#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570852.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_1570852
loop_
_publ_author_name
'Jiang, Wen'
'Rajeshkumar, Thayalan'
'Guo, Mengyue'
'Lin, Yuejian'
'Maron, Laurent'
'Zhang, Lixin'
_publ_section_title
;
 Rare-earth metal ethylene and ethyne complexes.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3495
_journal_page_last               3501
_journal_paper_doi               10.1039/d3sc06599e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C53 H82 Al2 N3 Y'
_chemical_formula_weight         904.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3577(8)
_cell_length_b                   11.1948(4)
_cell_length_c                   21.4820(9)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.20
_cell_measurement_theta_min      3.58
_cell_volume                     5136.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_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     1.34138
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76031
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.996
_diffrn_reflns_theta_min         3.879
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         22242
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1262P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                18065
_reflns_number_total             22242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06599e2.cif
_cod_data_source_block           ga_211202d_a
_cod_depositor_comments
;
Adding full bibliography for 1570851--1570856.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C102 H153 Al4 N10 Y2'
_cod_original_formula_weight         1805.07
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1570852
_shelx_shelxl_version_number     2019/2
_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_min   0.749
_shelx_estimated_absorpt_t_max   0.856
loop_
_space_group_symop_operation_xyz
'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
Y2 Y 0.50320(2) 0.44002(5) 0.79773(2) 0.03289(15) Uani 1 1 d . . . . .
Y1 Y 1.00325(2) 0.55960(5) 0.70232(2) 0.03238(15) Uani 1 1 d . . . . .
Al3 Al 0.58459(12) 0.2466(2) 0.81150(12) 0.0537(6) Uani 1 1 d . . . . .
Al2 Al 1.08449(12) 0.7526(2) 0.68847(12) 0.0546(6) Uani 1 1 d . . . . .
Al1 Al 0.99487(13) 0.4429(3) 0.57408(12) 0.0574(6) Uani 1 1 d . . . . .
Al4 Al 0.49478(13) 0.5563(3) 0.92599(12) 0.0575(6) Uani 1 1 d . . . . .
C1 C 1.0476(5) 0.6873(9) 0.6060(4) 0.060(2) Uani 1 1 d D . . . .
H1A H 1.045(4) 0.771(2) 0.593(3) 0.071 Uiso 1 1 d D U . . .
H1B H 1.070(4) 0.641(5) 0.574(3) 0.071 Uiso 1 1 d D U . . .
C2 C 0.9861(4) 0.6214(8) 0.5930(4) 0.0548(19) Uani 1 1 d D . . . .
H2A H 0.971(3) 0.629(9) 0.5500(10) 0.066 Uiso 1 1 d D U . . .
H2B H 0.954(2) 0.651(8) 0.622(2) 0.066 Uiso 1 1 d D U . . .
C3 C 1.0272(4) 0.3560(7) 0.6550(4) 0.0498(17) Uani 1 1 d . . . . .
H3A H 1.063223 0.398658 0.673688 0.060 Uiso 1 1 calc R U . . .
H3B H 0.993541 0.348495 0.686476 0.060 Uiso 1 1 calc R U . . .
C4 C 1.0465(6) 0.2344(9) 0.6297(6) 0.084(3) Uani 1 1 d . . . . .
H4A H 1.084723 0.242920 0.604902 0.127 Uiso 1 1 calc R U . . .
H4B H 1.012871 0.202453 0.603439 0.127 Uiso 1 1 calc R U . . .
H4C H 1.054298 0.179576 0.664407 0.127 Uiso 1 1 calc R U . . .
C5 C 0.8795(6) 0.4563(15) 0.4995(7) 0.107(5) Uani 1 1 d . . . . .
H5A H 0.908286 0.464483 0.464239 0.161 Uiso 1 1 calc R U . . .
H5B H 0.868905 0.535612 0.515601 0.161 Uiso 1 1 calc R U . . .
H5C H 0.841238 0.415794 0.485663 0.161 Uiso 1 1 calc R U . . .
C6 C 0.9110(6) 0.3823(12) 0.5512(5) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.914907 0.298468 0.537025 0.096 Uiso 1 1 calc R U . . .
H6B H 0.883933 0.382984 0.588531 0.096 Uiso 1 1 calc R U . . .
C7 C 1.0678(9) 0.5194(11) 0.4615(5) 0.112(5) Uani 1 1 d D . . . .
H7A H 1.037786 0.496617 0.429079 0.168 Uiso 1 1 calc R U . . .
H7B H 1.109921 0.523649 0.443584 0.168 Uiso 1 1 calc R U . . .
H7C H 1.056316 0.597704 0.478449 0.168 Uiso 1 1 calc R U . . .
C8 C 1.0668(7) 0.4265(9) 0.5136(4) 0.089(4) Uani 1 1 d D . . . .
H8A H 1.106619 0.432101 0.537093 0.107 Uiso 1 1 calc R U . . .
H8B H 1.065026 0.346017 0.494549 0.107 Uiso 1 1 calc R U . . .
C9 C 1.1704(6) 0.9403(10) 0.7380(5) 0.090(3) Uani 1 1 d D . . . .
H9A H 1.199617 1.004309 0.726822 0.136 Uiso 1 1 calc R U . . .
H9B H 1.191877 0.881934 0.764542 0.136 Uiso 1 1 calc R U . . .
H9C H 1.134751 0.974138 0.760562 0.136 Uiso 1 1 calc R U . . .
C010 C 0.5900(4) 0.6422(10) 0.5808(4) 0.065(3) Uani 1 1 d . . . . .
H010 H 0.606248 0.720107 0.573999 0.078 Uiso 1 1 calc R U . . .
C10 C 1.1472(5) 0.8785(10) 0.6789(5) 0.081(3) Uani 1 1 d D . . . .
H10A H 1.183861 0.843722 0.657393 0.098 Uiso 1 1 calc R U . . .
H10B H 1.129480 0.940482 0.651056 0.098 Uiso 1 1 calc R U . . .
C011 C 0.5046(4) 0.1958(8) 0.7678(5) 0.055(2) Uani 1 1 d . . . . .
H01A H 0.476015 0.264923 0.763780 0.066 Uiso 1 1 calc R U . . .
H01B H 0.514455 0.166142 0.725471 0.066 Uiso 1 1 calc R U . . .
C11 C 1.1717(4) 0.5492(10) 0.6952(5) 0.073(3) Uani 1 1 d D . . . .
H11A H 1.196897 0.494599 0.720674 0.109 Uiso 1 1 calc R U . . .
H11B H 1.198606 0.612433 0.678532 0.109 Uiso 1 1 calc R U . . .
H11C H 1.152563 0.504873 0.660803 0.109 Uiso 1 1 calc R U . . .
C012 C 0.6465(5) 0.1204(10) 0.8205(6) 0.078(3) Uani 1 1 d . . . . .
H01C H 0.682950 0.154355 0.842781 0.093 Uiso 1 1 calc R U . . .
H01D H 0.628294 0.058107 0.847707 0.093 Uiso 1 1 calc R U . . .
C12 C 1.1204(3) 0.6048(8) 0.7354(4) 0.0528(18) Uani 1 1 d D . . . .
H12A H 1.137884 0.629665 0.776073 0.063 Uiso 1 1 calc R U . . .
H12B H 1.086728 0.545839 0.742962 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0050(4) 0.8026(8) 0.7319(5) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.976068 0.733741 0.735032 0.067 Uiso 1 1 calc R U . . .
H13B H 1.014689 0.830527 0.774604 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9743(7) 0.9025(9) 0.6952(7) 0.094(4) Uani 1 1 d . . . . .
H14A H 0.958992 0.871116 0.655343 0.140 Uiso 1 1 calc R U . . .
H14B H 1.004914 0.965902 0.687418 0.140 Uiso 1 1 calc R U . . .
H14C H 0.939023 0.934986 0.718941 0.140 Uiso 1 1 calc R U . . .
C15 C 0.9214(3) 0.5172(5) 0.8028(3) 0.0303(12) Uani 1 1 d . . . . .
C16 C 0.8465(3) 0.5025(6) 0.7145(3) 0.0338(13) Uani 1 1 d . . . . .
C017 C 0.2734(5) 0.2095(9) 0.7859(6) 0.075(3) Uani 1 1 d . . . . .
H01E H 0.234624 0.212761 0.810217 0.112 Uiso 1 1 calc R U . . .
H01F H 0.286612 0.126164 0.781267 0.112 Uiso 1 1 calc R U . . .
H01G H 0.266025 0.244320 0.744644 0.112 Uiso 1 1 calc R U . . .
C17 C 0.8288(3) 0.3806(6) 0.7118(3) 0.0398(14) Uani 1 1 d . . . . .
C18 C 0.7751(4) 0.3481(8) 0.6780(4) 0.0543(19) Uani 1 1 d . . . . .
H18 H 0.762790 0.266580 0.676905 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7405(4) 0.4306(9) 0.6469(4) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.703940 0.406858 0.624926 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7583(3) 0.5476(9) 0.6474(4) 0.0544(19) Uani 1 1 d . . . . .
H20 H 0.734391 0.604213 0.624613 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8108(3) 0.5862(6) 0.6807(3) 0.0394(15) Uani 1 1 d . . . . .
C021 C 0.5243(4) 0.2833(9) 0.6091(4) 0.060(2) Uani 1 1 d . . . . .
H021 H 0.495857 0.278327 0.645914 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8247(4) 0.7194(7) 0.6805(4) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.865338 0.732857 0.702489 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7741(5) 0.7901(9) 0.7139(5) 0.072(3) Uani 1 1 d . . . . .
H23A H 0.733723 0.776670 0.693308 0.108 Uiso 1 1 calc R U . . .
H23B H 0.784424 0.875342 0.712465 0.108 Uiso 1 1 calc R U . . .
H23C H 0.771568 0.763869 0.757302 0.108 Uiso 1 1 calc R U . . .
C24 C 0.8311(5) 0.7655(10) 0.6124(6) 0.080(3) Uani 1 1 d . . . . .
H24A H 0.862975 0.718613 0.590568 0.120 Uiso 1 1 calc R U . . .
H24B H 0.843483 0.849821 0.612884 0.120 Uiso 1 1 calc R U . . .
H24C H 0.790833 0.757241 0.590866 0.120 Uiso 1 1 calc R U . . .
C25 C 0.8655(4) 0.2813(6) 0.7448(4) 0.0490(17) Uani 1 1 d . . . . .
H25 H 0.903926 0.317528 0.763498 0.059 Uiso 1 1 calc R U . . .
C026 C 0.4898(6) 0.2328(13) 0.5521(5) 0.086(4) Uani 1 1 d . . . . .
H02A H 0.446493 0.261730 0.551954 0.129 Uiso 1 1 calc R U . . .
H02B H 0.489959 0.145351 0.554003 0.129 Uiso 1 1 calc R U . . .
H02C H 0.510932 0.259132 0.514039 0.129 Uiso 1 1 calc R U . . .
C26 C 0.8861(6) 0.1842(10) 0.6981(6) 0.086(3) Uani 1 1 d . . . . .
H26A H 0.849344 0.139352 0.683956 0.129 Uiso 1 1 calc R U . . .
H26B H 0.915615 0.129694 0.718433 0.129 Uiso 1 1 calc R U . . .
H26C H 0.906431 0.222019 0.662284 0.129 Uiso 1 1 calc R U . . .
C27 C 0.8267(5) 0.2276(9) 0.7970(5) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.820323 0.287510 0.829661 0.104 Uiso 1 1 calc R U . . .
H27B H 0.848803 0.158528 0.814527 0.104 Uiso 1 1 calc R U . . .
H27C H 0.786041 0.201953 0.780629 0.104 Uiso 1 1 calc R U . . .
C28 C 1.0238(3) 0.4919(7) 0.8603(3) 0.0383(14) Uani 1 1 d . . . . .
C028 C 0.4735(6) 0.0979(9) 0.8054(7) 0.089(4) Uani 1 1 d . . . . .
H02D H 0.456058 0.131957 0.843622 0.134 Uiso 1 1 calc R U . . .
H02E H 0.504565 0.036746 0.816072 0.134 Uiso 1 1 calc R U . . .
H02F H 0.439858 0.061703 0.780754 0.134 Uiso 1 1 calc R U . . .
C29 C 1.0484(3) 0.3761(8) 0.8707(4) 0.0498(18) Uani 1 1 d . . . . .
C30 C 1.0901(4) 0.3583(10) 0.9189(4) 0.063(3) Uani 1 1 d . . . . .
H30 H 1.106220 0.280305 0.925635 0.076 Uiso 1 1 calc R U . . .
C030 C 0.5273(4) 0.6419(7) 0.8455(4) 0.0539(19) Uani 1 1 d . . . . .
H03A H 0.563747 0.599399 0.827580 0.065 Uiso 1 1 calc R U . . .
H03B H 0.493954 0.647641 0.813562 0.065 Uiso 1 1 calc R U . . .
C31 C 1.1091(4) 0.4487(12) 0.9573(4) 0.073(3) Uani 1 1 d . . . . .
H31 H 1.137549 0.433626 0.990388 0.087 Uiso 1 1 calc R U . . .
C031 C 0.6707(4) 0.4520(11) 0.8040(5) 0.069(3) Uani 1 1 d . . . . .
H03C H 0.651292 0.509797 0.832301 0.103 Uiso 1 1 calc R U . . .
H03D H 0.700205 0.493392 0.776576 0.103 Uiso 1 1 calc R U . . .
H03E H 0.693074 0.391390 0.828278 0.103 Uiso 1 1 calc R U . . .
C32 C 1.0862(4) 0.5623(12) 0.9469(4) 0.069(3) Uani 1 1 d . . . . .
H32 H 1.099375 0.625010 0.973707 0.083 Uiso 1 1 calc R U . . .
C032 C 0.3862(6) 0.8135(10) 0.8019(6) 0.084(3) Uani 1 1 d . . . . .
H03F H 0.349064 0.853691 0.818690 0.126 Uiso 1 1 calc R U . . .
H03G H 0.412803 0.872142 0.780798 0.126 Uiso 1 1 calc R U . . .
H03H H 0.409650 0.776361 0.836007 0.126 Uiso 1 1 calc R U . . .
C33 C 1.0444(3) 0.5888(8) 0.8985(3) 0.0481(18) Uani 1 1 d . . . . .
C34 C 1.0241(4) 0.7160(9) 0.8900(4) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.995560 0.720901 0.853091 0.070 Uiso 1 1 calc R U . . .
C034 C 0.4116(5) 0.6185(11) 0.9490(5) 0.078(3) Uani 1 1 d . . . . .
H03I H 0.416129 0.701808 0.963742 0.093 Uiso 1 1 calc R U . . .
H03J H 0.384599 0.619654 0.911469 0.093 Uiso 1 1 calc R U . . .
C35 C 0.9895(5) 0.7665(13) 0.9478(5) 0.087(4) Uani 1 1 d . . . . .
H35A H 0.949282 0.725405 0.952663 0.130 Uiso 1 1 calc R U . . .
H35B H 0.982210 0.852203 0.942132 0.130 Uiso 1 1 calc R U . . .
H35C H 1.015189 0.753594 0.984995 0.130 Uiso 1 1 calc R U . . .
C035 C 0.4859(4) 0.3782(9) 0.9066(4) 0.056(2) Uani 1 1 d D . . . .
H03K H 0.473(3) 0.359(8) 0.9491(11) 0.068 Uiso 1 1 d D U . . .
H03L H 0.456(3) 0.346(8) 0.877(2) 0.068 Uiso 1 1 d D U . . .
C36 C 1.0808(5) 0.7981(11) 0.8790(6) 0.078(3) Uani 1 1 d . . . . .
H36A H 1.111825 0.785247 0.911931 0.117 Uiso 1 1 calc R U . . .
H36B H 1.067102 0.881673 0.879512 0.117 Uiso 1 1 calc R U . . .
H36C H 1.099540 0.779712 0.838485 0.117 Uiso 1 1 calc R U . . .
C37 C 1.0305(4) 0.2709(8) 0.8301(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 1.001575 0.300713 0.796955 0.072 Uiso 1 1 calc R U . . .
C38 C 0.9967(6) 0.1727(12) 0.8658(7) 0.094(4) Uani 1 1 d . . . . .
H38A H 1.022205 0.148131 0.901526 0.140 Uiso 1 1 calc R U . . .
H38B H 0.989875 0.104059 0.838329 0.140 Uiso 1 1 calc R U . . .
H38C H 0.956241 0.202786 0.880533 0.140 Uiso 1 1 calc R U . . .
C038 C 0.4976(6) 0.8276(12) 0.6341(7) 0.091(4) Uani 1 1 d . . . . .
H138 H 0.525719 0.858878 0.601997 0.137 Uiso 1 1 calc R U . . .
H139 H 0.486354 0.891922 0.662955 0.137 Uiso 1 1 calc R U . . .
H03M H 0.459591 0.796106 0.614461 0.137 Uiso 1 1 calc R U . . .
C39 C 1.0885(6) 0.2188(12) 0.7982(6) 0.091(4) Uani 1 1 d . . . . .
H39A H 1.107732 0.279944 0.771676 0.137 Uiso 1 1 calc R U . . .
H39B H 1.076257 0.150226 0.772561 0.137 Uiso 1 1 calc R U . . .
H39C H 1.118740 0.192974 0.829791 0.137 Uiso 1 1 calc R U . . .
C40 C 0.8174(3) 0.5588(6) 0.8475(3) 0.0371(13) Uani 1 1 d . . . . .
H40A H 0.788399 0.508497 0.872038 0.045 Uiso 1 1 calc R U . . .
H40B H 0.803855 0.554500 0.803423 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8108(3) 0.6876(7) 0.8694(3) 0.0431(15) Uani 1 1 d . . . . .
C42 C 0.7567(4) 0.7203(8) 0.9004(5) 0.063(2) Uani 1 1 d . . . . .
H42 H 0.726430 0.661813 0.911398 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7470(6) 0.8425(10) 0.9156(5) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.710287 0.865988 0.937343 0.098 Uiso 1 1 calc R U . . .
C44 C 0.7908(6) 0.9271(9) 0.8988(5) 0.076(3) Uani 1 1 d . . . . .
H44 H 0.784108 1.009156 0.907983 0.092 Uiso 1 1 calc R U . . .
C45 C 0.8432(5) 0.8920(9) 0.8693(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.873505 0.950256 0.858176 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8541(4) 0.7738(7) 0.8548(4) 0.0517(18) Uani 1 1 d . . . . .
H46 H 0.891852 0.751882 0.834407 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9013(3) 0.4737(9) 0.9148(4) 0.056(2) Uani 1 1 d . . . . .
H47A H 0.924089 0.541921 0.933362 0.068 Uiso 1 1 calc R U . . .
H47B H 0.931273 0.406698 0.910808 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8499(3) 0.4366(8) 0.9589(3) 0.0476(16) Uani 1 1 d . . . . .
C49 C 0.8274(4) 0.3208(10) 0.9566(4) 0.064(2) Uani 1 1 d . . . . .
H49 H 0.844829 0.266221 0.927549 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7798(5) 0.2826(13) 0.9960(6) 0.094(4) Uani 1 1 d . . . . .
H50 H 0.765079 0.202614 0.993808 0.113 Uiso 1 1 calc R U . . .
C51 C 0.7551(5) 0.3586(15) 1.0366(7) 0.103(5) Uani 1 1 d . . . . .
H51 H 0.721585 0.333724 1.062557 0.123 Uiso 1 1 calc R U . . .
C52 C 0.7783(7) 0.4746(15) 1.0412(6) 0.115(6) Uani 1 1 d . . . . .
H52 H 0.761339 0.527438 1.071367 0.137 Uiso 1 1 calc R U . . .
C53 C 0.8259(5) 0.5141(10) 1.0020(4) 0.072(3) Uani 1 1 d . . . . .
H53 H 0.841534 0.593286 1.005185 0.086 Uiso 1 1 calc R U . . .
C03A C 0.5478(5) 0.3122(9) 0.8942(4) 0.061(2) Uani 1 1 d D . . . .
H03N H 0.550(4) 0.245(4) 0.923(3) 0.074 Uiso 1 1 d D U . . .
H03O H 0.580(3) 0.372(5) 0.905(4) 0.074 Uiso 1 1 d D U . . .
C02B C 0.6085(4) 0.5506(12) 0.5425(4) 0.073(3) Uani 1 1 d . . . . .
H02G H 0.636723 0.565601 0.509238 0.087 Uiso 1 1 calc R U . . .
C00C C 0.3104(3) 0.3127(7) 0.6307(3) 0.0441(15) Uani 1 1 d . . . . .
C01C C 0.4011(3) 0.5259(10) 0.5849(4) 0.058(2) Uani 1 1 d . . . . .
H01H H 0.423570 0.457308 0.566280 0.070 Uiso 1 1 calc R U . . .
H01I H 0.431274 0.592676 0.588484 0.070 Uiso 1 1 calc R U . . .
C01E C 0.2567(4) 0.2790(8) 0.5994(4) 0.061(2) Uani 1 1 d . . . . .
H01J H 0.226448 0.337490 0.588318 0.073 Uiso 1 1 calc R U . . .
C02F C 0.3270(4) 0.6795(10) 0.5432(5) 0.066(2) Uani 1 1 d . . . . .
H02H H 0.345379 0.733955 0.571767 0.079 Uiso 1 1 calc R U . . .
C02G C 0.5879(6) 0.7800(13) 0.7024(6) 0.095(4) Uani 1 1 d . . . . .
H02I H 0.604070 0.722164 0.732672 0.143 Uiso 1 1 calc R U . . .
H02J H 0.576239 0.853841 0.723959 0.143 Uiso 1 1 calc R U . . .
H02K H 0.620380 0.797450 0.671474 0.143 Uiso 1 1 calc R U . . .
C01H C 0.2901(5) 0.0750(9) 0.6006(5) 0.076(3) Uani 1 1 d . . . . .
H01K H 0.282986 -0.006606 0.590798 0.092 Uiso 1 1 calc R U . . .
C02H C 0.5443(3) 0.4099(8) 0.6011(3) 0.0500(18) Uani 1 1 d . . . . .
C01I C 0.5858(4) 0.4357(12) 0.5527(4) 0.067(3) Uani 1 1 d . . . . .
H01L H 0.598936 0.372910 0.525973 0.080 Uiso 1 1 calc R U . . .
C01J C 0.2581(3) 0.4515(9) 0.8525(4) 0.0538(19) Uani 1 1 d . . . . .
H01M H 0.234507 0.394965 0.875567 0.065 Uiso 1 1 calc R U . . .
C01K C 0.3268(5) 0.7719(9) 0.7031(5) 0.069(2) Uani 1 1 d . . . . .
H01N H 0.310038 0.707970 0.676737 0.104 Uiso 1 1 calc R U . . .
H01O H 0.353209 0.824789 0.677980 0.104 Uiso 1 1 calc R U . . .
H01P H 0.292154 0.817831 0.720941 0.104 Uiso 1 1 calc R U . . .
C02K C 0.5806(5) 0.2029(10) 0.6206(6) 0.076(3) Uani 1 1 d . . . . .
H02L H 0.567274 0.119195 0.620168 0.113 Uiso 1 1 calc R U . . .
H02M H 0.599073 0.221928 0.661243 0.113 Uiso 1 1 calc R U . . .
H02N H 0.611862 0.215933 0.587922 0.113 Uiso 1 1 calc R U . . .
C01M C 0.5457(7) 0.7639(9) 0.8694(6) 0.087(3) Uani 1 1 d . . . . .
H01Q H 0.573385 0.755041 0.905446 0.130 Uiso 1 1 calc R U . . .
H01R H 0.507987 0.807925 0.881648 0.130 Uiso 1 1 calc R U . . .
H01S H 0.567515 0.807924 0.836474 0.130 Uiso 1 1 calc R U . . .
C02M C 0.5667(7) 0.5708(10) 0.9874(4) 0.092(4) Uani 1 1 d D . . . .
H02O H 0.606588 0.562703 0.964365 0.110 Uiso 1 1 calc R U . . .
H02P H 0.565766 0.651712 1.005930 0.110 Uiso 1 1 calc R U . . .
C01N C 0.3431(6) 0.1065(8) 0.6306(6) 0.075(3) Uani 1 1 d . . . . .
H01T H 0.372734 0.046996 0.641715 0.090 Uiso 1 1 calc R U . . .
C02N C 0.2772(7) 0.5277(15) 0.4589(6) 0.114(6) Uani 1 1 d . . . . .
H02Q H 0.260063 0.475235 0.428581 0.137 Uiso 1 1 calc R U . . .
C00O C 0.3106(3) 0.4125(6) 0.8190(3) 0.0386(14) Uani 1 1 d . . . . .
C02O C 0.3792(7) 0.5438(14) 1.0002(7) 0.104(4) Uani 1 1 d . . . . .
H02R H 0.370190 0.463584 0.984175 0.156 Uiso 1 1 calc R U . . .
H02S H 0.339946 0.582630 1.012368 0.156 Uiso 1 1 calc R U . . .
H02T H 0.406846 0.537685 1.036471 0.156 Uiso 1 1 calc R U . . .
C00Q C 0.2465(5) 0.1584(11) 0.5840(6) 0.082(3) Uani 1 1 d . . . . .
H00Q H 0.209626 0.135294 0.562276 0.098 Uiso 1 1 calc R U . . .
C02Q C 0.6207(4) 0.3927(8) 0.7654(4) 0.0515(18) Uani 1 1 d . . . . .
H02U H 0.638736 0.366976 0.725120 0.062 Uiso 1 1 calc R U . . .
H02V H 0.586776 0.450572 0.756693 0.062 Uiso 1 1 calc R U . . .
C00S C 0.4213(3) 0.4823(5) 0.6971(3) 0.0308(12) Uani 1 1 d . . . . .
C00T C 0.5480(3) 0.6236(8) 0.6293(4) 0.0503(18) Uani 1 1 d . . . . .
C01T C 0.3248(6) 0.4882(11) 0.4983(4) 0.078(3) Uani 1 1 d . . . . .
H01U H 0.340048 0.408746 0.494940 0.093 Uiso 1 1 calc R U . . .
C01U C 0.5237(3) 0.5090(7) 0.6389(3) 0.0367(14) Uani 1 1 d . . . . .
C02U C 0.2554(6) 0.6403(17) 0.4640(7) 0.109(6) Uani 1 1 d . . . . .
H02W H 0.222270 0.665337 0.437524 0.131 Uiso 1 1 calc R U . . .
C00V C 0.3286(3) 0.6183(6) 0.7882(3) 0.0404(15) Uani 1 1 d . . . . .
C01V C 0.3304(5) 0.2325(10) 0.8872(5) 0.078(3) Uani 1 1 d . . . . .
H01V H 0.363331 0.276025 0.909434 0.117 Uiso 1 1 calc R U . . .
H01W H 0.340779 0.147260 0.886078 0.117 Uiso 1 1 calc R U . . .
H01X H 0.290353 0.243635 0.908686 0.117 Uiso 1 1 calc R U . . .
C00W C 0.3658(4) 0.7174(6) 0.7555(4) 0.0504(18) Uani 1 1 d . . . . .
H00W H 0.404248 0.681071 0.736827 0.060 Uiso 1 1 calc R U . . .
C01W C 0.5304(4) 0.7279(9) 0.6698(4) 0.062(2) Uani 1 1 d . . . . .
H01Y H 0.501070 0.698327 0.702560 0.075 Uiso 1 1 calc R U . . .
C01X C 0.2753(4) 0.6513(8) 0.8211(4) 0.0518(18) Uani 1 1 d . . . . .
H01Z H 0.262910 0.732780 0.821726 0.062 Uiso 1 1 calc R U . . .
C01Y C 0.6707(5) 0.0592(11) 0.7625(6) 0.086(3) Uani 1 1 d . . . . .
H01$ H 0.635345 0.034057 0.736570 0.129 Uiso 1 1 calc R U . . .
H01: H 0.695468 -0.010965 0.774407 0.129 Uiso 1 1 calc R U . . .
H01 H 0.697127 0.114811 0.739041 0.129 Uiso 1 1 calc R U . . .
C02Y C 0.2795(6) 0.7188(13) 0.5056(7) 0.091(4) Uani 1 1 d . . . . .
H02Y H 0.263966 0.798164 0.508511 0.109 Uiso 1 1 calc R U . . .
C00Z C 0.3251(4) 0.2809(7) 0.8197(4) 0.056(2) Uani 1 1 d . . . . .
H00Z H 0.365815 0.267334 0.797902 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.2401(4) 0.5681(10) 0.8529(4) 0.060(2) Uani 1 1 d . . . . .
H0AA H 0.203538 0.591907 0.874829 0.072 Uiso 1 1 calc R U . . .
C02Z C 0.5657(10) 0.4788(12) 1.0399(6) 0.133(7) Uani 1 1 d D . . . .
H02$ H 0.529577 0.493575 1.066869 0.200 Uiso 1 1 calc R U . . .
H02: H 0.604340 0.485407 1.064391 0.200 Uiso 1 1 calc R U . . .
H02 H 0.562713 0.398315 1.022187 0.200 Uiso 1 1 calc R U . . .
N1 N 0.8802(2) 0.5080(5) 0.8523(2) 0.0338(11) Uani 1 1 d . . . . .
N2 N 0.9844(2) 0.5112(5) 0.8075(2) 0.0346(11) Uani 1 1 d . . . . .
N3 N 0.9042(2) 0.5385(5) 0.7434(2) 0.0334(11) Uani 1 1 d . . . . .
N4 N 0.3803(2) 0.4919(5) 0.6484(2) 0.0350(11) Uani 1 1 d . . . . .
N5 N 0.4038(2) 0.4605(5) 0.7566(2) 0.0322(11) Uani 1 1 d . . . . .
N6 N 0.4844(2) 0.4888(5) 0.6922(3) 0.0359(11) Uani 1 1 d . . . . .
N00D N 0.3467(3) 0.4964(6) 0.7859(3) 0.0438(13) Uani 1 1 d . . . . .
N00J N 0.3175(3) 0.4404(6) 0.6524(3) 0.0513(14) Uani 1 1 d . . . . .
H00J H 0.288936 0.487517 0.635961 0.062 Uiso 1 1 d R U . . .
N00K N 0.3492(3) 0.5629(8) 0.5413(3) 0.0596(17) Uani 1 1 d . . . . .
N00M N 0.3546(4) 0.2251(7) 0.6453(4) 0.070(2) Uani 1 1 d . . . . .
H00M H 0.389838 0.245111 0.663834 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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
N5 Y2 N6 57.00(18) . . ?
N5 Y2 C035 104.6(3) . . ?
N6 Y2 C035 161.4(3) . . ?
N5 Y2 C03A 132.2(3) . . ?
N6 Y2 C03A 156.9(2) . . ?
C035 Y2 C03A 34.4(3) . . ?
N5 Y2 Al3 133.58(14) . . ?
N6 Y2 Al3 112.68(15) . . ?
C035 Y2 Al3 77.0(2) . . ?
C03A Y2 Al3 44.5(2) . . ?
N5 Y2 C00S 28.47(18) . . ?
N6 Y2 C00S 28.58(17) . . ?
C035 Y2 C00S 132.9(3) . . ?
C03A Y2 C00S 154.0(3) . . ?
Al3 Y2 C00S 126.65(13) . . ?
N5 Y2 Al4 104.35(14) . . ?
N6 Y2 Al4 139.14(16) . . ?
C035 Y2 Al4 41.8(2) . . ?
C03A Y2 Al4 63.5(2) . . ?
Al3 Y2 Al4 105.80(8) . . ?
C00S Y2 Al4 125.70(13) . . ?
N5 Y2 H03L 85.3(14) . . ?
N6 Y2 H03L 139.2(6) . . ?
C035 Y2 H03L 23.39(12) . . ?
C03A Y2 H03L 47.8(17) . . ?
Al3 Y2 H03L 81(2) . . ?
C00S Y2 H03L 112.2(10) . . ?
Al4 Y2 H03L 59.3(15) . . ?
N3 Y1 N2 56.78(18) . . ?
N3 Y1 C2 104.9(2) . . ?
N2 Y1 C2 161.4(2) . . ?
N3 Y1 C1 132.3(3) . . ?
N2 Y1 C1 156.9(3) . . ?
C2 Y1 C1 34.2(3) . . ?
N3 Y1 C15 28.31(18) . . ?
N2 Y1 C15 28.52(17) . . ?
C2 Y1 C15 133.0(2) . . ?
C1 Y1 C15 153.9(2) . . ?
N3 Y1 H2B 84.9(13) . . ?
N2 Y1 H2B 139.0(5) . . ?
C2 Y1 H2B 23.33(11) . . ?
C1 Y1 H2B 48.5(16) . . ?
C15 Y1 H2B 111.8(10) . . ?
C012 Al3 C011 114.4(5) . . ?
C012 Al3 C02Q 111.7(5) . . ?
C011 Al3 C02Q 108.4(4) . . ?
C012 Al3 C03A 115.5(5) . . ?
C011 Al3 C03A 100.2(4) . . ?
C02Q Al3 C03A 105.8(4) . . ?
C012 Al3 Y2 175.7(4) . . ?
C011 Al3 Y2 69.2(3) . . ?
C02Q Al3 Y2 64.4(2) . . ?
C03A Al3 Y2 65.2(3) . . ?
C10 Al2 C13 115.2(5) . . ?
C10 Al2 C1 115.1(4) . . ?
C13 Al2 C1 100.0(4) . . ?
C10 Al2 C12 111.8(5) . . ?
C13 Al2 C12 107.8(3) . . ?
C1 Al2 C12 105.8(4) . . ?
C6 Al1 C8 119.8(5) . . ?
C6 Al1 C2 107.5(5) . . ?
C8 Al1 C2 106.6(4) . . ?
C6 Al1 C3 110.0(5) . . ?
C8 Al1 C3 103.9(4) . . ?
C2 Al1 C3 108.4(3) . . ?
C034 Al4 C02M 119.4(5) . . ?
C034 Al4 C035 108.2(5) . . ?
C02M Al4 C035 106.2(5) . . ?
C034 Al4 C030 110.2(4) . . ?
C02M Al4 C030 104.4(5) . . ?
C035 Al4 C030 108.0(3) . . ?
C034 Al4 Y2 115.5(3) . . ?
C02M Al4 Y2 125.1(4) . . ?
C035 Al4 Y2 53.6(2) . . ?
C030 Al4 Y2 55.3(2) . . ?
C2 C1 Al2 130.6(6) . . ?
C2 C1 Y1 65.2(4) . . ?
Al2 C1 Y1 70.3(3) . . ?
C2 C1 H1A 112(6) . . ?
Al2 C1 H1A 86(5) . . ?
Y1 C1 H1A 135(4) . . ?
C2 C1 H1B 92(5) . . ?
Al2 C1 H1B 127(5) . . ?
Y1 C1 H1B 115(4) . . ?
H1A C1 H1B 109.4(6) . . ?
C1 C2 Al1 115.3(6) . . ?
C1 C2 Y1 80.6(5) . . ?
Al1 C2 Y1 84.4(3) . . ?
C1 C2 H2A 114(5) . . ?
Al1 C2 H2A 86(6) . . ?
Y1 C2 H2A 165(6) . . ?
C1 C2 H2B 109(5) . . ?
Al1 C2 H2B 121(6) . . ?
Y1 C2 H2B 67(4) . . ?
H2A C2 H2B 109.4(6) . . ?
C4 C3 Al1 101.9(6) . . ?
C4 C3 H3A 111.4 . . ?
Al1 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
Al1 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 C6 Al1 113.0(9) . . ?
C5 C6 H6A 109.0 . . ?
Al1 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
Al1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 Al1 114.8(9) . . ?
C7 C8 H8A 108.6 . . ?
Al1 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
Al1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C02B C010 C00T 121.6(10) . . ?
C02B C010 H010 119.2 . . ?
C00T C010 H010 119.2 . . ?
C9 C10 Al2 117.4(7) . . ?
C9 C10 H10A 107.9 . . ?
Al2 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
Al2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C028 C011 Al3 109.0(8) . . ?
C028 C011 H01A 109.9 . . ?
Al3 C011 H01A 109.9 . . ?
C028 C011 H01B 109.9 . . ?
Al3 C011 H01B 109.9 . . ?
H01A C011 H01B 108.3 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C01Y C012 Al3 118.8(8) . . ?
C01Y C012 H01C 107.6 . . ?
Al3 C012 H01C 107.6 . . ?
C01Y C012 H01D 107.6 . . ?
Al3 C012 H01D 107.6 . . ?
H01C C012 H01D 107.1 . . ?
C11 C12 Al2 108.3(7) . . ?
C11 C12 H12A 110.0 . . ?
Al2 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
Al2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 Al2 109.1(8) . . ?
C14 C13 H13A 109.9 . . ?
Al2 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
Al2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 N2 110.4(5) . . ?
N3 C15 N1 124.6(5) . . ?
N2 C15 N1 125.0(6) . . ?
N3 C15 Y1 54.1(3) . . ?
N2 C15 Y1 56.4(3) . . ?
N1 C15 Y1 174.6(4) . . ?
C21 C16 C17 118.4(6) . . ?
C21 C16 N3 119.9(6) . . ?
C17 C16 N3 121.1(6) . . ?
C00Z C017 H01E 109.5 . . ?
C00Z C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00Z C017 H01G 109.5 . . ?
H01E C017 H01G 109.5 . . ?
H01F C017 H01G 109.5 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 C25 117.9(7) . . ?
C16 C17 C25 122.9(6) . . ?
C19 C18 C17 121.4(8) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 121.7(8) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.4(7) . . ?
C20 C21 C22 117.3(7) . . ?
C16 C21 C22 123.3(6) . . ?
C02H C021 C02K 110.8(8) . . ?
C02H C021 C026 113.3(9) . . ?
C02K C021 C026 106.9(8) . . ?
C02H C021 H021 108.6 . . ?
C02K C021 H021 108.6 . . ?
C026 C021 H021 108.6 . . ?
C23 C22 C21 111.8(7) . . ?
C23 C22 C24 109.5(7) . . ?
C21 C22 C24 110.2(8) . . ?
C23 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C17 110.5(7) . . ?
C27 C25 C26 110.9(8) . . ?
C17 C25 C26 110.9(8) . . ?
C27 C25 H25 108.1 . . ?
C17 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C021 C026 H02A 109.5 . . ?
C021 C026 H02B 109.5 . . ?
H02A C026 H02B 109.5 . . ?
C021 C026 H02C 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.4(6) . . ?
C29 C28 N2 118.8(7) . . ?
C33 C28 N2 121.5(7) . . ?
C011 C028 H02D 109.5 . . ?
C011 C028 H02E 109.5 . . ?
H02D C028 H02E 109.5 . . ?
C011 C028 H02F 109.5 . . ?
H02D C028 H02F 109.5 . . ?
H02E C028 H02F 109.5 . . ?
C30 C29 C28 119.3(9) . . ?
C30 C29 C37 118.9(8) . . ?
C28 C29 C37 121.8(6) . . ?
C31 C30 C29 122.5(10) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C01M C030 Al4 102.6(7) . . ?
C01M C030 H03A 111.2 . . ?
Al4 C030 H03A 111.2 . . ?
C01M C030 H03B 111.2 . . ?
Al4 C030 H03B 111.2 . . ?
H03A C030 H03B 109.2 . . ?
C30 C31 C32 118.7(8) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C02Q C031 H03C 109.5 . . ?
C02Q C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C02Q C031 H03E 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C31 C32 C33 122.7(10) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C00W C032 H03F 109.5 . . ?
C00W C032 H03G 109.5 . . ?
H03F C032 H03G 109.5 . . ?
C00W C032 H03H 109.5 . . ?
H03F C032 H03H 109.5 . . ?
H03G C032 H03H 109.5 . . ?
C32 C33 C28 117.4(9) . . ?
C32 C33 C34 118.4(8) . . ?
C28 C33 C34 124.2(7) . . ?
C33 C34 C36 111.0(8) . . ?
C33 C34 C35 112.6(9) . . ?
C36 C34 C35 106.3(8) . . ?
C33 C34 H34 108.9 . . ?
C36 C34 H34 108.9 . . ?
C35 C34 H34 108.9 . . ?
C02O C034 Al4 113.0(9) . . ?
C02O C034 H03I 109.0 . . ?
Al4 C034 H03I 109.0 . . ?
C02O C034 H03J 109.0 . . ?
Al4 C034 H03J 109.0 . . ?
H03I C034 H03J 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C03A C035 Al4 115.1(6) . . ?
C03A C035 Y2 80.8(5) . . ?
Al4 C035 Y2 84.6(3) . . ?
C03A C035 H03K 108(6) . . ?
Al4 C035 H03K 93(5) . . ?
Y2 C035 H03K 171(5) . . ?
C03A C035 H03L 106(5) . . ?
Al4 C035 H03L 124(6) . . ?
Y2 C035 H03L 65(4) . . ?
H03K C035 H03L 109.5(6) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 113.1(9) . . ?
C29 C37 C39 110.5(9) . . ?
C38 C37 C39 109.6(9) . . ?
C29 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C01W C038 H138 109.5 . . ?
C01W C038 H139 109.5 . . ?
H138 C038 H139 109.5 . . ?
C01W C038 H03M 109.5 . . ?
H138 C038 H03M 109.5 . . ?
H139 C038 H03M 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 C41 115.6(5) . . ?
N1 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
N1 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C46 C41 C42 119.2(8) . . ?
C46 C41 C40 122.1(6) . . ?
C42 C41 C40 118.4(7) . . ?
C41 C42 C43 119.1(10) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 120.1(9) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.2(9) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.9(11) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 120.5(9) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
N1 C47 C48 115.1(6) . . ?
N1 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
N1 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C53 C48 C49 119.2(8) . . ?
C53 C48 C47 121.6(9) . . ?
C49 C48 C47 119.2(8) . . ?
C48 C49 C50 121.4(11) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 119.6(13) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.1(10) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 120.8(12) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 118.8(12) . . ?
C48 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C035 C03A Al3 130.1(6) . . ?
C035 C03A Y2 64.9(5) . . ?
Al3 C03A Y2 70.3(3) . . ?
C035 C03A H03N 108(6) . . ?
Al3 C03A H03N 105(5) . . ?
Y2 C03A H03N 157(4) . . ?
C035 C03A H03O 103(5) . . ?
Al3 C03A H03O 100(5) . . ?
Y2 C03A H03O 94(4) . . ?
H03N C03A H03O 109.4(6) . . ?
C010 C02B C01I 119.7(7) . . ?
C010 C02B H02G 120.2 . . ?
C01I C02B H02G 120.2 . . ?
C01E C00C N00M 118.5(8) . . ?
C01E C00C N00J 119.4(7) . . ?
N00M C00C N00J 121.9(6) . . ?
N4 C01C N00K 114.9(6) . . ?
N4 C01C H01H 108.6 . . ?
N00K C01C H01H 108.6 . . ?
N4 C01C H01I 108.6 . . ?
N00K C01C H01I 108.6 . . ?
H01H C01C H01I 107.5 . . ?
C00C C01E C00Q 120.4(9) . . ?
C00C C01E H01J 119.8 . . ?
C00Q C01E H01J 119.8 . . ?
C02Y C02F N00K 122.6(12) . . ?
C02Y C02F H02H 118.7 . . ?
N00K C02F H02H 118.7 . . ?
C01W C02G H02I 109.5 . . ?
C01W C02G H02J 109.5 . . ?
H02I C02G H02J 109.5 . . ?
C01W C02G H02K 109.5 . . ?
H02I C02G H02K 109.5 . . ?
H02J C02G H02K 109.5 . . ?
C01N C01H C00Q 121.2(9) . . ?
C01N C01H H01K 119.4 . . ?
C00Q C01H H01K 119.4 . . ?
C01I C02H C01U 117.0(9) . . ?
C01I C02H C021 117.7(8) . . ?
C01U C02H C021 125.4(7) . . ?
C02B C01I C02H 122.0(9) . . ?
C02B C01I H01L 119.0 . . ?
C02H C01I H01L 119.0 . . ?
C01Z C01J C00O 122.0(7) . . ?
C01Z C01J H01M 119.0 . . ?
C00O C01J H01M 119.0 . . ?
C00W C01K H01N 109.5 . . ?
C00W C01K H01O 109.5 . . ?
H01N C01K H01O 109.5 . . ?
C00W C01K H01P 109.5 . . ?
H01N C01K H01P 109.5 . . ?
H01O C01K H01P 109.5 . . ?
C021 C02K H02L 109.5 . . ?
C021 C02K H02M 109.5 . . ?
H02L C02K H02M 109.5 . . ?
C021 C02K H02N 109.5 . . ?
H02L C02K H02N 109.5 . . ?
H02M C02K H02N 109.5 . . ?
C030 C01M H01Q 109.5 . . ?
C030 C01M H01R 109.5 . . ?
H01Q C01M H01R 109.5 . . ?
C030 C01M H01S 109.5 . . ?
H01Q C01M H01S 109.5 . . ?
H01R C01M H01S 109.5 . . ?
C02Z C02M Al4 114.6(10) . . ?
C02Z C02M H02O 108.6 . . ?
Al4 C02M H02O 108.6 . . ?
C02Z C02M H02P 108.6 . . ?
Al4 C02M H02P 108.6 . . ?
H02O C02M H02P 107.6 . . ?
C01H C01N N00M 120.5(11) . . ?
C01H C01N H01T 119.7 . . ?
N00M C01N H01T 119.7 . . ?
C02U C02N C01T 119.9(12) . . ?
C02U C02N H02Q 120.0 . . ?
C01T C02N H02Q 120.0 . . ?
C01J C00O N00D 119.3(7) . . ?
C01J C00O C00Z 117.7(7) . . ?
N00D C00O C00Z 123.0(6) . . ?
C034 C02O H02R 109.5 . . ?
C034 C02O H02S 109.5 . . ?
H02R C02O H02S 109.5 . . ?
C034 C02O H02T 109.5 . . ?
H02R C02O H02T 109.5 . . ?
H02S C02O H02T 109.5 . . ?
C01H C00Q C01E 119.2(9) . . ?
C01H C00Q H00Q 120.4 . . ?
C01E C00Q H00Q 120.4 . . ?
C031 C02Q Al3 110.5(7) . . ?
C031 C02Q H02U 109.5 . . ?
Al3 C02Q H02U 109.5 . . ?
C031 C02Q H02V 109.5 . . ?
Al3 C02Q H02V 109.5 . . ?
H02U C02Q H02V 108.1 . . ?
N6 C00S N5 111.0(5) . . ?
N6 C00S N4 125.0(5) . . ?
N5 C00S N4 124.0(5) . . ?
N6 C00S Y2 56.7(3) . . ?
N5 C00S Y2 54.4(3) . . ?
N4 C00S Y2 174.7(4) . . ?
C010 C00T C01U 119.1(9) . . ?
C010 C00T C01W 118.6(8) . . ?
C01U C00T C01W 122.3(6) . . ?
N00K C01T C02N 120.0(12) . . ?
N00K C01T H01U 120.0 . . ?
C02N C01T H01U 120.0 . . ?
C00T C01U N6 118.5(6) . . ?
C00T C01U C02H 120.6(6) . . ?
N6 C01U C02H 120.4(7) . . ?
C02N C02U C02Y 122.0(11) . . ?
C02N C02U H02W 119.0 . . ?
C02Y C02U H02W 119.0 . . ?
C01X C00V N00D 119.8(7) . . ?
C01X C00V C00W 117.8(7) . . ?
N00D C00V C00W 122.5(6) . . ?
C00Z C01V H01V 109.5 . . ?
C00Z C01V H01W 109.5 . . ?
H01V C01V H01W 109.5 . . ?
C00Z C01V H01X 109.5 . . ?
H01V C01V H01X 109.5 . . ?
H01W C01V H01X 109.5 . . ?
C01K C00W C032 110.7(8) . . ?
C01K C00W C00V 110.1(7) . . ?
C032 C00W C00V 110.9(8) . . ?
C01K C00W H00W 108.4 . . ?
C032 C00W H00W 108.4 . . ?
C00V C00W H00W 108.4 . . ?
C00T C01W C038 113.1(9) . . ?
C00T C01W C02G 111.2(9) . . ?
C038 C01W C02G 108.6(10) . . ?
C00T C01W H01Y 107.9 . . ?
C038 C01W H01Y 107.9 . . ?
C02G C01W H01Y 107.9 . . ?
C01Z C01X C00V 121.3(8) . . ?
C01Z C01X H01Z 119.3 . . ?
C00V C01X H01Z 119.3 . . ?
C012 C01Y H01$ 109.5 . . ?
C012 C01Y H01: 109.5 . . ?
H01$ C01Y H01: 109.5 . . ?
C012 C01Y H01 109.5 . . ?
H01$ C01Y H01 109.5 . . ?
H01: C01Y H01 109.5 . . ?
C02U C02Y C02F 117.4(13) . . ?
C02U C02Y H02Y 121.3 . . ?
C02F C02Y H02Y 121.3 . . ?
C00O C00Z C017 110.7(7) . . ?
C00O C00Z C01V 111.4(8) . . ?
C017 C00Z C01V 108.1(7) . . ?
C00O C00Z H00Z 108.8 . . ?
C017 C00Z H00Z 108.8 . . ?
C01V C00Z H00Z 108.8 . . ?
C01J C01Z C01X 119.3(7) . . ?
C01J C01Z H0AA 120.3 . . ?
C01X C01Z H0AA 120.3 . . ?
C02M C02Z H02$ 109.5 . . ?
C02M C02Z H02: 109.5 . . ?
H02$ C02Z H02: 109.5 . . ?
C02M C02Z H02 109.5 . . ?
H02$ C02Z H02 109.5 . . ?
H02: C02Z H02 109.5 . . ?
C15 N1 C40 120.1(5) . . ?
C15 N1 C47 121.9(5) . . ?
C40 N1 C47 116.6(5) . . ?
C15 N2 C28 130.7(5) . . ?
C15 N2 Y1 95.1(4) . . ?
C28 N2 Y1 134.0(4) . . ?
C15 N3 C16 126.3(5) . . ?
C15 N3 Y1 97.5(3) . . ?
C16 N3 Y1 130.5(4) . . ?
C00S N4 N00J 120.7(5) . . ?
C00S N4 C01C 122.0(5) . . ?
N00J N4 C01C 115.6(5) . . ?
C00S N5 N00D 127.0(5) . . ?
C00S N5 Y2 97.2(3) . . ?
N00D N5 Y2 130.0(4) . . ?
C00S N6 C01U 130.7(6) . . ?
C00S N6 Y2 94.7(4) . . ?
C01U N6 Y2 134.4(4) . . ?
C00O N00D C00V 118.3(6) . . ?
C00O N00D N5 120.2(6) . . ?
C00V N00D N5 121.2(6) . . ?
N4 N00J C00C 116.4(5) . . ?
N4 N00J H00J 112.0 . . ?
C00C N00J H00J 111.9 . . ?
C01T N00K C02F 118.0(9) . . ?
C01T N00K C01C 122.5(9) . . ?
C02F N00K C01C 119.4(8) . . ?
C01N N00M C00C 120.1(9) . . ?
C01N N00M H00M 119.9 . . ?
C00C N00M H00M 119.9 . . ?
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
Y2 N5 2.310(5) . ?
Y2 N6 2.366(6) . ?
Y2 C035 2.468(9) . ?
Y2 C03A 2.691(9) . ?
Y2 Al3 2.792(3) . ?
Y2 C00S 2.819(6) . ?
Y2 Al4 3.053(3) . ?
Y2 H03L 2.24(6) . ?
Y1 N3 2.306(5) . ?
Y1 N2 2.358(5) . ?
Y1 C2 2.475(9) . ?
Y1 C1 2.689(9) . ?
Y1 C15 2.820(6) . ?
Y1 H2B 2.27(6) . ?
Al3 C012 1.945(10) . ?
Al3 C011 2.029(9) . ?
Al3 C02Q 2.063(9) . ?
Al3 C03A 2.076(9) . ?
Al2 C10 1.955(9) . ?
Al2 C13 2.019(9) . ?
Al2 C1 2.071(10) . ?
Al2 C12 2.083(9) . ?
Al1 C6 1.977(12) . ?
Al1 C8 2.023(11) . ?
Al1 C2 2.047(10) . ?
Al1 C3 2.108(8) . ?
Al4 C034 1.972(11) . ?
Al4 C02M 2.030(11) . ?
Al4 C035 2.046(10) . ?
Al4 C030 2.096(9) . ?
C1 C2 1.533(13) . ?
C1 H1A 0.980(3) . ?
C1 H1B 0.980(3) . ?
C2 H2A 0.980(3) . ?
C2 H2B 0.980(3) . ?
C3 C4 1.524(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.539(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C010 C02B 1.372(16) . ?
C010 C00T 1.392(11) . ?
C010 H010 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C011 C028 1.515(15) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C012 C01Y 1.513(16) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3 1.349(8) . ?
C15 N2 1.352(7) . ?
C15 N1 1.383(8) . ?
C16 C21 1.409(9) . ?
C16 C17 1.417(10) . ?
C16 N3 1.437(8) . ?
C017 C00Z 1.545(13) . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C17 C18 1.403(10) . ?
C17 C25 1.533(10) . ?
C18 C19 1.359(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.520(11) . ?
C021 C02H 1.490(14) . ?
C021 C02K 1.523(13) . ?
C021 C026 1.535(13) . ?
C021 H021 1.0000 . ?
C22 C23 1.519(13) . ?
C22 C24 1.558(14) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.520(13) . ?
C25 C26 1.544(13) . ?
C25 H25 1.0000 . ?
C026 H02A 0.9800 . ?
C026 H02B 0.9800 . ?
C026 H02C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.417(11) . ?
C28 C33 1.429(11) . ?
C28 N2 1.429(8) . ?
C028 H02D 0.9800 . ?
C028 H02E 0.9800 . ?
C028 H02F 0.9800 . ?
C29 C30 1.378(11) . ?
C29 C37 1.514(13) . ?
C30 C31 1.367(16) . ?
C30 H30 0.9500 . ?
C030 C01M 1.511(12) . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C31 C32 1.380(17) . ?
C31 H31 0.9500 . ?
C031 C02Q 1.504(12) . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C32 C33 1.403(12) . ?
C32 H32 0.9500 . ?
C032 C00W 1.530(13) . ?
C032 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C33 C34 1.500(13) . ?
C34 C36 1.539(14) . ?
C34 C35 1.551(13) . ?
C34 H34 1.0000 . ?
C034 C02O 1.547(17) . ?
C034 H03I 0.9900 . ?
C034 H03J 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C035 C03A 1.539(13) . ?
C035 H03K 0.980(3) . ?
C035 H03L 0.980(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.523(16) . ?
C37 C39 1.533(13) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C038 C01W 1.524(16) . ?
C038 H138 0.9800 . ?
C038 H139 0.9800 . ?
C038 H03M 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N1 1.461(7) . ?
C40 C41 1.524(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.373(11) . ?
C41 C42 1.384(10) . ?
C42 C43 1.422(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.344(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N1 1.467(9) . ?
C47 C48 1.509(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.368(12) . ?
C48 C49 1.383(14) . ?
C49 C50 1.390(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.33(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(16) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C03A H03N 0.980(3) . ?
C03A H03O 0.980(3) . ?
C02B C01I 1.393(17) . ?
C02B H02G 0.9500 . ?
C00C C01E 1.383(11) . ?
C00C N00M 1.397(11) . ?
C00C N00J 1.511(10) . ?
C01C N4 1.484(9) . ?
C01C N00K 1.508(10) . ?
C01C H01H 0.9900 . ?
C01C H01I 0.9900 . ?
C01E C00Q 1.406(14) . ?
C01E H01J 0.9500 . ?
C02F C02Y 1.370(15) . ?
C02F N00K 1.389(14) . ?
C02F H02H 0.9500 . ?
C02G C01W 1.529(14) . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C01H C01N 1.348(17) . ?
C01H C00Q 1.366(17) . ?
C01H H01K 0.9500 . ?
C02H C01I 1.397(11) . ?
C02H C01U 1.443(11) . ?
C01I H01L 0.9500 . ?
C01J C01Z 1.361(14) . ?
C01J C00O 1.401(9) . ?
C01J H01M 0.9500 . ?
C01K C00W 1.526(13) . ?
C01K H01N 0.9800 . ?
C01K H01O 0.9800 . ?
C01K H01P 0.9800 . ?
C02K H02L 0.9800 . ?
C02K H02M 0.9800 . ?
C02K H02N 0.9800 . ?
C01M H01Q 0.9800 . ?
C01M H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C02M C02Z 1.528(3) . ?
C02M H02O 0.9900 . ?
C02M H02P 0.9900 . ?
C01N N00M 1.386(12) . ?
C01N H01T 0.9500 . ?
C02N C02U 1.35(2) . ?
C02N C01T 1.394(17) . ?
C02N H02Q 0.9500 . ?
C00O N00D 1.409(9) . ?
C00O C00Z 1.506(11) . ?
C02O H02R 0.9800 . ?
C02O H02S 0.9800 . ?
C02O H02T 0.9800 . ?
C00Q H00Q 0.9500 . ?
C02Q H02U 0.9900 . ?
C02Q H02V 0.9900 . ?
C00S N6 1.353(8) . ?
C00S N5 1.354(8) . ?
C00S N4 1.369(8) . ?
C00T C01U 1.399(11) . ?
C00T C01W 1.503(13) . ?
C01T N00K 1.350(13) . ?
C01T H01U 0.9500 . ?
C01U N6 1.439(8) . ?
C02U C02Y 1.35(2) . ?
C02U H02W 0.9500 . ?
C00V C01X 1.390(10) . ?
C00V N00D 1.419(9) . ?
C00V C00W 1.537(10) . ?
C01V C00Z 1.551(13) . ?
C01V H01V 0.9800 . ?
C01V H01W 0.9800 . ?
C01V H01X 0.9800 . ?
C00W H00W 1.0000 . ?
C01W H01Y 1.0000 . ?
C01X C01Z 1.378(13) . ?
C01X H01Z 0.9500 . ?
C01Y H01$ 0.9800 . ?
C01Y H01: 0.9800 . ?
C01Y H01 0.9800 . ?
C02Y H02Y 0.9500 . ?
C00Z H00Z 1.0000 . ?
C01Z H0AA 0.9500 . ?
C02Z H02$ 0.9800 . ?
C02Z H02: 0.9800 . ?
C02Z H02 0.9800 . ?
N4 N00J 1.462(8) . ?
N5 N00D 1.432(7) . ?
N00J H00J 0.8801 . ?
N00M H00M 0.8800 . ?
