#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:21:29 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569615.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569615
loop_
_publ_author_name
'Jiang, Wen'
'Kong, Feng'
'Del Rosal, Iker'
'Li, Meng'
'Wang, Kai'
'Maron, Laurent'
'Zhang, Lixin'
_publ_section_title
;
 A binuclear guanidinate yttrium carbyne complex: unique reactivity toward
 unsaturated C-N, C-O and C-S bonds.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              9154
_journal_page_last               9160
_journal_paper_doi               10.1039/d3sc03483f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C97 H116 Al N8 Y2, C7 H8'
_chemical_formula_sum            'C104 H124 Al N8 Y2'
_chemical_formula_weight         1690.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.924(2)
_cell_angle_beta                 103.097(2)
_cell_angle_gamma                102.186(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1633(5)
_cell_length_b                   18.7824(6)
_cell_length_c                   22.3511(8)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.04
_cell_measurement_theta_min      3.34
_cell_volume                     4574.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.01
_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_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_standards_number         0
_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_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1790
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.088
_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_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0565
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10637
_reflns_number_total             16178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           ga_200804c_a
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569615
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.34737(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 . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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_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) . . . . ?
