.1 . . ?
C41 C40 H40A 107.7 . . ?
C41 C40 H40B 107.7 . . ?
C10 C19 H19 107.7 . . ?
C10 C19 C18 112.0(4) . . ?
C10 C19 C20 111.8(3) . . ?
C18 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C18 109.6(3) . . ?
N1 C8 Y1 178.8(2) . . ?
N2 C8 Y1 56.90(18) . . ?
N2 C8 N1 124.1(3) . . ?
N3 C8 Y1 56.17(18) . . ?
N3 C8 N1 122.8(3) . . ?
N3 C8 N2 113.1(3) . . ?
Y1 C2 H2A 175(3) . . ?
Y1 C2 H2B 79(4) . . ?
Y1 C2 H2C 83(3) . . ?
Al1 C2 Y1 80.18(15) . . ?
Al1 C2 H2A 95(3) . . ?
Al1 C2 H2B 127(4) . . ?
Al1 C2 H2C 112(3) . . ?
H2A C2 H2B 106(5) . . ?
H2A C2 H2C 97(4) . . ?
H2B C2 H2C 114(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
Y1 C7 Y1 101.87(19) . 4_575 ?
Al1 C7 Y1 87.77(15) . . ?
Al1 C7 Y1 87.77(15) . 4_575 ?
Al3 C7 Y1 87.40(16) . . ?
Al3 C7 Y1 87.40(16) . 4_575 ?
Al3 C7 Al1 172.3(3) . . ?
Al2 C7 Y1 128.94(10) . . ?
Al2 C7 Y1 128.94(10) . 4_575 ?
Al2 C7 Al1 89.3(2) . . ?
Al2 C7 Al3 98.4(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C33 H33A 108.3 . . ?
N1 C33 H33B 108.3 . . ?
N1 C33 C34 115.7(3) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C21 C30 H30 107.9 . . ?
C21 C30 C32 111.3(4) . . ?
C32 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C21 110.2(4) . . ?
C31 C30 C32 111.4(4) . . ?
C42 C41 C40 117.7(4) . . ?
C46 C41 C40 124.4(4) . . ?
C46 C41 C42 118.0(4) . . ?
Y1 C6 H6A 167(3) . . ?
Y1 C6 H6B 78(3) . . ?
Y1 C6 H6C 83(3) . . ?
Al3 C6 Y1 81.56(15) . . ?
Al3 C6 H6A 91(3) . . ?
Al3 C6 H6B 124(3) . . ?
Al3 C6 H6C 115(3) . . ?
H6A C6 H6B 99(4) . . ?
H6A C6 H6C 110(5) . . ?
H6B C6 H6C 114(4) . . ?
C26 C21 C30 123.9(3) . . ?
C22 C21 C26 119.0(4) . . ?
C22 C21 C30 117.1(4) . . ?
C39 C34 C33 119.8(4) . . ?
C39 C34 C35 118.5(4) . . ?
C35 C34 C33 121.6(4) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 C25 122.6(4) . . ?
C23 C24 H24 118.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C39 H39 119.3 . . ?
C34 C39 C38 121.4(4) . . ?
C38 C39 H39 119.3 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
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 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C46 H46 119.6 . . ?
C41 C46 C45 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al3 C5 H5A 109.5 . . ?
Al3 C5 H5B 109.5 . . ?
Al3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 H38 120.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.7 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 Al2 Al3 87.25(7) . . ?
C7 Al2 Al1 46.08(17) . . ?
C7 Al2 Al3 41.16(17) . . ?
C7 Al2 C4 121.6(3) . 4_575 ?
C7 Al2 C4 121.6(3) . . ?
C4 Al2 Al1 114.8(2) . . ?
C4 Al2 Al1 114.8(2) 4_575 . ?
C4 Al2 Al3 110.0(3) . . ?
C4 Al2 Al3 110.0(3) 4_575 . ?
C4 Al2 C4 116.0(5) . 4_575 ?
Al2 C4 H4A 109.5 . . ?
Al2 C4 H4B 109.5 . . ?
Al2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 Y1 3.7792(7) 4_575 ?
Y1 Al1 3.0795(13) . ?
Y1 Al3 3.0564(12) . ?
Y1 S1 2.6730(13) . ?
Y1 N2 2.386(3) . ?
Y1 N3 2.370(3) . ?
Y1 C8 2.838(4) . ?
Y1 C2 2.687(5) . ?
Y1 C7 2.434(3) . ?
Y1 C6 2.588(4) . ?
Y1 H6B 2.57(5) . ?
Al1 C2 2.030(5) 4_575 ?
Al1 C2 2.030(5) . ?
Al1 C7 1.984(6) . ?
Al1 C3 2.005(7) . ?
Al1 Al2 2.754(3) . ?
Al3 C7 1.963(6) . ?
Al3 C6 2.050(5) . ?
Al3 C6 2.050(5) 4_575 ?
Al3 C5 1.980(6) . ?
Al3 Al2 2.950(3) . ?
S1 C1 1.823(9) . ?
N1 C40 1.467(4) . ?
N1 C8 1.389(5) . ?
N1 C33 1.474(5) . ?
N2 C26 1.434(5) . ?
N2 C8 1.352(5) . ?
N3 C9 1.430(5) . ?
N3 C8 1.338(5) . ?
C14 C15 1.517(5) . ?
C14 C9 1.415(5) . ?
C14 C13 1.379(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.534(6) . ?
C25 C27 1.520(6) . ?
C25 C26 1.419(5) . ?
C25 C24 1.395(6) . ?
C27 H27 1.0000 . ?
C27 C29 1.542(6) . ?
C15 H15 1.0000 . ?
C15 C17 1.530(6) . ?
C15 C16 1.538(6) . ?
C10 C9 1.409(5) . ?
C10 C19 1.517(5) . ?
C10 C11 1.388(6) . ?
C26 C21 1.414(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.512(6) . ?
C19 H19 1.0000 . ?
C19 C18 1.535(6) . ?
C19 C20 1.530(6) . ?
C2 H2A 0.97(6) . ?
C2 H2B 0.81(6) . ?
C2 H2C 1.09(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(6) . ?
C7 Al2 1.935(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.368(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(6) . ?
C30 H30 1.0000 . ?
C30 C21 1.527(5) . ?
C30 C32 1.527(7) . ?
C30 C31 1.525(7) . ?
C41 C42 1.398(6) . ?
C41 C46 1.373(6) . ?
C6 H6A 1.06(6) . ?
C6 H6B 1.02(6) . ?
C6 H6C 0.94(6) . ?
C21 C22 1.394(6) . ?
C34 C39 1.385(6) . ?
C34 C35 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.364(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.392(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.384(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.374(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.357(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(8) . ?
C44 H44 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.403(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.374(8) . ?
C36 H36 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Al2 C4 1.949(6) 4_575 ?
Al2 C4 1.949(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
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 -0.111 0.094 0.016 7.2 2.6 ?
2 -0.106 0.250 0.025 34.4 15.4 ?
3 0.046 0.250 0.391 8.1 2.5 ?
4 -0.111 0.406 0.016 7.2 2.6 ?
5 0.111 0.594 0.984 7.2 2.6 ?
6 0.106 0.750 0.975 34.4 15.5 ?
7 -0.046 0.750 0.609 8.1 2.5 ?
8 0.111 0.906 0.984 7.2 2.6 ?
9 0.292 0.250 0.711 33.5 4.0 ?
10 0.708 0.750 0.289 33.5 4.0 ?
