# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_a20504c
_database_code_depnum_ccdc_archive 'CCDC 2189939'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H118 Al2 N6 Y2'
_chemical_formula_sum            'C86 H118 Al2 N6 Y2'
_chemical_formula_weight         1467.64
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.575(5)
_cell_length_b                   18.655(7)
_cell_length_c                   19.146(8)
_cell_angle_alpha                117.778(5)
_cell_angle_beta                 93.671(6)
_cell_angle_gamma                98.197(6)
_cell_volume                     4199(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.802
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6809
_reflns_number_total             14597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      0.863
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_smtbx_masks_special_details     ?
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 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a61104a
_database_code_depnum_ccdc_archive 'CCDC 2189945'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H57 Al N3 O Y'
_chemical_formula_sum            'C42 H57 Al N3 O Y'
_chemical_formula_weight         735.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.057(6)
_cell_length_b                   11.675(2)
_cell_length_c                   20.542(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.661(2)
_cell_angle_gamma                90
_cell_volume                     8289(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4422
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23273
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.380
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5583
_reflns_number_total             9016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9016
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      0.988
_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)+(0.1019P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H) groups, All C(H,H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C40-H40B = C40-H40A = C40-H40C
 0.96 with sigma of 0.01
 H40B-H40A = H40A-H40C = H40C-H40B
 1.57 with sigma of 0.02
 C41-H41A = C41-H41B = C41-H41C
 0.96 with sigma of 0.01
 H41A-H41B = H41B-H41C = H41C-H41A
 1.57 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
3.d Fitted hexagon refined as free rotating group:
 C34(C35,C36,C37,C38,C39)
3.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.54384(2) 0.60693(3) 0.79949(2) 0.04114(14) Uani 1 1 d . . . . .
Al1 Al 0.47204(3) 0.50060(11) 0.85048(5) 0.0538(3) Uani 1 1 d . . . . .
O1 O 0.48128(7) 0.6202(2) 0.80167(12) 0.0520(7) Uani 1 1 d . . . . .
N1 N 0.61153(8) 0.6070(2) 0.84623(16) 0.0473(7) Uani 1 1 d . . . . .
N2 N 0.57672(8) 0.7659(2) 0.84360(14) 0.0409(7) Uani 1 1 d . . . . .
N3 N 0.64195(8) 0.7704(3) 0.90477(15) 0.0507(8) Uani 1 1 d . . . . .
C1 C 0.61095(9) 0.7165(3) 0.86592(17) 0.0438(8) Uani 1 1 d . . . . .
C2 C 0.64570(11) 0.5468(4) 0.8365(2) 0.0565(10) Uani 1 1 d . . . . .
C3 C 0.65502(13) 0.4427(4) 0.8713(3) 0.0725(14) Uani 1 1 d . . . . .
C4 C 0.68734(18) 0.3811(5) 0.8577(4) 0.107(2) Uani 1 1 d . . . . .
H4 H 0.694041 0.312443 0.879591 0.128 Uiso 1 1 calc R . . . .
C5 C 0.7088(2) 0.4200(7) 0.8133(4) 0.128(3) Uani 1 1 d . . . . .
H5 H 0.730010 0.377489 0.805359 0.153 Uiso 1 1 calc R . . . .
C6 C 0.69990(17) 0.5224(6) 0.7794(3) 0.106(2) Uani 1 1 d . . . . .
H6 H 0.715269 0.548405 0.749697 0.127 Uiso 1 1 calc R . . . .
C7 C 0.66786(12) 0.5858(4) 0.7901(2) 0.0704(13) Uani 1 1 d . . . . .
C8 C 0.63254(15) 0.3951(4) 0.9211(3) 0.0845(16) Uani 1 1 d . . . . .
H8 H 0.611549 0.448635 0.925275 0.101 Uiso 1 1 calc R . . . .
C9 C 0.65766(19) 0.3826(5) 0.9886(3) 0.114(2) Uani 1 1 d . . . . .
H9A H 0.678729 0.331451 0.985402 0.171 Uiso 1 1 calc GR . . . .
H9B H 0.642434 0.352137 1.019247 0.171 Uiso 1 1 calc GR . . . .
H9C H 0.667712 0.456138 1.003652 0.171 Uiso 1 1 calc GR . . . .
C10 C 0.61474(18) 0.2793(5) 0.9009(4) 0.131(3) Uani 1 1 d . . . . .
H10A H 0.598943 0.285321 0.858109 0.197 Uiso 1 1 calc GR . . . .
H10B H 0.599088 0.255088 0.932506 0.197 Uiso 1 1 calc GR . . . .
H10C H 0.634925 0.224339 0.899369 0.197 Uiso 1 1 calc GR . . . .
C11 C 0.65700(13) 0.6902(5) 0.7471(2) 0.0753(13) Uani 1 1 d . . . . .
H11 H 0.645314 0.745818 0.773549 0.090 Uiso 1 1 calc R . . . .
C12 C 0.69105(18) 0.7498(6) 0.7233(3) 0.124(2) Uani 1 1 d . . . . .
H12A H 0.699061 0.705609 0.688585 0.186 Uiso 1 1 calc GR . . . .
H12B H 0.712204 0.756508 0.759418 0.186 Uiso 1 1 calc GR . . . .
H12C H 0.683232 0.824763 0.707039 0.186 Uiso 1 1 calc GR . . . .
C13 C 0.62670(16) 0.6586(6) 0.6892(3) 0.1043(18) Uani 1 1 d . . . . .
H13A H 0.637229 0.604063 0.662039 0.157 Uiso 1 1 calc GR . . . .
H13B H 0.618675 0.725961 0.663770 0.157 Uiso 1 1 calc GR . . . .
H13C H 0.604835 0.625508 0.704774 0.157 Uiso 1 1 calc GR . . . .
C14 C 0.56416(11) 0.8783(3) 0.8589(2) 0.0495(9) Uani 1 1 d . . . . .
C15 C 0.55144(12) 0.9012(3) 0.9184(2) 0.0568(10) Uani 1 1 d . . . . .
C16 C 0.53759(14) 1.0091(4) 0.9284(3) 0.0769(14) Uani 1 1 d . . . . .
H16 H 0.529744 1.025952 0.968375 0.092 Uiso 1 1 calc R . . . .
C17 C 0.53514(16) 1.0911(4) 0.8813(4) 0.0914(18) Uani 1 1 d . . . . .
H17 H 0.524703 1.162246 0.888648 0.110 Uiso 1 1 calc R . . . .
C18 C 0.54767(15) 1.0707(4) 0.8238(3) 0.0808(15) Uani 1 1 d . . . . .
H18 H 0.546076 1.128479 0.792262 0.097 Uiso 1 1 calc R . . . .
C19 C 0.56324(12) 0.9628(4) 0.8105(2) 0.0589(11) Uani 1 1 d . . . . .
C20 C 0.55157(13) 0.8106(4) 0.9715(2) 0.0651(11) Uani 1 1 d . . . . .
H20 H 0.570019 0.751229 0.963608 0.078 Uiso 1 1 calc R . . . .
C21 C 0.56387(16) 0.8531(5) 1.0426(3) 0.0971(17) Uani 1 1 d . . . . .
H21A H 0.588185 0.892482 1.046319 0.146 Uiso 1 1 calc GR . . . .
H21B H 0.566532 0.788931 1.072261 0.146 Uiso 1 1 calc GR . . . .
H21C H 0.544597 0.904499 1.053831 0.146 Uiso 1 1 calc GR . . . .
C22 C 0.51187(14) 0.7549(4) 0.9636(2) 0.0793(14) Uani 1 1 d . . . . .
H22A H 0.492786 0.812018 0.968198 0.119 Uiso 1 1 calc GR . . . .
H22B H 0.511881 0.697305 0.996929 0.119 Uiso 1 1 calc GR . . . .
H22C H 0.505861 0.720341 0.920706 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.57948(13) 0.9413(4) 0.7467(2) 0.0657(11) Uani 1 1 d . . . . .
H23 H 0.595623 0.872392 0.753678 0.079 Uiso 1 1 calc R . . . .
C24 C 0.6048(2) 1.0376(6) 0.7308(3) 0.130(3) Uani 1 1 d . . . . .
H24A H 0.615411 1.018572 0.692020 0.194 Uiso 1 1 calc GR . . . .
H24B H 0.625443 1.049379 0.767230 0.194 Uiso 1 1 calc GR . . . .
H24C H 0.589697 1.106321 0.722933 0.194 Uiso 1 1 calc GR . . . .
C25 C 0.54819(18) 0.9189(5) 0.6878(3) 0.107(2) Uani 1 1 d . . . . .
H25A H 0.534024 0.988243 0.675796 0.160 Uiso 1 1 calc GR . . . .
H25B H 0.530881 0.861096 0.698849 0.160 Uiso 1 1 calc GR . . . .
H25C H 0.559815 0.893139 0.651253 0.160 Uiso 1 1 calc GR . . . .
C26 C 0.67157(11) 0.7024(4) 0.9476(2) 0.0604(11) Uani 1 1 d . . . . .
H26A H 0.696438 0.716134 0.934222 0.072 Uiso 1 1 calc R . . . .
H26B H 0.665547 0.621779 0.940451 0.072 Uiso 1 1 calc R . . . .
C27 C 0.67513(12) 0.7274(4) 1.0198(2) 0.0668(12) Uani 1 1 d . . . . .
C28 C 0.64847(16) 0.6836(6) 1.0549(3) 0.0978(18) Uani 1 1 d . . . . .
H28 H 0.627728 0.641293 1.033063 0.117 Uiso 1 1 calc R . . . .
C29 C 0.6520(3) 0.7017(8) 1.1234(4) 0.140(3) Uani 1 1 d . . . . .
H29 H 0.633929 0.671537 1.147114 0.168 Uiso 1 1 calc R . . . .
C30 C 0.6818(4) 0.7632(10) 1.1534(4) 0.174(5) Uani 1 1 d . . . . .
H30 H 0.683817 0.776651 1.198422 0.209 Uiso 1 1 calc R . . . .
C31 C 0.7094(3) 0.8072(7) 1.1218(4) 0.142(3) Uani 1 1 d . . . . .
H31 H 0.729927 0.848963 1.144783 0.170 Uiso 1 1 calc R . . . .
C32 C 0.70634(16) 0.7884(5) 1.0529(3) 0.0918(17) Uani 1 1 d . . . . .
H32 H 0.725127 0.816738 1.030166 0.110 Uiso 1 1 calc R . . . .
C33 C 0.64472(15) 0.8935(4) 0.9137(3) 0.096(2) Uani 1 1 d . . . . .
H33A H 0.626724 0.928631 0.878278 0.115 Uiso 1 1 calc R . . . .
H33B H 0.635741 0.911770 0.954651 0.115 Uiso 1 1 calc R . . . .
C34 C 0.68151(10) 0.9477(3) 0.9155(2) 0.0937(19) Uani 1 1 d . . . . .
C35 C 0.70193(17) 0.9207(5) 0.8651(2) 0.203(5) Uani 1 1 d G . . . .
H35 H 0.692321 0.866001 0.833718 0.243 Uiso 1 1 calc R . . . .
C36 C 0.73672(17) 0.9756(7) 0.8616(3) 0.293(10) Uani 1 1 d G . . . .
H36 H 0.750389 0.957563 0.827918 0.351 Uiso 1 1 calc R . . . .
C37 C 0.75109(12) 1.0574(5) 0.9086(4) 0.228(7) Uani 1 1 d G . . . .
H37 H 0.774368 1.094118 0.906227 0.274 Uiso 1 1 calc R . . . .
C38 C 0.73067(15) 1.0844(4) 0.9589(3) 0.197(6) Uani 1 1 d G . . . .
H38 H 0.740279 1.139113 0.990338 0.237 Uiso 1 1 calc R . . . .
C39 C 0.69588(13) 1.0295(4) 0.9624(2) 0.129(3) Uani 1 1 d G . . . .
H39 H 0.682211 1.047552 0.996139 0.154 Uiso 1 1 calc R . . . .
C40 C 0.52698(13) 0.4449(4) 0.8837(2) 0.0651(12) Uani 1 1 d D . . . .
C41 C 0.44325(19) 0.3976(5) 0.7808(3) 0.0959(19) Uani 1 1 d D . . . .
C42 C 0.44499(13) 0.5234(4) 0.92563(19) 0.0693(12) Uani 1 1 d . . . . .
H42A H 0.439132 0.603199 0.929386 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.461195 0.498166 0.965412 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.421399 0.479982 0.918876 0.104 Uiso 1 1 calc GR . . . .
H41A H 0.4487(12) 0.335(3) 0.8119(17) 0.104 Uiso 1 1 d DR . . . .
H41B H 0.4158(4) 0.407(5) 0.768(2) 0.15(3) Uiso 1 1 d D . . . .
H41C H 0.4547(14) 0.379(4) 0.7429(16) 0.15(3) Uiso 1 1 d D . . . .
H40A H 0.5199(11) 0.382(2) 0.9099(14) 0.072(13) Uiso 1 1 d D . . . .
H40B H 0.5409(11) 0.412(3) 0.8515(16) 0.107 Uiso 1 1 d DR . . . .
H40C H 0.5443(9) 0.492(3) 0.9137(14) 0.079(15) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.3889(8) 2_656 ?
Y1 Al1 3.1398(12) . ?
Y1 Al1 3.2812(12) 2_656 ?
Y1 O1 2.207(2) . ?
Y1 O1 2.122(3) 2_656 ?
Y1 N1 2.406(3) . ?
Y1 N2 2.290(3) . ?
Y1 C1 2.821(3) . ?
Y1 C40 2.695(5) . ?
Y1 C41 3.025(6) 2_656 ?
Al1 O1 1.780(3) . ?
Al1 C40 2.039(5) . ?
Al1 C41 2.008(5) . ?
Al1 C42 1.961(4) . ?
N1 C1 1.342(4) . ?
N1 C2 1.432(5) . ?
N2 C1 1.342(4) . ?
N2 C14 1.435(5) . ?
N3 C1 1.387(4) . ?
N3 C26 1.475(5) . ?
N3 C33 1.451(5) . ?
C2 C3 1.420(6) . ?
C2 C7 1.402(6) . ?
C3 C4 1.409(7) . ?
C3 C8 1.499(8) . ?
C4 C5 1.355(10) . ?
C5 C6 1.393(9) . ?
C6 C7 1.393(7) . ?
C7 C11 1.516(7) . ?
C8 C9 1.519(7) . ?
C8 C10 1.517(7) . ?
C11 C12 1.531(7) . ?
C11 C13 1.501(7) . ?
C14 C15 1.395(6) . ?
C14 C19 1.397(6) . ?
C15 C16 1.378(6) . ?
C15 C20 1.519(6) . ?
C16 C17 1.354(7) . ?
C17 C18 1.349(8) . ?
C18 C19 1.417(6) . ?
C19 C23 1.535(6) . ?
C20 C21 1.536(6) . ?
C20 C22 1.520(6) . ?
C23 C24 1.502(7) . ?
C23 C25 1.514(7) . ?
C26 C27 1.498(6) . ?
C27 C28 1.371(7) . ?
C27 C32 1.384(6) . ?
C28 C29 1.408(9) . ?
C29 C30 1.331(12) . ?
C30 C31 1.352(13) . ?
C31 C32 1.418(9) . ?
C33 C34 1.431(6) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?

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 Y1 56.14(2) 2_656 2_656 ?
Al1 Y1 Y1 60.20(2) . 2_656 ?
Al1 Y1 Al1 98.30(4) . 2_656 ?
O1 Y1 Y1 39.37(6) 2_656 2_656 ?
O1 Y1 Y1 37.60(7) . 2_656 ?
O1 Y1 Al1 29.68(7) 2_656 2_656 ?
O1 Y1 Al1 97.56(7) 2_656 . ?
O1 Y1 Al1 33.48(7) . . ?
O1 Y1 Al1 91.89(7) . 2_656 ?
O1 Y1 O1 76.36(10) 2_656 . ?
O1 Y1 N1 127.60(10) 2_656 . ?
O1 Y1 N1 155.38(11) . . ?
O1 Y1 N2 115.25(10) 2_656 . ?
O1 Y1 N2 111.77(10) . . ?
O1 Y1 C1 128.01(10) 2_656 . ?
O1 Y1 C1 135.20(10) . . ?
O1 Y1 C40 73.18(12) . . ?
O1 Y1 C40 125.46(13) 2_656 . ?
O1 Y1 C41 66.47(13) 2_656 2_656 ?
O1 Y1 C41 107.94(15) . 2_656 ?
N1 Y1 Y1 166.90(8) . 2_656 ?
N1 Y1 Al1 131.24(8) . . ?
N1 Y1 Al1 112.04(8) . 2_656 ?
N1 Y1 C1 28.36(9) . . ?
N1 Y1 C40 92.98(12) . . ?
N1 Y1 C41 89.42(14) . 2_656 ?
N2 Y1 Y1 125.66(7) . 2_656 ?
N2 Y1 Al1 132.29(8) . 2_656 ?
N2 Y1 Al1 124.54(8) . . ?
N2 Y1 N1 56.28(10) . . ?
N2 Y1 C1 28.06(10) . . ?
N2 Y1 C40 117.73(13) . . ?
N2 Y1 C41 139.40(15) . 2_656 ?
C1 Y1 Y1 152.77(7) . 2_656 ?
C1 Y1 Al1 128.46(8) . 2_656 ?
C1 Y1 Al1 131.93(8) . . ?
C1 Y1 C41 116.18(15) . 2_656 ?
C40 Y1 Y1 96.35(10) . 2_656 ?
C40 Y1 Al1 108.42(12) . 2_656 ?
C40 Y1 Al1 40.00(10) . . ?
C40 Y1 C1 105.24(13) . . ?
C40 Y1 C41 81.46(16) . 2_656 ?
C41 Y1 Y1 82.91(12) 2_656 2_656 ?
C41 Y1 Al1 93.67(13) 2_656 . ?
C41 Y1 Al1 36.84(11) 2_656 2_656 ?
Y1 Al1 Y1 63.67(2) . 2_656 ?
O1 Al1 Y1 43.13(8) . . ?
O1 Al1 Y1 36.16(9) . 2_656 ?
O1 Al1 C40 100.83(16) . . ?
O1 Al1 C41 100.7(2) . . ?
O1 Al1 C42 119.64(18) . . ?
C40 Al1 Y1 58.17(13) . . ?
C40 Al1 Y1 115.90(14) . 2_656 ?
C41 Al1 Y1 64.62(19) . 2_656 ?
C41 Al1 Y1 109.53(18) . . ?
C41 Al1 C40 112.4(3) . . ?
C42 Al1 Y1 131.27(15) . 2_656 ?
C42 Al1 Y1 136.86(15) . . ?
C42 Al1 C40 109.54(19) . . ?
C42 Al1 C41 113.0(2) . . ?
Y1 O1 Y1 103.03(10) 2_656 . ?
Al1 O1 Y1 114.16(14) . 2_656 ?
Al1 O1 Y1 103.39(12) . . ?
C1 N1 Y1 93.3(2) . . ?
C1 N1 C2 124.4(3) . . ?
C2 N1 Y1 137.4(2) . . ?
C1 N2 Y1 98.5(2) . . ?
C1 N2 C14 127.5(3) . . ?
C14 N2 Y1 132.4(2) . . ?
C1 N3 C26 120.3(3) . . ?
C1 N3 C33 123.5(3) . . ?
C33 N3 C26 115.6(3) . . ?
N1 C1 Y1 58.38(17) . . ?
N1 C1 N3 123.8(3) . . ?
N2 C1 Y1 53.42(17) . . ?
N2 C1 N1 111.4(3) . . ?
N2 C1 N3 124.8(3) . . ?
N3 C1 Y1 173.6(3) . . ?
C3 C2 N1 118.4(4) . . ?
C7 C2 N1 120.5(4) . . ?
C7 C2 C3 120.9(4) . . ?
C2 C3 C8 123.9(4) . . ?
C4 C3 C2 117.5(6) . . ?
C4 C3 C8 118.6(5) . . ?
C5 C4 C3 121.3(6) . . ?
C4 C5 C6 121.4(6) . . ?
C5 C6 C7 119.8(6) . . ?
C2 C7 C11 122.9(4) . . ?
C6 C7 C2 119.2(5) . . ?
C6 C7 C11 117.7(5) . . ?
C3 C8 C9 111.6(5) . . ?
C3 C8 C10 112.5(6) . . ?
C10 C8 C9 108.2(5) . . ?
C7 C11 C12 114.8(5) . . ?
C13 C11 C7 109.8(4) . . ?
C13 C11 C12 110.2(5) . . ?
C15 C14 N2 121.5(3) . . ?
C15 C14 C19 120.9(4) . . ?
C19 C14 N2 117.5(4) . . ?
C14 C15 C20 122.1(4) . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 C20 119.2(4) . . ?
C17 C16 C15 121.4(5) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 121.2(5) . . ?
C14 C19 C18 117.1(4) . . ?
C14 C19 C23 121.6(4) . . ?
C18 C19 C23 121.3(4) . . ?
C15 C20 C21 115.2(4) . . ?
C15 C20 C22 109.2(4) . . ?
C22 C20 C21 110.2(4) . . ?
C24 C23 C19 112.4(4) . . ?
C24 C23 C25 109.3(5) . . ?
C25 C23 C19 112.9(4) . . ?
N3 C26 C27 114.8(3) . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 C32 119.1(5) . . ?
C32 C27 C26 120.9(5) . . ?
C27 C28 C29 121.1(6) . . ?
C30 C29 C28 118.2(9) . . ?
C29 C30 C31 123.6(9) . . ?
C30 C31 C32 118.6(8) . . ?
C27 C32 C31 119.4(7) . . ?
C34 C33 N3 118.8(5) . . ?
C35 C34 C33 117.1(4) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C33 122.8(4) . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C34 120.0 . . ?
Al1 C40 Y1 81.83(14) . . ?
Al1 C41 Y1 78.53(18) . 2_656 ?

_smtbx_masks_special_details     ?
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 0.153 0.392 0.591 87.6 3.5 ?
2 0.153 0.608 0.091 87.6 3.5 ?
3 0.347 0.108 0.409 87.6 4.2 ?
4 0.347 0.892 0.909 87.6 4.2 ?
5 0.653 0.108 0.091 87.6 3.5 ?
6 0.653 0.892 0.591 87.6 3.5 ?
7 0.847 0.392 0.909 87.6 4.2 ?
8 0.847 0.608 0.409 87.6 4.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_51119c
_database_code_depnum_ccdc_archive 'CCDC 2189942'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C87 H118 Al2 N6 O Y2'
_chemical_formula_sum            'C87 H118 Al2 N6 O Y2'
_chemical_formula_weight         1495.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.077(4)
_cell_length_b                   13.4246(13)
_cell_length_c                   29.287(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.806(2)
_cell_angle_gamma                90
_cell_volume                     17291(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6352
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54916
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8335
_reflns_number_total             15258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         15258
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 C1-H1A = C1-H1B = C1-H1C
 0.96 with sigma of 0.02
 H1A-H1B = H1B-H1C = H1C-H1A
 1.57 with sigma of 0.02
 C4-H4A = C4-H4B = C4-H4C
 0.96 with sigma of 0.02
 H4A-H4B = H4B-H4C = H4C-H4A
 1.57 with sigma of 0.02
 C7-H7A = C7-H7B = C7-H7C
 0.96 with sigma of 0.02
 H7A-H7B = H7B-H7C = H7C-H7A
 1.57 with sigma of 0.02
 O1-H4A \\sim O1-H4B \\sim O1-H4C
 with sigma of 0.02
 O1-H7A \\sim O1-H7B \\sim O1-H7C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C43(H43), C46(H46), C70(H70), C73(H73), C82(H82), C85(H85)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B), C50(H50A,H50B), C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C39(H39), C40(H40),
  C41(H41), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68), C78(H78),
  C79(H79), C80(H80)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C)
4.e :
 C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.14252(2) 0.16925(4) 0.25940(2) 0.04532(17) Uani 1 1 d . . . . .
Y2 Y 0.10685(2) 0.27021(4) 0.16662(2) 0.04740(17) Uani 1 1 d . . . . .
Al1 Al 0.07719(4) 0.31343(14) 0.26175(6) 0.0587(5) Uani 1 1 d . . . . .
Al2 Al 0.14678(4) 0.40576(12) 0.25073(6) 0.0572(5) Uani 1 1 d . . . . .
O1 O 0.11570(8) 0.3160(3) 0.24300(13) 0.0557(10) Uani 1 1 d D . . . .
N1 N 0.15251(8) 0.0906(3) 0.32958(13) 0.0397(10) Uani 1 1 d . . . . .
N2 N 0.17828(8) 0.0397(3) 0.27151(13) 0.0366(9) Uani 1 1 d . . . . .
N3 N 0.19051(9) -0.0343(3) 0.34594(13) 0.0460(11) Uani 1 1 d . . . . .
N4 N 0.08911(9) 0.2038(3) 0.09459(13) 0.0402(10) Uani 1 1 d . . . . .
N5 N 0.09411(8) 0.3691(3) 0.10276(13) 0.0375(9) Uani 1 1 d . . . . .
N6 N 0.06526(9) 0.3122(3) 0.03600(14) 0.0442(10) Uani 1 1 d . . . . .
C1 C 0.10162(12) 0.0989(4) 0.2060(2) 0.0544(14) Uani 1 1 d D . . . .
C2 C 0.15810(13) 0.2024(5) 0.1789(2) 0.0536(16) Uani 1 1 d . . . . .
C3 C 0.1785(3) 0.1690(10) 0.1688(3) 0.145(4) Uani 1 1 d . . . . .
H3 H 0.196367 0.139897 0.159976 0.174 Uiso 1 1 calc R . . . .
C4 C 0.0535(2) 0.2999(5) 0.2028(2) 0.088(2) Uani 1 1 d D . . . .
C5 C 0.0633(2) 0.4327(6) 0.2923(2) 0.108(3) Uani 1 1 d . . . . .
H5A H 0.072929 0.436286 0.322679 0.162 Uiso 1 1 calc GR . . . .
H5B H 0.041648 0.429713 0.294068 0.162 Uiso 1 1 calc GR . . . .
H5C H 0.068504 0.490633 0.275326 0.162 Uiso 1 1 calc GR . . . .
C6 C 0.07392(18) 0.1965(5) 0.3020(2) 0.090(2) Uani 1 1 d . . . . .
H6A H 0.085787 0.142753 0.290913 0.135 Uiso 1 1 calc GR . . . .
H6B H 0.053023 0.176352 0.302035 0.135 Uiso 1 1 calc GR . . . .
H6C H 0.081352 0.213502 0.332532 0.135 Uiso 1 1 calc GR . . . .
C7 C 0.17998(16) 0.3174(4) 0.2808(2) 0.0727(18) Uani 1 1 d D . . . .
C8 C 0.14158(19) 0.5198(5) 0.2914(2) 0.098(2) Uani 1 1 d . . . . .
H8A H 0.125776 0.562317 0.278400 0.146 Uiso 1 1 calc GR . . . .
H8B H 0.160275 0.556490 0.295046 0.146 Uiso 1 1 calc GR . . . .
H8C H 0.136142 0.496296 0.320753 0.146 Uiso 1 1 calc GR . . . .
C9 C 0.15540(14) 0.4480(4) 0.1879(2) 0.0716(18) Uani 1 1 d . . . . .
H9A H 0.175509 0.427038 0.181463 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.154023 0.519205 0.185593 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.140850 0.418133 0.166180 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.17454(10) 0.0289(3) 0.31613(16) 0.0368(11) Uani 1 1 d . . . . .
C11 C 0.19214(12) -0.0158(5) 0.39576(18) 0.0585(15) Uani 1 1 d . . . . .
H11A H 0.190841 -0.079140 0.411406 0.070 Uiso 1 1 calc R . . . .
H11B H 0.174590 0.023461 0.402910 0.070 Uiso 1 1 calc R . . . .
C12 C 0.22036(14) 0.0372(5) 0.4143(2) 0.0646(17) Uani 1 1 d . . . . .
C13 C 0.23499(19) 0.0083(7) 0.4550(3) 0.121(3) Uani 1 1 d . . . . .
H13 H 0.228668 -0.048312 0.470046 0.145 Uiso 1 1 calc R . . . .
C14 C 0.2599(3) 0.0656(9) 0.4741(4) 0.173(5) Uani 1 1 d . . . . .
H14 H 0.268767 0.049291 0.502844 0.208 Uiso 1 1 calc R . . . .
C15 C 0.2706(2) 0.1411(10) 0.4516(4) 0.151(4) Uani 1 1 d . . . . .
H15 H 0.287992 0.174031 0.463361 0.181 Uiso 1 1 calc R . . . .
C16 C 0.2566(2) 0.1712(8) 0.4117(3) 0.124(3) Uani 1 1 d . . . . .
H16 H 0.263497 0.227394 0.396951 0.149 Uiso 1 1 calc R . . . .
C17 C 0.23201(17) 0.1182(6) 0.3928(2) 0.088(2) Uani 1 1 d . . . . .
H17 H 0.223048 0.138041 0.364664 0.105 Uiso 1 1 calc R . . . .
C18 C 0.21423(13) -0.1032(4) 0.33060(19) 0.0584(15) Uani 1 1 d . . . . .
H18A H 0.208114 -0.126407 0.299991 0.070 Uiso 1 1 calc R . . . .
H18B H 0.233078 -0.066518 0.328930 0.070 Uiso 1 1 calc R . . . .
C19 C 0.21998(13) -0.1912(4) 0.36081(19) 0.0543(14) Uani 1 1 d . . . . .
C20 C 0.24716(16) -0.2036(5) 0.3849(3) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.261888 -0.154383 0.383147 0.105 Uiso 1 1 calc R . . . .
C21 C 0.2538(2) -0.2864(7) 0.4119(3) 0.126(2) Uani 1 1 d . . . . .
H21 H 0.272253 -0.291229 0.429171 0.152 Uiso 1 1 calc R . . . .
C22 C 0.2333(2) -0.3591(7) 0.4127(3) 0.126(2) Uani 1 1 d . . . . .
H22 H 0.238113 -0.416290 0.429562 0.152 Uiso 1 1 calc R . . . .
C23 C 0.20482(19) -0.3525(6) 0.3892(3) 0.096(2) Uani 1 1 d . . . . .
H23 H 0.190510 -0.402968 0.391086 0.115 Uiso 1 1 calc R . . . .
C24 C 0.19847(16) -0.2675(5) 0.3628(2) 0.0755(19) Uani 1 1 d . . . . .
H24 H 0.179778 -0.261493 0.346331 0.091 Uiso 1 1 calc R . . . .
C25 C 0.13311(11) 0.0766(4) 0.36592(17) 0.0471(13) Uani 1 1 d . . . . .
C26 C 0.13175(13) 0.1519(5) 0.39919(19) 0.0582(16) Uani 1 1 d . . . . .
C27 C 0.10928(17) 0.1447(6) 0.4310(2) 0.080(2) Uani 1 1 d . . . . .
H27 H 0.108491 0.193292 0.453564 0.096 Uiso 1 1 calc R . . . .
C28 C 0.08868(17) 0.0691(7) 0.4299(3) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.073374 0.068200 0.450281 0.106 Uiso 1 1 calc R . . . .
C29 C 0.09076(14) -0.0050(6) 0.3987(3) 0.085(2) Uani 1 1 d . . . . .
H29 H 0.077045 -0.057611 0.398670 0.102 Uiso 1 1 calc R . . . .
C30 C 0.11291(12) -0.0046(5) 0.3664(2) 0.0617(16) Uani 1 1 d . . . . .
C31 C 0.15425(15) 0.2383(5) 0.4027(2) 0.0686(17) Uani 1 1 d . . . . .
H31 H 0.169369 0.226250 0.380274 0.082 Uiso 1 1 calc R . . . .
C32 C 0.17141(19) 0.2443(6) 0.4501(3) 0.109(3) Uani 1 1 d . . . . .
H32A H 0.157159 0.254724 0.472998 0.164 Uiso 1 1 calc GR . . . .
H32B H 0.185556 0.298708 0.450529 0.164 Uiso 1 1 calc GR . . . .
H32C H 0.182234 0.183184 0.456215 0.164 Uiso 1 1 calc GR . . . .
C33 C 0.1389(2) 0.3380(5) 0.3905(3) 0.109(3) Uani 1 1 d . . . . .
H33A H 0.124471 0.329119 0.364828 0.164 Uiso 1 1 calc GR . . . .
H33B H 0.153996 0.385604 0.382912 0.164 Uiso 1 1 calc GR . . . .
H33C H 0.128567 0.361789 0.416259 0.164 Uiso 1 1 calc GR . . . .
C34 C 0.11412(14) -0.0913(5) 0.3346(2) 0.0759(19) Uani 1 1 d . . . . .
H34 H 0.131118 -0.080219 0.315244 0.091 Uiso 1 1 calc R . . . .
C35 C 0.08566(18) -0.1034(6) 0.3034(3) 0.111(3) Uani 1 1 d . . . . .
H35A H 0.068268 -0.106636 0.321377 0.167 Uiso 1 1 calc GR . . . .
H35B H 0.087005 -0.163723 0.285982 0.167 Uiso 1 1 calc GR . . . .
H35C H 0.083626 -0.047629 0.282888 0.167 Uiso 1 1 calc GR . . . .
C36 C 0.12042(16) -0.1907(6) 0.3613(3) 0.101(2) Uani 1 1 d . . . . .
H36A H 0.138033 -0.182878 0.382106 0.151 Uiso 1 1 calc GR . . . .
H36B H 0.123938 -0.243260 0.340063 0.151 Uiso 1 1 calc GR . . . .
H36C H 0.103165 -0.207111 0.378208 0.151 Uiso 1 1 calc GR . . . .
C37 C 0.19868(12) -0.0064(4) 0.24156(16) 0.0422(12) Uani 1 1 d . . . . .
C38 C 0.18693(12) -0.0819(4) 0.21187(18) 0.0483(13) Uani 1 1 d . . . . .
C39 C 0.20490(16) -0.1173(5) 0.1776(2) 0.0657(17) Uani 1 1 d . . . . .
H39 H 0.197505 -0.168143 0.158399 0.079 Uiso 1 1 calc R . . . .
C40 C 0.23301(17) -0.0786(5) 0.1719(2) 0.083(2) Uani 1 1 d . . . . .
H40 H 0.244437 -0.101444 0.148479 0.100 Uiso 1 1 calc R . . . .
C41 C 0.24419(15) -0.0061(5) 0.2011(2) 0.0710(18) Uani 1 1 d . . . . .
H41 H 0.263547 0.019086 0.197506 0.085 Uiso 1 1 calc R . . . .
C42 C 0.22768(12) 0.0311(4) 0.23561(18) 0.0490(13) Uani 1 1 d . . . . .
C43 C 0.15572(14) -0.1275(4) 0.2160(2) 0.0607(16) Uani 1 1 d . . . . .
H43 H 0.144618 -0.083713 0.235805 0.073 Uiso 1 1 calc R . . . .
C44 C 0.15799(18) -0.2299(5) 0.2392(3) 0.112(3) Uani 1 1 d . . . . .
H44A H 0.170482 -0.273043 0.222289 0.168 Uiso 1 1 calc GR . . . .
H44B H 0.138034 -0.258180 0.240133 0.168 Uiso 1 1 calc GR . . . .
H44C H 0.166878 -0.222529 0.269886 0.168 Uiso 1 1 calc GR . . . .
C45 C 0.13645(16) -0.1368(6) 0.1702(2) 0.095(2) Uani 1 1 d . . . . .
H45A H 0.135635 -0.073400 0.154961 0.142 Uiso 1 1 calc GR . . . .
H45B H 0.116221 -0.157575 0.175971 0.142 Uiso 1 1 calc GR . . . .
H45C H 0.145506 -0.185111 0.151111 0.142 Uiso 1 1 calc GR . . . .
C46 C 0.24172(12) 0.1152(5) 0.2647(2) 0.0620(16) Uani 1 1 d . . . . .
H46 H 0.227272 0.133351 0.287390 0.074 Uiso 1 1 calc R . . . .
C47 C 0.24755(15) 0.2081(5) 0.2364(2) 0.079(2) Uani 1 1 d . . . . .
H47A H 0.262476 0.193251 0.214927 0.119 Uiso 1 1 calc GR . . . .
H47B H 0.254871 0.260888 0.256282 0.119 Uiso 1 1 calc GR . . . .
H47C H 0.228961 0.228443 0.220074 0.119 Uiso 1 1 calc GR . . . .
C48 C 0.27191(13) 0.0840(6) 0.2911(3) 0.091(2) Uani 1 1 d . . . . .
H48A H 0.268695 0.024363 0.308184 0.136 Uiso 1 1 calc GR . . . .
H48B H 0.278642 0.136371 0.311648 0.136 Uiso 1 1 calc GR . . . .
H48C H 0.287087 0.071939 0.269687 0.136 Uiso 1 1 calc GR . . . .
C49 C 0.08242(10) 0.2927(3) 0.07539(15) 0.0340(11) Uani 1 1 d . . . . .
C50 C 0.05839(13) 0.2320(4) 0.00188(18) 0.0544(14) Uani 1 1 d . . . . .
H50A H 0.039766 0.198602 0.009007 0.065 Uiso 1 1 calc R . . . .
H50B H 0.074661 0.183235 0.004064 0.065 Uiso 1 1 calc R . . . .
C51 C 0.05488(12) 0.2712(4) -0.04624(19) 0.0523(14) Uani 1 1 d . . . . .
C52 C 0.03477(14) 0.2239(5) -0.0768(2) 0.0697(18) Uani 1 1 d . . . . .
H52 H 0.023399 0.170353 -0.067271 0.084 Uiso 1 1 calc R . . . .
C53 C 0.03136(18) 0.2560(7) -0.1219(3) 0.091(3) Uani 1 1 d . . . . .
H53 H 0.017493 0.224171 -0.142336 0.109 Uiso 1 1 calc R . . . .
C54 C 0.0478(2) 0.3324(8) -0.1364(3) 0.105(3) Uani 1 1 d . . . . .
H54 H 0.045390 0.352636 -0.166809 0.125 Uiso 1 1 calc R . . . .
C55 C 0.0684(2) 0.3812(6) -0.1066(3) 0.096(2) Uani 1 1 d . . . . .
H55 H 0.079515 0.435117 -0.116314 0.115 Uiso 1 1 calc R . . . .
C56 C 0.07187(15) 0.3482(5) -0.0626(2) 0.0669(17) Uani 1 1 d . . . . .
H56 H 0.086308 0.378934 -0.042733 0.080 Uiso 1 1 calc R . . . .
C57 C 0.04492(11) 0.3993(4) 0.03291(18) 0.0449(13) Uani 1 1 d . . . . .
H57A H 0.046254 0.429854 0.003102 0.054 Uiso 1 1 calc R . . . .
H57B H 0.052125 0.447574 0.055764 0.054 Uiso 1 1 calc R . . . .
C58 C 0.01222(12) 0.3768(4) 0.03957(19) 0.0481(13) Uani 1 1 d . . . . .
C59 C -0.00913(12) 0.3687(4) 0.0029(2) 0.0602(16) Uani 1 1 d . . . . .
H59 H -0.002750 0.373261 -0.026638 0.072 Uiso 1 1 calc R . . . .
C60 C -0.03901(18) 0.3543(5) 0.0088(4) 0.094(3) Uani 1 1 d . . . . .
H60 H -0.052746 0.348159 -0.016560 0.113 Uiso 1 1 calc R . . . .
C61 C -0.04904(19) 0.3488(6) 0.0518(5) 0.121(4) Uani 1 1 d . . . . .
H61 H -0.069601 0.339479 0.055860 0.145 Uiso 1 1 calc R . . . .
C62 C -0.0282(2) 0.3574(6) 0.0900(4) 0.113(3) Uani 1 1 d . . . . .
H62 H -0.034819 0.353404 0.119402 0.135 Uiso 1 1 calc R . . . .
C63 C 0.00240(17) 0.3717(5) 0.0835(2) 0.0788(19) Uani 1 1 d . . . . .
H63 H 0.016310 0.377898 0.108660 0.095 Uiso 1 1 calc R . . . .
C64 C 0.08170(12) 0.1055(4) 0.07746(17) 0.0467(13) Uani 1 1 d . . . . .
C65 C 0.10541(13) 0.0483(4) 0.06082(17) 0.0494(13) Uani 1 1 d . . . . .
C66 C 0.10050(15) -0.0496(4) 0.0495(2) 0.0644(17) Uani 1 1 d . . . . .
H66 H 0.116141 -0.086356 0.037918 0.077 Uiso 1 1 calc R . . . .
C67 C 0.07329(17) -0.0946(5) 0.0549(2) 0.0723(19) Uani 1 1 d . . . . .
H67 H 0.070628 -0.161790 0.048030 0.087 Uiso 1 1 calc R . . . .
C68 C 0.04981(16) -0.0397(5) 0.0704(2) 0.0753(19) Uani 1 1 d . . . . .
H68 H 0.031132 -0.070278 0.073577 0.090 Uiso 1 1 calc R . . . .
C69 C 0.05325(13) 0.0598(4) 0.0815(2) 0.0565(15) Uani 1 1 d . . . . .
C70 C 0.13615(13) 0.0937(4) 0.0526(2) 0.0596(15) Uani 1 1 d . . . . .
H70 H 0.137277 0.158356 0.068150 0.072 Uiso 1 1 calc R . . . .
C71 C 0.13903(16) 0.1125(6) 0.0019(2) 0.090(2) Uani 1 1 d . . . . .
H71A H 0.139709 0.049938 -0.013929 0.135 Uiso 1 1 calc GR . . . .
H71B H 0.157352 0.149073 -0.002248 0.135 Uiso 1 1 calc GR . . . .
H71C H 0.121830 0.150249 -0.010220 0.135 Uiso 1 1 calc GR . . . .
C72 C 0.16342(14) 0.0305(5) 0.0720(3) 0.089(2) Uani 1 1 d . . . . .
H72A H 0.162860 0.025495 0.104678 0.134 Uiso 1 1 calc GR . . . .
H72B H 0.182062 0.061792 0.064679 0.134 Uiso 1 1 calc GR . . . .
H72C H 0.162252 -0.034919 0.058818 0.134 Uiso 1 1 calc GR . . . .
C73 C 0.02584(14) 0.1143(5) 0.0965(3) 0.083(2) Uani 1 1 d . . . . .
H73 H 0.031177 0.184912 0.099847 0.099 Uiso 1 1 calc R . . . .
C74 C -0.00240(15) 0.1068(6) 0.0637(3) 0.123(3) Uani 1 1 d . . . . .
H74A H 0.003131 0.118078 0.032958 0.184 Uiso 1 1 calc GR . . . .
H74B H -0.016969 0.155946 0.071607 0.184 Uiso 1 1 calc GR . . . .
H74C H -0.011136 0.041580 0.065836 0.184 Uiso 1 1 calc GR . . . .
C75 C 0.01685(18) 0.0765(7) 0.1429(4) 0.127(3) Uani 1 1 d . . . . .
H75A H 0.011057 0.007736 0.140359 0.191 Uiso 1 1 calc GR . . . .
H75B H 0.000040 0.114960 0.152521 0.191 Uiso 1 1 calc GR . . . .
H75C H 0.033798 0.083213 0.165039 0.191 Uiso 1 1 calc GR . . . .
C76 C 0.10265(11) 0.4642(3) 0.08507(17) 0.0405(12) Uani 1 1 d . . . . .
C77 C 0.12434(12) 0.4728(4) 0.05217(19) 0.0531(14) Uani 1 1 d . . . . .
C78 C 0.13295(15) 0.5687(5) 0.0406(2) 0.0751(19) Uani 1 1 d . . . . .
H78 H 0.147094 0.576217 0.018649 0.090 Uiso 1 1 calc R . . . .
C79 C 0.12171(16) 0.6518(5) 0.0598(3) 0.081(2) Uani 1 1 d . . . . .
H79 H 0.127962 0.714364 0.050527 0.098 Uiso 1 1 calc R . . . .
C80 C 0.10170(15) 0.6438(4) 0.0918(2) 0.0648(17) Uani 1 1 d . . . . .
H80 H 0.094658 0.701184 0.105405 0.078 Uiso 1 1 calc R . . . .
C81 C 0.09107(11) 0.5505(4) 0.10552(17) 0.0471(13) Uani 1 1 d . . . . .
C82 C 0.14012(13) 0.3852(5) 0.0330(2) 0.0607(16) Uani 1 1 d . . . . .
H82 H 0.125984 0.328783 0.032162 0.073 Uiso 1 1 calc R . . . .
C83 C 0.15033(15) 0.4012(6) -0.0162(2) 0.087(2) Uani 1 1 d . . . . .
H83A H 0.133998 0.430555 -0.034917 0.131 Uiso 1 1 calc GR . . . .
H83B H 0.155656 0.338171 -0.028991 0.131 Uiso 1 1 calc GR . . . .
H83C H 0.167662 0.444627 -0.015181 0.131 Uiso 1 1 calc GR . . . .
C84 C 0.16813(15) 0.3569(5) 0.0648(2) 0.086(2) Uani 1 1 d . . . . .
H84A H 0.181191 0.413803 0.069225 0.130 Uiso 1 1 calc GR . . . .
H84B H 0.179020 0.303883 0.051233 0.130 Uiso 1 1 calc GR . . . .
H84C H 0.161578 0.335453 0.093874 0.130 Uiso 1 1 calc GR . . . .
C85 C 0.06805(13) 0.5468(4) 0.1411(2) 0.0597(15) Uani 1 1 d . . . . .
H85 H 0.062567 0.476793 0.145301 0.072 Uiso 1 1 calc R . . . .
C86 C 0.08140(17) 0.5857(6) 0.1873(2) 0.103(3) Uani 1 1 d . . . . .
H86A H 0.100732 0.554737 0.194597 0.155 Uiso 1 1 calc GR . . . .
H86B H 0.067820 0.570348 0.210581 0.155 Uiso 1 1 calc GR . . . .
H86C H 0.084016 0.656612 0.185549 0.155 Uiso 1 1 calc GR . . . .
C87 C 0.03911(15) 0.6031(6) 0.1275(3) 0.096(2) Uani 1 1 d . . . . .
H87A H 0.043134 0.673381 0.128273 0.144 Uiso 1 1 calc GR . . . .
H87B H 0.023937 0.587579 0.148431 0.144 Uiso 1 1 calc GR . . . .
H87C H 0.031903 0.584059 0.097077 0.144 Uiso 1 1 calc GR . . . .
H7A H 0.1885(8) 0.3820(16) 0.2833(19) 0.144 Uiso 1 1 d DR . . . .
H7B H 0.1921(7) 0.273(3) 0.2635(14) 0.144 Uiso 1 1 d DR . . . .
H1A H 0.0931(13) 0.050(4) 0.1824(17) 0.144 Uiso 1 1 d DR . . . .
H1B H 0.1166(11) 0.064(4) 0.2243(18) 0.144 Uiso 1 1 d DR . . . .
H1C H 0.0850(10) 0.117(5) 0.2242(18) 0.144 Uiso 1 1 d DR . . . .
H7C H 0.1811(8) 0.291(4) 0.3127(9) 0.144 Uiso 1 1 d DR . . . .
H4A H 0.0398(7) 0.278(4) 0.2256(10) 0.23(6) Uiso 1 1 d D . . . .
H4B H 0.0524(7) 0.254(3) 0.1783(12) 0.072(19) Uiso 1 1 d D . . . .
H4C H 0.0457(8) 0.3634(17) 0.1924(18) 0.14(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.3356(7) . ?
Y1 Al1 3.4741(18) . ?
Y1 Al2 3.1917(17) . ?
Y1 O1 2.331(4) . ?
Y1 N1 2.326(4) . ?
Y1 N2 2.358(4) . ?
Y1 C1 2.493(6) . ?
Y1 C2 2.537(6) . ?
Y1 C7 2.634(6) . ?
Y1 C10 2.826(5) . ?
Y1 H7B 2.59(4) . ?
Y1 H1B 2.05(6) . ?
Y2 Al1 3.2078(19) . ?
Y2 Al2 3.4496(17) . ?
Y2 O1 2.328(4) . ?
Y2 N4 2.375(4) . ?
Y2 N5 2.331(4) . ?
Y2 C1 2.591(5) . ?
Y2 C2 2.440(6) . ?
Y2 C4 2.672(8) . ?
Y2 C49 2.830(4) . ?
Y2 H4B 2.45(3) . ?
Al1 O1 1.819(4) . ?
Al1 C4 1.965(8) . ?
Al1 C5 1.953(7) . ?
Al1 C6 1.974(7) . ?
Al1 H4A 1.96(3) . ?
Al2 O1 1.827(4) . ?
Al2 C7 2.038(7) . ?
Al2 C8 1.963(7) . ?
Al2 C9 1.987(6) . ?
Al2 H7A 2.04(3) . ?
N1 C10 1.354(6) . ?
N1 C25 1.421(6) . ?
N2 C10 1.336(6) . ?
N2 C37 1.437(6) . ?
N3 C10 1.378(6) . ?
N3 C11 1.477(6) . ?
N3 C18 1.487(6) . ?
N4 C49 1.344(6) . ?
N4 C64 1.442(6) . ?
N5 C49 1.380(6) . ?
N5 C76 1.437(6) . ?
N6 C49 1.362(6) . ?
N6 C50 1.486(6) . ?
N6 C57 1.472(6) . ?
C1 H1A 1.003(19) . ?
C1 H1B 0.945(19) . ?
C1 H1C 0.965(19) . ?
C2 C3 1.065(12) . ?
C3 H3 0.9300 . ?
C4 H4A 0.976(18) . ?
C4 H4B 0.950(19) . ?
C4 H4C 0.962(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.945(19) . ?
C7 H7B 0.965(19) . ?
C7 H7C 0.997(19) . ?
C7 H7C 0.997(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(8) . ?
C12 C13 1.373(8) . ?
C12 C17 1.373(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.425(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.312(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.347(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(10) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.488(7) . ?
C19 C20 1.359(8) . ?
C19 C24 1.398(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.332(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(8) . ?
C25 C30 1.408(8) . ?
C26 C27 1.408(9) . ?
C26 C31 1.524(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.361(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(8) . ?
C30 C34 1.495(9) . ?
C31 H31 0.9800 . ?
C31 C32 1.537(9) . ?
C31 C33 1.532(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.511(9) . ?
C34 C36 1.563(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.411(7) . ?
C37 C42 1.395(7) . ?
C38 C39 1.402(7) . ?
C38 C43 1.518(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(8) . ?
C42 C46 1.522(8) . ?
C43 H43 0.9800 . ?
C43 C44 1.534(9) . ?
C43 C45 1.545(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.530(8) . ?
C46 C48 1.551(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.502(8) . ?
C51 C52 1.372(8) . ?
C51 C56 1.382(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.341(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(9) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.498(7) . ?
C58 C59 1.384(7) . ?
C58 C63 1.387(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.353(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.365(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.404(13) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.410(7) . ?
C64 C69 1.408(7) . ?
C65 C66 1.369(7) . ?
C65 C70 1.519(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.361(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(8) . ?
C69 C73 1.503(8) . ?
C70 H70 0.9800 . ?
C70 C71 1.521(8) . ?
C70 C72 1.548(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9800 . ?
C73 C74 1.525(9) . ?
C73 C75 1.527(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.406(7) . ?
C76 C81 1.415(7) . ?
C77 C78 1.390(7) . ?
C77 C82 1.494(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.357(9) . ?
C79 H79 0.9300 . ?
C79 C80 1.335(9) . ?
C80 H80 0.9300 . ?
C80 C81 1.404(7) . ?
C81 C85 1.504(8) . ?
C82 H82 0.9800 . ?
C82 C83 1.553(8) . ?
C82 C84 1.544(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85 0.9800 . ?
C85 C86 1.529(8) . ?
C85 C87 1.513(8) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Y2 Y1 Al1 56.16(3) . . ?
Y2 Y1 H7B 99.8(11) . . ?
Y2 Y1 H1B 69.8(11) . . ?
Al1 Y1 H7B 113.4(7) . . ?
Al1 Y1 H1B 87.6(11) . . ?
Al2 Y1 Y2 63.76(3) . . ?
Al2 Y1 Al1 60.03(5) . . ?
Al2 Y1 H7B 54.1(9) . . ?
Al2 Y1 H1B 132.8(9) . . ?
O1 Y1 Y2 44.23(9) . . ?
O1 Y1 Al1 28.79(9) . . ?
O1 Y1 Al2 34.36(9) . . ?
O1 Y1 N2 168.23(12) . . ?
O1 Y1 C1 81.69(15) . . ?
O1 Y1 C2 79.92(16) . . ?
O1 Y1 C7 73.27(17) . . ?
O1 Y1 C10 155.64(13) . . ?
O1 Y1 H7B 88.2(9) . . ?
O1 Y1 H1B 102.7(8) . . ?
N1 Y1 Y2 162.82(9) . . ?
N1 Y1 Al1 110.11(10) . . ?
N1 Y1 Al2 120.88(10) . . ?
N1 Y1 O1 129.00(13) . . ?
N1 Y1 N2 56.44(13) . . ?
N1 Y1 C1 117.94(16) . . ?
N1 Y1 C2 148.55(17) . . ?
N1 Y1 C7 93.06(16) . . ?
N1 Y1 C10 28.42(13) . . ?
N1 Y1 H7B 95.4(11) . . ?
N1 Y1 H1B 101.4(14) . . ?
N2 Y1 Y2 134.14(9) . . ?
N2 Y1 Al1 162.68(10) . . ?
N2 Y1 Al2 134.69(10) . . ?
N2 Y1 C1 105.27(16) . . ?
N2 Y1 C2 92.84(16) . . ?
N2 Y1 C7 96.82(17) . . ?
N2 Y1 C10 28.04(13) . . ?
N2 Y1 H7B 80.6(9) . . ?
N2 Y1 H1B 85.0(9) . . ?
C1 Y1 Y2 50.28(12) . . ?
C1 Y1 Al1 69.98(13) . . ?
C1 Y1 Al2 111.78(13) . . ?
C1 Y1 C2 73.34(19) . . ?
C1 Y1 C7 148.38(18) . . ?
C1 Y1 C10 115.35(15) . . ?
C1 Y1 H7B 143.8(10) . . ?
C1 Y1 H1B 21.3(8) . . ?
C2 Y1 Y2 46.69(13) . . ?
C2 Y1 Al1 101.32(14) . . ?
C2 Y1 Al2 74.36(15) . . ?
C2 Y1 C7 83.4(2) . . ?
C2 Y1 C10 120.50(17) . . ?
C2 Y1 H7B 70.7(9) . . ?
C2 Y1 H1B 80.3(17) . . ?
C7 Y1 Y2 98.13(13) . . ?
C7 Y1 Al1 94.69(15) . . ?
C7 Y1 Al2 39.52(14) . . ?
C7 Y1 C10 94.74(16) . . ?
C7 Y1 H7B 21.3(4) . . ?
C7 Y1 H1B 163.7(17) . . ?
C10 Y1 Y2 159.99(10) . . ?
C10 Y1 Al1 137.89(10) . . ?
C10 Y1 Al2 132.85(10) . . ?
C10 Y1 H7B 86.9(11) . . ?
C10 Y1 H1B 94.4(9) . . ?
H7B Y1 H1B 146.7(18) . . ?
Y1 Y2 Al2 56.09(3) . . ?
Y1 Y2 H4B 105.2(10) . . ?
Al1 Y2 Y1 64.10(3) . . ?
Al1 Y2 Al2 60.17(5) . . ?
Al1 Y2 H4B 55.8(6) . . ?
Al2 Y2 H4B 113.9(5) . . ?
O1 Y2 Y1 44.33(9) . . ?
O1 Y2 Al1 33.86(9) . . ?
O1 Y2 Al2 29.47(9) . . ?
O1 Y2 N4 167.78(13) . . ?
O1 Y2 N5 129.54(13) . . ?
O1 Y2 C1 79.67(16) . . ?
O1 Y2 C2 82.07(16) . . ?
O1 Y2 C4 71.04(18) . . ?
O1 Y2 C49 155.26(13) . . ?
O1 Y2 H4B 89.6(7) . . ?
N4 Y2 Y1 132.89(9) . . ?
N4 Y2 Al1 135.27(10) . . ?
N4 Y2 Al2 162.71(10) . . ?
N4 Y2 C1 91.63(16) . . ?
N4 Y2 C2 103.78(17) . . ?
N4 Y2 C4 99.33(19) . . ?
N4 Y2 C49 28.23(12) . . ?
N4 Y2 H4B 79.8(6) . . ?
N5 Y2 Y1 163.79(9) . . ?
N5 Y2 Al1 120.23(10) . . ?
N5 Y2 Al2 110.90(10) . . ?
N5 Y2 N4 56.89(13) . . ?
N5 Y2 C1 147.04(16) . . ?
N5 Y2 C2 120.14(17) . . ?
N5 Y2 C4 93.56(17) . . ?
N5 Y2 C49 29.03(13) . . ?
N5 Y2 H4B 88.7(11) . . ?
C1 Y2 Y1 47.73(12) . . ?
C1 Y2 Al1 73.75(14) . . ?
C1 Y2 Al2 101.92(13) . . ?
C1 Y2 C4 81.31(19) . . ?
C1 Y2 C49 118.40(16) . . ?
C1 Y2 H4B 75.0(10) . . ?
C2 Y2 Y1 49.18(14) . . ?
C2 Y2 Al1 111.45(14) . . ?
C2 Y2 Al2 70.59(15) . . ?
C2 Y2 C1 73.26(19) . . ?
C2 Y2 C4 145.8(2) . . ?
C2 Y2 C49 118.02(17) . . ?
C2 Y2 H4B 148.1(11) . . ?
C4 Y2 Y1 96.71(14) . . ?
C4 Y2 Al1 37.67(16) . . ?
C4 Y2 Al2 93.36(17) . . ?
C4 Y2 C49 93.96(17) . . ?
C4 Y2 H4B 20.8(5) . . ?
C49 Y2 Y1 160.35(10) . . ?
C49 Y2 Al1 130.49(10) . . ?
C49 Y2 Al2 139.65(10) . . ?
C49 Y2 H4B 80.0(9) . . ?
Y1 Al1 H4A 121.5(17) . . ?
Y2 Al1 Y1 59.73(3) . . ?
Y2 Al1 H4A 82.2(9) . . ?
O1 Al1 Y1 38.12(12) . . ?
O1 Al1 Y2 45.49(12) . . ?
O1 Al1 C4 100.9(3) . . ?
O1 Al1 C5 116.8(3) . . ?
O1 Al1 C6 107.6(3) . . ?
O1 Al1 H4A 127.6(9) . . ?
C4 Al1 Y1 108.9(2) . . ?
C4 Al1 Y2 56.2(2) . . ?
C4 Al1 C6 113.3(3) . . ?
C4 Al1 H4A 28.8(6) . . ?
C5 Al1 Y1 138.7(3) . . ?
C5 Al1 Y2 134.8(2) . . ?
C5 Al1 C4 108.3(3) . . ?
C5 Al1 C6 109.9(3) . . ?
C5 Al1 H4A 99.8(17) . . ?
C6 Al1 Y1 70.3(2) . . ?
C6 Al1 Y2 115.1(2) . . ?
C6 Al1 H4A 92.1(12) . . ?
Y1 Al2 Y2 60.15(3) . . ?
Y1 Al2 H7A 82.1(6) . . ?
Y2 Al2 H7A 130.8(11) . . ?
O1 Al2 Y1 46.08(12) . . ?
O1 Al2 Y2 38.82(12) . . ?
O1 Al2 C7 100.4(2) . . ?
O1 Al2 C8 118.2(3) . . ?
O1 Al2 C9 105.2(2) . . ?
O1 Al2 H7A 126.9(6) . . ?
C7 Al2 Y1 55.33(18) . . ?
C7 Al2 Y2 108.65(18) . . ?
C7 Al2 H7A 26.8(5) . . ?
C8 Al2 Y1 135.9(2) . . ?
C8 Al2 Y2 140.4(2) . . ?
C8 Al2 C7 107.5(3) . . ?
C8 Al2 C9 112.2(3) . . ?
C8 Al2 H7A 88.6(12) . . ?
C9 Al2 Y1 111.93(19) . . ?
C9 Al2 Y2 66.98(18) . . ?
C9 Al2 C7 113.0(3) . . ?
C9 Al2 H7A 104.8(15) . . ?
Y2 O1 Y1 91.44(12) . . ?
Al1 O1 Y1 113.09(18) . . ?
Al1 O1 Y2 100.65(16) . . ?
Al1 O1 Al2 133.0(2) . . ?
Al2 O1 Y1 99.56(16) . . ?
Al2 O1 Y2 111.70(18) . . ?
C10 N1 Y1 96.8(3) . . ?
C10 N1 C25 128.0(4) . . ?
C25 N1 Y1 129.3(3) . . ?
C10 N2 Y1 95.9(3) . . ?
C10 N2 C37 132.3(4) . . ?
C37 N2 Y1 131.7(3) . . ?
C10 N3 C11 120.7(4) . . ?
C10 N3 C18 122.1(4) . . ?
C11 N3 C18 114.5(4) . . ?
C49 N4 Y2 95.1(3) . . ?
C49 N4 C64 129.0(4) . . ?
C64 N4 Y2 135.0(3) . . ?
C49 N5 Y2 95.9(3) . . ?
C49 N5 C76 123.2(4) . . ?
C76 N5 Y2 137.7(3) . . ?
C49 N6 C50 120.5(4) . . ?
C49 N6 C57 120.4(4) . . ?
C57 N6 C50 116.0(4) . . ?
Y1 C1 Y2 81.99(17) . . ?
Y1 C1 H1A 154(4) . . ?
Y1 C1 H1B 52(4) . . ?
Y1 C1 H1C 96(4) . . ?
Y2 C1 H1A 108(4) . . ?
Y2 C1 H1B 128(4) . . ?
Y2 C1 H1C 97(4) . . ?
H1A C1 H1B 107(3) . . ?
H1A C1 H1C 106(3) . . ?
H1B C1 H1C 110(3) . . ?
Y2 C2 Y1 84.13(18) . . ?
C3 C2 Y1 118.1(7) . . ?
C3 C2 Y2 155.1(7) . . ?
C2 C3 H3 180.0 . . ?
Y2 C4 H4A 146(3) . . ?
Y2 C4 H4B 67(2) . . ?
Y2 C4 H4C 108(3) . . ?
Al1 C4 Y2 86.1(3) . . ?
Al1 C4 H4A 75(2) . . ?
Al1 C4 H4B 136(2) . . ?
Al1 C4 H4C 111(3) . . ?
H4A C4 H4B 108(3) . . ?
H4A C4 H4C 105(3) . . ?
H4B C4 H4C 110(3) . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Y1 C7 H7A 162(2) . . ?
Y1 C7 H7B 77(3) . . ?
Y1 C7 H7C 87(3) . . ?
Al2 C7 Y1 85.2(2) . . ?
Al2 C7 H7A 77(2) . . ?
Al2 C7 H7B 122(3) . . ?
Al2 C7 H7C 127(3) . . ?
H7A C7 H7B 112(3) . . ?
H7A C7 H7C 105(3) . . ?
H7B C7 H7C 106(3) . . ?
H7C C7 Y1 87(3) . . ?
H7C C7 Al2 127(3) . . ?
H7C C7 H7A 105(3) . . ?
H7C C7 H7B 106(3) . . ?
H7C C7 H7C 0(6) . . ?
Al2 C8 H8A 109.5 . . ?
Al2 C8 H8B 109.5 . . ?
Al2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al2 C9 H9A 109.5 . . ?
Al2 C9 H9B 109.5 . . ?
Al2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 Y1 54.8(2) . . ?
N1 C10 N3 122.6(4) . . ?
N2 C10 Y1 56.1(2) . . ?
N2 C10 N1 110.8(4) . . ?
N2 C10 N3 126.6(4) . . ?
N3 C10 Y1 176.1(3) . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
N3 C11 C12 115.0(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 C17 117.0(7) . . ?
C17 C12 C11 122.3(5) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(9) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 122.1(7) . . ?
C12 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N3 C18 H18A 108.7 . . ?
N3 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 N3 114.2(4) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 C24 117.8(6) . . ?
C24 C19 C18 121.1(5) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(7) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(8) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(8) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.8(7) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 C23 120.6(7) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 N1 118.6(5) . . ?
C26 C25 C30 119.5(5) . . ?
C30 C25 N1 121.5(5) . . ?
C25 C26 C27 118.2(6) . . ?
C25 C26 C31 122.4(5) . . ?
C27 C26 C31 119.4(6) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(7) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C34 123.2(5) . . ?
C29 C30 C25 118.6(7) . . ?
C29 C30 C34 118.2(6) . . ?
C26 C31 H31 107.3 . . ?
C26 C31 C32 112.3(6) . . ?
C26 C31 C33 111.9(6) . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C33 C31 C32 110.3(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.6 . . ?
C30 C34 C36 111.4(6) . . ?
C35 C34 C30 113.5(6) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 108.9(6) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N2 117.8(4) . . ?
C42 C37 N2 122.4(5) . . ?
C42 C37 C38 118.9(5) . . ?
C37 C38 C43 122.6(5) . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 C43 118.5(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.1(6) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C46 122.6(5) . . ?
C41 C42 C37 119.6(5) . . ?
C41 C42 C46 117.7(5) . . ?
C38 C43 H43 107.2 . . ?
C38 C43 C44 111.4(5) . . ?
C38 C43 C45 114.4(5) . . ?
C44 C43 H43 107.2 . . ?
C45 C43 H43 107.2 . . ?
C45 C43 C44 109.3(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 107.8 . . ?
C42 C46 C47 112.1(5) . . ?
C42 C46 C48 112.4(5) . . ?
C47 C46 H46 107.8 . . ?
C47 C46 C48 108.7(5) . . ?
C48 C46 H46 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 Y2 56.7(2) . . ?
N4 C49 N5 110.7(4) . . ?
N4 C49 N6 128.2(4) . . ?
N5 C49 Y2 55.0(2) . . ?
N6 C49 Y2 167.2(3) . . ?
N6 C49 N5 120.9(4) . . ?
N6 C50 H50A 109.1 . . ?
N6 C50 H50B 109.1 . . ?
N6 C50 C51 112.4(4) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C52 C51 C50 118.2(6) . . ?
C52 C51 C56 117.4(6) . . ?
C56 C51 C50 124.3(5) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(7) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(7) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(8) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.9 . . ?
C56 C55 C54 118.2(8) . . ?
C56 C55 H55 120.9 . . ?
C51 C56 H56 118.6 . . ?
C55 C56 C51 122.8(7) . . ?
C55 C56 H56 118.6 . . ?
N6 C57 H57A 108.6 . . ?
N6 C57 H57B 108.6 . . ?
N6 C57 C58 114.8(4) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C59 C58 C57 121.7(5) . . ?
C59 C58 C63 118.5(6) . . ?
C63 C58 C57 119.5(5) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(8) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.7(8) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(7) . . ?
C62 C63 H63 120.0 . . ?
C65 C64 N4 117.6(5) . . ?
C69 C64 N4 123.5(5) . . ?
C69 C64 C65 118.5(5) . . ?
C64 C65 C70 121.7(5) . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 C70 118.4(5) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.6(6) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(6) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.6(6) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C73 123.4(5) . . ?
C68 C69 C64 119.1(6) . . ?
C68 C69 C73 117.5(6) . . ?
C65 C70 H70 107.5 . . ?
C65 C70 C71 110.7(5) . . ?
C65 C70 C72 113.7(5) . . ?
C71 C70 H70 107.5 . . ?
C71 C70 C72 109.7(5) . . ?
C72 C70 H70 107.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73 107.9 . . ?
C69 C73 C74 114.9(7) . . ?
C69 C73 C75 111.1(6) . . ?
C74 C73 H73 107.9 . . ?
C74 C73 C75 106.9(6) . . ?
C75 C73 H73 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N5 121.7(4) . . ?
C77 C76 C81 120.2(5) . . ?
C81 C76 N5 117.7(4) . . ?
C76 C77 C82 123.2(5) . . ?
C78 C77 C76 116.9(6) . . ?
C78 C77 C82 119.7(5) . . ?
C77 C78 H78 118.4 . . ?
C79 C78 C77 123.2(6) . . ?
C79 C78 H78 118.4 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.1(6) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.4(6) . . ?
C81 C80 H80 119.3 . . ?
C76 C81 C85 123.0(5) . . ?
C80 C81 C76 118.2(5) . . ?
C80 C81 C85 118.8(5) . . ?
C77 C82 H82 107.8 . . ?
C77 C82 C83 114.3(5) . . ?
C77 C82 C84 109.9(5) . . ?
C83 C82 H82 107.8 . . ?
C84 C82 H82 107.8 . . ?
C84 C82 C83 109.0(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C85 H85 107.6 . . ?
C81 C85 C86 111.3(5) . . ?
C81 C85 C87 113.3(5) . . ?
C86 C85 H85 107.6 . . ?
C87 C85 H85 107.6 . . ?
C87 C85 C86 109.3(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.147 0.250 269.6 0.0 toluene
2 0.000 0.147 0.750 269.6 0.0 toluene
3 0.222 0.195 0.591 89.2 0.0 toluene
4 0.222 0.805 0.091 89.2 0.0 toluene
5 0.214 0.261 0.993 22.3 1.4 ?
6 0.214 0.739 0.493 22.3 1.4 ?
7 0.278 0.305 0.409 89.2 0.0 ?
8 0.278 0.695 0.909 89.2 0.0 ?
9 0.286 0.239 0.007 22.3 1.4 ?
10 0.286 0.761 0.507 22.3 1.4 ?
11 0.500 0.353 0.250 269.6 0.0 ?
12 0.500 0.647 0.750 269.6 0.0 ?
13 0.722 0.305 0.091 89.2 0.0 ?
14 0.722 0.695 0.591 89.2 0.0 ?
15 0.714 0.239 0.493 22.3 1.3 ?
16 0.714 0.761 0.993 22.3 1.3 ?
17 0.778 0.195 0.909 89.2 0.0 ?
18 0.778 0.805 0.409 89.2 0.0 ?
19 0.786 0.261 0.507 22.3 1.4 ?
20 0.786 0.739 0.007 22.3 1.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a60308a
_database_code_depnum_ccdc_archive 'CCDC 2189941'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C91 H120 Al2 N6 S Y2'
_chemical_formula_sum            'C91 H120 Al2 N6 S Y2'
_chemical_formula_weight         1561.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.210(3)
_cell_length_b                   22.124(3)
_cell_length_c                   26.122(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.485(2)
_cell_angle_gamma                90
_cell_volume                     10091(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.486
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8800
_reflns_number_total             17844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         17844
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 H7A-H7B = H7B-H7C = H7C-H7A
 1.57 with sigma of 0.02
 C7-H7A = C7-H7B = C7-H7C
 0.96 with sigma of 0.02
 H5C-H5B = H5B-H5A = H5A-H5C
 1.57 with sigma of 0.02
 C5-H5C = C5-H5B = C5-H5A
 0.96 with sigma of 0.02
 H4A-H4B = H4B-H4C = H4C-H4A
 1.57 with sigma of 0.02
 C4-H4A = C4-H4B = C4-H4C
 0.96 with sigma of 0.02
 H2A-H2C = H2C-H2B = H2B-H2A
 1.57 with sigma of 0.02
 C2-H2A = C2-H2C = C2-H2B
 0.96 with sigma of 0.02
 C1-H1
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Y1) = Uanis(S1) = Uanis(Y2) = Uanis(S1)
Uanis(C23) = Uanis(C24)
Uanis(C83) = Uanis(C84)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C47(H47), C50(H50), C74(H74), C77(H77), C86(H86), C89(H89)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C54(H54A,H54B), C61(H61A,H61B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
  C32(H32), C33(H33), C43(H43), C44(H44), C45(H45), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C70(H70), C71(H71), C72(H72), C82(H82), C83(H83), C84(H84)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.59679(2) 0.29923(2) 0.45376(2) 0.04939(13) Uani 1 1 d . . . . .
Y2 Y 0.38621(2) 0.24367(2) 0.38647(2) 0.04939(13) Uani 1 1 d . . . . .
Al1 Al 0.45323(8) 0.31465(7) 0.49066(5) 0.0517(4) Uani 1 1 d . . . . .
Al2 Al 0.53315(9) 0.17108(7) 0.43484(7) 0.0658(5) Uani 1 1 d . . . . .
S1 S 0.48831(6) 0.32216(6) 0.35582(5) 0.04939(13) Uani 1 1 d . . . . .
N1 N 0.70242(19) 0.31793(16) 0.52701(14) 0.0440(9) Uani 1 1 d . . . . .
N2 N 0.71235(18) 0.34922(16) 0.44798(14) 0.0444(9) Uani 1 1 d . . . . .
N3 N 0.82330(18) 0.36052(16) 0.52393(13) 0.0463(9) Uani 1 1 d . . . . .
N4 N 0.2686(2) 0.19633(18) 0.38141(16) 0.0577(11) Uani 1 1 d . . . . .
N5 N 0.2757(2) 0.25073(17) 0.31185(14) 0.0489(10) Uani 1 1 d . . . . .
N6 N 0.1532(2) 0.20639(19) 0.30773(15) 0.0589(11) Uani 1 1 d . . . . .
C1 C 0.4930(2) 0.2380(2) 0.46937(18) 0.0426(11) Uani 1 1 d D . . . .
C2 C 0.5204(3) 0.3849(2) 0.4806(2) 0.0625(15) Uani 1 1 d D . . . .
C3 C 0.4457(3) 0.3188(3) 0.5635(2) 0.0868(18) Uani 1 1 d . . . . .
H3A H 0.430903 0.279977 0.573771 0.130 Uiso 1 1 calc GR . . . .
H3B H 0.408038 0.348355 0.565498 0.130 Uiso 1 1 calc GR . . . .
H3C H 0.494474 0.330000 0.587233 0.130 Uiso 1 1 calc GR . . . .
C4 C 0.3527(3) 0.3396(2) 0.4326(2) 0.0555(13) Uani 1 1 d D . . . .
C5 C 0.6316(3) 0.2005(3) 0.4168(3) 0.089(2) Uani 1 1 d D . . . .
C6 C 0.5592(4) 0.0934(3) 0.4715(3) 0.110(2) Uani 1 1 d . . . . .
H6A H 0.613194 0.092107 0.489048 0.164 Uiso 1 1 calc GR . . . .
H6B H 0.545894 0.061177 0.445876 0.164 Uiso 1 1 calc GR . . . .
H6C H 0.531362 0.088846 0.497391 0.164 Uiso 1 1 calc GR . . . .
C7 C 0.4605(3) 0.1571(3) 0.3590(3) 0.0732(17) Uani 1 1 d D . . . .
C8 C 0.5120(3) 0.3047(2) 0.29624(19) 0.0555(13) Uani 1 1 d . . . . .
C9 C 0.5779(3) 0.3262(3) 0.2881(2) 0.090(2) Uani 1 1 d . . . . .
H9 H 0.611568 0.348799 0.314628 0.108 Uiso 1 1 calc R . . . .
C10 C 0.5953(4) 0.3148(4) 0.2409(3) 0.122(3) Uani 1 1 d . . . . .
H10 H 0.640056 0.330254 0.235511 0.147 Uiso 1 1 calc R . . . .
C11 C 0.5469(4) 0.2808(4) 0.2022(2) 0.111(3) Uani 1 1 d . . . . .
H11 H 0.560181 0.271436 0.171292 0.134 Uiso 1 1 calc R . . . .
C12 C 0.4788(3) 0.2604(3) 0.2085(2) 0.102(2) Uani 1 1 d . . . . .
H12 H 0.445014 0.237971 0.181883 0.122 Uiso 1 1 calc R . . . .
C13 C 0.4623(3) 0.2741(3) 0.2550(2) 0.0864(19) Uani 1 1 d . . . . .
H13 H 0.415288 0.262068 0.258925 0.104 Uiso 1 1 calc R . . . .
C14 C 0.7483(2) 0.3437(2) 0.50018(18) 0.0432(11) Uani 1 1 d . . . . .
C15 C 0.8676(2) 0.3940(3) 0.49490(19) 0.0644(15) Uani 1 1 d . . . . .
H15A H 0.835747 0.426453 0.475592 0.077 Uiso 1 1 calc R . . . .
H15B H 0.878261 0.367078 0.468565 0.077 Uiso 1 1 calc R . . . .
C16 C 0.9420(3) 0.4209(3) 0.52688(19) 0.0582(13) Uani 1 1 d . . . . .
C17 C 0.9475(3) 0.4751(3) 0.5524(2) 0.0778(17) Uani 1 1 d . . . . .
H17 H 0.903187 0.496421 0.551615 0.093 Uiso 1 1 calc R . . . .
C18 C 1.0187(4) 0.4989(3) 0.5795(2) 0.095(2) Uani 1 1 d . . . . .
H18 H 1.022276 0.536159 0.596588 0.114 Uiso 1 1 calc R . . . .
C19 C 1.0837(4) 0.4664(4) 0.5808(3) 0.093(2) Uani 1 1 d . . . . .
H19 H 1.131460 0.481461 0.599560 0.111 Uiso 1 1 calc R . . . .
C20 C 1.0792(3) 0.4156(4) 0.5562(3) 0.091(2) Uani 1 1 d . . . . .
H20 H 1.124037 0.395145 0.556709 0.109 Uiso 1 1 calc R . . . .
C21 C 1.0101(3) 0.3908(3) 0.5294(2) 0.0792(17) Uani 1 1 d . . . . .
H21 H 1.008610 0.353442 0.512811 0.095 Uiso 1 1 calc R . . . .
C22 C 0.8665(2) 0.3358(2) 0.57538(18) 0.0540(13) Uani 1 1 d . . . . .
H22A H 0.830198 0.320295 0.593090 0.065 Uiso 1 1 calc R . . . .
H22B H 0.894072 0.368676 0.597030 0.065 Uiso 1 1 calc R . . . .
C23 C 0.9222(3) 0.2869(3) 0.5745(2) 0.0715(11) Uani 1 1 d . . . . .
C24 C 0.9071(3) 0.2432(3) 0.5367(2) 0.0715(11) Uani 1 1 d . . . . .
H24 H 0.861098 0.243838 0.509665 0.086 Uiso 1 1 calc R . . . .
C25 C 0.9606(6) 0.1964(3) 0.5377(3) 0.123(3) Uani 1 1 d . . . . .
H25 H 0.949879 0.165664 0.512443 0.147 Uiso 1 1 calc R . . . .
C26 C 1.0284(5) 0.1980(4) 0.5770(4) 0.116(3) Uani 1 1 d . . . . .
H26 H 1.064656 0.168019 0.578009 0.139 Uiso 1 1 calc R . . . .
C27 C 1.0440(4) 0.2413(4) 0.6138(3) 0.103(2) Uani 1 1 d . . . . .
H27 H 1.090660 0.241450 0.640163 0.124 Uiso 1 1 calc R . . . .
C28 C 0.9921(3) 0.2849(3) 0.6130(2) 0.0843(18) Uani 1 1 d . . . . .
H28 H 1.003804 0.314630 0.639172 0.101 Uiso 1 1 calc R . . . .
C29 C 0.7062(2) 0.3246(2) 0.58108(18) 0.0473(12) Uani 1 1 d . . . . .
C30 C 0.7115(3) 0.2720(3) 0.6126(2) 0.0604(14) Uani 1 1 d . . . . .
C31 C 0.7079(4) 0.2784(4) 0.6660(2) 0.089(2) Uani 1 1 d . . . . .
H31 H 0.712148 0.244455 0.687633 0.107 Uiso 1 1 calc R . . . .
C32 C 0.6982(4) 0.3337(4) 0.6856(3) 0.110(3) Uani 1 1 d . . . . .
H32 H 0.692857 0.336909 0.719824 0.132 Uiso 1 1 calc R . . . .
C33 C 0.6962(3) 0.3843(3) 0.6560(3) 0.0878(19) Uani 1 1 d . . . . .
H33 H 0.691967 0.421623 0.671290 0.105 Uiso 1 1 calc R . . . .
C34 C 0.7001(3) 0.3824(3) 0.6040(2) 0.0581(14) Uani 1 1 d . . . . .
C35 C 0.7209(4) 0.2098(3) 0.5922(3) 0.096(2) Uani 1 1 d . . . . .
H35 H 0.719917 0.213479 0.554583 0.115 Uiso 1 1 calc R . . . .
C36 C 0.7958(5) 0.1805(4) 0.6218(5) 0.181(5) Uani 1 1 d . . . . .
H36A H 0.793930 0.168860 0.656817 0.271 Uiso 1 1 calc GR . . . .
H36B H 0.836887 0.208744 0.624867 0.271 Uiso 1 1 calc GR . . . .
H36C H 0.804191 0.145436 0.602622 0.271 Uiso 1 1 calc GR . . . .
C37 C 0.6579(4) 0.1671(3) 0.5952(3) 0.116(2) Uani 1 1 d . . . . .
H37A H 0.653148 0.167026 0.630919 0.174 Uiso 1 1 calc GR . . . .
H37B H 0.669910 0.127071 0.585954 0.174 Uiso 1 1 calc GR . . . .
H37C H 0.610493 0.180042 0.570836 0.174 Uiso 1 1 calc GR . . . .
C38 C 0.6953(3) 0.4411(2) 0.5756(2) 0.0669(15) Uani 1 1 d . . . . .
H38 H 0.690557 0.432301 0.537972 0.080 Uiso 1 1 calc R . . . .
C39 C 0.6246(3) 0.4786(3) 0.5776(3) 0.113(2) Uani 1 1 d . . . . .
H39A H 0.578851 0.456326 0.560940 0.170 Uiso 1 1 calc GR . . . .
H39B H 0.624257 0.516099 0.559085 0.170 Uiso 1 1 calc GR . . . .
H39C H 0.626900 0.486636 0.614160 0.170 Uiso 1 1 calc GR . . . .
C40 C 0.7683(3) 0.4786(3) 0.5975(2) 0.0840(18) Uani 1 1 d . . . . .
H40A H 0.778673 0.482686 0.635521 0.126 Uiso 1 1 calc GR . . . .
H40B H 0.761384 0.517899 0.581320 0.126 Uiso 1 1 calc GR . . . .
H40C H 0.810602 0.458664 0.589567 0.126 Uiso 1 1 calc GR . . . .
C41 C 0.7346(2) 0.3752(2) 0.40521(17) 0.0478(12) Uani 1 1 d . . . . .
C42 C 0.7747(3) 0.3417(2) 0.37464(19) 0.0569(13) Uani 1 1 d . . . . .
C43 C 0.7889(3) 0.3691(3) 0.3306(2) 0.0733(16) Uani 1 1 d . . . . .
H43 H 0.815270 0.347790 0.310685 0.088 Uiso 1 1 calc R . . . .
C44 C 0.7651(3) 0.4259(3) 0.3161(2) 0.0816(18) Uani 1 1 d . . . . .
H44 H 0.775708 0.443527 0.286663 0.098 Uiso 1 1 calc R . . . .
C45 C 0.7252(3) 0.4579(3) 0.3448(2) 0.0744(16) Uani 1 1 d . . . . .
H45 H 0.708485 0.496768 0.333955 0.089 Uiso 1 1 calc R . . . .
C46 C 0.7092(2) 0.4336(2) 0.38926(19) 0.0515(12) Uani 1 1 d . . . . .
C47 C 0.8010(3) 0.2776(3) 0.3865(2) 0.0721(16) Uani 1 1 d . . . . .
H47 H 0.787212 0.264700 0.418447 0.087 Uiso 1 1 calc R . . . .
C48 C 0.7632(4) 0.2330(3) 0.3408(3) 0.106(2) Uani 1 1 d . . . . .
H48A H 0.708847 0.239227 0.329784 0.159 Uiso 1 1 calc GR . . . .
H48B H 0.774147 0.192214 0.353225 0.159 Uiso 1 1 calc GR . . . .
H48C H 0.783382 0.239882 0.311079 0.159 Uiso 1 1 calc GR . . . .
C49 C 0.8867(3) 0.2705(3) 0.3976(3) 0.106(2) Uani 1 1 d . . . . .
H49A H 0.902259 0.285654 0.367868 0.159 Uiso 1 1 calc GR . . . .
H49B H 0.900072 0.228520 0.402903 0.159 Uiso 1 1 calc GR . . . .
H49C H 0.912216 0.292824 0.429172 0.159 Uiso 1 1 calc GR . . . .
C50 C 0.6658(3) 0.4720(2) 0.4187(2) 0.0654(14) Uani 1 1 d . . . . .
H50 H 0.657663 0.447617 0.447901 0.078 Uiso 1 1 calc R . . . .
C51 C 0.7087(4) 0.5274(3) 0.4425(3) 0.097(2) Uani 1 1 d . . . . .
H51A H 0.758521 0.516168 0.464737 0.146 Uiso 1 1 calc GR . . . .
H51B H 0.681201 0.547999 0.463705 0.146 Uiso 1 1 calc GR . . . .
H51C H 0.714096 0.553659 0.414577 0.146 Uiso 1 1 calc GR . . . .
C52 C 0.5863(3) 0.4911(3) 0.3826(2) 0.0926(19) Uani 1 1 d . . . . .
H52A H 0.557332 0.509124 0.404103 0.139 Uiso 1 1 calc GR . . . .
H52B H 0.559718 0.456141 0.364757 0.139 Uiso 1 1 calc GR . . . .
H52C H 0.592601 0.519772 0.356632 0.139 Uiso 1 1 calc GR . . . .
C53 C 0.2309(2) 0.2169(2) 0.33290(18) 0.0464(12) Uani 1 1 d . . . . .
C54 C 0.1074(3) 0.1655(3) 0.3299(2) 0.0875(19) Uani 1 1 d . . . . .
H54A H 0.092331 0.186752 0.357808 0.105 Uiso 1 1 calc R . . . .
H54B H 0.139469 0.131832 0.346463 0.105 Uiso 1 1 calc R . . . .
C55 C 0.0364(3) 0.1407(3) 0.2908(2) 0.0768(17) Uani 1 1 d . . . . .
C56 C 0.0388(4) 0.0946(4) 0.2563(3) 0.119(2) Uani 1 1 d . . . . .
H56 H 0.085289 0.077741 0.255660 0.142 Uiso 1 1 calc R . . . .
C57 C -0.0327(6) 0.0726(4) 0.2208(3) 0.135(3) Uani 1 1 d . . . . .
H57 H -0.033712 0.041220 0.196834 0.162 Uiso 1 1 calc R . . . .
C58 C -0.0952(6) 0.0987(5) 0.2240(4) 0.149(4) Uani 1 1 d . . . . .
H58 H -0.140695 0.084798 0.200715 0.179 Uiso 1 1 calc R . . . .
C59 C -0.1014(4) 0.1434(5) 0.2570(4) 0.146(4) Uani 1 1 d . . . . .
H59 H -0.148202 0.160031 0.257290 0.176 Uiso 1 1 calc R . . . .
C60 C -0.0332(4) 0.1623(4) 0.2903(3) 0.108(2) Uani 1 1 d . . . . .
H60 H -0.034655 0.192631 0.314636 0.130 Uiso 1 1 calc R . . . .
C61 C 0.1095(3) 0.2453(2) 0.2649(2) 0.0641(15) Uani 1 1 d . . . . .
H61A H 0.074504 0.220219 0.238511 0.077 Uiso 1 1 calc R . . . .
H61B H 0.144713 0.263746 0.247827 0.077 Uiso 1 1 calc R . . . .
C62 C 0.0634(3) 0.2953(3) 0.2814(2) 0.0682(15) Uani 1 1 d . . . . .
C63 C -0.0089(3) 0.3100(3) 0.2481(3) 0.090(2) Uani 1 1 d . . . . .
H63 H -0.029875 0.286659 0.217861 0.108 Uiso 1 1 calc R . . . .
C64 C -0.0499(4) 0.3579(4) 0.2586(3) 0.109(2) Uani 1 1 d . . . . .
H64 H -0.097778 0.366766 0.235524 0.130 Uiso 1 1 calc R . . . .
C65 C -0.0208(5) 0.3927(4) 0.3028(4) 0.124(3) Uani 1 1 d . . . . .
H65 H -0.048848 0.425016 0.310167 0.149 Uiso 1 1 calc R . . . .
C66 C 0.0511(6) 0.3793(4) 0.3366(3) 0.134(3) Uani 1 1 d . . . . .
H66 H 0.072383 0.403331 0.366396 0.161 Uiso 1 1 calc R . . . .
C67 C 0.0915(4) 0.3292(4) 0.3255(3) 0.101(2) Uani 1 1 d . . . . .
H67 H 0.138701 0.319241 0.349065 0.122 Uiso 1 1 calc R . . . .
C68 C 0.2401(3) 0.1622(3) 0.4196(2) 0.0790(18) Uani 1 1 d . . . . .
C69 C 0.2044(4) 0.1903(4) 0.4544(3) 0.093(2) Uani 1 1 d . . . . .
C70 C 0.1837(5) 0.1505(6) 0.4918(3) 0.137(4) Uani 1 1 d . . . . .
H70 H 0.159111 0.166554 0.515448 0.164 Uiso 1 1 calc R . . . .
C71 C 0.1989(7) 0.0906(6) 0.4936(5) 0.171(5) Uani 1 1 d . . . . .
H71 H 0.185310 0.067229 0.519055 0.206 Uiso 1 1 calc R . . . .
C72 C 0.2337(5) 0.0623(6) 0.4593(4) 0.154(4) Uani 1 1 d . . . . .
H72 H 0.242670 0.020847 0.460798 0.185 Uiso 1 1 calc R . . . .
C73 C 0.2547(4) 0.0990(4) 0.4224(3) 0.102(2) Uani 1 1 d . . . . .
C74 C 0.1883(4) 0.2547(4) 0.4546(3) 0.101(2) Uani 1 1 d . . . . .
H74 H 0.201296 0.273174 0.424241 0.122 Uiso 1 1 calc R . . . .
C75 C 0.1040(4) 0.2698(4) 0.4500(3) 0.138(3) Uani 1 1 d . . . . .
H75A H 0.071811 0.254564 0.416802 0.207 Uiso 1 1 calc GR . . . .
H75B H 0.097970 0.312885 0.451234 0.207 Uiso 1 1 calc GR . . . .
H75C H 0.089709 0.251521 0.479096 0.207 Uiso 1 1 calc GR . . . .
C76 C 0.2369(5) 0.2859(5) 0.5063(3) 0.160(4) Uani 1 1 d . . . . .
H76A H 0.217066 0.275514 0.535487 0.240 Uiso 1 1 calc GR . . . .
H76B H 0.234651 0.328980 0.501378 0.240 Uiso 1 1 calc GR . . . .
H76C H 0.289111 0.272690 0.514010 0.240 Uiso 1 1 calc GR . . . .
C77 C 0.2924(5) 0.0666(3) 0.3873(4) 0.121(3) Uani 1 1 d . . . . .
H77 H 0.305319 0.097115 0.364034 0.146 Uiso 1 1 calc R . . . .
C78 C 0.2425(6) 0.0181(5) 0.3500(5) 0.219(5) Uani 1 1 d . . . . .
H78A H 0.231417 -0.014162 0.371260 0.328 Uiso 1 1 calc GR . . . .
H78B H 0.269832 0.002436 0.326469 0.328 Uiso 1 1 calc GR . . . .
H78C H 0.195455 0.036190 0.329430 0.328 Uiso 1 1 calc GR . . . .
C79 C 0.3648(5) 0.0373(5) 0.4166(4) 0.205(5) Uani 1 1 d . . . . .
H79A H 0.399471 0.067206 0.436648 0.308 Uiso 1 1 calc GR . . . .
H79B H 0.387304 0.018135 0.391718 0.308 Uiso 1 1 calc GR . . . .
H79C H 0.354864 0.007575 0.440541 0.308 Uiso 1 1 calc GR . . . .
C80 C 0.2666(2) 0.2638(2) 0.25667(18) 0.0514(13) Uani 1 1 d . . . . .
C81 C 0.2621(3) 0.3242(3) 0.2394(2) 0.0646(14) Uani 1 1 d . . . . .
C82 C 0.2622(3) 0.3371(3) 0.1878(2) 0.0865(19) Uani 1 1 d . . . . .
H82 H 0.259744 0.377115 0.176500 0.104 Uiso 1 1 calc R . . . .
C83 C 0.2661(4) 0.2908(3) 0.1525(2) 0.0889(14) Uani 1 1 d . . . . .
H83 H 0.267023 0.299844 0.117919 0.107 Uiso 1 1 calc R . . . .
C84 C 0.2686(4) 0.2323(3) 0.1690(2) 0.0889(14) Uani 1 1 d . . . . .
H84 H 0.269826 0.201612 0.144942 0.107 Uiso 1 1 calc R . . . .
C85 C 0.2693(3) 0.2174(3) 0.2201(2) 0.0638(14) Uani 1 1 d . . . . .
C86 C 0.2540(3) 0.3773(3) 0.2746(2) 0.0755(16) Uani 1 1 d . . . . .
H86 H 0.251124 0.361546 0.308978 0.091 Uiso 1 1 calc R . . . .
C87 C 0.3232(4) 0.4186(3) 0.2844(3) 0.104(2) Uani 1 1 d . . . . .
H87A H 0.367737 0.397658 0.305463 0.155 Uiso 1 1 calc GR . . . .
H87B H 0.314774 0.454072 0.303060 0.155 Uiso 1 1 calc GR . . . .
H87C H 0.330848 0.430031 0.250817 0.155 Uiso 1 1 calc GR . . . .
C88 C 0.1815(4) 0.4142(3) 0.2495(3) 0.113(2) Uani 1 1 d . . . . .
H88A H 0.187851 0.436382 0.219448 0.170 Uiso 1 1 calc GR . . . .
H88B H 0.172788 0.441855 0.275451 0.170 Uiso 1 1 calc GR . . . .
H88C H 0.138550 0.387384 0.237863 0.170 Uiso 1 1 calc GR . . . .
C89 C 0.2731(3) 0.1512(3) 0.2349(2) 0.0751(16) Uani 1 1 d . . . . .
H89 H 0.275393 0.147715 0.272773 0.090 Uiso 1 1 calc R . . . .
C90 C 0.2018(4) 0.1177(3) 0.2018(3) 0.107(2) Uani 1 1 d . . . . .
H90A H 0.157089 0.134350 0.208901 0.161 Uiso 1 1 calc GR . . . .
H90B H 0.205979 0.075588 0.211047 0.161 Uiso 1 1 calc GR . . . .
H90C H 0.197827 0.122109 0.164495 0.161 Uiso 1 1 calc GR . . . .
C91 C 0.3426(4) 0.1202(3) 0.2260(3) 0.111(2) Uani 1 1 d . . . . .
H91A H 0.335999 0.115977 0.188425 0.167 Uiso 1 1 calc GR . . . .
H91B H 0.348454 0.080930 0.242380 0.167 Uiso 1 1 calc GR . . . .
H91C H 0.387450 0.143979 0.241688 0.167 Uiso 1 1 calc GR . . . .
H1 H 0.499(2) 0.2193(16) 0.5008(10) 0.040(12) Uiso 1 1 d D . . . .
H4A H 0.339(2) 0.3720(14) 0.4538(14) 0.085(17) Uiso 1 1 d D . . . .
H4B H 0.3021(16) 0.3175(16) 0.4216(15) 0.075(16) Uiso 1 1 d D . . . .
H4C H 0.360(2) 0.3581(16) 0.4021(11) 0.068(16) Uiso 1 1 d D . . . .
H7A H 0.4143(19) 0.136(2) 0.358(2) 0.13(3) Uiso 1 1 d D . . . .
H7B H 0.501(2) 0.129(2) 0.365(3) 0.20(4) Uiso 1 1 d D . . . .
H7C H 0.455(3) 0.180(3) 0.3278(18) 0.17(4) Uiso 1 1 d D . . . .
H2A H 0.489(2) 0.413(2) 0.4938(16) 0.11(2) Uiso 1 1 d D . . . .
H2B H 0.523(3) 0.398(3) 0.4462(10) 0.14(3) Uiso 1 1 d D . . . .
H2C H 0.5715(13) 0.390(2) 0.5058(12) 0.079(16) Uiso 1 1 d D . . . .
H5A H 0.639(3) 0.1626(13) 0.3985(16) 0.119 Uiso 1 1 d DR . . . .
H5B H 0.673(3) 0.201(2) 0.4500(11) 0.119 Uiso 1 1 d DR . . . .
H5C H 0.640(3) 0.2332(15) 0.3949(15) 0.119 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.9346(8) . ?
Y1 Al1 3.0512(15) . ?
Y1 Al2 3.0496(17) . ?
Y1 S1 2.7996(12) . ?
Y1 N1 2.333(3) . ?
Y1 N2 2.420(3) . ?
Y1 C1 2.451(4) . ?
Y1 C2 2.563(5) . ?
Y1 C5 2.540(6) . ?
Y1 C14 2.855(4) . ?
Y1 H2B 2.54(5) . ?
Y1 H2C 2.54(4) . ?
Y1 H5B 2.60(5) . ?
Y1 H5C 2.41(5) . ?
Y2 Al1 3.0785(15) . ?
Y2 Al2 3.0686(16) . ?
Y2 S1 2.8213(13) . ?
Y2 N4 2.354(4) . ?
Y2 N5 2.377(3) . ?
Y2 C1 2.469(4) . ?
Y2 C4 2.598(5) . ?
Y2 C7 2.563(6) . ?
Y2 C53 2.840(4) . ?
Al1 C1 1.984(5) . ?
Al1 C2 2.040(6) . ?
Al1 C3 1.949(6) . ?
Al1 C4 2.093(5) . ?
Al2 C1 1.979(5) . ?
Al2 C5 2.082(6) . ?
Al2 C6 1.959(6) . ?
Al2 C7 2.070(6) . ?
Al2 H7B 2.00(8) . ?
S1 C8 1.772(5) . ?
N1 C14 1.358(5) . ?
N1 C29 1.402(5) . ?
N2 C14 1.340(5) . ?
N2 C41 1.414(5) . ?
N3 C14 1.382(5) . ?
N3 C15 1.457(5) . ?
N3 C22 1.457(5) . ?
N4 C53 1.338(5) . ?
N4 C68 1.460(7) . ?
N5 C53 1.336(5) . ?
N5 C80 1.433(6) . ?
N6 C53 1.400(5) . ?
N6 C54 1.456(6) . ?
N6 C61 1.455(6) . ?
C1 H1 0.897(18) . ?
C2 H2A 0.971(18) . ?
C2 H2B 0.957(18) . ?
C2 H2C 0.982(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.985(18) . ?
C4 H4B 1.010(17) . ?
C4 H4C 0.939(17) . ?
C5 H5A 0.993(18) . ?
C5 H5B 0.977(18) . ?
C5 H5C 0.963(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.959(18) . ?
C7 H7B 0.950(19) . ?
C7 H7C 0.943(18) . ?
C7 H7C 0.943(18) . ?
C8 C9 1.363(7) . ?
C8 C13 1.373(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.498(6) . ?
C16 C17 1.361(7) . ?
C16 C21 1.393(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.285(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.488(7) . ?
C23 C24 1.355(7) . ?
C23 C28 1.381(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.415(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.331(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.344(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(7) . ?
C29 C34 1.431(7) . ?
C30 C31 1.422(8) . ?
C30 C35 1.503(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(7) . ?
C34 C38 1.485(7) . ?
C35 H35 0.9800 . ?
C35 C36 1.509(9) . ?
C35 C37 1.506(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.546(7) . ?
C38 C40 1.534(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.433(6) . ?
C41 C46 1.395(6) . ?
C42 C43 1.388(7) . ?
C42 C47 1.501(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.348(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(7) . ?
C46 C50 1.510(7) . ?
C47 H47 0.9800 . ?
C47 C48 1.551(8) . ?
C47 C49 1.512(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.492(7) . ?
C50 C52 1.544(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.507(7) . ?
C55 C56 1.370(9) . ?
C55 C60 1.350(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.451(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.301(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.337(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.365(9) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.522(7) . ?
C62 C63 1.397(7) . ?
C62 C67 1.347(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.367(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.363(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.388(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.407(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.404(9) . ?
C68 C73 1.421(9) . ?
C69 C70 1.442(10) . ?
C69 C74 1.455(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.353(13) . ?
C71 H71 0.9300 . ?
C71 C72 1.385(14) . ?
C72 H72 0.9300 . ?
C72 C73 1.393(10) . ?
C73 C77 1.478(10) . ?
C74 H74 0.9800 . ?
C74 C75 1.542(9) . ?
C74 C76 1.550(9) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77 0.9800 . ?
C77 C78 1.556(11) . ?
C77 C79 1.474(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.405(7) . ?
C80 C85 1.413(7) . ?
C81 C82 1.377(7) . ?
C81 C86 1.523(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.394(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.360(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.371(7) . ?
C85 C89 1.513(8) . ?
C86 H86 0.9800 . ?
C86 C87 1.517(8) . ?
C86 C88 1.531(8) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89 0.9800 . ?
C89 C90 1.531(7) . ?
C89 C91 1.515(7) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Y2 Y1 H2B 78.9(11) . . ?
Y2 Y1 H2C 100.6(5) . . ?
Y2 Y1 H5B 100.8(8) . . ?
Y2 Y1 H5C 88.8(12) . . ?
Al1 Y1 Y2 50.37(3) . . ?
Al1 Y1 H2B 56.4(8) . . ?
Al1 Y1 H2C 56.0(7) . . ?
Al1 Y1 H5B 128.4(12) . . ?
Al1 Y1 H5C 137.2(11) . . ?
Al2 Y1 Y2 50.19(3) . . ?
Al2 Y1 Al1 80.50(4) . . ?
Al2 Y1 H2B 128.2(11) . . ?
Al2 Y1 H2C 134.7(9) . . ?
Al2 Y1 H5B 53.1(10) . . ?
Al2 Y1 H5C 60.7(8) . . ?
S1 Y1 Y2 45.80(3) . . ?
S1 Y1 Al1 79.79(4) . . ?
S1 Y1 Al2 83.29(4) . . ?
S1 Y1 C14 132.21(10) . . ?
S1 Y1 H2B 63.4(8) . . ?
S1 Y1 H2C 99.1(6) . . ?
S1 Y1 H5B 111.3(5) . . ?
S1 Y1 H5C 78.5(10) . . ?
N1 Y1 Y2 153.38(9) . . ?
N1 Y1 Al1 107.58(9) . . ?
N1 Y1 Al2 119.00(10) . . ?
N1 Y1 S1 157.08(10) . . ?
N1 Y1 N2 56.01(12) . . ?
N1 Y1 C1 117.17(14) . . ?
N1 Y1 C2 91.71(14) . . ?
N1 Y1 C5 103.16(17) . . ?
N1 Y1 C14 28.13(12) . . ?
N1 Y1 H2B 101.9(10) . . ?
N1 Y1 H2C 69.7(4) . . ?
N1 Y1 H5B 81.6(5) . . ?
N1 Y1 H5C 106.8(12) . . ?
N2 Y1 Y2 150.41(9) . . ?
N2 Y1 Al1 143.79(9) . . ?
N2 Y1 Al2 135.41(9) . . ?
N2 Y1 S1 105.11(9) . . ?
N2 Y1 C1 171.15(13) . . ?
N2 Y1 C2 103.20(14) . . ?
N2 Y1 C5 93.13(16) . . ?
N2 Y1 C14 27.91(12) . . ?
N2 Y1 H2B 93.0(11) . . ?
N2 Y1 H2C 88.0(8) . . ?
N2 Y1 H5B 84.0(11) . . ?
N2 Y1 H5C 77.9(10) . . ?
C1 Y1 Y2 37.07(10) . . ?
C1 Y1 Al1 40.46(11) . . ?
C1 Y1 Al2 40.35(11) . . ?
C1 Y1 S1 82.81(10) . . ?
C1 Y1 C2 81.90(16) . . ?
C1 Y1 C5 82.81(17) . . ?
C1 Y1 C14 144.83(14) . . ?
C1 Y1 H2B 94.1(10) . . ?
C1 Y1 H2C 94.7(8) . . ?
C1 Y1 H5B 89.5(11) . . ?
C1 Y1 H5C 100.2(9) . . ?
C2 Y1 Y2 79.47(11) . . ?
C2 Y1 Al1 41.48(12) . . ?
C2 Y1 Al2 121.38(12) . . ?
C2 Y1 S1 79.56(13) . . ?
C2 Y1 C14 99.38(14) . . ?
C2 Y1 H2B 21.6(4) . . ?
C2 Y1 H2C 22.2(4) . . ?
C2 Y1 H5B 165.2(10) . . ?
C2 Y1 H5C 157.4(9) . . ?
C5 Y1 Y2 82.99(13) . . ?
C5 Y1 Al1 122.98(14) . . ?
C5 Y1 Al2 42.52(14) . . ?
C5 Y1 S1 89.78(16) . . ?
C5 Y1 C2 162.33(17) . . ?
C5 Y1 C14 98.22(16) . . ?
C5 Y1 H2B 153.2(8) . . ?
C5 Y1 H2C 170.5(8) . . ?
C5 Y1 H5B 21.9(4) . . ?
C5 Y1 H5C 22.2(4) . . ?
C14 Y1 Y2 177.78(9) . . ?
C14 Y1 Al1 129.68(9) . . ?
C14 Y1 Al2 131.79(9) . . ?
C14 Y1 H2B 99.3(12) . . ?
C14 Y1 H2C 78.5(5) . . ?
C14 Y1 H5B 80.9(8) . . ?
C14 Y1 H5C 91.7(12) . . ?
H2B Y1 H2C 35.9(6) . . ?
H2B Y1 H5B 173.1(10) . . ?
H2B Y1 H5C 137.1(8) . . ?
H2C Y1 H5B 149.6(7) . . ?
H2C Y1 H5C 164.3(11) . . ?
H5B Y1 H5C 36.2(7) . . ?
Al1 Y2 Y1 49.76(3) . . ?
Al2 Y2 Y1 49.77(3) . . ?
Al2 Y2 Al1 79.77(4) . . ?
S1 Y2 Y1 45.35(3) . . ?
S1 Y2 Al1 78.99(4) . . ?
S1 Y2 Al2 82.59(4) . . ?
S1 Y2 C53 129.29(10) . . ?
N4 Y2 Y1 156.93(10) . . ?
N4 Y2 Al1 113.76(10) . . ?
N4 Y2 Al2 117.61(10) . . ?
N4 Y2 S1 156.98(10) . . ?
N4 Y2 N5 55.79(13) . . ?
N4 Y2 C1 120.30(14) . . ?
N4 Y2 C4 93.41(16) . . ?
N4 Y2 C7 101.30(17) . . ?
N4 Y2 C53 27.89(13) . . ?
N5 Y2 Y1 146.83(10) . . ?
N5 Y2 Al1 136.27(9) . . ?
N5 Y2 Al2 143.96(9) . . ?
N5 Y2 S1 101.52(10) . . ?
N5 Y2 C1 174.60(14) . . ?
N5 Y2 C4 94.08(14) . . ?
N5 Y2 C7 102.17(16) . . ?
N5 Y2 C53 27.91(12) . . ?
C1 Y2 Y1 36.75(10) . . ?
C1 Y2 Al1 40.06(11) . . ?
C1 Y2 Al2 40.06(11) . . ?
C1 Y2 S1 82.04(11) . . ?
C1 Y2 C4 82.22(15) . . ?
C1 Y2 C7 82.00(18) . . ?
C1 Y2 C53 148.00(15) . . ?
C4 Y2 Y1 82.25(11) . . ?
C4 Y2 Al1 42.21(11) . . ?
C4 Y2 Al2 121.92(11) . . ?
C4 Y2 S1 83.66(13) . . ?
C4 Y2 C53 93.83(14) . . ?
C7 Y2 Y1 80.42(13) . . ?
C7 Y2 Al1 121.38(14) . . ?
C7 Y2 Al2 41.94(14) . . ?
C7 Y2 S1 86.43(16) . . ?
C7 Y2 C4 162.38(17) . . ?
C7 Y2 C53 103.71(16) . . ?
C53 Y2 Y1 173.53(10) . . ?
C53 Y2 Al1 129.17(10) . . ?
C53 Y2 Al2 136.37(10) . . ?
Y1 Al1 Y2 79.87(4) . . ?
C1 Al1 Y1 53.29(13) . . ?
C1 Al1 Y2 53.21(12) . . ?
C1 Al1 C2 109.5(2) . . ?
C1 Al1 C4 109.67(19) . . ?
C2 Al1 Y1 56.33(15) . . ?
C2 Al1 Y2 112.10(17) . . ?
C2 Al1 C4 98.0(2) . . ?
C3 Al1 Y1 128.15(18) . . ?
C3 Al1 Y2 140.1(2) . . ?
C3 Al1 C1 116.5(2) . . ?
C3 Al1 C2 107.5(3) . . ?
C3 Al1 C4 113.9(2) . . ?
C4 Al1 Y1 116.93(16) . . ?
C4 Al1 Y2 56.53(14) . . ?
Y1 Al2 Y2 80.04(4) . . ?
Y1 Al2 H7B 125.6(16) . . ?
Y2 Al2 H7B 82.8(6) . . ?
C1 Al2 Y1 53.33(13) . . ?
C1 Al2 Y2 53.44(13) . . ?
C1 Al2 C5 108.8(2) . . ?
C1 Al2 C7 109.3(2) . . ?
C1 Al2 H7B 136.2(6) . . ?
C5 Al2 Y1 55.56(17) . . ?
C5 Al2 Y2 116.72(19) . . ?
C5 Al2 H7B 89.0(15) . . ?
C6 Al2 Y1 135.09(19) . . ?
C6 Al2 Y2 136.3(2) . . ?
C6 Al2 C1 120.2(3) . . ?
C6 Al2 C5 106.2(3) . . ?
C6 Al2 C7 109.7(3) . . ?
C6 Al2 H7B 90.3(12) . . ?
C7 Al2 Y1 113.9(2) . . ?
C7 Al2 Y2 55.86(17) . . ?
C7 Al2 C5 100.8(3) . . ?
C7 Al2 H7B 27.0(6) . . ?
Y1 S1 Y2 88.85(4) . . ?
C8 S1 Y1 118.58(16) . . ?
C8 S1 Y2 117.36(17) . . ?
C14 N1 Y1 97.8(3) . . ?
C14 N1 C29 127.9(4) . . ?
C29 N1 Y1 129.7(3) . . ?
C14 N2 Y1 94.4(3) . . ?
C14 N2 C41 132.4(4) . . ?
C41 N2 Y1 133.2(3) . . ?
C14 N3 C15 121.8(4) . . ?
C14 N3 C22 121.2(4) . . ?
C15 N3 C22 115.9(3) . . ?
C53 N4 Y2 96.7(3) . . ?
C53 N4 C68 129.5(4) . . ?
C68 N4 Y2 133.4(3) . . ?
C53 N5 Y2 95.7(3) . . ?
C53 N5 C80 128.2(4) . . ?
C80 N5 Y2 131.9(3) . . ?
C53 N6 C54 122.1(4) . . ?
C53 N6 C61 121.5(4) . . ?
C61 N6 C54 115.0(4) . . ?
Y1 C1 Y2 106.19(17) . . ?
Y1 C1 H1 120(3) . . ?
Y2 C1 H1 134(3) . . ?
Al1 C1 Y1 86.25(16) . . ?
Al1 C1 Y2 86.73(15) . . ?
Al1 C1 H1 96(3) . . ?
Al2 C1 Y1 86.32(17) . . ?
Al2 C1 Y2 86.50(16) . . ?
Al2 C1 Al1 168.2(3) . . ?
Al2 C1 H1 96(3) . . ?
Y1 C2 H2A 171(3) . . ?
Y1 C2 H2B 78(3) . . ?
Y1 C2 H2C 78(2) . . ?
Al1 C2 Y1 82.20(18) . . ?
Al1 C2 H2A 90(3) . . ?
Al1 C2 H2B 123(3) . . ?
Al1 C2 H2C 119(3) . . ?
H2A C2 H2B 110(3) . . ?
H2A C2 H2C 103(2) . . ?
H2B C2 H2C 108(2) . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Y2 C4 H4A 172(2) . . ?
Y2 C4 H4B 78(2) . . ?
Y2 C4 H4C 81(2) . . ?
Al1 C4 Y2 81.26(16) . . ?
Al1 C4 H4A 96(3) . . ?
Al1 C4 H4B 128(2) . . ?
Al1 C4 H4C 115(2) . . ?
H4A C4 H4B 99(2) . . ?
H4A C4 H4C 106(2) . . ?
H4B C4 H4C 108(2) . . ?
Y1 C5 H5A 172(3) . . ?
Y1 C5 H5B 82(3) . . ?
Y1 C5 H5C 71(3) . . ?
Al2 C5 Y1 81.92(19) . . ?
Al2 C5 H5A 95(3) . . ?
Al2 C5 H5B 108(3) . . ?
Al2 C5 H5C 131(3) . . ?
H5A C5 H5B 105(2) . . ?
H5A C5 H5C 106(2) . . ?
H5B C5 H5C 108(3) . . ?
Al2 C6 H6A 109.5 . . ?
Al2 C6 H6B 109.5 . . ?
Al2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Y2 C7 H7A 81(4) . . ?
Y2 C7 H7B 154(5) . . ?
Y2 C7 H7C 84(4) . . ?
Al2 C7 Y2 82.20(19) . . ?
Al2 C7 H7A 114(3) . . ?
Al2 C7 H7B 72(5) . . ?
Al2 C7 H7C 129(4) . . ?
H7A C7 H7B 109(3) . . ?
H7A C7 H7C 111(3) . . ?
H7B C7 H7C 112(3) . . ?
H7C C7 Y2 84(4) . . ?
H7C C7 Al2 129(4) . . ?
H7C C7 H7A 111(3) . . ?
H7C C7 H7B 112(3) . . ?
H7C C7 H7C 0(4) . . ?
C9 C8 S1 120.4(4) . . ?
C9 C8 C13 117.6(5) . . ?
C13 C8 S1 121.7(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(6) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 H13 118.5 . . ?
C12 C13 C8 123.0(5) . . ?
C12 C13 H13 118.5 . . ?
N1 C14 Y1 54.1(2) . . ?
N1 C14 N3 123.8(4) . . ?
N2 C14 Y1 57.7(2) . . ?
N2 C14 N1 111.7(4) . . ?
N2 C14 N3 124.6(4) . . ?
N3 C14 Y1 175.4(3) . . ?
N3 C15 H15A 108.0 . . ?
N3 C15 H15B 108.0 . . ?
N3 C15 C16 117.3(4) . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C17 C16 C15 123.5(5) . . ?
C17 C16 C21 117.2(5) . . ?
C21 C16 C15 119.2(5) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(6) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(7) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
N3 C22 H22A 108.1 . . ?
N3 C22 H22B 108.1 . . ?
N3 C22 C23 116.8(4) . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 C28 117.5(6) . . ?
C28 C23 C22 120.4(5) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 117.9(7) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.3(7) . . ?
C27 C28 H28 118.9 . . ?
N1 C29 C30 118.5(5) . . ?
N1 C29 C34 121.8(4) . . ?
C30 C29 C34 119.6(5) . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 C35 122.9(5) . . ?
C31 C30 C35 118.8(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.4(6) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C38 125.0(4) . . ?
C33 C34 C29 118.0(5) . . ?
C33 C34 C38 117.0(5) . . ?
C30 C35 H35 107.9 . . ?
C36 C35 C30 112.8(7) . . ?
C36 C35 H35 107.9 . . ?
C37 C35 C30 112.9(6) . . ?
C37 C35 H35 107.9 . . ?
C37 C35 C36 107.2(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.7 . . ?
C34 C38 C39 112.5(5) . . ?
C34 C38 C40 111.4(4) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C40 C38 C39 109.8(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C42 122.3(4) . . ?
C46 C41 N2 117.9(4) . . ?
C46 C41 C42 119.4(4) . . ?
C41 C42 C47 123.9(5) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 C47 117.4(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(6) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(6) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C50 123.1(4) . . ?
C45 C46 C41 118.6(5) . . ?
C45 C46 C50 118.3(5) . . ?
C42 C47 H47 107.8 . . ?
C42 C47 C48 113.4(5) . . ?
C42 C47 C49 112.9(5) . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C49 C47 C48 106.9(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.7 . . ?
C46 C50 C52 112.3(4) . . ?
C51 C50 C46 112.7(4) . . ?
C51 C50 H50 107.7 . . ?
C51 C50 C52 108.7(5) . . ?
C52 C50 H50 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 Y2 55.4(2) . . ?
N4 C53 N6 124.6(4) . . ?
N5 C53 Y2 56.4(2) . . ?
N5 C53 N4 111.7(4) . . ?
N5 C53 N6 123.6(4) . . ?
N6 C53 Y2 177.0(3) . . ?
N6 C54 H54A 108.3 . . ?
N6 C54 H54B 108.3 . . ?
N6 C54 C55 115.8(5) . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C56 C55 C54 122.4(7) . . ?
C60 C55 C54 120.0(6) . . ?
C60 C55 C56 117.6(6) . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.7(7) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 121.6 . . ?
C58 C57 C56 116.8(9) . . ?
C58 C57 H57 121.6 . . ?
C57 C58 H58 116.3 . . ?
C57 C58 C59 127.3(10) . . ?
C59 C58 H58 116.3 . . ?
C58 C59 H59 122.9 . . ?
C58 C59 C60 114.1(9) . . ?
C60 C59 H59 122.9 . . ?
C55 C60 C59 125.4(8) . . ?
C55 C60 H60 117.3 . . ?
C59 C60 H60 117.3 . . ?
N6 C61 H61A 108.3 . . ?
N6 C61 H61B 108.3 . . ?
N6 C61 C62 115.9(4) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C63 C62 C61 119.4(5) . . ?
C67 C62 C61 122.7(5) . . ?
C67 C62 C63 117.7(6) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(6) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(7) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(7) . . ?
C67 C66 H66 120.3 . . ?
C62 C67 C66 121.4(7) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C69 C68 N4 122.2(6) . . ?
C69 C68 C73 121.1(7) . . ?
C73 C68 N4 116.5(7) . . ?
C68 C69 C70 115.2(8) . . ?
C68 C69 C74 124.6(6) . . ?
C70 C69 C74 120.3(8) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 C69 122.1(11) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 H71 118.4 . . ?
C72 C71 C70 123.2(13) . . ?
C72 C71 H71 118.4 . . ?
C71 C72 H72 121.7 . . ?
C71 C72 C73 116.7(12) . . ?
C73 C72 H72 121.7 . . ?
C68 C73 C77 123.9(7) . . ?
C72 C73 C68 121.7(9) . . ?
C72 C73 C77 114.4(9) . . ?
C69 C74 H74 108.1 . . ?
C69 C74 C75 114.2(7) . . ?
C69 C74 C76 112.0(7) . . ?
C75 C74 H74 108.1 . . ?
C75 C74 C76 106.3(7) . . ?
C76 C74 H74 108.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77 106.7 . . ?
C73 C77 C78 115.5(7) . . ?
C73 C77 C79 113.3(9) . . ?
C78 C77 H77 106.7 . . ?
C79 C77 H77 106.7 . . ?
C79 C77 C78 107.4(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 N5 119.7(4) . . ?
C81 C80 C85 118.9(5) . . ?
C85 C80 N5 121.1(5) . . ?
C80 C81 C86 123.1(5) . . ?
C82 C81 C80 119.6(5) . . ?
C82 C81 C86 117.2(5) . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.7(6) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.5(6) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 119.1 . . ?
C85 C84 C83 121.8(6) . . ?
C85 C84 H84 119.1 . . ?
C80 C85 C89 122.6(5) . . ?
C84 C85 C80 119.4(6) . . ?
C84 C85 C89 118.0(5) . . ?
C81 C86 H86 108.5 . . ?
C81 C86 C87 110.4(5) . . ?
C87 C86 H86 108.5 . . ?
C88 C86 C81 111.8(5) . . ?
C88 C86 H86 108.5 . . ?
C88 C86 C87 109.0(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89 108.7 . . ?
C85 C89 C90 110.8(5) . . ?
C85 C89 C91 112.2(5) . . ?
C90 C89 H89 108.7 . . ?
C90 C89 C91 107.7(5) . . ?
C91 C89 H89 108.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 1211.6 7.9 toluene
2 0.000 0.500 1.000 1211.6 7.9 toluene
3 0.159 0.089 0.959 10.7 0.0 ?
4 0.159 0.411 0.459 10.7 0.0 ?
5 0.841 0.589 0.541 10.7 0.0 ?
6 0.841 0.911 0.041 10.7 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_80522c_a
_database_code_depnum_ccdc_archive 'CCDC 2262169'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H72 Al2 N3 Y'
_chemical_formula_sum            'C47 H72 Al2 N3 Y'
_chemical_formula_weight         821.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Y Y -0.4641 1.6216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0717(3)
_cell_length_b                   12.1069(3)
_cell_length_c                   36.4308(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4883.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.82
_cell_measurement_theta_min      3.346
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1397 before and 0.0689 after correction. The Ratio of minimum to maximum transmission is 0.6818. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            29693
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        52.985
_diffrn_reflns_theta_max         52.985
_diffrn_reflns_theta_min         3.630
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7743
_reflns_number_total             8569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.079
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00059(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8569
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+2.5311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. 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) groups
3. Restrained distances
 C5-H5B = C5-H5A = C5-H5C = C6-H6B = C6-H6A = C6-H6C
 0.98 with sigma of 0.02
 H6B-H6C
 1.6 with sigma of 0.02
 H6A-H6C
 1.6 with sigma of 0.02
 H6A-H6B
 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
 H5B-H5A
 1.6 with sigma of 0.02
 C6-H6C
 0.98 with sigma of 0.02
 C1-H1C = C1-H1B = C1-H1A = C2-H2C = C2-H2B = C2-H2A
 0.98 with sigma of 0.02
 H6C-H6A \\sim H6A-H6B
 with sigma of 0.02
 H6A-H6B \\sim H6B-H6C
 with sigma of 0.02
 H6B-H6C \\sim H6C-H6A
 with sigma of 0.02
 H5A-H5B \\sim H5B-H5C
 with sigma of 0.02
 H5B-H5C \\sim H5C-H5A
 with sigma of 0.02
 H5C-H5A \\sim H5A-H5B
 with sigma of 0.02
 H6A-C5 \\sim C5-H6B
 with sigma of 0.02
 H6A-C5 \\sim C5-H6C
 with sigma of 0.02
 H6B-C5 \\sim C5-H6C
 with sigma of 0.02
 H5B-C6 \\sim C6-H5C
 with sigma of 0.02
 H5B-C6 \\sim C6-H5A
 with sigma of 0.02
 H5A-C6 \\sim C6-H5C
 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C41(H41A,H41B)
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)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), 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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.83304(4) 0.66336(4) 0.37472(2) 0.02987(17) Uani 1 1 d . . . . .
Al1 Al 1.00201(17) 0.75932(15) 0.43365(5) 0.0362(4) Uani 1 1 d . . . . .
Al2 Al 0.89160(19) 0.8112(2) 0.30282(6) 0.0538(6) Uani 1 1 d . . . . .
C1 C 0.8155(6) 0.7541(6) 0.43784(19) 0.0406(14) Uani 1 1 d D . . . .
C2 C 1.0470(6) 0.6292(6) 0.3994(2) 0.0450(16) Uani 1 1 d D . . . .
C3 C 1.0756(7) 0.7374(7) 0.4825(2) 0.0517(18) Uani 1 1 d . . . . .
H3A H 1.157252 0.768635 0.482683 0.078 Uiso 1 1 calc GR . . . .
H3B H 1.079734 0.658217 0.487990 0.078 Uiso 1 1 calc GR . . . .
H3C H 1.026298 0.774450 0.501176 0.078 Uiso 1 1 calc GR . . . .
C4 C 1.0473(7) 0.9012(6) 0.4109(2) 0.0525(18) Uani 1 1 d . . . . .
H4A H 0.984900 0.956360 0.416054 0.079 Uiso 1 1 calc GR . . . .
H4B H 1.054994 0.891415 0.384272 0.079 Uiso 1 1 calc GR . . . .
H4C H 1.124682 0.926163 0.420984 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.7936(6) 0.8544(8) 0.3462(2) 0.059(2) Uani 1 1 d D . . . .
C6 C 0.9225(5) 0.6712(6) 0.31877(15) 0.0380(14) Uani 1 1 d D . . . .
C7 C 0.7897(8) 0.8170(10) 0.2596(2) 0.080(3) Uani 1 1 d . . . . .
H7A H 0.823824 0.769564 0.240416 0.121 Uiso 1 1 calc GR . . . .
H7B H 0.785426 0.893253 0.250606 0.121 Uiso 1 1 calc GR . . . .
H7C H 0.708399 0.791249 0.265856 0.121 Uiso 1 1 calc GR . . . .
C8 C 1.0422(8) 0.8949(10) 0.2992(3) 0.081(3) Uani 1 1 d . . . . .
H8A H 1.093299 0.878432 0.320480 0.121 Uiso 1 1 calc GR . . . .
H8B H 1.024064 0.974122 0.298670 0.121 Uiso 1 1 calc GR . . . .
H8C H 1.084773 0.874119 0.276652 0.121 Uiso 1 1 calc GR . . . .
C9 C 0.6455(5) 0.5088(4) 0.38239(13) 0.0282(12) Uani 1 1 d . . . . .
C10 C 0.5387(5) 0.6626(6) 0.34960(16) 0.0347(12) Uani 1 1 d . . . . .
C11 C 0.5164(6) 0.6249(6) 0.31354(19) 0.0483(17) Uani 1 1 d . . . . .
C12 C 0.4357(8) 0.6902(10) 0.2923(2) 0.078(3) Uani 1 1 d . . . . .
H12 H 0.419022 0.669106 0.267668 0.093 Uiso 1 1 calc R . . . .
C13 C 0.3800(8) 0.7850(9) 0.3067(3) 0.079(3) Uani 1 1 d . . . . .
H13 H 0.327011 0.827721 0.291878 0.094 Uiso 1 1 calc R . . . .
C14 C 0.4020(7) 0.8141(8) 0.3408(3) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.362556 0.877764 0.350246 0.078 Uiso 1 1 calc R . . . .
C15 C 0.4792(6) 0.7570(6) 0.3637(2) 0.0439(16) Uani 1 1 d . . . . .
C16 C 0.4874(6) 0.7902(6) 0.4038(2) 0.0481(17) Uani 1 1 d . . . . .
H16 H 0.547293 0.740536 0.416071 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3661(7) 0.7740(8) 0.4225(3) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.310026 0.831670 0.414377 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.376425 0.778435 0.449155 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.333488 0.701325 0.415948 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.5292(8) 0.9090(7) 0.4092(3) 0.071(3) Uani 1 1 d . . . . .
H18A H 0.608430 0.919009 0.397695 0.106 Uiso 1 1 calc GR . . . .
H18B H 0.535100 0.925110 0.435496 0.106 Uiso 1 1 calc GR . . . .
H18C H 0.470799 0.959393 0.397840 0.106 Uiso 1 1 calc GR . . . .
C19 C 0.5704(8) 0.5214(7) 0.2977(2) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.607817 0.479835 0.318491 0.070 Uiso 1 1 calc R . . . .
C20 C 0.4754(11) 0.4458(10) 0.2807(3) 0.090(3) Uani 1 1 d . . . . .
H20A H 0.412639 0.429794 0.298873 0.135 Uiso 1 1 calc GR . . . .
H20B H 0.513581 0.376697 0.272850 0.135 Uiso 1 1 calc GR . . . .
H20C H 0.439047 0.482463 0.259390 0.135 Uiso 1 1 calc GR . . . .
C21 C 0.6699(14) 0.5465(11) 0.2707(4) 0.120(5) Uani 1 1 d . . . . .
H21A H 0.636488 0.586600 0.249694 0.180 Uiso 1 1 calc GR . . . .
H21B H 0.706354 0.477254 0.262277 0.180 Uiso 1 1 calc GR . . . .
H21C H 0.731626 0.591952 0.282717 0.180 Uiso 1 1 calc GR . . . .
C22 C 0.8187(5) 0.3885(5) 0.40425(16) 0.0305(12) Uani 1 1 d . . . . .
C23 C 0.8825(6) 0.3180(5) 0.38065(18) 0.0427(15) Uani 1 1 d . . . . .
C24 C 0.9387(7) 0.2245(6) 0.3958(2) 0.0510(18) Uani 1 1 d . . . . .
H24 H 0.979917 0.174298 0.380197 0.061 Uiso 1 1 calc R . . . .
C25 C 0.9352(7) 0.2046(6) 0.4327(2) 0.0496(17) Uani 1 1 d . . . . .
H25 H 0.974940 0.141497 0.442373 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8745(6) 0.2750(6) 0.45599(19) 0.0414(15) Uani 1 1 d . . . . .
H26 H 0.872138 0.259919 0.481571 0.050 Uiso 1 1 calc R . . . .
C27 C 0.8163(5) 0.3686(5) 0.44212(16) 0.0319(13) Uani 1 1 d . . . . .
C28 C 0.7559(6) 0.4466(5) 0.46964(16) 0.0341(13) Uani 1 1 d . . . . .
H28 H 0.707247 0.501847 0.455543 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6720(7) 0.3880(6) 0.49625(18) 0.0487(16) Uani 1 1 d . . . . .
H29A H 0.610779 0.346825 0.482455 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.632264 0.442601 0.512018 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.718809 0.336745 0.511447 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.8523(7) 0.5088(6) 0.49113(19) 0.0524(18) Uani 1 1 d . . . . .
H30A H 0.897488 0.456672 0.506460 0.079 Uiso 1 1 calc GR . . . .
H30B H 0.813718 0.564389 0.506778 0.079 Uiso 1 1 calc GR . . . .
H30C H 0.907619 0.545232 0.473995 0.079 Uiso 1 1 calc GR . . . .
C31 C 0.8899(8) 0.3350(8) 0.3398(2) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.855976 0.409701 0.334190 0.077 Uiso 1 1 calc R . . . .
C32 C 0.8131(14) 0.2494(15) 0.3196(3) 0.130(5) Uani 1 1 d . . . . .
H32A H 0.836192 0.175117 0.327586 0.194 Uiso 1 1 calc GR . . . .
H32B H 0.826439 0.256348 0.293059 0.194 Uiso 1 1 calc GR . . . .
H32C H 0.727583 0.262004 0.325051 0.194 Uiso 1 1 calc GR . . . .
C33 C 1.0178(10) 0.3320(11) 0.3257(3) 0.099(4) Uani 1 1 d . . . . .
H33A H 1.068823 0.379358 0.341038 0.148 Uiso 1 1 calc GR . . . .
H33B H 1.019646 0.358664 0.300307 0.148 Uiso 1 1 calc GR . . . .
H33C H 1.048082 0.255983 0.326586 0.148 Uiso 1 1 calc GR . . . .
C34 C 0.4249(5) 0.4772(5) 0.39014(18) 0.0360(14) Uani 1 1 d . . . . .
H34A H 0.376561 0.436490 0.371732 0.043 Uiso 1 1 calc R . . . .
H34B H 0.423201 0.556409 0.383365 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3663(5) 0.4636(5) 0.42739(19) 0.0365(14) Uani 1 1 d . . . . .
C36 C 0.2515(6) 0.4168(6) 0.4296(2) 0.0479(18) Uani 1 1 d . . . . .
H36 H 0.212139 0.388345 0.408466 0.058 Uiso 1 1 calc R . . . .
C37 C 0.1953(7) 0.4130(7) 0.4647(3) 0.064(2) Uani 1 1 d . . . . .
H37 H 0.117223 0.381012 0.466806 0.077 Uiso 1 1 calc R . . . .
C38 C 0.2486(9) 0.4531(8) 0.4950(3) 0.068(3) Uani 1 1 d . . . . .
H38 H 0.208700 0.448929 0.518056 0.082 Uiso 1 1 calc R . . . .
C39 C 0.3615(8) 0.5001(7) 0.4925(2) 0.060(2) Uani 1 1 d . . . . .
H39 H 0.399760 0.528263 0.513930 0.072 Uiso 1 1 calc R . . . .
C40 C 0.4186(6) 0.5064(6) 0.45934(19) 0.0457(16) Uani 1 1 d . . . . .
H40 H 0.495588 0.540735 0.457921 0.055 Uiso 1 1 calc R . . . .
C41 C 0.5683(6) 0.3192(5) 0.39686(19) 0.0394(14) Uani 1 1 d . . . . .
H41A H 0.577172 0.310624 0.423751 0.047 Uiso 1 1 calc R . . . .
H41B H 0.644278 0.293783 0.385321 0.047 Uiso 1 1 calc R . . . .
C42 C 0.4660(6) 0.2459(5) 0.38391(19) 0.0402(15) Uani 1 1 d . . . . .
C43 C 0.3925(7) 0.1955(5) 0.4094(2) 0.0483(18) Uani 1 1 d . . . . .
H43 H 0.408033 0.206458 0.434779 0.058 Uiso 1 1 calc R . . . .
C44 C 0.2959(7) 0.1289(7) 0.3989(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.246252 0.094988 0.416957 0.071 Uiso 1 1 calc R . . . .
C45 C 0.2741(8) 0.1134(7) 0.3638(3) 0.068(3) Uani 1 1 d . . . . .
H45 H 0.208645 0.067500 0.356638 0.081 Uiso 1 1 calc R . . . .
C46 C 0.3443(10) 0.1623(10) 0.3372(2) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.325860 0.151393 0.311991 0.100 Uiso 1 1 calc R . . . .
C47 C 0.4445(9) 0.2295(9) 0.3474(2) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.495113 0.261938 0.329350 0.083 Uiso 1 1 calc R . . . .
N1 N 0.7654(4) 0.4864(4) 0.38830(13) 0.0282(10) Uani 1 1 d . . . . .
N2 N 0.6333(4) 0.6138(4) 0.37105(14) 0.0293(10) Uani 1 1 d . . . . .
N3 N 0.5515(4) 0.4376(4) 0.38842(14) 0.0313(11) Uani 1 1 d . . . . .
H1A H 0.825(7) 0.777(6) 0.4633(9) 0.047 Uiso 1 1 d DR . . . .
H1B H 0.768(6) 0.687(4) 0.4420(19) 0.047 Uiso 1 1 d DR . . . .
H1C H 0.771(6) 0.806(5) 0.4231(17) 0.047 Uiso 1 1 d DR . . . .
H2A H 1.009(6) 0.556(3) 0.400(2) 0.047 Uiso 1 1 d DR . . . .
H2B H 1.123(4) 0.606(6) 0.4109(18) 0.047 Uiso 1 1 d DR . . . .
H2C H 1.083(6) 0.640(6) 0.3747(11) 0.047 Uiso 1 1 d DR . . . .
H6A H 0.879(3) 0.615(3) 0.3022(12) 0.047 Uiso 1 1 d DR . . . .
H6B H 0.997(3) 0.683(3) 0.3025(12) 0.047 Uiso 1 1 d DR . . . .
H6C H 0.958(4) 0.616(3) 0.3367(8) 0.047 Uiso 1 1 d DR . . . .
H5A H 0.781(4) 0.906(3) 0.3259(9) 0.047 Uiso 1 1 d DR . . . .
H5B H 0.837(3) 0.887(3) 0.3656(10) 0.047 Uiso 1 1 d DR . . . .
H5C H 0.714(3) 0.826(3) 0.3540(13) 0.047 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Al1 3.0756(19) . ?
Y1 Al2 3.238(2) . ?
Y1 C1 2.556(7) . ?
Y1 C2 2.567(7) . ?
Y1 C5 2.573(9) . ?
Y1 C6 2.268(5) . ?
Y1 C9 2.809(6) . ?
Y1 N1 2.323(5) . ?
Y1 N2 2.296(4) . ?
Y1 H1B 2.57(7) . ?
Y1 H1C 2.56(7) . ?
Y1 H2A 2.52(8) . ?
Y1 H6C 2.04(4) . ?
Y1 H5C 2.49(4) . ?
Al1 C1 2.072(7) . ?
Al1 C2 2.071(7) . ?
Al1 C3 1.976(7) . ?
Al1 C4 1.972(8) . ?
Al2 C5 1.988(8) . ?
Al2 C6 1.825(7) . ?
Al2 C7 1.939(9) . ?
Al2 C8 1.956(9) . ?
Al2 H6B 1.95(3) . ?
Al2 H5A 1.88(4) . ?
C1 H1A 0.97(3) . ?
C1 H1B 0.98(3) . ?
C1 H1C 0.96(3) . ?
C2 H2A 0.98(3) . ?
C2 H2B 0.98(3) . ?
C2 H2C 0.99(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.98(2) . ?
C5 H5B 0.94(2) . ?
C5 H5C 0.99(2) . ?
C6 H6A 1.02(2) . ?
C6 H6B 1.03(2) . ?
C6 H6C 1.013(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.371(7) . ?
C9 N2 1.343(7) . ?
C9 N3 1.370(7) . ?
C10 C11 1.412(9) . ?
C10 C15 1.415(10) . ?
C10 N2 1.433(7) . ?
C11 C12 1.422(11) . ?
C11 C19 1.505(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.316(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(10) . ?
C15 C16 1.519(11) . ?
C16 H16 1.0000 . ?
C16 C17 1.518(11) . ?
C16 C18 1.524(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.525(13) . ?
C19 C21 1.507(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.403(8) . ?
C22 C27 1.401(8) . ?
C22 N1 1.446(7) . ?
C23 C24 1.405(9) . ?
C23 C31 1.505(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(9) . ?
C27 C28 1.531(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.519(9) . ?
C28 C30 1.523(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.530(18) . ?
C31 C33 1.507(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.513(9) . ?
C34 N3 1.482(8) . ?
C35 C36 1.395(9) . ?
C35 C40 1.400(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.423(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.342(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(10) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.515(9) . ?
C41 N3 1.477(8) . ?
C42 C43 1.377(10) . ?
C42 C47 1.364(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.316(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.426(14) . ?
C47 H47 0.9500 . ?

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 Al2 103.53(6) . . ?
Al1 Y1 H1B 57.5(11) . . ?
Al1 Y1 H1C 55.0(13) . . ?
Al1 Y1 H2A 58.0(12) . . ?
Al1 Y1 H6C 99.5(13) . . ?
Al1 Y1 H5C 103.5(10) . . ?
Al2 Y1 H1B 139.9(11) . . ?
Al2 Y1 H1C 103.6(11) . . ?
Al2 Y1 H2A 115.1(14) . . ?
Al2 Y1 H6C 58.0(6) . . ?
Al2 Y1 H5C 54.8(8) . . ?
C1 Y1 Al1 41.92(16) . . ?
C1 Y1 Al2 120.37(17) . . ?
C1 Y1 C2 79.9(2) . . ?
C1 Y1 C5 87.9(3) . . ?
C1 Y1 C9 98.07(19) . . ?
C1 Y1 H1B 21.9(7) . . ?
C1 Y1 H1C 21.7(7) . . ?
C1 Y1 H2A 87.4(16) . . ?
C1 Y1 H6C 141.4(13) . . ?
C1 Y1 H5C 83.8(11) . . ?
C2 Y1 Al1 41.86(16) . . ?
C2 Y1 Al2 100.82(19) . . ?
C2 Y1 C5 116.3(2) . . ?
C2 Y1 C9 122.7(2) . . ?
C2 Y1 H1B 86.7(15) . . ?
C2 Y1 H1C 96.5(12) . . ?
C2 Y1 H2A 22.2(7) . . ?
C2 Y1 H6C 64.2(10) . . ?
C2 Y1 H5C 136.3(7) . . ?
C5 Y1 Al1 92.58(19) . . ?
C5 Y1 Al2 37.87(19) . . ?
C5 Y1 C9 120.91(19) . . ?
C5 Y1 H1B 103.6(13) . . ?
C5 Y1 H1C 67.9(9) . . ?
C5 Y1 H2A 138.0(8) . . ?
C5 Y1 H6C 95.3(7) . . ?
C5 Y1 H5C 22.4(5) . . ?
C6 Y1 Al1 110.24(17) . . ?
C6 Y1 Al2 33.14(18) . . ?
C6 Y1 C1 145.5(2) . . ?
C6 Y1 C2 85.3(2) . . ?
C6 Y1 C5 71.0(3) . . ?
C6 Y1 C9 116.1(2) . . ?
C6 Y1 N1 111.8(2) . . ?
C6 Y1 N2 112.3(2) . . ?
C6 Y1 H1B 167.0(9) . . ?
C6 Y1 H1C 134.9(14) . . ?
C6 Y1 H2A 90.5(16) . . ?
C6 Y1 H6C 26.5(5) . . ?
C6 Y1 H5C 85.8(9) . . ?
C9 Y1 Al1 129.18(11) . . ?
C9 Y1 Al2 126.64(11) . . ?
C9 Y1 H1B 76.9(8) . . ?
C9 Y1 H1C 100.7(16) . . ?
C9 Y1 H2A 101.1(8) . . ?
C9 Y1 H6C 112.6(14) . . ?
C9 Y1 H5C 99.6(6) . . ?
N1 Y1 Al1 113.32(12) . . ?
N1 Y1 Al2 138.31(13) . . ?
N1 Y1 C1 100.4(2) . . ?
N1 Y1 C2 94.3(2) . . ?
N1 Y1 C5 149.4(2) . . ?
N1 Y1 C9 29.08(16) . . ?
N1 Y1 H1B 79.1(8) . . ?
N1 Y1 H1C 113.0(14) . . ?
N1 Y1 H2A 72.3(7) . . ?
N1 Y1 H6C 96.1(11) . . ?
N1 Y1 H5C 128.6(6) . . ?
N2 Y1 Al1 136.50(13) . . ?
N2 Y1 Al2 106.88(13) . . ?
N2 Y1 C1 95.2(2) . . ?
N2 Y1 C2 150.1(2) . . ?
N2 Y1 C5 92.7(2) . . ?
N2 Y1 C9 28.30(16) . . ?
N2 Y1 N1 57.36(16) . . ?
N2 Y1 H1B 79.3(12) . . ?
N2 Y1 H1C 87.7(16) . . ?
N2 Y1 H2A 129.3(8) . . ?
N2 Y1 H6C 122.9(13) . . ?
N2 Y1 H5C 71.3(6) . . ?
H1B Y1 H1C 36.3(15) . . ?
H1B Y1 H2A 86(2) . . ?
H1B Y1 H6C 150.3(18) . . ?
H1B Y1 H5C 92.9(18) . . ?
H1C Y1 H2A 107.8(17) . . ?
H1C Y1 H6C 147(2) . . ?
H1C Y1 H5C 62.1(12) . . ?
H2A Y1 H6C 64.8(18) . . ?
H2A Y1 H5C 158.4(10) . . ?
H6C Y1 H5C 112.1(10) . . ?
C1 Al1 Y1 55.49(19) . . ?
C2 Al1 Y1 55.8(2) . . ?
C2 Al1 C1 105.1(3) . . ?
C3 Al1 Y1 146.0(2) . . ?
C3 Al1 C1 109.9(3) . . ?
C3 Al1 C2 110.0(3) . . ?
C4 Al1 Y1 101.0(2) . . ?
C4 Al1 C1 108.2(3) . . ?
C4 Al1 C2 110.4(3) . . ?
C4 Al1 C3 113.0(3) . . ?
Y1 Al2 H6B 71.6(9) . . ?
Y1 Al2 H5A 81.1(8) . . ?
C5 Al2 Y1 52.6(3) . . ?
C5 Al2 H6B 122.9(11) . . ?
C5 Al2 H5A 29.2(7) . . ?
C6 Al2 Y1 42.80(18) . . ?
C6 Al2 C5 95.4(3) . . ?
C6 Al2 C7 113.7(4) . . ?
C6 Al2 C8 110.1(4) . . ?
C6 Al2 H6B 31.5(8) . . ?
C6 Al2 H5A 123.2(9) . . ?
C7 Al2 Y1 124.1(3) . . ?
C7 Al2 C5 108.6(4) . . ?
C7 Al2 C8 115.0(4) . . ?
C7 Al2 H6B 112.0(15) . . ?
C7 Al2 H5A 87.7(12) . . ?
C8 Al2 Y1 120.8(3) . . ?
C8 Al2 C5 112.5(4) . . ?
C8 Al2 H6B 84.2(11) . . ?
C8 Al2 H5A 105.8(15) . . ?
H6B Al2 H5A 152.1(13) . . ?
Y1 C1 H1A 166(5) . . ?
Y1 C1 H1B 80(4) . . ?
Y1 C1 H1C 80(4) . . ?
Al1 C1 Y1 82.6(2) . . ?
Al1 C1 H1A 87(5) . . ?
Al1 C1 H1B 125(4) . . ?
Al1 C1 H1C 116(4) . . ?
H1A C1 H1B 98(6) . . ?
H1A C1 H1C 114(6) . . ?
H1B C1 H1C 111(6) . . ?
Y1 C2 H2A 76(5) . . ?
Y1 C2 H2B 171(4) . . ?
Y1 C2 H2C 92(4) . . ?
Al1 C2 Y1 82.3(2) . . ?
Al1 C2 H2A 125(4) . . ?
Al1 C2 H2B 99(4) . . ?
Al1 C2 H2C 123(4) . . ?
H2A C2 H2B 96(6) . . ?
H2A C2 H2C 108(6) . . ?
H2B C2 H2C 94(6) . . ?
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 . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Y1 C5 H5A 154(3) . . ?
Y1 C5 H5B 89(3) . . ?
Y1 C5 H5C 74(3) . . ?
Al2 C5 Y1 89.5(4) . . ?
Al2 C5 H5A 69(2) . . ?
Al2 C5 H5B 116(3) . . ?
Al2 C5 H5C 129(3) . . ?
H5A C5 H5B 112(3) . . ?
H5A C5 H5C 108(3) . . ?
H5B C5 H5C 112(3) . . ?
Y1 C6 H6A 107(3) . . ?
Y1 C6 H6B 151(3) . . ?
Y1 C6 H6C 64(2) . . ?
Al2 C6 Y1 104.1(3) . . ?
Al2 C6 H6A 110(2) . . ?
Al2 C6 H6B 81(2) . . ?
Al2 C6 H6C 153(3) . . ?
H6A C6 H6B 97(2) . . ?
H6A C6 H6C 97(2) . . ?
H6B C6 H6C 98(2) . . ?
Al2 C7 H7A 109.5 . . ?
Al2 C7 H7B 109.5 . . ?
Al2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al2 C8 H8A 109.5 . . ?
Al2 C8 H8B 109.5 . . ?
Al2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 Y1 55.4(3) . . ?
N2 C9 Y1 54.1(3) . . ?
N2 C9 N1 109.5(5) . . ?
N2 C9 N3 124.6(5) . . ?
N3 C9 Y1 175.7(4) . . ?
N3 C9 N1 125.8(5) . . ?
C11 C10 C15 121.1(6) . . ?
C11 C10 N2 120.1(6) . . ?
C15 C10 N2 118.3(5) . . ?
C10 C11 C12 115.9(8) . . ?
C10 C11 C19 123.8(6) . . ?
C12 C11 C19 120.2(7) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(9) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(8) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.5(9) . . ?
C15 C14 H14 118.3 . . ?
C10 C15 C16 122.4(5) . . ?
C14 C15 C10 118.3(7) . . ?
C14 C15 C16 119.0(7) . . ?
C15 C16 H16 108.0 . . ?
C15 C16 C18 113.1(7) . . ?
C17 C16 C15 110.1(6) . . ?
C17 C16 H16 108.0 . . ?
C17 C16 C18 109.5(6) . . ?
C18 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19 107.0 . . ?
C11 C19 C20 112.5(8) . . ?
C11 C19 C21 111.9(8) . . ?
C20 C19 H19 107.0 . . ?
C21 C19 H19 107.0 . . ?
C21 C19 C20 111.2(8) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 117.3(5) . . ?
C27 C22 C23 120.6(5) . . ?
C27 C22 N1 121.9(5) . . ?
C22 C23 C24 118.2(6) . . ?
C22 C23 C31 123.4(6) . . ?
C24 C23 C31 118.4(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C28 123.2(5) . . ?
C26 C27 C22 119.1(6) . . ?
C26 C27 C28 117.7(5) . . ?
C27 C28 H28 108.1 . . ?
C29 C28 C27 113.4(5) . . ?
C29 C28 H28 108.1 . . ?
C29 C28 C30 109.3(5) . . ?
C30 C28 C27 109.6(5) . . ?
C30 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 107.8 . . ?
C23 C31 C32 110.7(8) . . ?
C23 C31 C33 112.6(8) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 110.0(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
N3 C34 H34A 108.7 . . ?
N3 C34 H34B 108.7 . . ?
N3 C34 C35 114.1(5) . . ?
C36 C35 C34 119.2(6) . . ?
C36 C35 C40 118.6(7) . . ?
C40 C35 C34 121.9(6) . . ?
C35 C36 H36 121.2 . . ?
C35 C36 C37 117.7(8) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.3(7) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(8) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(8) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.6(7) . . ?
C39 C40 H40 119.2 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
N3 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
N3 C41 C42 114.2(5) . . ?
C43 C42 C41 119.5(6) . . ?
C47 C42 C41 121.2(7) . . ?
C47 C42 C43 119.3(7) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(8) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(9) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(8) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(8) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 118.2(9) . . ?
C42 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C9 N1 Y1 95.5(3) . . ?
C9 N1 C22 128.4(5) . . ?
C22 N1 Y1 135.2(4) . . ?
C9 N2 Y1 97.6(3) . . ?
C9 N2 C10 129.1(5) . . ?
C10 N2 Y1 128.9(4) . . ?
C9 N3 C34 121.4(5) . . ?
C9 N3 C41 123.2(5) . . ?
C41 N3 C34 115.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_51214a
_database_code_depnum_ccdc_archive 'CCDC 2189944'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C92 H119 Al2 N7 S Y2'
_chemical_formula_sum            'C92 H119 Al2 N7 S Y2'
_chemical_formula_weight         1586.77
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   69.627(11)
_cell_length_b                   13.874(2)
_cell_length_c                   21.791(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.943(3)
_cell_angle_gamma                90
_cell_volume                     20793(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         0.592
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10582
_reflns_number_total             18380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         18380
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.011
_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)+(0.1644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2649
_refine_special_details          ?
_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. Restrained distances
 C3-H3C = C3-H3A = C3-H3B
 0.96 with sigma of 0.02
 H3C-H3A = H3A-H3B = H3B-H3C
 1.57 with sigma of 0.02
 C6-H6A = C6-H6B = C6-H6C
 0.96 with sigma of 0.02
 H6A-H6B = H6B-H6C = H6C-H6A
 1.57 with sigma of 0.02
 C8-H8A = C8-H8B = C8-H8C
 0.96 with sigma of 0.02
 H8A-H8B = H8B-H8C = H8C-H8A
 1.57 with sigma of 0.02
3. Rigid bond restraints
 C58, C59
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C28)
Uanis(C59) = Uanis(C60)
Uanis(C83) = Uanis(C84)
5.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C48(H48), C51(H51), C75(H75), C78(H78), C87(H87), C90(H90)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C23(H23A,H23B), C55(H55A,H55B), C62(H62A,H62B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C44(H44), C45(H45), C46(H46), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C71(H71), C72(H72), C73(H73), C83(H83), C84(H84), C85(H85)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60492(2) 0.14735(4) 0.23216(3) 0.04059(19) Uani 1 1 d . . . . .
Y2 Y 0.65830(2) 0.28827(4) 0.24465(3) 0.04295(19) Uani 1 1 d . . . . .
Al1 Al 0.61382(3) 0.37676(14) 0.22937(11) 0.0570(5) Uani 1 1 d . . . . .
Al2 Al 0.65527(3) 0.21686(16) 0.10080(10) 0.0629(6) Uani 1 1 d . . . . .
C1 C 0.63314(8) 0.0884(4) 0.1742(3) 0.0429(14) Uani 1 1 d . . . . .
C2 C 0.64397(9) 0.1574(4) 0.1731(3) 0.0459(15) Uani 1 1 d . . . . .
C3 C 0.67681(12) 0.3033(7) 0.1458(4) 0.073(2) Uani 1 1 d D . . . .
C4 C 0.63543(14) 0.2895(6) 0.0458(4) 0.092(3) Uani 1 1 d . . . . .
H4A H 0.640700 0.310647 0.009887 0.138 Uiso 1 1 calc GR . . . .
H4B H 0.631518 0.344481 0.067550 0.138 Uiso 1 1 calc GR . . . .
H4C H 0.624369 0.248895 0.032969 0.138 Uiso 1 1 calc GR . . . .
C5 C 0.66790(13) 0.1184(8) 0.0569(4) 0.107(3) Uani 1 1 d . . . . .
H5A H 0.660317 0.060322 0.054100 0.160 Uiso 1 1 calc GR . . . .
H5B H 0.680652 0.105565 0.079245 0.160 Uiso 1 1 calc GR . . . .
H5C H 0.668952 0.140874 0.015932 0.160 Uiso 1 1 calc GR . . . .
C6 C 0.59742(10) 0.2981(5) 0.1617(3) 0.0588(19) Uani 1 1 d D . . . .
C7 C 0.59843(12) 0.4805(6) 0.2581(5) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.605803 0.539257 0.261154 0.141 Uiso 1 1 calc GR . . . .
H7B H 0.595237 0.464231 0.298117 0.141 Uiso 1 1 calc GR . . . .
H7C H 0.586680 0.489027 0.229083 0.141 Uiso 1 1 calc GR . . . .
C8 C 0.63592(12) 0.4333(6) 0.1903(4) 0.071(2) Uani 1 1 d D . . . .
C9 C 0.62054(10) -0.0727(4) 0.1669(3) 0.0491(15) Uani 1 1 d . . . . .
C10 C 0.63758(11) -0.1114(5) 0.1501(3) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.648160 -0.071882 0.146856 0.079 Uiso 1 1 calc R . . . .
C11 C 0.63842(16) -0.2069(7) 0.1388(5) 0.095(3) Uani 1 1 d . . . . .
H11 H 0.649851 -0.231793 0.128165 0.114 Uiso 1 1 calc R . . . .
C12 C 0.6241(2) -0.2659(7) 0.1421(5) 0.116(4) Uani 1 1 d . . . . .
H12 H 0.625462 -0.331212 0.134329 0.140 Uiso 1 1 calc R . . . .
C13 C 0.60613(19) -0.2296(7) 0.1578(5) 0.109(4) Uani 1 1 d . . . . .
H13 H 0.595579 -0.270210 0.159238 0.131 Uiso 1 1 calc R . . . .
C14 C 0.60506(12) -0.1312(5) 0.1707(3) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.593751 -0.105598 0.181863 0.084 Uiso 1 1 calc R . . . .
C15 C 0.57416(9) 0.0660(5) 0.2801(3) 0.0454(14) Uani 1 1 d . . . . .
C16 C 0.56157(9) -0.0323(5) 0.3613(3) 0.0562(17) Uani 1 1 d . . . . .
H16A H 0.567691 0.015317 0.390509 0.067 Uiso 1 1 calc R . . . .
H16B H 0.569887 -0.088789 0.364643 0.067 Uiso 1 1 calc R . . . .
C17 C 0.54166(10) -0.0606(6) 0.3795(3) 0.0604(18) Uani 1 1 d . . . . .
C18 C 0.52838(13) 0.0076(7) 0.3867(5) 0.094(3) Uani 1 1 d . . . . .
H18 H 0.530626 0.072432 0.379745 0.113 Uiso 1 1 calc R . . . .
C19 C 0.51040(15) -0.0253(11) 0.4059(6) 0.130(4) Uani 1 1 d . . . . .
H19 H 0.501035 0.019886 0.412185 0.156 Uiso 1 1 calc R . . . .
C20 C 0.50701(15) -0.1165(12) 0.4145(5) 0.110(4) Uani 1 1 d . . . . .
H20 H 0.495234 -0.135016 0.425992 0.132 Uiso 1 1 calc R . . . .
C21 C 0.52012(15) -0.1832(8) 0.4070(4) 0.089(3) Uani 1 1 d . . . . .
H21 H 0.517739 -0.248089 0.413305 0.106 Uiso 1 1 calc R . . . .
C22 C 0.53759(11) -0.1530(6) 0.3895(3) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.546861 -0.199338 0.384404 0.080 Uiso 1 1 calc R . . . .
C23 C 0.54514(10) -0.0370(5) 0.2507(3) 0.0622(19) Uani 1 1 d . . . . .
H23A H 0.546298 -0.008886 0.210707 0.075 Uiso 1 1 calc R . . . .
H23B H 0.532404 -0.020132 0.260237 0.075 Uiso 1 1 calc R . . . .
C24 C 0.54633(11) -0.1438(5) 0.2456(3) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.56438(13) -0.1953(7) 0.2560(4) 0.086(3) Uani 1 1 d . . . . .
H25 H 0.576099 -0.162575 0.266086 0.103 Uiso 1 1 calc R . . . .
C26 C 0.56404(18) -0.2950(8) 0.2507(6) 0.118(4) Uani 1 1 d . . . . .
H26 H 0.575475 -0.330254 0.260495 0.141 Uiso 1 1 calc R . . . .
C27 C 0.5467(3) -0.3418(9) 0.2308(7) 0.157(5) Uani 1 1 d . . . . .
H27 H 0.546627 -0.408298 0.225483 0.189 Uiso 1 1 calc R . . . .
C28 C 0.5282(3) -0.2886(8) 0.2179(7) 0.157(5) Uani 1 1 d . . . . .
H28 H 0.516635 -0.319914 0.202835 0.189 Uiso 1 1 calc R . . . .
C29 C 0.52865(14) -0.1931(7) 0.2287(4) 0.093(3) Uani 1 1 d . . . . .
H29 H 0.517025 -0.158922 0.224826 0.112 Uiso 1 1 calc R . . . .
C30 C 0.55501(8) 0.1382(5) 0.1853(3) 0.0460(15) Uani 1 1 d . . . . .
C31 C 0.54139(9) 0.1992(5) 0.2066(3) 0.0558(17) Uani 1 1 d . . . . .
C32 C 0.52553(11) 0.2280(6) 0.1658(4) 0.082(2) Uani 1 1 d . . . . .
H32 H 0.516389 0.267830 0.179823 0.098 Uiso 1 1 calc R . . . .
C33 C 0.52269(12) 0.1998(7) 0.1045(5) 0.087(3) Uani 1 1 d . . . . .
H33 H 0.511658 0.219441 0.077782 0.105 Uiso 1 1 calc R . . . .
C34 C 0.53630(11) 0.1424(7) 0.0833(4) 0.087(3) Uani 1 1 d . . . . .
H34 H 0.534712 0.126229 0.041354 0.104 Uiso 1 1 calc R . . . .
C35 C 0.55223(10) 0.1084(6) 0.1224(3) 0.0617(18) Uani 1 1 d . . . . .
C36 C 0.54490(10) 0.2429(5) 0.2722(4) 0.0654(19) Uani 1 1 d . . . . .
H36 H 0.553359 0.198145 0.298667 0.078 Uiso 1 1 calc R . . . .
C37 C 0.52655(12) 0.2530(7) 0.3000(4) 0.085(3) Uani 1 1 d . . . . .
H37A H 0.529804 0.266270 0.343651 0.128 Uiso 1 1 calc GR . . . .
H37B H 0.519236 0.194214 0.294148 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.518909 0.305066 0.280076 0.128 Uiso 1 1 calc GR . . . .
C38 C 0.55586(17) 0.3386(8) 0.2727(6) 0.132(5) Uani 1 1 d . . . . .
H38A H 0.548374 0.383238 0.245043 0.198 Uiso 1 1 calc GR . . . .
H38B H 0.568203 0.327975 0.259425 0.198 Uiso 1 1 calc GR . . . .
H38C H 0.557881 0.364569 0.314061 0.198 Uiso 1 1 calc GR . . . .
C39 C 0.56574(12) 0.0426(7) 0.0976(3) 0.084(3) Uani 1 1 d . . . . .
H39 H 0.576742 0.029502 0.130454 0.101 Uiso 1 1 calc R . . . .
C40 C 0.55583(17) -0.0558(8) 0.0758(5) 0.130(4) Uani 1 1 d . . . . .
H40A H 0.548352 -0.078397 0.106359 0.194 Uiso 1 1 calc GR . . . .
H40B H 0.565642 -0.102405 0.070633 0.194 Uiso 1 1 calc GR . . . .
H40C H 0.547415 -0.046731 0.036897 0.194 Uiso 1 1 calc GR . . . .
C41 C 0.57345(16) 0.0887(11) 0.0430(5) 0.140(5) Uani 1 1 d . . . . .
H41A H 0.563150 0.093370 0.008314 0.210 Uiso 1 1 calc GR . . . .
H41B H 0.583762 0.049793 0.031702 0.210 Uiso 1 1 calc GR . . . .
H41C H 0.578315 0.151943 0.054496 0.210 Uiso 1 1 calc GR . . . .
C42 C 0.60049(9) 0.0576(5) 0.3770(3) 0.0465(15) Uani 1 1 d . . . . .
C43 C 0.61215(9) -0.0242(5) 0.3859(3) 0.0537(17) Uani 1 1 d . . . . .
C44 C 0.62027(10) -0.0444(6) 0.4480(3) 0.0607(18) Uani 1 1 d . . . . .
H44 H 0.627380 -0.100982 0.456161 0.073 Uiso 1 1 calc R . . . .
C45 C 0.61833(10) 0.0131(6) 0.4957(3) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.624358 -0.002211 0.535666 0.084 Uiso 1 1 calc R . . . .
C46 C 0.60740(11) 0.0946(6) 0.4853(3) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.605800 0.133975 0.518645 0.079 Uiso 1 1 calc R . . . .
C47 C 0.59839(9) 0.1208(5) 0.4247(3) 0.0475(15) Uani 1 1 d . . . . .
C48 C 0.61729(10) -0.0854(5) 0.3347(3) 0.0634(19) Uani 1 1 d . . . . .
H48 H 0.608265 -0.069060 0.296966 0.076 Uiso 1 1 calc R . . . .
C49 C 0.61610(16) -0.1959(6) 0.3442(5) 0.111(4) Uani 1 1 d . . . . .
H49A H 0.625155 -0.214569 0.380037 0.167 Uiso 1 1 calc GR . . . .
H49B H 0.619240 -0.228549 0.308194 0.167 Uiso 1 1 calc GR . . . .
H49C H 0.603163 -0.213014 0.350239 0.167 Uiso 1 1 calc GR . . . .
C50 C 0.63781(12) -0.0580(9) 0.3234(4) 0.115(4) Uani 1 1 d . . . . .
H50A H 0.637082 -0.003017 0.296302 0.173 Uiso 1 1 calc GR . . . .
H50B H 0.643479 -0.111193 0.304435 0.173 Uiso 1 1 calc GR . . . .
H50C H 0.645715 -0.042520 0.362240 0.173 Uiso 1 1 calc GR . . . .
C51 C 0.58742(12) 0.2133(6) 0.4159(3) 0.071(2) Uani 1 1 d . . . . .
H51 H 0.582650 0.218929 0.371286 0.085 Uiso 1 1 calc R . . . .
C52 C 0.56914(12) 0.2173(6) 0.4492(6) 0.104(3) Uani 1 1 d . . . . .
H52A H 0.559236 0.175633 0.428209 0.155 Uiso 1 1 calc GR . . . .
H52B H 0.564317 0.282218 0.448437 0.155 Uiso 1 1 calc GR . . . .
H52C H 0.572625 0.196622 0.491526 0.155 Uiso 1 1 calc GR . . . .
C53 C 0.60008(14) 0.3009(6) 0.4337(5) 0.095(3) Uani 1 1 d . . . . .
H53A H 0.604967 0.298885 0.477368 0.142 Uiso 1 1 calc GR . . . .
H53B H 0.592525 0.358345 0.424280 0.142 Uiso 1 1 calc GR . . . .
H53C H 0.610779 0.300780 0.410703 0.142 Uiso 1 1 calc GR . . . .
C54 C 0.69018(8) 0.3318(4) 0.3354(3) 0.0441(14) Uani 1 1 d . . . . .
C55 C 0.72343(9) 0.2765(4) 0.3818(4) 0.0604(19) Uani 1 1 d . . . . .
H55A H 0.729823 0.275985 0.424675 0.072 Uiso 1 1 calc R . . . .
H55B H 0.717990 0.212839 0.372552 0.072 Uiso 1 1 calc R . . . .
C56 C 0.73803(10) 0.2940(5) 0.3422(5) 0.070(2) Uani 1 1 d . . . . .
C57 C 0.73306(14) 0.3136(6) 0.2808(6) 0.093(3) Uani 1 1 d . . . . .
H57 H 0.719895 0.319331 0.265321 0.111 Uiso 1 1 calc R . . . .
C58 C 0.7463(2) 0.3258(8) 0.2389(8) 0.145(5) Uani 1 1 d . U . . .
H58 H 0.742174 0.336641 0.196755 0.174 Uiso 1 1 calc R . . . .
C59 C 0.7673(2) 0.3203(9) 0.2663(9) 0.163(7) Uani 1 1 d . U . . .
H59 H 0.776997 0.327503 0.241845 0.196 Uiso 1 1 calc R . . . .
C60 C 0.7716(2) 0.3043(9) 0.3287(9) 0.163(7) Uani 1 1 d . . . . .
H60 H 0.784616 0.304850 0.346530 0.196 Uiso 1 1 calc R . . . .
C61 C 0.75781(11) 0.2870(6) 0.3679(6) 0.094(3) Uani 1 1 d . . . . .
H61 H 0.761605 0.271523 0.409581 0.112 Uiso 1 1 calc R . . . .
C62 C 0.71336(9) 0.4467(4) 0.3947(3) 0.0585(18) Uani 1 1 d . . . . .
H62A H 0.702155 0.482741 0.403457 0.070 Uiso 1 1 calc R . . . .
H62B H 0.718070 0.477893 0.360067 0.070 Uiso 1 1 calc R . . . .
C63 C 0.72917(10) 0.4515(5) 0.4513(3) 0.0560(17) Uani 1 1 d . . . . .
C64 C 0.72508(13) 0.4342(6) 0.5092(4) 0.083(2) Uani 1 1 d . . . . .
H64 H 0.712556 0.417413 0.514966 0.100 Uiso 1 1 calc R . . . .
C65 C 0.74006(17) 0.4420(7) 0.5603(4) 0.102(3) Uani 1 1 d . . . . .
H65 H 0.737581 0.428269 0.600117 0.123 Uiso 1 1 calc R . . . .
C66 C 0.75848(17) 0.4703(8) 0.5513(7) 0.118(4) Uani 1 1 d . . . . .
H66 H 0.768392 0.475319 0.585065 0.142 Uiso 1 1 calc R . . . .
C67 C 0.76200(14) 0.4899(7) 0.4951(7) 0.115(4) Uani 1 1 d . . . . .
H67 H 0.774416 0.509020 0.489536 0.138 Uiso 1 1 calc R . . . .
C68 C 0.74740(11) 0.4825(6) 0.4436(4) 0.074(2) Uani 1 1 d . . . . .
H68 H 0.749996 0.498508 0.404296 0.089 Uiso 1 1 calc R . . . .
C69 C 0.67841(9) 0.5028(5) 0.3133(3) 0.0529(16) Uani 1 1 d . . . . .
C70 C 0.66858(10) 0.5445(5) 0.3572(4) 0.068(2) Uani 1 1 d . . . . .
C71 C 0.66731(13) 0.6455(6) 0.3597(5) 0.088(3) Uani 1 1 d . . . . .
H71 H 0.660906 0.673965 0.389448 0.106 Uiso 1 1 calc R . . . .
C72 C 0.67514(14) 0.7015(6) 0.3200(6) 0.101(4) Uani 1 1 d . . . . .
H72 H 0.673811 0.768147 0.321535 0.121 Uiso 1 1 calc R . . . .
C73 C 0.68505(15) 0.6609(6) 0.2773(5) 0.092(3) Uani 1 1 d . . . . .
H73 H 0.690818 0.700530 0.250914 0.111 Uiso 1 1 calc R . . . .
C74 C 0.68670(11) 0.5606(5) 0.2723(4) 0.068(2) Uani 1 1 d . . . . .
C75 C 0.65878(14) 0.4854(6) 0.4028(5) 0.091(3) Uani 1 1 d . . . . .
H75 H 0.659878 0.417403 0.391663 0.110 Uiso 1 1 calc R . . . .
C76 C 0.66800(16) 0.4960(12) 0.4695(5) 0.150(5) Uani 1 1 d . . . . .
H76A H 0.678845 0.452710 0.478115 0.225 Uiso 1 1 calc GR . . . .
H76B H 0.658628 0.480879 0.496033 0.225 Uiso 1 1 calc GR . . . .
H76C H 0.672421 0.561079 0.476946 0.225 Uiso 1 1 calc GR . . . .
C77 C 0.63667(14) 0.5088(9) 0.3973(5) 0.125(4) Uani 1 1 d . . . . .
H77A H 0.630153 0.456481 0.414289 0.187 Uiso 1 1 calc GR . . . .
H77B H 0.631272 0.517568 0.354425 0.187 Uiso 1 1 calc GR . . . .
H77C H 0.634988 0.566786 0.419958 0.187 Uiso 1 1 calc GR . . . .
C78 C 0.69764(12) 0.5242(6) 0.2245(4) 0.076(2) Uani 1 1 d . . . . .
H78 H 0.697218 0.453710 0.226524 0.091 Uiso 1 1 calc R . . . .
C79 C 0.68885(17) 0.5535(8) 0.1551(5) 0.120(4) Uani 1 1 d . . . . .
H79A H 0.674942 0.547824 0.149444 0.180 Uiso 1 1 calc GR . . . .
H79B H 0.693939 0.511358 0.126611 0.180 Uiso 1 1 calc GR . . . .
H79C H 0.692360 0.618798 0.147544 0.180 Uiso 1 1 calc GR . . . .
C80 C 0.72019(13) 0.5540(7) 0.2335(5) 0.098(3) Uani 1 1 d . . . . .
H80A H 0.721447 0.621700 0.242351 0.146 Uiso 1 1 calc GR . . . .
H80B H 0.725373 0.540005 0.196168 0.146 Uiso 1 1 calc GR . . . .
H80C H 0.727228 0.518112 0.267425 0.146 Uiso 1 1 calc GR . . . .
C81 C 0.68729(8) 0.1520(4) 0.3480(3) 0.0461(15) Uani 1 1 d . . . . .
C82 C 0.68239(9) 0.1384(5) 0.4074(4) 0.0602(19) Uani 1 1 d . . . . .
C83 C 0.68390(11) 0.0442(5) 0.4328(5) 0.083(2) Uani 1 1 d . . . . .
H83 H 0.680209 0.034698 0.471581 0.100 Uiso 1 1 calc R . . . .
C84 C 0.69025(11) -0.0307(6) 0.4045(5) 0.083(2) Uani 1 1 d . . . . .
H84 H 0.691393 -0.090690 0.423829 0.100 Uiso 1 1 calc R . . . .
C85 C 0.69517(11) -0.0191(5) 0.3463(5) 0.084(3) Uani 1 1 d . . . . .
H85 H 0.699377 -0.072626 0.326323 0.101 Uiso 1 1 calc R . . . .
C86 C 0.69407(10) 0.0724(5) 0.3150(4) 0.071(2) Uani 1 1 d . . . . .
C87 C 0.67434(11) 0.2151(6) 0.4456(4) 0.072(2) Uani 1 1 d . . . . .
H87 H 0.673517 0.275641 0.422232 0.086 Uiso 1 1 calc R . . . .
C88 C 0.68873(14) 0.2301(8) 0.5078(5) 0.105(3) Uani 1 1 d . . . . .
H88A H 0.683048 0.273667 0.534152 0.157 Uiso 1 1 calc GR . . . .
H88B H 0.700718 0.256608 0.498807 0.157 Uiso 1 1 calc GR . . . .
H88C H 0.691216 0.169283 0.528511 0.157 Uiso 1 1 calc GR . . . .
C89 C 0.65417(11) 0.1910(8) 0.4599(4) 0.097(3) Uani 1 1 d . . . . .
H89A H 0.646316 0.166144 0.423154 0.145 Uiso 1 1 calc GR . . . .
H89B H 0.648255 0.248170 0.473217 0.145 Uiso 1 1 calc GR . . . .
H89C H 0.655222 0.143379 0.492195 0.145 Uiso 1 1 calc GR . . . .
C90 C 0.70093(18) 0.0861(7) 0.2527(5) 0.117(4) Uani 1 1 d . . . . .
H90 H 0.697798 0.151744 0.237743 0.141 Uiso 1 1 calc R . . . .
C91 C 0.72374(14) 0.0707(7) 0.2606(6) 0.115(4) Uani 1 1 d . . . . .
H91A H 0.730108 0.117151 0.289496 0.172 Uiso 1 1 calc GR . . . .
H91B H 0.728032 0.078691 0.221136 0.172 Uiso 1 1 calc GR . . . .
H91C H 0.726888 0.006863 0.275988 0.172 Uiso 1 1 calc GR . . . .
C92 C 0.69014(16) 0.0129(10) 0.2058(6) 0.150(6) Uani 1 1 d . . . . .
H92A H 0.692989 -0.051426 0.220699 0.225 Uiso 1 1 calc GR . . . .
H92B H 0.694363 0.020797 0.166222 0.225 Uiso 1 1 calc GR . . . .
H92C H 0.676389 0.024062 0.201486 0.225 Uiso 1 1 calc GR . . . .
N1 N 0.61867(8) 0.0275(4) 0.1785(2) 0.0511(13) Uani 1 1 d . . . . .
N2 N 0.57256(7) 0.1100(4) 0.2244(2) 0.0439(12) Uani 1 1 d . . . . .
N3 N 0.59188(6) 0.0848(3) 0.3134(2) 0.0388(11) Uani 1 1 d . . . . .
N4 N 0.56012(7) 0.0066(4) 0.2984(2) 0.0489(13) Uani 1 1 d . . . . .
N5 N 0.67868(6) 0.3998(3) 0.3061(2) 0.0412(11) Uani 1 1 d . . . . .
N6 N 0.68386(7) 0.2439(3) 0.3154(3) 0.0479(13) Uani 1 1 d . . . . .
N7 N 0.70711(7) 0.3474(3) 0.3761(2) 0.0508(13) Uani 1 1 d . . . . .
S1 S 0.62781(2) 0.27063(12) 0.30333(7) 0.0480(4) Uani 1 1 d . . . . .
H3A H 0.6729(8) 0.358(3) 0.169(2) 0.06(2) Uiso 1 1 d D . . . .
H3B H 0.6842(10) 0.326(4) 0.115(3) 0.13(4) Uiso 1 1 d D . . . .
H3C H 0.6850(9) 0.262(4) 0.174(2) 0.11(3) Uiso 1 1 d D . . . .
H8A H 0.6288(8) 0.473(4) 0.158(2) 0.07(2) Uiso 1 1 d D . . . .
H8B H 0.6446(10) 0.474(4) 0.217(3) 0.21(6) Uiso 1 1 d D . . . .
H8C H 0.6439(10) 0.390(4) 0.169(3) 0.11(3) Uiso 1 1 d D . . . .
H6A H 0.5943(7) 0.349(3) 0.130(2) 0.07(2) Uiso 1 1 d D . . . .
H6B H 0.5845(4) 0.272(3) 0.166(2) 0.048(17) Uiso 1 1 d D . . . .
H6C H 0.6040(8) 0.248(3) 0.141(3) 0.11(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Al1 3.245(2) . ?
Y1 C1 2.627(6) . ?
Y1 C6 2.598(6) . ?
Y1 C15 2.765(6) . ?
Y1 N1 2.323(5) . ?
Y1 N2 2.293(5) . ?
Y1 N3 2.283(4) . ?
Y1 S1 2.6651(16) . ?
Y1 H6B 2.54(5) . ?
Y1 H6C 2.42(6) . ?
Y2 Al1 3.299(2) . ?
Y2 Al2 3.263(2) . ?
Y2 C2 2.499(6) . ?
Y2 C3 2.685(8) . ?
Y2 C8 2.703(8) . ?
Y2 C54 2.799(6) . ?
Y2 N5 2.368(4) . ?
Y2 N6 2.252(5) . ?
Y2 S1 2.6539(17) . ?
Y2 H3A 2.29(5) . ?
Y2 H8C 2.27(6) . ?
Al1 C6 2.036(7) . ?
Al1 C7 1.955(8) . ?
Al1 C8 2.028(8) . ?
Al1 S1 2.286(3) . ?
Al2 C2 2.041(6) . ?
Al2 C3 2.048(8) . ?
Al2 C4 1.961(9) . ?
Al2 C5 1.953(9) . ?
C1 C2 1.221(8) . ?
C1 N1 1.329(8) . ?
C3 H3A 0.965(19) . ?
C3 H3B 0.962(19) . ?
C3 H3C 0.963(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.988(19) . ?
C6 H6B 0.984(18) . ?
C6 H6C 0.973(19) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.971(19) . ?
C8 H8B 0.96(2) . ?
C8 H8C 0.985(19) . ?
C9 C10 1.402(9) . ?
C9 C14 1.362(9) . ?
C9 N1 1.422(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.350(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.301(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.437(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(12) . ?
C14 H14 0.9300 . ?
C15 N2 1.345(7) . ?
C15 N3 1.356(7) . ?
C15 N4 1.385(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.551(9) . ?
C16 N4 1.460(8) . ?
C17 C18 1.349(11) . ?
C17 C22 1.337(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.454(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.306(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.327(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(11) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.490(10) . ?
C23 N4 1.482(8) . ?
C24 C25 1.433(11) . ?
C24 C29 1.406(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.47(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.345(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.404(9) . ?
C30 C35 1.414(9) . ?
C30 N2 1.432(7) . ?
C31 C32 1.365(10) . ?
C31 C36 1.536(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(10) . ?
C35 C39 1.473(10) . ?
C36 H36 0.9800 . ?
C36 C37 1.504(10) . ?
C36 C38 1.530(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.570(13) . ?
C39 C41 1.521(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.392(9) . ?
C42 C47 1.384(8) . ?
C42 N3 1.471(7) . ?
C43 C44 1.413(9) . ?
C43 C48 1.489(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.334(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.362(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.418(9) . ?
C47 C51 1.491(10) . ?
C48 H48 0.9800 . ?
C48 C49 1.552(12) . ?
C48 C50 1.535(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9800 . ?
C51 C52 1.561(11) . ?
C51 C53 1.516(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N5 1.334(7) . ?
C54 N6 1.345(7) . ?
C54 N7 1.378(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.453(11) . ?
C55 N7 1.493(8) . ?
C56 C57 1.356(13) . ?
C56 C61 1.407(11) . ?
C57 H57 0.9300 . ?
C57 C58 1.403(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.49(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.37(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.401(16) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.521(9) . ?
C62 N7 1.483(7) . ?
C63 C64 1.358(10) . ?
C63 C68 1.374(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.407(12) . ?
C65 H65 0.9300 . ?
C65 C66 1.384(15) . ?
C66 H66 0.9300 . ?
C66 C67 1.314(16) . ?
C67 H67 0.9300 . ?
C67 C68 1.395(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.387(10) . ?
C69 C74 1.391(10) . ?
C69 N5 1.438(8) . ?
C70 C71 1.405(11) . ?
C70 C75 1.528(12) . ?
C71 H71 0.9300 . ?
C71 C72 1.341(14) . ?
C72 H72 0.9300 . ?
C72 C73 1.363(14) . ?
C73 H73 0.9300 . ?
C73 C74 1.402(11) . ?
C74 C78 1.473(11) . ?
C75 H75 0.9800 . ?
C75 C76 1.502(13) . ?
C75 C77 1.559(12) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9800 . ?
C78 C79 1.592(12) . ?
C78 C80 1.605(11) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.400(9) . ?
C81 C86 1.437(10) . ?
C81 N6 1.462(8) . ?
C82 C83 1.417(10) . ?
C82 C87 1.511(11) . ?
C83 H83 0.9300 . ?
C83 C84 1.319(12) . ?
C84 H84 0.9300 . ?
C84 C85 1.375(12) . ?
C85 H85 0.9300 . ?
C85 C86 1.438(11) . ?
C86 C90 1.520(13) . ?
C87 H87 0.9800 . ?
C87 C88 1.569(12) . ?
C87 C89 1.522(10) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90 0.9800 . ?
C90 C91 1.585(13) . ?
C90 C92 1.550(14) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?

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 H6B 54.0(9) . . ?
Al1 Y1 H6C 52.9(12) . . ?
C1 Y1 Al1 97.88(14) . . ?
C1 Y1 C15 137.37(19) . . ?
C1 Y1 S1 93.18(14) . . ?
C1 Y1 H6B 109.4(9) . . ?
C1 Y1 H6C 73.3(6) . . ?
C6 Y1 Al1 38.83(16) . . ?
C6 Y1 C1 93.6(2) . . ?
C6 Y1 C15 117.1(2) . . ?
C6 Y1 S1 82.78(16) . . ?
C6 Y1 H6B 22.0(4) . . ?
C6 Y1 H6C 22.0(5) . . ?
C15 Y1 Al1 124.67(13) . . ?
C15 Y1 H6B 95.5(5) . . ?
C15 Y1 H6C 128.5(13) . . ?
N1 Y1 Al1 126.69(14) . . ?
N1 Y1 C1 30.35(18) . . ?
N1 Y1 C6 109.8(2) . . ?
N1 Y1 C15 107.59(18) . . ?
N1 Y1 S1 119.75(14) . . ?
N1 Y1 H6B 116.0(11) . . ?
N1 Y1 H6C 87.9(5) . . ?
N2 Y1 Al1 114.15(13) . . ?
N2 Y1 C1 133.97(18) . . ?
N2 Y1 C6 91.95(19) . . ?
N2 Y1 C15 28.98(16) . . ?
N2 Y1 N1 106.16(18) . . ?
N2 Y1 S1 132.85(13) . . ?
N2 Y1 H6B 69.9(5) . . ?
N2 Y1 H6C 99.9(13) . . ?
N3 Y1 Al1 119.20(13) . . ?
N3 Y1 C1 132.22(18) . . ?
N3 Y1 C6 134.2(2) . . ?
N3 Y1 C15 29.23(16) . . ?
N3 Y1 N1 111.28(18) . . ?
N3 Y1 N2 57.73(16) . . ?
N3 Y1 S1 93.83(12) . . ?
N3 Y1 H6B 116.5(7) . . ?
N3 Y1 H6C 153.2(9) . . ?
S1 Y1 Al1 44.17(5) . . ?
S1 Y1 C15 118.07(13) . . ?
S1 Y1 H6B 97.1(10) . . ?
S1 Y1 H6C 92.3(14) . . ?
H6B Y1 H6C 36.8(7) . . ?
Al1 Y2 H3A 106.7(12) . . ?
Al1 Y2 H8C 52.9(14) . . ?
Al2 Y2 Al1 95.54(6) . . ?
Al2 Y2 H3A 53.3(11) . . ?
Al2 Y2 H8C 62.4(9) . . ?
C2 Y2 Al1 85.99(15) . . ?
C2 Y2 Al2 38.71(15) . . ?
C2 Y2 C3 75.6(2) . . ?
C2 Y2 C8 96.9(2) . . ?
C2 Y2 C54 142.52(19) . . ?
C2 Y2 S1 87.83(15) . . ?
C2 Y2 H3A 91.9(11) . . ?
C2 Y2 H8C 84.8(17) . . ?
C3 Y2 Al1 116.8(2) . . ?
C3 Y2 Al2 38.76(16) . . ?
C3 Y2 C8 84.6(3) . . ?
C3 Y2 C54 97.1(2) . . ?
C3 Y2 H3A 20.5(6) . . ?
C3 Y2 H8C 65.4(11) . . ?
C8 Y2 Al1 37.88(17) . . ?
C8 Y2 Al2 81.8(2) . . ?
C8 Y2 C54 119.3(2) . . ?
C8 Y2 H3A 70.1(11) . . ?
C8 Y2 H8C 20.6(7) . . ?
C54 Y2 Al1 128.30(13) . . ?
C54 Y2 Al2 132.04(13) . . ?
C54 Y2 H3A 91.5(15) . . ?
C54 Y2 H8C 126(2) . . ?
N5 Y2 Al1 106.53(11) . . ?
N5 Y2 Al2 133.22(13) . . ?
N5 Y2 C2 166.83(18) . . ?
N5 Y2 C3 94.7(2) . . ?
N5 Y2 C8 90.9(2) . . ?
N5 Y2 C54 28.38(16) . . ?
N5 Y2 S1 104.00(12) . . ?
N5 Y2 H3A 80.7(13) . . ?
N5 Y2 H8C 99.3(19) . . ?
N6 Y2 Al1 143.16(14) . . ?
N6 Y2 Al2 120.07(14) . . ?
N6 Y2 C2 115.17(19) . . ?
N6 Y2 C3 98.3(2) . . ?
N6 Y2 C8 147.6(2) . . ?
N6 Y2 C54 28.33(17) . . ?
N6 Y2 N5 56.71(16) . . ?
N6 Y2 S1 104.54(14) . . ?
N6 Y2 H3A 102.6(14) . . ?
N6 Y2 H8C 151(2) . . ?
S1 Y2 Al1 43.50(5) . . ?
S1 Y2 Al2 119.85(5) . . ?
S1 Y2 C3 155.97(18) . . ?
S1 Y2 C8 80.22(18) . . ?
S1 Y2 C54 106.59(13) . . ?
S1 Y2 H3A 150.1(12) . . ?
S1 Y2 H8C 96.3(15) . . ?
H3A Y2 H8C 54(2) . . ?
Y1 Al1 Y2 79.18(5) . . ?
C6 Al1 Y1 53.16(18) . . ?
C6 Al1 Y2 106.6(2) . . ?
C6 Al1 S1 107.1(2) . . ?
C7 Al1 Y1 126.9(3) . . ?
C7 Al1 Y2 142.6(3) . . ?
C7 Al1 C6 110.7(4) . . ?
C7 Al1 C8 109.8(4) . . ?
C7 Al1 S1 116.3(3) . . ?
C8 Al1 Y1 123.1(3) . . ?
C8 Al1 Y2 54.9(2) . . ?
C8 Al1 C6 106.3(3) . . ?
C8 Al1 S1 106.1(2) . . ?
S1 Al1 Y1 54.32(6) . . ?
S1 Al1 Y2 53.05(6) . . ?
C2 Al2 Y2 49.96(17) . . ?
C2 Al2 C3 102.1(3) . . ?
C3 Al2 Y2 55.2(2) . . ?
C4 Al2 Y2 111.4(3) . . ?
C4 Al2 C2 111.1(4) . . ?
C4 Al2 C3 112.7(4) . . ?
C5 Al2 Y2 135.7(3) . . ?
C5 Al2 C2 110.6(4) . . ?
C5 Al2 C3 107.0(4) . . ?
C5 Al2 C4 112.8(4) . . ?
C2 C1 Y1 106.0(4) . . ?
C2 C1 N1 167.6(6) . . ?
N1 C1 Y1 62.1(3) . . ?
Al2 C2 Y2 91.3(2) . . ?
C1 C2 Y2 138.2(5) . . ?
C1 C2 Al2 130.2(5) . . ?
Y2 C3 H3A 56(3) . . ?
Y2 C3 H3B 164(4) . . ?
Y2 C3 H3C 75(4) . . ?
Al2 C3 Y2 86.1(3) . . ?
Al2 C3 H3A 118(4) . . ?
Al2 C3 H3B 107(5) . . ?
Al2 C3 H3C 106(5) . . ?
H3A C3 H3B 109(3) . . ?
H3A C3 H3C 108(3) . . ?
H3B C3 H3C 109(3) . . ?
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 . . ?
Al2 C5 H5A 109.5 . . ?
Al2 C5 H5B 109.5 . . ?
Al2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Y1 C6 H6A 172(3) . . ?
Y1 C6 H6B 76(3) . . ?
Y1 C6 H6C 69(3) . . ?
Al1 C6 Y1 88.0(2) . . ?
Al1 C6 H6A 99(3) . . ?
Al1 C6 H6B 123(3) . . ?
Al1 C6 H6C 117(4) . . ?
H6A C6 H6B 103(2) . . ?
H6A C6 H6C 105(3) . . ?
H6B C6 H6C 107(3) . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Y2 C8 H8A 159(3) . . ?
Y2 C8 H8B 85(4) . . ?
Y2 C8 H8C 54(4) . . ?
Al1 C8 Y2 87.2(3) . . ?
Al1 C8 H8A 101(4) . . ?
Al1 C8 H8B 115(6) . . ?
Al1 C8 H8C 119(5) . . ?
H8A C8 H8B 108(3) . . ?
H8A C8 H8C 105(3) . . ?
H8B C8 H8C 108(3) . . ?
C10 C9 N1 121.7(6) . . ?
C14 C9 C10 119.8(6) . . ?
C14 C9 N1 118.5(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(8) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.3 . . ?
C12 C11 C10 123.5(9) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(9) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.7(9) . . ?
C14 C13 H13 121.2 . . ?
C9 C14 C13 120.2(9) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 Y1 55.7(3) . . ?
N2 C15 N3 109.7(5) . . ?
N2 C15 N4 124.5(5) . . ?
N3 C15 Y1 55.3(3) . . ?
N3 C15 N4 125.7(5) . . ?
N4 C15 Y1 167.2(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
N4 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
N4 C16 C17 113.6(5) . . ?
C18 C17 C16 120.5(7) . . ?
C22 C17 C16 120.3(7) . . ?
C22 C17 C18 119.1(7) . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.7(9) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(11) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(10) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(10) . . ?
C22 C21 H21 121.0 . . ?
C17 C22 C21 123.2(9) . . ?
C17 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N4 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
N4 C23 C24 114.6(6) . . ?
C25 C24 C23 122.8(6) . . ?
C29 C24 C23 116.5(8) . . ?
C29 C24 C25 120.6(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(9) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(12) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(12) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.8(13) . . ?
C29 C28 H28 121.1 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.3(12) . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C35 119.9(6) . . ?
C31 C30 N2 121.7(6) . . ?
C35 C30 N2 118.2(5) . . ?
C30 C31 C36 121.9(6) . . ?
C32 C31 C30 118.7(7) . . ?
C32 C31 C36 119.1(7) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(8) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(7) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.5(8) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C39 122.5(6) . . ?
C34 C35 C30 118.5(7) . . ?
C34 C35 C39 119.0(7) . . ?
C31 C36 H36 107.0 . . ?
C37 C36 C31 113.0(6) . . ?
C37 C36 H36 107.0 . . ?
C37 C36 C38 111.7(7) . . ?
C38 C36 C31 110.9(7) . . ?
C38 C36 H36 107.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 108.5 . . ?
C35 C39 C40 112.0(7) . . ?
C35 C39 C41 110.5(8) . . ?
C40 C39 H39 108.5 . . ?
C41 C39 H39 108.5 . . ?
C41 C39 C40 108.7(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N3 118.9(5) . . ?
C47 C42 C43 122.6(5) . . ?
C47 C42 N3 118.1(5) . . ?
C42 C43 C44 115.7(6) . . ?
C42 C43 C48 124.3(6) . . ?
C44 C43 C48 119.9(6) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 C43 123.7(7) . . ?
C45 C44 H44 118.2 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(7) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(7) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C46 117.0(6) . . ?
C42 C47 C51 124.1(6) . . ?
C46 C47 C51 118.9(6) . . ?
C43 C48 H48 107.4 . . ?
C43 C48 C49 116.0(7) . . ?
C43 C48 C50 108.5(6) . . ?
C49 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C50 C48 C49 109.7(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51 106.5 . . ?
C47 C51 C52 114.2(7) . . ?
C47 C51 C53 113.0(7) . . ?
C52 C51 H51 106.5 . . ?
C53 C51 H51 106.5 . . ?
C53 C51 C52 109.6(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 Y2 57.5(3) . . ?
N5 C54 N6 110.1(5) . . ?
N5 C54 N7 126.0(5) . . ?
N6 C54 Y2 52.6(3) . . ?
N6 C54 N7 123.7(5) . . ?
N7 C54 Y2 173.6(4) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C56 C55 N7 115.7(6) . . ?
N7 C55 H55A 108.3 . . ?
N7 C55 H55B 108.3 . . ?
C57 C56 C55 121.7(7) . . ?
C57 C56 C61 119.4(9) . . ?
C61 C56 C55 118.9(9) . . ?
C56 C57 H57 117.5 . . ?
C56 C57 C58 125.1(11) . . ?
C58 C57 H57 117.5 . . ?
C57 C58 H58 122.2 . . ?
C57 C58 C59 115.7(14) . . ?
C59 C58 H58 122.2 . . ?
C58 C59 H59 121.4 . . ?
C60 C59 C58 117.2(15) . . ?
C60 C59 H59 121.4 . . ?
C59 C60 H60 117.6 . . ?
C59 C60 C61 124.8(18) . . ?
C61 C60 H60 117.6 . . ?
C56 C61 H61 121.1 . . ?
C60 C61 C56 117.7(13) . . ?
C60 C61 H61 121.1 . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
N7 C62 H62A 108.8 . . ?
N7 C62 H62B 108.8 . . ?
N7 C62 C63 114.0(5) . . ?
C64 C63 C62 121.0(7) . . ?
C64 C63 C68 119.9(7) . . ?
C68 C63 C62 118.8(7) . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.1(9) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.9(10) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(10) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 121.0(11) . . ?
C68 C67 H67 119.5 . . ?
C63 C68 C67 119.8(9) . . ?
C63 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C74 120.0(7) . . ?
C70 C69 N5 120.5(6) . . ?
C74 C69 N5 119.3(6) . . ?
C69 C70 C71 118.9(8) . . ?
C69 C70 C75 122.8(6) . . ?
C71 C70 C75 118.2(8) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.3(9) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(8) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.3(9) . . ?
C74 C73 H73 119.4 . . ?
C69 C74 C73 118.4(8) . . ?
C69 C74 C78 124.7(7) . . ?
C73 C74 C78 116.9(8) . . ?
C70 C75 H75 107.2 . . ?
C70 C75 C77 112.0(8) . . ?
C76 C75 C70 114.2(8) . . ?
C76 C75 H75 107.2 . . ?
C76 C75 C77 108.8(8) . . ?
C77 C75 H75 107.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78 106.7 . . ?
C74 C78 C79 114.8(8) . . ?
C74 C78 C80 115.4(7) . . ?
C79 C78 H78 106.7 . . ?
C79 C78 C80 106.0(7) . . ?
C80 C78 H78 106.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 120.4(6) . . ?
C82 C81 N6 121.4(6) . . ?
C86 C81 N6 117.9(6) . . ?
C81 C82 C83 118.1(8) . . ?
C81 C82 C87 125.4(6) . . ?
C83 C82 C87 116.4(7) . . ?
C82 C83 H83 118.2 . . ?
C84 C83 C82 123.7(9) . . ?
C84 C83 H83 118.2 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.3(8) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 118.7 . . ?
C84 C85 C86 122.6(8) . . ?
C86 C85 H85 118.7 . . ?
C81 C86 C85 116.0(8) . . ?
C81 C86 C90 121.6(7) . . ?
C85 C86 C90 122.2(8) . . ?
C82 C87 H87 108.2 . . ?
C82 C87 C88 109.2(7) . . ?
C82 C87 C89 113.0(7) . . ?
C88 C87 H87 108.2 . . ?
C89 C87 H87 108.2 . . ?
C89 C87 C88 109.8(7) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90 109.2 . . ?
C86 C90 C91 109.6(8) . . ?
C86 C90 C92 108.6(10) . . ?
C91 C90 H90 109.2 . . ?
C92 C90 H90 109.2 . . ?
C92 C90 C91 111.0(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C1 N1 Y1 87.6(3) . . ?
C1 N1 C9 121.1(5) . . ?
C9 N1 Y1 147.6(4) . . ?
C15 N2 Y1 95.4(3) . . ?
C15 N2 C30 127.2(5) . . ?
C30 N2 Y1 136.0(4) . . ?
C15 N3 Y1 95.5(3) . . ?
C15 N3 C42 131.2(5) . . ?
C42 N3 Y1 132.5(4) . . ?
C15 N4 C16 122.9(5) . . ?
C15 N4 C23 119.4(5) . . ?
C16 N4 C23 116.4(5) . . ?
C54 N5 Y2 94.1(3) . . ?
C54 N5 C69 131.8(5) . . ?
C69 N5 Y2 134.0(4) . . ?
C54 N6 Y2 99.1(4) . . ?
C54 N6 C81 127.8(5) . . ?
C81 N6 Y2 128.6(4) . . ?
C54 N7 C55 120.9(5) . . ?
C54 N7 C62 120.5(5) . . ?
C62 N7 C55 113.7(5) . . ?
Y2 S1 Y1 103.27(6) . . ?
Al1 S1 Y1 81.51(7) . . ?
Al1 S1 Y2 83.45(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.637 1829.2 0.0 toluene
2 0.000 0.446 0.750 18.9 0.0 ?
3 0.000 0.554 0.250 18.9 0.0 ?
4 0.182 0.317 0.149 11.7 0.0 ?
5 0.182 0.683 0.649 11.7 0.0 ?
6 0.250 0.250 0.500 335.2 0.0 ?
7 0.250 0.750 1.000 335.2 0.0 ?
8 0.318 0.183 0.851 11.7 0.0 ?
9 0.318 0.817 0.351 11.7 0.0 ?
10 0.500 0.500 -0.993 1829.2 0.0 toluene
11 0.500 0.054 0.250 18.9 0.0 ?
12 0.500 0.946 0.750 18.9 0.0 ?
13 0.682 0.183 0.649 11.7 0.0 ?
14 0.682 0.817 0.149 11.7 0.0 ?
15 0.750 0.250 1.000 335.2 0.0 ?
16 0.750 0.750 0.500 335.2 0.0 ?
17 0.818 0.317 0.351 11.7 0.0 ?
18 0.818 0.683 0.851 11.7 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200915f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2189943'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H123 Al3 N6 S Y2'
_chemical_formula_sum            'C88 H123 Al3 N6 O0 S Y2'
_chemical_formula_weight         1555.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.4820(6)
_cell_length_b                   36.766(2)
_cell_length_c                   11.9467(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.166(2)
_cell_angle_gamma                90
_cell_volume                     4263.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.34
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.856
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      172.97
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6543
_reflns_number_total             7663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.066
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . . ?

_smtbx_masks_special_details     ?
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 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_200804c_a
_database_code_depnum_ccdc_archive 'CCDC 2189946'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C97 H116 Al N8 Y2, C7 H8'
_chemical_formula_sum            'C104 H124 Al N8 Y2'
_chemical_formula_weight         1690.90
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1633(5)
_cell_length_b                   18.7824(6)
_cell_length_c                   22.3511(8)
_cell_angle_alpha                105.924(2)
_cell_angle_beta                 103.097(2)
_cell_angle_gamma                102.186(2)
_cell_volume                     4574.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.04
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1790
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2260
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            145718
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10637
_reflns_number_total             16178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         16178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      0.996
_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)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C39(H39), C42(H42), C66(H66), C69(H69), C78(H78), C81(H81)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C52(H52A,H52B), C84(H84A,H84B), C91(H91A,H91B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C35(H35), C36(H36),
  C37(H37), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64), C74(H74),
  C75(H75), C76(H76), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C100(H100), C101(H101),
 C102(H102), C103(H103), C104(H104)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C98(H98A,H98B,
 H98C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.34737(3) 0.77791(2) 0.72927(2) 0.02691(12) Uani 1 1 d . . . . .
Y2 Y 0.24120(3) 0.61588(2) 0.74754(2) 0.02799(12) Uani 1 1 d . . . . .
C1 C 0.2695(4) 0.8016(2) 0.8361(2) 0.0294(10) Uani 1 1 d . . . . .
C2 C 0.3955(4) 0.8214(2) 0.8579(2) 0.0303(10) Uani 1 1 d . . . . .
H2 H 0.438508 0.873261 0.884454 0.036 Uiso 1 1 calc R . . . .
C3 C 0.4612(4) 0.7668(2) 0.8417(2) 0.0278(10) Uani 1 1 d . . . . .
C4 C 0.2422(5) 0.6523(3) 0.6456(2) 0.0343(11) Uani 1 1 d . . . . .
C5 C 0.0627(6) 0.6470(4) 0.8419(3) 0.088(2) Uani 1 1 d . . . . .
H5A H 0.130758 0.626538 0.844861 0.132 Uiso 1 1 calc GR . . . .
H5B H -0.008374 0.605463 0.834289 0.132 Uiso 1 1 calc GR . . . .
H5C H 0.076166 0.688619 0.882864 0.132 Uiso 1 1 calc GR . . . .
C6 C 0.0051(5) 0.5944(3) 0.6855(3) 0.0680(18) Uani 1 1 d . . . . .
C7 C -0.0926(5) 0.7284(3) 0.7530(4) 0.0730(19) Uani 1 1 d . . . . .
H7A H -0.079661 0.763911 0.728620 0.110 Uiso 1 1 calc GR . . . .
H7B H -0.101726 0.756197 0.794785 0.110 Uiso 1 1 calc GR . . . .
H7C H -0.164291 0.685460 0.727570 0.110 Uiso 1 1 calc GR . . . .
C8 C 0.2151(4) 0.8495(2) 0.8796(2) 0.0328(10) Uani 1 1 d . . . . .
C9 C 0.2440(4) 0.8595(3) 0.9458(2) 0.0404(12) Uani 1 1 d . . . . .
H9 H 0.302875 0.839096 0.964526 0.048 Uiso 1 1 calc R . . . .
C10 C 0.1868(5) 0.8993(3) 0.9847(3) 0.0499(13) Uani 1 1 d . . . . .
H10 H 0.204797 0.904410 1.029579 0.060 Uiso 1 1 calc R . . . .
C11 C 0.1049(5) 0.9310(3) 0.9587(3) 0.0507(14) Uani 1 1 d . . . . .
H11 H 0.066878 0.958539 0.985775 0.061 Uiso 1 1 calc R . . . .
C12 C 0.0772(5) 0.9235(3) 0.8938(3) 0.0486(13) Uani 1 1 d . . . . .
H12 H 0.021360 0.946813 0.876335 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1308(4) 0.8817(3) 0.8532(2) 0.0373(11) Uani 1 1 d . . . . .
H13 H 0.110035 0.875246 0.807987 0.045 Uiso 1 1 calc R . . . .
C14 C 0.5848(4) 0.7844(2) 0.8857(2) 0.0291(10) Uani 1 1 d . . . . .
C15 C 0.6531(4) 0.7368(3) 0.8660(2) 0.0437(12) Uani 1 1 d . . . . .
H15 H 0.619568 0.693154 0.827118 0.052 Uiso 1 1 calc R . . . .
C16 C 0.7694(5) 0.7525(3) 0.9025(3) 0.0546(14) Uani 1 1 d . . . . .
H16 H 0.815260 0.720031 0.888219 0.066 Uiso 1 1 calc R . . . .
C17 C 0.8187(5) 0.8153(3) 0.9597(3) 0.0525(14) Uani 1 1 d . . . . .
H17 H 0.898245 0.825931 0.984933 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7519(5) 0.8622(3) 0.9799(3) 0.0490(13) Uani 1 1 d . . . . .
H18 H 0.785415 0.905207 1.019347 0.059 Uiso 1 1 calc R . . . .
C19 C 0.6364(4) 0.8472(3) 0.9432(2) 0.0419(12) Uani 1 1 d . . . . .
H19 H 0.591515 0.880434 0.957547 0.050 Uiso 1 1 calc R . . . .
C20 C 0.3069(4) 0.4815(2) 0.7502(2) 0.0271(9) Uani 1 1 d . . . . .
C21 C 0.2373(4) 0.5056(2) 0.8486(2) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.1349(4) 0.4442(3) 0.8326(2) 0.0377(11) Uani 1 1 d . . . . .
C23 C 0.0926(5) 0.4321(3) 0.8834(2) 0.0486(14) Uani 1 1 d . . . . .
H23 H 0.022796 0.391271 0.873200 0.058 Uiso 1 1 calc R . . . .
C24 C 0.1488(5) 0.4775(3) 0.9475(2) 0.0518(14) Uani 1 1 d . . . . .
H24 H 0.118573 0.468197 0.981148 0.062 Uiso 1 1 calc R . . . .
C25 C 0.2496(5) 0.5366(3) 0.9619(2) 0.0428(12) Uani 1 1 d . . . . .
H25 H 0.288494 0.567909 1.006277 0.051 Uiso 1 1 calc R . . . .
C26 C 0.2969(4) 0.5522(2) 0.9145(2) 0.0329(10) Uani 1 1 d . . . . .
C27 C 0.4091(4) 0.6183(3) 0.9345(2) 0.0376(11) Uani 1 1 d . . . . .
H27 H 0.431792 0.618815 0.894302 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5120(5) 0.6079(4) 0.9823(3) 0.0610(15) Uani 1 1 d . . . . .
H28A H 0.494442 0.611050 1.023484 0.092 Uiso 1 1 calc GR . . . .
H28B H 0.584355 0.648719 0.990576 0.092 Uiso 1 1 calc GR . . . .
H28C H 0.522980 0.557196 0.963403 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.3879(5) 0.6957(3) 0.9640(3) 0.0586(15) Uani 1 1 d . . . . .
H29A H 0.324079 0.702474 0.932356 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.460199 0.737770 0.974840 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.365843 0.696716 1.003667 0.088 Uiso 1 1 calc GR . . . .
C30 C 0.0632(5) 0.3953(3) 0.7629(2) 0.0455(13) Uani 1 1 d . . . . .
H30 H 0.115011 0.402101 0.734695 0.055 Uiso 1 1 calc R . . . .
C31 C 0.0232(5) 0.3090(3) 0.7531(3) 0.0546(14) Uani 1 1 d . . . . .
H31A H 0.090356 0.293388 0.773040 0.082 Uiso 1 1 calc GR . . . .
H31B H -0.007585 0.279242 0.706250 0.082 Uiso 1 1 calc GR . . . .
H31C H -0.038896 0.299011 0.773589 0.082 Uiso 1 1 calc GR . . . .
C32 C -0.0420(7) 0.4217(3) 0.7397(3) 0.079(2) Uani 1 1 d . . . . .
H32A H -0.096230 0.413843 0.765253 0.118 Uiso 1 1 calc GR . . . .
H32B H -0.082609 0.391798 0.693425 0.118 Uiso 1 1 calc GR . . . .
H32C H -0.015769 0.476828 0.745157 0.118 Uiso 1 1 calc GR . . . .
C33 C 0.3048(4) 0.4742(2) 0.6353(2) 0.0271(9) Uani 1 1 d . . . . .
C34 C 0.4155(4) 0.5001(2) 0.6264(2) 0.0321(10) Uani 1 1 d . . . . .
C35 C 0.4261(5) 0.4748(3) 0.5641(2) 0.0392(12) Uani 1 1 d . . . . .
H35 H 0.500635 0.491417 0.557818 0.047 Uiso 1 1 calc R . . . .
C36 C 0.3323(5) 0.4264(3) 0.5112(2) 0.0418(12) Uani 1 1 d . . . . .
H36 H 0.342096 0.409432 0.469175 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2233(5) 0.4029(3) 0.5202(2) 0.0392(11) Uani 1 1 d . . . . .
H37 H 0.158168 0.369912 0.483588 0.047 Uiso 1 1 calc R . . . .
C38 C 0.2066(4) 0.4261(2) 0.5811(2) 0.0302(10) Uani 1 1 d . . . . .
C39 C 0.0831(4) 0.4017(3) 0.5874(2) 0.0352(11) Uani 1 1 d . . . . .
H39 H 0.087589 0.429071 0.633503 0.042 Uiso 1 1 calc R . . . .
C40 C -0.0052(5) 0.4261(3) 0.5433(3) 0.0541(14) Uani 1 1 d . . . . .
H40A H 0.024399 0.481747 0.551597 0.081 Uiso 1 1 calc GR . . . .
H40B H -0.080951 0.414941 0.552412 0.081 Uiso 1 1 calc GR . . . .
H40C H -0.016012 0.397414 0.497585 0.081 Uiso 1 1 calc GR . . . .
C41 C 0.0382(5) 0.3147(3) 0.5744(3) 0.0504(13) Uani 1 1 d . . . . .
H41A H -0.042423 0.301775 0.577169 0.076 Uiso 1 1 calc GR . . . .
H41B H 0.089622 0.300661 0.606997 0.076 Uiso 1 1 calc GR . . . .
H41C H 0.038729 0.286036 0.530677 0.076 Uiso 1 1 calc GR . . . .
C42 C 0.5239(4) 0.5545(3) 0.6828(2) 0.0403(12) Uani 1 1 d . . . . .
H42 H 0.502028 0.562878 0.724155 0.048 Uiso 1 1 calc R . . . .
C43 C 0.6291(5) 0.5201(3) 0.6898(3) 0.0602(16) Uani 1 1 d . . . . .
H43A H 0.604305 0.469189 0.694405 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.694054 0.554650 0.728530 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.655532 0.514506 0.650934 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.5625(4) 0.6331(3) 0.6745(2) 0.0449(12) Uani 1 1 d . . . . .
H44A H 0.590331 0.626824 0.636012 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.626387 0.668501 0.713333 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.495387 0.654367 0.668669 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.3894(4) 0.3735(2) 0.7057(2) 0.0333(10) Uani 1 1 d . . . . .
H45A H 0.469612 0.370426 0.724087 0.040 Uiso 1 1 calc R . . . .
H45B H 0.392966 0.398049 0.671975 0.040 Uiso 1 1 calc R . . . .
C46 C 0.3085(4) 0.2919(2) 0.6722(2) 0.0344(11) Uani 1 1 d . . . . .
C47 C 0.2976(5) 0.2576(3) 0.6068(3) 0.0471(13) Uani 1 1 d . . . . .
H47 H 0.336108 0.287193 0.585165 0.057 Uiso 1 1 calc R . . . .
C48 C 0.2321(5) 0.1814(3) 0.5725(3) 0.0597(16) Uani 1 1 d . . . . .
H48 H 0.226101 0.159056 0.527826 0.072 Uiso 1 1 calc R . . . .
C49 C 0.1765(5) 0.1386(3) 0.6028(4) 0.0690(19) Uani 1 1 d . . . . .
H49 H 0.131509 0.086235 0.579316 0.083 Uiso 1 1 calc R . . . .
C50 C 0.1852(5) 0.1710(4) 0.6678(4) 0.0694(19) Uani 1 1 d . . . . .
H50 H 0.146378 0.140834 0.688908 0.083 Uiso 1 1 calc R . . . .
C51 C 0.2513(5) 0.2488(3) 0.7027(3) 0.0496(13) Uani 1 1 d . . . . .
H51 H 0.256350 0.271294 0.747234 0.059 Uiso 1 1 calc R . . . .
C52 C 0.4173(4) 0.4245(3) 0.8240(2) 0.0398(12) Uani 1 1 d . . . . .
H52A H 0.384484 0.372905 0.826618 0.048 Uiso 1 1 calc R . . . .
H52B H 0.398308 0.463139 0.857016 0.048 Uiso 1 1 calc R . . . .
C53 C 0.5501(5) 0.4422(3) 0.8401(2) 0.0458(13) Uani 1 1 d . . . . .
C54 C 0.6075(6) 0.3875(4) 0.8454(3) 0.0639(17) Uani 1 1 d . . . . .
H54 H 0.563123 0.336432 0.838869 0.077 Uiso 1 1 calc R . . . .
C55 C 0.7330(6) 0.4065(5) 0.8605(3) 0.075(2) Uani 1 1 d . . . . .
H55 H 0.772993 0.368831 0.864098 0.090 Uiso 1 1 calc R . . . .
C56 C 0.7937(7) 0.4809(5) 0.8697(3) 0.083(2) Uani 1 1 d . . . . .
H56 H 0.877231 0.494275 0.879839 0.099 Uiso 1 1 calc R . . . .
C57 C 0.7396(7) 0.5361(4) 0.8649(3) 0.083(2) Uani 1 1 d . . . . .
H57 H 0.784292 0.587127 0.871436 0.099 Uiso 1 1 calc R . . . .
C58 C 0.6185(6) 0.5169(4) 0.8505(3) 0.0633(16) Uani 1 1 d . . . . .
H58 H 0.580330 0.555607 0.847454 0.076 Uiso 1 1 calc R . . . .
C59 C 0.3953(4) 0.8947(2) 0.6728(2) 0.0271(9) Uani 1 1 d . . . . .
C60 C 0.2773(4) 0.9508(2) 0.7404(2) 0.0280(10) Uani 1 1 d . . . . .
C61 C 0.1647(4) 0.9397(2) 0.6991(2) 0.0310(10) Uani 1 1 d . . . . .
C62 C 0.0968(4) 0.9863(3) 0.7224(2) 0.0406(12) Uani 1 1 d . . . . .
H62 H 0.020259 0.979714 0.695323 0.049 Uiso 1 1 calc R . . . .
C63 C 0.1391(5) 1.0412(3) 0.7836(3) 0.0462(13) Uani 1 1 d . . . . .
H63 H 0.091695 1.072205 0.798292 0.055 Uiso 1 1 calc R . . . .
C64 C 0.2487(5) 1.0518(3) 0.8238(2) 0.0411(12) Uani 1 1 d . . . . .
H64 H 0.277125 1.090679 0.865753 0.049 Uiso 1 1 calc R . . . .
C65 C 0.3197(4) 1.0058(2) 0.8038(2) 0.0313(10) Uani 1 1 d . . . . .
C66 C 0.4413(4) 1.0173(3) 0.8493(2) 0.0384(11) Uani 1 1 d . . . . .
H66 H 0.459552 0.966758 0.836742 0.046 Uiso 1 1 calc R . . . .
C67 C 0.4468(5) 1.0386(3) 0.9212(2) 0.0483(13) Uani 1 1 d . . . . .
H67A H 0.444941 1.092261 0.937665 0.072 Uiso 1 1 calc GR . . . .
H67B H 0.519965 1.033309 0.946381 0.072 Uiso 1 1 calc GR . . . .
H67C H 0.378949 1.004008 0.925688 0.072 Uiso 1 1 calc GR . . . .
C68 C 0.5392(5) 1.0776(3) 0.8420(3) 0.0614(16) Uani 1 1 d . . . . .
H68A H 0.541103 1.061702 0.796713 0.092 Uiso 1 1 calc GR . . . .
H68B H 0.615371 1.081624 0.871190 0.092 Uiso 1 1 calc GR . . . .
H68C H 0.523596 1.127921 0.853264 0.092 Uiso 1 1 calc GR . . . .
C69 C 0.1144(4) 0.8769(2) 0.6326(2) 0.0347(11) Uani 1 1 d . . . . .
H69 H 0.181642 0.869265 0.615323 0.042 Uiso 1 1 calc R . . . .
C70 C 0.0268(4) 0.8956(3) 0.5823(2) 0.0432(12) Uani 1 1 d . . . . .
H70A H -0.042444 0.900115 0.596869 0.065 Uiso 1 1 calc GR . . . .
H70B H 0.002029 0.854131 0.539992 0.065 Uiso 1 1 calc GR . . . .
H70C H 0.064734 0.944671 0.577972 0.065 Uiso 1 1 calc GR . . . .
C71 C 0.0528(5) 0.7997(3) 0.6393(3) 0.0491(13) Uani 1 1 d . . . . .
H71A H 0.106537 0.788700 0.673060 0.074 Uiso 1 1 calc GR . . . .
H71B H 0.031557 0.757745 0.597503 0.074 Uiso 1 1 calc GR . . . .
H71C H -0.018680 0.803913 0.651410 0.074 Uiso 1 1 calc GR . . . .
C72 C 0.5213(4) 0.8189(2) 0.6298(2) 0.0276(10) Uani 1 1 d . . . . .
C73 C 0.6388(4) 0.8612(2) 0.6693(2) 0.0294(10) Uani 1 1 d . . . . .
C74 C 0.7314(4) 0.8452(3) 0.6462(2) 0.0377(11) Uani 1 1 d . . . . .
H74 H 0.810376 0.873013 0.672309 0.045 Uiso 1 1 calc R . . . .
C75 C 0.7113(4) 0.7899(3) 0.5860(3) 0.0433(12) Uani 1 1 d . . . . .
H75 H 0.775529 0.779888 0.571108 0.052 Uiso 1 1 calc R . . . .
C76 C 0.5974(4) 0.7499(3) 0.5484(2) 0.0371(11) Uani 1 1 d . . . . .
H76 H 0.583666 0.711715 0.507340 0.044 Uiso 1 1 calc R . . . .
C77 C 0.5004(4) 0.7636(2) 0.5685(2) 0.0309(10) Uani 1 1 d . . . . .
C78 C 0.3777(4) 0.7158(3) 0.5216(2) 0.0364(11) Uani 1 1 d . . . . .
H78 H 0.317488 0.730764 0.542387 0.044 Uiso 1 1 calc R . . . .
C79 C 0.3560(5) 0.7306(3) 0.4565(2) 0.0510(14) Uani 1 1 d . . . . .
H79A H 0.374294 0.786383 0.464625 0.076 Uiso 1 1 calc GR . . . .
H79B H 0.273080 0.705329 0.430493 0.076 Uiso 1 1 calc GR . . . .
H79C H 0.406688 0.709372 0.432547 0.076 Uiso 1 1 calc GR . . . .
C80 C 0.3602(4) 0.6290(3) 0.5077(2) 0.0426(12) Uani 1 1 d . . . . .
H80A H 0.415388 0.612728 0.484867 0.064 Uiso 1 1 calc GR . . . .
H80B H 0.279060 0.600191 0.480323 0.064 Uiso 1 1 calc GR . . . .
H80C H 0.374956 0.618559 0.548947 0.064 Uiso 1 1 calc GR . . . .
C81 C 0.6653(4) 0.9167(2) 0.7374(2) 0.0340(10) Uani 1 1 d . . . . .
H81 H 0.602561 0.943635 0.737201 0.041 Uiso 1 1 calc R . . . .
C82 C 0.6602(5) 0.8723(3) 0.7855(2) 0.0477(13) Uani 1 1 d . . . . .
H82A H 0.586695 0.829690 0.768319 0.072 Uiso 1 1 calc GR . . . .
H82B H 0.663073 0.907410 0.827700 0.072 Uiso 1 1 calc GR . . . .
H82C H 0.727662 0.851310 0.791207 0.072 Uiso 1 1 calc GR . . . .
C83 C 0.7861(4) 0.9793(3) 0.7633(3) 0.0442(12) Uani 1 1 d . . . . .
H83A H 0.849276 0.955454 0.773025 0.066 Uiso 1 1 calc GR . . . .
H83B H 0.789467 1.019137 0.803166 0.066 Uiso 1 1 calc GR . . . .
H83C H 0.796304 1.002969 0.730174 0.066 Uiso 1 1 calc GR . . . .
C84 C 0.4217(4) 0.9267(3) 0.5748(2) 0.0334(11) Uani 1 1 d . . . . .
H84A H 0.415203 0.870812 0.559638 0.040 Uiso 1 1 calc R . . . .
H84B H 0.501268 0.955408 0.576490 0.040 Uiso 1 1 calc R . . . .
C85 C 0.3304(4) 0.9421(2) 0.5252(2) 0.0328(11) Uani 1 1 d . . . . .
C86 C 0.3563(5) 1.0091(3) 0.5090(2) 0.0428(12) Uani 1 1 d . . . . .
H86 H 0.430256 1.047525 0.530751 0.051 Uiso 1 1 calc R . . . .
C87 C 0.2717(6) 1.0189(3) 0.4602(3) 0.0582(17) Uani 1 1 d . . . . .
H87 H 0.288933 1.064039 0.448530 0.070 Uiso 1 1 calc R . . . .
C88 C 0.1647(6) 0.9642(4) 0.4294(3) 0.0639(17) Uani 1 1 d . . . . .
H88 H 0.107726 0.972092 0.396979 0.077 Uiso 1 1 calc R . . . .
C89 C 0.1386(5) 0.8978(4) 0.4448(3) 0.0589(15) Uani 1 1 d . . . . .
H89 H 0.064533 0.859494 0.422765 0.071 Uiso 1 1 calc R . . . .
C90 C 0.2212(4) 0.8875(3) 0.4925(2) 0.0437(12) Uani 1 1 d . . . . .
H90 H 0.202975 0.841823 0.503394 0.052 Uiso 1 1 calc R . . . .
C91 C 0.4040(4) 1.0276(2) 0.6680(2) 0.0292(10) Uani 1 1 d . . . . .
H91A H 0.393582 1.035226 0.711719 0.035 Uiso 1 1 calc R . . . .
H91B H 0.333063 1.033079 0.639679 0.035 Uiso 1 1 calc R . . . .
C92 C 0.6209(4) 1.0815(3) 0.6781(2) 0.0394(12) Uani 1 1 d . . . . .
H92 H 0.632271 1.032324 0.675450 0.047 Uiso 1 1 calc R . . . .
C93 C 0.7161(4) 1.1433(3) 0.6863(2) 0.0459(13) Uani 1 1 d . . . . .
H93 H 0.791969 1.136255 0.689118 0.055 Uiso 1 1 calc R . . . .
C94 C 0.6999(5) 1.2148(3) 0.6901(3) 0.0496(13) Uani 1 1 d . . . . .
H94 H 0.764556 1.256974 0.695439 0.059 Uiso 1 1 calc R . . . .
C95 C 0.5908(5) 1.2250(3) 0.6863(3) 0.0498(14) Uani 1 1 d . . . . .
H95 H 0.579821 1.274218 0.689150 0.060 Uiso 1 1 calc R . . . .
C96 C 0.4957(4) 1.1631(2) 0.6784(2) 0.0399(12) Uani 1 1 d . . . . .
H96 H 0.420155 1.170593 0.675909 0.048 Uiso 1 1 calc R . . . .
C97 C 0.5105(4) 1.0910(2) 0.6740(2) 0.0297(10) Uani 1 1 d . . . . .
C98 C 1.1712(7) 0.2549(4) 0.9007(4) 0.100(3) Uani 1 1 d . . . . .
H98A H 1.162713 0.218983 0.857695 0.150 Uiso 1 1 calc GR . . . .
H98B H 1.217768 0.240265 0.934752 0.150 Uiso 1 1 calc GR . . . .
H98C H 1.211269 0.307640 0.904307 0.150 Uiso 1 1 calc GR . . . .
C99 C 1.0503(7) 0.2515(3) 0.9091(3) 0.0690(18) Uani 1 1 d . . . . .
C100 C 0.9491(6) 0.2035(3) 0.8610(3) 0.0614(16) Uani 1 1 d . . . . .
H100 H 0.955559 0.170463 0.822103 0.074 Uiso 1 1 calc R . . . .
C101 C 0.8382(7) 0.2015(4) 0.8672(4) 0.0755(19) Uani 1 1 d . . . . .
H101 H 0.770261 0.167229 0.832942 0.091 Uiso 1 1 calc R . . . .
C102 C 0.8257(9) 0.2484(4) 0.9220(4) 0.092(2) Uani 1 1 d . . . . .
H102 H 0.749511 0.247745 0.926156 0.110 Uiso 1 1 calc R . . . .
C103 C 0.9251(12) 0.2968(5) 0.9713(4) 0.103(3) Uani 1 1 d . . . . .
H103 H 0.917108 0.328948 1.010090 0.124 Uiso 1 1 calc R . . . .
C104 C 1.0376(9) 0.2996(4) 0.9656(4) 0.089(3) Uani 1 1 d . . . . .
H104 H 1.105289 0.334072 0.999955 0.107 Uiso 1 1 calc R . . . .
N1 N 0.4179(3) 0.70543(19) 0.78926(17) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.2007(3) 0.74535(19) 0.78099(17) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.4250(3) 0.82830(18) 0.65549(16) 0.0263(8) Uani 1 1 d . . . . .
N4 N 0.3476(3) 0.90136(19) 0.72174(16) 0.0268(8) Uani 1 1 d . . . . .
N5 N 0.4106(3) 0.94881(19) 0.64130(17) 0.0272(8) Uani 1 1 d . . . . .
N6 N 0.2848(3) 0.50229(19) 0.69674(16) 0.0272(8) Uani 1 1 d . . . . .
N7 N 0.2768(3) 0.52686(19) 0.79871(16) 0.0278(8) Uani 1 1 d . . . . .
N8 N 0.3599(3) 0.4252(2) 0.75811(17) 0.0310(8) Uani 1 1 d . . . . .
Al1 Al 0.04172(12) 0.68808(8) 0.76892(7) 0.0348(3) Uani 1 1 d . . . . .
H4A H 0.179(5) 0.664(3) 0.615(2) 0.055(15) Uiso 1 1 d . . . . .
H4B H 0.210(4) 0.598(3) 0.624(2) 0.051(15) Uiso 1 1 d . . . . .
H4C H 0.300(6) 0.661(4) 0.628(3) 0.09(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.2184(5) . ?
Y1 C1 2.724(4) . ?
Y1 C2 2.649(4) . ?
Y1 C3 2.665(4) . ?
Y1 C4 2.434(5) . ?
Y1 C59 2.838(4) . ?
Y1 N1 2.315(3) . ?
Y1 N2 2.399(3) . ?
Y1 N3 2.385(3) . ?
Y1 N4 2.370(3) . ?
Y1 H4C 2.52(6) . ?
Y2 C4 2.555(5) . ?
Y2 C20 2.815(4) . ?
Y2 N1 2.241(4) . ?
Y2 N2 2.528(3) . ?
Y2 N6 2.354(3) . ?
Y2 N7 2.328(3) . ?
Y2 Al1 3.0843(14) . ?
C1 C2 1.431(6) . ?
C1 C8 1.502(6) . ?
C1 N2 1.334(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.447(6) . ?
C3 C14 1.510(6) . ?
C3 N1 1.304(5) . ?
C4 H4A 1.01(6) . ?
C4 H4B 0.96(5) . ?
C4 H4C 0.88(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 Al1 1.977(6) . ?
C6 Al1 2.065(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 Al1 1.944(6) . ?
C8 C9 1.390(6) . ?
C8 C13 1.395(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(6) . ?
C14 C19 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C19 H19 0.9500 . ?
C20 N6 1.343(5) . ?
C20 N7 1.357(5) . ?
C20 N8 1.381(5) . ?
C21 C22 1.404(6) . ?
C21 C26 1.415(6) . ?
C21 N7 1.429(5) . ?
C22 C23 1.401(6) . ?
C22 C30 1.515(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(6) . ?
C26 C27 1.519(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(7) . ?
C27 C29 1.526(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.528(7) . ?
C30 C32 1.505(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.408(6) . ?
C33 C38 1.413(6) . ?
C33 N6 1.426(5) . ?
C34 C35 1.389(6) . ?
C34 C42 1.531(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(6) . ?
C38 C39 1.526(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.520(6) . ?
C39 C41 1.531(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.547(7) . ?
C42 C44 1.527(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.509(6) . ?
C45 N8 1.468(5) . ?
C46 C47 1.388(7) . ?
C46 C51 1.374(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.356(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.408(8) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.514(7) . ?
C52 N8 1.485(5) . ?
C53 C54 1.374(7) . ?
C53 C58 1.398(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.429(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.357(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(9) . ?
C58 H58 0.9500 . ?
C59 N3 1.349(5) . ?
C59 N4 1.339(5) . ?
C59 N5 1.392(5) . ?
C60 C61 1.404(6) . ?
C60 C65 1.409(6) . ?
C60 N4 1.432(5) . ?
C61 C62 1.402(6) . ?
C61 C69 1.517(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.402(6) . ?
C65 C66 1.527(7) . ?
C66 H66 1.0000 . ?
C66 C67 1.528(6) . ?
C66 C68 1.532(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.535(6) . ?
C69 C71 1.547(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.420(6) . ?
C72 C77 1.404(6) . ?
C72 N3 1.439(5) . ?
C73 C74 1.396(6) . ?
C73 C81 1.507(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.370(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.402(6) . ?
C77 C78 1.530(6) . ?
C78 H78 1.0000 . ?
C78 C79 1.532(6) . ?
C78 C80 1.532(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 1.0000 . ?
C81 C82 1.536(6) . ?
C81 C83 1.546(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.516(6) . ?
C84 N5 1.476(5) . ?
C85 C86 1.395(6) . ?
C85 C90 1.387(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.401(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.365(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.376(7) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C97 1.516(6) . ?
C91 N5 1.463(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.394(7) . ?
C92 C97 1.378(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.380(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.367(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.395(7) . ?
C96 H96 0.9500 . ?
C96 C97 1.383(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.514(10) . ?
C99 C100 1.372(9) . ?
C99 C104 1.399(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.380(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.360(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.372(12) . ?
C103 H103 0.9500 . ?
C103 C104 1.393(12) . ?
C104 H104 0.9500 . ?
N2 Al1 1.922(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Y2 Y1 H4C 66.2(15) . . ?
C1 Y1 Y2 69.39(8) . . ?
C1 Y1 C59 121.83(12) . . ?
C1 Y1 H4C 132.6(16) . . ?
C2 Y1 Y2 79.00(9) . . ?
C2 Y1 C1 30.85(13) . . ?
C2 Y1 C3 31.60(13) . . ?
C2 Y1 C59 117.98(13) . . ?
C2 Y1 H4C 142.8(15) . . ?
C3 Y1 Y2 66.42(9) . . ?
C3 Y1 C1 56.18(13) . . ?
C3 Y1 C59 130.92(12) . . ?
C3 Y1 H4C 116.3(15) . . ?
C4 Y1 Y2 51.49(11) . . ?
C4 Y1 C1 113.03(15) . . ?
C4 Y1 C2 130.41(14) . . ?
C4 Y1 C3 112.77(14) . . ?
C4 Y1 C59 111.09(14) . . ?
C4 Y1 H4C 20.3(16) . . ?
C59 Y1 Y2 162.11(9) . . ?
C59 Y1 H4C 98.2(15) . . ?
N1 Y1 Y2 44.14(9) . . ?
N1 Y1 C1 71.69(12) . . ?
N1 Y1 C2 57.43(12) . . ?
N1 Y1 C3 29.30(12) . . ?
N1 Y1 C4 84.01(15) . . ?
N1 Y1 C59 148.73(12) . . ?
N1 Y1 N2 75.15(12) . . ?
N1 Y1 N3 129.59(12) . . ?
N1 Y1 N4 148.59(13) . . ?
N1 Y1 H4C 87.4(15) . . ?
N2 Y1 Y2 50.98(8) . . ?
N2 Y1 C1 29.33(12) . . ?
N2 Y1 C2 57.73(13) . . ?
N2 Y1 C3 73.65(12) . . ?
N2 Y1 C4 84.87(15) . . ?
N2 Y1 C59 131.49(11) . . ?
N2 Y1 H4C 105.1(17) . . ?
N3 Y1 Y2 140.93(8) . . ?
N3 Y1 C1 149.42(11) . . ?
N3 Y1 C2 134.98(13) . . ?
N3 Y1 C3 129.37(12) . . ?
N3 Y1 C4 92.86(14) . . ?
N3 Y1 C59 28.28(11) . . ?
N3 Y1 N2 154.88(12) . . ?
N3 Y1 H4C 75.4(15) . . ?
N4 Y1 Y2 155.59(8) . . ?
N4 Y1 C1 93.95(11) . . ?
N4 Y1 C2 95.91(12) . . ?
N4 Y1 C3 119.77(12) . . ?
N4 Y1 C4 127.35(14) . . ?
N4 Y1 C59 27.99(11) . . ?
N4 Y1 N2 106.10(11) . . ?
N4 Y1 N3 56.23(11) . . ?
N4 Y1 H4C 121.2(15) . . ?
C4 Y2 Y1 48.20(11) . . ?
C4 Y2 C20 115.84(14) . . ?
C4 Y2 Al1 92.49(12) . . ?
C20 Y2 Y1 138.39(8) . . ?
C20 Y2 Al1 139.48(8) . . ?
N1 Y2 Y1 46.00(8) . . ?
N1 Y2 C4 82.77(15) . . ?
N1 Y2 C20 100.88(12) . . ?
N1 Y2 N2 73.89(12) . . ?
N1 Y2 N6 103.34(12) . . ?
N1 Y2 N7 100.59(12) . . ?
N1 Y2 Al1 111.47(9) . . ?
N2 Y2 Y1 47.51(8) . . ?
N2 Y2 C4 79.83(14) . . ?
N2 Y2 C20 163.15(12) . . ?
N2 Y2 Al1 38.47(9) . . ?
N6 Y2 Y1 121.98(8) . . ?
N6 Y2 C4 87.89(14) . . ?
N6 Y2 C20 28.38(11) . . ?
N6 Y2 N2 167.64(11) . . ?
N6 Y2 Al1 144.96(9) . . ?
N7 Y2 Y1 146.60(9) . . ?
N7 Y2 C4 144.49(14) . . ?
N7 Y2 C20 28.65(11) . . ?
N7 Y2 N2 135.33(11) . . ?
N7 Y2 N6 56.79(11) . . ?
N7 Y2 Al1 118.03(9) . . ?
Al1 Y2 Y1 82.03(3) . . ?
C2 C1 Y1 71.7(2) . . ?
C2 C1 C8 115.7(4) . . ?
C8 C1 Y1 147.5(3) . . ?
N2 C1 Y1 61.7(2) . . ?
N2 C1 C2 124.4(4) . . ?
N2 C1 C8 119.9(4) . . ?
Y1 C2 H2 120.5 . . ?
C1 C2 Y1 77.5(2) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.7(4) . . ?
C3 C2 Y1 74.8(2) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 Y1 73.6(2) . . ?
C2 C3 C14 118.1(4) . . ?
C14 C3 Y1 140.8(3) . . ?
N1 C3 Y1 60.3(2) . . ?
N1 C3 C2 121.6(4) . . ?
N1 C3 C14 120.2(4) . . ?
Y1 C4 Y2 80.31(15) . . ?
Y1 C4 H4A 103(3) . . ?
Y1 C4 H4B 162(3) . . ?
Y1 C4 H4C 86(4) . . ?
Y2 C4 H4A 131(3) . . ?
Y2 C4 H4B 83(3) . . ?
Y2 C4 H4C 130(4) . . ?
H4A C4 H4B 93(4) . . ?
H4A C4 H4C 99(5) . . ?
H4B C4 H4C 100(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
C9 C8 C1 120.6(4) . . ?
C9 C8 C13 119.4(4) . . ?
C13 C8 C1 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.4(5) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C3 118.1(4) . . ?
C19 C14 C3 123.8(4) . . ?
C19 C14 C15 118.0(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
N6 C20 Y2 56.4(2) . . ?
N6 C20 N7 111.1(3) . . ?
N6 C20 N8 126.1(4) . . ?
N7 C20 Y2 55.36(19) . . ?
N7 C20 N8 122.7(3) . . ?
N8 C20 Y2 169.2(3) . . ?
C22 C21 C26 120.4(4) . . ?
C22 C21 N7 120.8(4) . . ?
C26 C21 N7 118.5(4) . . ?
C21 C22 C30 122.9(4) . . ?
C23 C22 C21 118.1(4) . . ?
C23 C22 C30 118.8(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.7(5) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C27 122.5(4) . . ?
C25 C26 C21 118.0(4) . . ?
C25 C26 C27 119.4(4) . . ?
C26 C27 H27 107.9 . . ?
C26 C27 C28 112.1(4) . . ?
C26 C27 C29 110.6(4) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C22 C30 H30 107.5 . . ?
C22 C30 C31 112.9(4) . . ?
C31 C30 H30 107.5 . . ?
C32 C30 C22 111.6(4) . . ?
C32 C30 H30 107.5 . . ?
C32 C30 C31 109.7(5) . . ?
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 . . ?
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 . . ?
C34 C33 C38 120.1(4) . . ?
C34 C33 N6 121.6(4) . . ?
C38 C33 N6 117.9(4) . . ?
C33 C34 C42 122.6(4) . . ?
C35 C34 C33 118.4(4) . . ?
C35 C34 C42 119.0(4) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(5) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(4) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C39 122.0(4) . . ?
C37 C38 C33 118.5(4) . . ?
C37 C38 C39 119.5(4) . . ?
C38 C39 H39 107.4 . . ?
C38 C39 C41 112.7(4) . . ?
C40 C39 C38 111.8(4) . . ?
C40 C39 H39 107.4 . . ?
C40 C39 C41 109.9(4) . . ?
C41 C39 H39 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 108.0 . . ?
C34 C42 C43 112.3(4) . . ?
C43 C42 H42 108.0 . . ?
C44 C42 C34 111.1(4) . . ?
C44 C42 H42 108.0 . . ?
C44 C42 C43 109.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 107.2 . . ?
C46 C45 H45A 107.8 . . ?
C46 C45 H45B 107.8 . . ?
N8 C45 H45A 107.8 . . ?
N8 C45 H45B 107.8 . . ?
N8 C45 C46 117.9(4) . . ?
C47 C46 C45 116.7(4) . . ?
C51 C46 C45 124.5(4) . . ?
C51 C46 C47 118.6(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(5) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(6) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(6) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 C50 119.7(5) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
N8 C52 H52A 109.0 . . ?
N8 C52 H52B 109.0 . . ?
N8 C52 C53 113.1(4) . . ?
C54 C53 C52 122.5(5) . . ?
C54 C53 C58 117.9(6) . . ?
C58 C53 C52 119.6(5) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 121.1 . . ?
C56 C55 C54 117.8(6) . . ?
C56 C55 H55 121.1 . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.7(7) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 H57 120.6 . . ?
C56 C57 C58 118.8(7) . . ?
C58 C57 H57 120.6 . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 121.9(6) . . ?
C57 C58 H58 119.0 . . ?
N3 C59 Y1 56.87(18) . . ?
N3 C59 N5 122.8(4) . . ?
N4 C59 Y1 56.16(19) . . ?
N4 C59 N3 112.9(3) . . ?
N4 C59 N5 124.3(4) . . ?
N5 C59 Y1 175.6(3) . . ?
C61 C60 C65 120.9(4) . . ?
C61 C60 N4 121.0(4) . . ?
C65 C60 N4 117.8(4) . . ?
C60 C61 C69 121.5(4) . . ?
C62 C61 C60 118.1(4) . . ?
C62 C61 C69 120.4(4) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.7(5) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 C66 121.2(4) . . ?
C64 C65 C60 118.3(4) . . ?
C64 C65 C66 120.4(4) . . ?
C65 C66 H66 107.1 . . ?
C65 C66 C67 113.5(4) . . ?
C65 C66 C68 112.8(4) . . ?
C67 C66 H66 107.1 . . ?
C67 C66 C68 108.9(4) . . ?
C68 C66 H66 107.1 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C69 H69 107.9 . . ?
C61 C69 C70 114.1(4) . . ?
C61 C69 C71 109.9(4) . . ?
C70 C69 H69 107.9 . . ?
C70 C69 C71 108.8(4) . . ?
C71 C69 H69 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 N3 119.4(4) . . ?
C77 C72 C73 120.0(4) . . ?
C77 C72 N3 120.3(4) . . ?
C72 C73 C81 121.6(4) . . ?
C74 C73 C72 118.5(4) . . ?
C74 C73 C81 119.7(4) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 C73 121.7(5) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(4) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.0(5) . . ?
C77 C76 H76 119.0 . . ?
C72 C77 C78 124.4(4) . . ?
C76 C77 C72 118.7(4) . . ?
C76 C77 C78 116.9(4) . . ?
C77 C78 H78 108.4 . . ?
C77 C78 C79 111.9(4) . . ?
C77 C78 C80 111.3(4) . . ?
C79 C78 H78 108.4 . . ?
C79 C78 C80 108.3(4) . . ?
C80 C78 H78 108.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C81 H81 107.9 . . ?
C73 C81 C82 110.2(4) . . ?
C73 C81 C83 114.7(4) . . ?
C82 C81 H81 107.9 . . ?
C82 C81 C83 108.1(4) . . ?
C83 C81 H81 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H84A C84 H84B 107.6 . . ?
C85 C84 H84A 108.7 . . ?
C85 C84 H84B 108.7 . . ?
N5 C84 H84A 108.7 . . ?
N5 C84 H84B 108.7 . . ?
N5 C84 C85 114.3(3) . . ?
C86 C85 C84 121.1(4) . . ?
C90 C85 C84 120.2(4) . . ?
C90 C85 C86 118.7(4) . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.2(5) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 H87 119.7 . . ?
C88 C87 C86 120.6(5) . . ?
C88 C87 H87 119.7 . . ?
C87 C88 H88 119.6 . . ?
C87 C88 C89 120.7(5) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 120.4 . . ?
C90 C89 C88 119.1(6) . . ?
C90 C89 H89 120.4 . . ?
C85 C90 H90 119.1 . . ?
C89 C90 C85 121.7(5) . . ?
C89 C90 H90 119.1 . . ?
H91A C91 H91B 107.5 . . ?
C97 C91 H91A 108.5 . . ?
C97 C91 H91B 108.5 . . ?
N5 C91 H91A 108.5 . . ?
N5 C91 H91B 108.5 . . ?
N5 C91 C97 114.9(3) . . ?
C93 C92 H92 119.7 . . ?
C97 C92 H92 119.7 . . ?
C97 C92 C93 120.6(4) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.9(5) . . ?
C94 C93 H93 120.1 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(5) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 119.9 . . ?
C94 C95 C96 120.2(4) . . ?
C96 C95 H95 119.9 . . ?
C95 C96 H96 119.8 . . ?
C97 C96 C95 120.5(5) . . ?
C97 C96 H96 119.8 . . ?
C92 C97 C91 123.7(4) . . ?
C92 C97 C96 118.9(4) . . ?
C96 C97 C91 117.3(4) . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
C100 C99 C98 121.7(7) . . ?
C100 C99 C104 117.4(8) . . ?
C104 C99 C98 120.9(7) . . ?
C99 C100 H100 118.9 . . ?
C99 C100 C101 122.3(6) . . ?
C101 C100 H100 118.9 . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.4(7) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 118.8(8) . . ?
C103 C102 H102 120.6 . . ?
C102 C103 H103 119.3 . . ?
C102 C103 C104 121.4(8) . . ?
C104 C103 H103 119.3 . . ?
C99 C104 H104 120.2 . . ?
C103 C104 C99 119.7(8) . . ?
C103 C104 H104 120.2 . . ?
Y2 N1 Y1 89.86(13) . . ?
C3 N1 Y1 90.4(2) . . ?
C3 N1 Y2 131.5(3) . . ?
Y1 N2 Y2 81.52(10) . . ?
C1 N2 Y1 88.9(2) . . ?
C1 N2 Y2 120.6(3) . . ?
C1 N2 Al1 124.0(3) . . ?
Al1 N2 Y1 146.25(19) . . ?
Al1 N2 Y2 86.63(13) . . ?
C59 N3 Y1 94.8(2) . . ?
C59 N3 C72 125.2(3) . . ?
C72 N3 Y1 132.5(2) . . ?
C59 N4 Y1 95.8(2) . . ?
C59 N4 C60 127.9(3) . . ?
C60 N4 Y1 131.4(2) . . ?
C59 N5 C84 120.9(3) . . ?
C59 N5 C91 123.1(3) . . ?
C91 N5 C84 115.7(3) . . ?
C20 N6 Y2 95.2(2) . . ?
C20 N6 C33 131.8(3) . . ?
C33 N6 Y2 131.9(2) . . ?
C20 N7 Y2 96.0(2) . . ?
C20 N7 C21 127.1(3) . . ?
C21 N7 Y2 132.7(3) . . ?
C20 N8 C45 123.8(3) . . ?
C20 N8 C52 121.4(3) . . ?
C45 N8 C52 113.3(3) . . ?
C5 Al1 Y2 80.7(3) . . ?
C5 Al1 C6 105.8(3) . . ?
C6 Al1 Y2 61.66(18) . . ?
C7 Al1 Y2 161.7(2) . . ?
C7 Al1 C5 115.9(3) . . ?
C7 Al1 C6 104.2(3) . . ?
N2 Al1 Y2 54.90(10) . . ?
N2 Al1 C5 102.1(2) . . ?
N2 Al1 C6 103.3(2) . . ?
N2 Al1 C7 123.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 C1 C2 C3 -61.9(4) . . . . ?
Y1 C1 C8 C9 -148.1(5) . . . . ?
Y1 C1 C8 C13 34.8(8) . . . . ?
Y1 C1 N2 Y2 79.5(2) . . . . ?
Y1 C1 N2 Al1 -172.1(3) . . . . ?
Y1 C2 C3 C14 139.4(3) . . . . ?
Y1 C2 C3 N1 -38.0(3) . . . . ?
Y1 C3 C14 C15 -74.0(6) . . . . ?
Y1 C3 C14 C19 103.0(5) . . . . ?
Y1 C3 N1 Y2 -90.2(3) . . . . ?
Y1 C59 N3 C72 -152.8(4) . . . . ?
Y1 C59 N4 C60 -157.2(5) . . . . ?
Y2 C20 N6 C33 168.6(5) . . . . ?
Y2 C20 N7 C21 159.1(5) . . . . ?
Y2 C20 N8 C45 -106.1(15) . . . . ?
Y2 C20 N8 C52 59.1(16) . . . . ?
C1 C2 C3 Y1 63.1(4) . . . . ?
C1 C2 C3 C14 -157.5(4) . . . . ?
C1 C2 C3 N1 25.1(6) . . . . ?
C1 C8 C9 C10 -175.4(4) . . . . ?
C1 C8 C13 C12 177.3(4) . . . . ?
C2 C1 C8 C9 -52.0(5) . . . . ?
C2 C1 C8 C13 130.8(4) . . . . ?
C2 C1 N2 Y1 -36.7(4) . . . . ?
C2 C1 N2 Y2 42.8(5) . . . . ?
C2 C1 N2 Al1 151.2(3) . . . . ?
C2 C3 C14 C15 -172.6(4) . . . . ?
C2 C3 C14 C19 4.4(6) . . . . ?
C2 C3 N1 Y1 42.8(4) . . . . ?
C2 C3 N1 Y2 -47.3(5) . . . . ?
C3 C14 C15 C16 176.4(4) . . . . ?
C3 C14 C19 C18 -177.0(4) . . . . ?
C8 C1 C2 Y1 -145.8(3) . . . . ?
C8 C1 C2 C3 152.4(4) . . . . ?
C8 C1 N2 Y1 142.7(3) . . . . ?
C8 C1 N2 Y2 -137.8(3) . . . . ?
C8 C1 N2 Al1 -29.4(5) . . . . ?
C8 C9 C10 C11 -2.2(8) . . . . ?
C9 C8 C13 C12 0.2(7) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C11 C12 C13 C8 -1.8(7) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
C14 C3 N1 Y1 -134.5(3) . . . . ?
C14 C3 N1 Y2 135.3(3) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C15 C14 C19 C18 0.0(6) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C18 C19 C14 0.6(7) . . . . ?
C19 C14 C15 C16 -0.7(7) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C21 C22 C30 C31 137.5(5) . . . . ?
C21 C22 C30 C32 -98.3(6) . . . . ?
C21 C26 C27 C28 -121.9(5) . . . . ?
C21 C26 C27 C29 114.5(5) . . . . ?
C22 C21 C26 C25 -1.5(7) . . . . ?
C22 C21 C26 C27 178.8(4) . . . . ?
C22 C21 N7 Y2 91.8(5) . . . . ?
C22 C21 N7 C20 -59.4(6) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C23 C22 C30 C31 -47.8(6) . . . . ?
C23 C22 C30 C32 76.4(6) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C24 C25 C26 C27 -179.6(5) . . . . ?
C25 C26 C27 C28 58.4(6) . . . . ?
C25 C26 C27 C29 -65.2(6) . . . . ?
C26 C21 C22 C23 1.6(7) . . . . ?
C26 C21 C22 C30 176.3(4) . . . . ?
C26 C21 N7 Y2 -82.2(5) . . . . ?
C26 C21 N7 C20 126.6(5) . . . . ?
C30 C22 C23 C24 -175.8(5) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C33 C34 C42 C43 123.5(4) . . . . ?
C33 C34 C42 C44 -113.8(4) . . . . ?
C33 C38 C39 C40 122.0(4) . . . . ?
C33 C38 C39 C41 -113.6(5) . . . . ?
C34 C33 C38 C37 2.6(6) . . . . ?
C34 C33 C38 C39 -175.3(4) . . . . ?
C34 C33 N6 Y2 81.7(5) . . . . ?
C34 C33 N6 C20 -82.9(5) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C35 C34 C42 C43 -56.2(5) . . . . ?
C35 C34 C42 C44 66.5(5) . . . . ?
C35 C36 C37 C38 -0.7(7) . . . . ?
C36 C37 C38 C33 -1.0(6) . . . . ?
C36 C37 C38 C39 176.9(4) . . . . ?
C37 C38 C39 C40 -55.8(5) . . . . ?
C37 C38 C39 C41 68.6(5) . . . . ?
C38 C33 C34 C35 -2.5(6) . . . . ?
C38 C33 C34 C42 177.8(4) . . . . ?
C38 C33 N6 Y2 -91.1(4) . . . . ?
C38 C33 N6 C20 104.2(5) . . . . ?
C42 C34 C35 C36 -179.5(4) . . . . ?
C45 C46 C47 C48 175.7(4) . . . . ?
C45 C46 C51 C50 -175.1(5) . . . . ?
C46 C45 N8 C20 -101.6(5) . . . . ?
C46 C45 N8 C52 92.2(5) . . . . ?
C46 C47 C48 C49 0.2(8) . . . . ?
C47 C46 C51 C50 1.1(7) . . . . ?
C47 C48 C49 C50 0.0(9) . . . . ?
C48 C49 C50 C51 0.3(9) . . . . ?
C49 C50 C51 C46 -0.9(8) . . . . ?
C51 C46 C47 C48 -0.7(7) . . . . ?
C52 C53 C54 C55 179.8(5) . . . . ?
C52 C53 C58 C57 -179.6(5) . . . . ?
C53 C52 N8 C20 -111.9(5) . . . . ?
C53 C52 N8 C45 54.7(5) . . . . ?
C53 C54 C55 C56 0.1(9) . . . . ?
C54 C53 C58 C57 0.6(8) . . . . ?
C54 C55 C56 C57 -0.1(10) . . . . ?
C55 C56 C57 C58 0.2(11) . . . . ?
C56 C57 C58 C53 -0.5(10) . . . . ?
C58 C53 C54 C55 -0.4(8) . . . . ?
C60 C61 C62 C63 0.1(6) . . . . ?
C60 C61 C69 C70 -151.3(4) . . . . ?
C60 C61 C69 C71 86.2(5) . . . . ?
C60 C65 C66 C67 -146.3(4) . . . . ?
C60 C65 C66 C68 89.3(5) . . . . ?
C61 C60 C65 C64 -2.8(6) . . . . ?
C61 C60 C65 C66 179.1(4) . . . . ?
C61 C60 N4 Y1 -82.8(4) . . . . ?
C61 C60 N4 C59 66.3(6) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C61 C69 C70 31.7(6) . . . . ?
C62 C61 C69 C71 -90.8(5) . . . . ?
C62 C63 C64 C65 -1.1(7) . . . . ?
C63 C64 C65 C60 2.6(6) . . . . ?
C63 C64 C65 C66 -179.2(4) . . . . ?
C64 C65 C66 C67 35.6(6) . . . . ?
C64 C65 C66 C68 -88.8(5) . . . . ?
C65 C60 C61 C62 1.4(6) . . . . ?
C65 C60 C61 C69 -175.6(4) . . . . ?
C65 C60 N4 Y1 91.1(4) . . . . ?
C65 C60 N4 C59 -119.8(5) . . . . ?
C69 C61 C62 C63 177.2(4) . . . . ?
C72 C73 C74 C75 0.3(6) . . . . ?
C72 C73 C81 C82 80.0(5) . . . . ?
C72 C73 C81 C83 -157.8(4) . . . . ?
C72 C77 C78 C79 119.1(4) . . . . ?
C72 C77 C78 C80 -119.5(4) . . . . ?
C73 C72 C77 C76 1.7(5) . . . . ?
C73 C72 C77 C78 -179.0(4) . . . . ?
C73 C72 N3 Y1 -78.2(4) . . . . ?
C73 C72 N3 C59 63.7(5) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C74 C73 C81 C82 -94.1(5) . . . . ?
C74 C73 C81 C83 28.2(5) . . . . ?
C74 C75 C76 C77 0.5(7) . . . . ?
C75 C76 C77 C72 -1.4(6) . . . . ?
C75 C76 C77 C78 179.2(4) . . . . ?
C76 C77 C78 C79 -61.5(5) . . . . ?
C76 C77 C78 C80 59.9(5) . . . . ?
C77 C72 C73 C74 -1.2(5) . . . . ?
C77 C72 C73 C81 -175.4(3) . . . . ?
C77 C72 N3 Y1 96.3(4) . . . . ?
C77 C72 N3 C59 -121.8(4) . . . . ?
C81 C73 C74 C75 174.6(4) . . . . ?
C84 C85 C86 C87 176.3(4) . . . . ?
C84 C85 C90 C89 -176.5(4) . . . . ?
C85 C84 N5 C59 122.4(4) . . . . ?
C85 C84 N5 C91 -51.3(5) . . . . ?
C85 C86 C87 C88 0.8(7) . . . . ?
C86 C85 C90 C89 0.1(7) . . . . ?
C86 C87 C88 C89 -1.1(8) . . . . ?
C87 C88 C89 C90 1.0(8) . . . . ?
C88 C89 C90 C85 -0.4(8) . . . . ?
C90 C85 C86 C87 -0.2(7) . . . . ?
C92 C93 C94 C95 0.3(8) . . . . ?
C93 C92 C97 C91 -177.4(4) . . . . ?
C93 C92 C97 C96 -0.3(7) . . . . ?
C93 C94 C95 C96 -0.2(8) . . . . ?
C94 C95 C96 C97 -0.2(8) . . . . ?
C95 C96 C97 C91 177.7(4) . . . . ?
C95 C96 C97 C92 0.5(7) . . . . ?
C97 C91 N5 C59 126.0(4) . . . . ?
C97 C91 N5 C84 -60.5(5) . . . . ?
C97 C92 C93 C94 -0.1(8) . . . . ?
C98 C99 C100 C101 -178.0(6) . . . . ?
C98 C99 C104 C103 178.3(6) . . . . ?
C99 C100 C101 C102 0.5(9) . . . . ?
C100 C99 C104 C103 0.5(9) . . . . ?
C100 C101 C102 C103 -0.9(10) . . . . ?
C101 C102 C103 C104 1.2(11) . . . . ?
C102 C103 C104 C99 -1.0(10) . . . . ?
C104 C99 C100 C101 -0.3(8) . . . . ?
N1 C3 C14 C15 4.9(6) . . . . ?
N1 C3 C14 C19 -178.2(4) . . . . ?
N2 C1 C2 Y1 33.7(4) . . . . ?
N2 C1 C2 C3 -28.2(6) . . . . ?
N2 C1 C8 C9 128.5(5) . . . . ?
N2 C1 C8 C13 -48.6(5) . . . . ?
N3 C59 N4 Y1 -3.7(4) . . . . ?
N3 C59 N4 C60 -160.9(4) . . . . ?
N3 C59 N5 C84 20.8(6) . . . . ?
N3 C59 N5 C91 -166.0(4) . . . . ?
N3 C72 C73 C74 173.3(3) . . . . ?
N3 C72 C73 C81 -0.8(5) . . . . ?
N3 C72 C77 C76 -172.8(3) . . . . ?
N3 C72 C77 C78 6.6(6) . . . . ?
N4 C59 N3 Y1 3.7(4) . . . . ?
N4 C59 N3 C72 -149.1(4) . . . . ?
N4 C59 N5 C84 -157.4(4) . . . . ?
N4 C59 N5 C91 15.8(6) . . . . ?
N4 C60 C61 C62 175.2(3) . . . . ?
N4 C60 C61 C69 -1.9(6) . . . . ?
N4 C60 C65 C64 -176.7(3) . . . . ?
N4 C60 C65 C66 5.2(5) . . . . ?
N5 C59 N3 Y1 -174.7(4) . . . . ?
N5 C59 N3 C72 32.5(6) . . . . ?
N5 C59 N4 Y1 174.7(4) . . . . ?
N5 C59 N4 C60 17.5(7) . . . . ?
N5 C84 C85 C86 97.2(5) . . . . ?
N5 C84 C85 C90 -86.3(5) . . . . ?
N5 C91 C97 C92 -23.1(6) . . . . ?
N5 C91 C97 C96 159.7(4) . . . . ?
N6 C20 N7 Y2 -9.1(4) . . . . ?
N6 C20 N7 C21 150.1(4) . . . . ?
N6 C20 N8 C45 -6.6(7) . . . . ?
N6 C20 N8 C52 158.5(4) . . . . ?
N6 C33 C34 C35 -175.1(4) . . . . ?
N6 C33 C34 C42 5.2(6) . . . . ?
N6 C33 C38 C37 175.5(3) . . . . ?
N6 C33 C38 C39 -2.3(6) . . . . ?
N7 C20 N6 Y2 9.0(3) . . . . ?
N7 C20 N6 C33 177.6(4) . . . . ?
N7 C20 N8 C45 177.7(4) . . . . ?
N7 C20 N8 C52 -17.2(6) . . . . ?
N7 C21 C22 C23 -172.3(4) . . . . ?
N7 C21 C22 C30 2.4(7) . . . . ?
N7 C21 C26 C25 172.5(4) . . . . ?
N7 C21 C26 C27 -7.2(6) . . . . ?
N8 C20 N6 Y2 -167.2(4) . . . . ?
N8 C20 N6 C33 1.5(7) . . . . ?
N8 C20 N7 Y2 167.2(3) . . . . ?
N8 C20 N7 C21 -33.7(7) . . . . ?
N8 C45 C46 C47 148.4(4) . . . . ?
N8 C45 C46 C51 -35.5(6) . . . . ?
N8 C52 C53 C54 -110.8(5) . . . . ?
N8 C52 C53 C58 69.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
