#------------------------------------------------------------------------------
#$Date: 2022-09-13 01:55:23 +0300 (Tue, 13 Sep 2022) $
#$Revision: 277781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711227.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_7711227
loop_
_publ_author_name
'Mandal, Jayanta'
'Pal, Kunal'
'Ghosh Chowdhury, Sougata'
'Karmakar, Parimal'
'Panja, Anangamohan'
'Banerjee, Snehasis'
'Saha, Amrita'
_publ_section_title
;
 Rhodamine-azo based two fluorescent probes for recognition of trivalent
 metal ions: crystal structures elucidation and biological application
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00399F
_journal_year                    2022
_chemical_formula_moiety         'C80 H76 Al N13 O7, C3 H7 N O, N O3'
_chemical_formula_sum            'C83 H83 Al N15 O11'
_chemical_formula_weight         1493.62
_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   geom
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                92.089(3)
_cell_angle_beta                 106.005(3)
_cell_angle_gamma                90.341(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9132(12)
_cell_length_b                   16.3851(14)
_cell_length_c                   19.9383(17)
_cell_measurement_reflns_used    564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.90
_cell_volume                     4365.6(7)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            146421
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.173
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.948
_exptl_transmission_factor_min   0.798
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         19276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0854P)²+3.6704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9909
_reflns_number_total             19276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00399f2.cif
_cod_data_source_block           1
_cod_database_code               7711227
_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, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed X: N20(0.1769)
 Fixed Y: N20(0.5436)
 Fixed Z: N20(0.15151)
3.a Secondary CH2 refined with riding coordinates:
 N11(H11A,H11B), C2(H2A,H2B), N14(H14A,H14B), C19(H19A,H19B), C22(H22A,H22B),
 C71(H71A,H71B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C201(H201), C73(H73), C5(H5), C16(H16), N15(H15), C27(H27), C30(H30),
 C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C52(H52), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C65(H65), C68(H68), C76(H76), C77(H77), C78(H78),
  C79(H79), C80(H80), C81(H81), C84(H84)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C61(H61A,
 H61B,H61C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C),
 C85(H85A,H85B,H85C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Al1 Al 0.60425(7) 0.33215(6) 0.29100(5) 0.0355(2) Uani 1 1 d . . . . .
O1 O 0.65310(16) 0.36167(14) 0.21583(11) 0.0416(6) Uani 1 1 d . . . . .
O2 O 0.66202(16) 0.42877(14) 0.34133(11) 0.0419(5) Uani 1 1 d . . . . .
O3 O 0.95451(17) 0.38384(15) 0.47074(12) 0.0484(6) Uani 1 1 d . . . . .
N2 N 0.5095(2) 0.48727(17) 0.29509(14) 0.0419(7) Uani 1 1 d . . . . .
N3 N 0.48958(19) 0.40709(16) 0.26638(13) 0.0377(6) Uani 1 1 d . . . . .
O6 O 0.52702(16) 0.24981(14) 0.23587(12) 0.0466(6) Uani 1 1 d . . . . .
O7 O 0.57935(17) 0.29179(15) 0.36995(12) 0.0488(6) Uani 1 1 d . . . . .
O8 O 0.42151(17) 0.46237(15) 0.06958(12) 0.0491(6) Uani 1 1 d . . . . .
O9 O 0.6783(4) -0.0627(4) 0.1526(4) 0.169(2) Uani 1 1 d . . . . .
N1 N 0.3145(2) 0.2136(2) -0.05621(16) 0.0614(9) Uani 1 1 d . . . . .
H1 H 0.329878 0.167334 -0.071914 0.074 Uiso 1 1 calc R U . . .
C200 C 0.6444(2) 0.5694(2) 0.36789(16) 0.0366(7) Uani 1 1 d . . . . .
C201 C 0.4013(2) 0.3931(2) 0.22553(16) 0.0395(8) Uani 1 1 d . . . . .
H201 H 0.356291 0.435787 0.217222 0.047 Uiso 1 1 calc R U . . .
C73 C 0.2691(2) 0.3048(2) 0.15220(17) 0.0445(8) Uani 1 1 d . . . . .
H73 H 0.227305 0.349592 0.147045 0.053 Uiso 1 1 calc R U . . .
N5 N 0.4629(2) 0.11123(17) 0.16752(17) 0.0567(9) Uani 1 1 d . . . . .
N6 N 0.1289(2) 0.2271(2) 0.08435(15) 0.0531(8) Uani 1 1 d . . . . .
N7 N 0.0946(2) 0.1554(2) 0.06558(16) 0.0568(8) Uani 1 1 d . . . . .
O4 O 0.5067(2) 0.2687(2) 0.48388(16) 0.0817(9) Uani 1 1 d . . . . .
N9 N 0.73686(19) 0.27896(16) 0.31566(13) 0.0383(6) Uani 1 1 d . . . . .
N10 N 0.7942(2) 0.29138(17) 0.26863(14) 0.0424(7) Uani 1 1 d . . . . .
N11 N 0.5000(3) 0.7146(2) 0.19475(17) 0.0658(9) Uani 1 1 d . . . . .
H11A H 0.523981 0.755549 0.175635 0.079 Uiso 1 1 calc R U . . .
H11B H 0.531738 0.717671 0.240127 0.079 Uiso 1 1 calc R U . . .
C1 C 0.1442(4) 0.1594(4) -0.1020(3) 0.1031(18) Uani 1 1 d . . . . .
H1A H 0.155781 0.143772 -0.146003 0.155 Uiso 1 1 calc R U . . .
H1B H 0.075179 0.173044 -0.109274 0.155 Uiso 1 1 calc R U . . .
H1C H 0.160212 0.114837 -0.071143 0.155 Uiso 1 1 calc R U . . .
C2 C 0.2096(3) 0.2329(3) -0.0700(2) 0.0673(12) Uani 1 1 d . . . . .
H2A H 0.194373 0.277628 -0.101659 0.081 Uiso 1 1 calc R U . . .
H2B H 0.195519 0.250406 -0.026760 0.081 Uiso 1 1 calc R U . . .
C3 C 0.3892(3) 0.2638(2) -0.02018(18) 0.0496(9) Uani 1 1 d . . . . .
C4 C 0.4914(3) 0.2396(2) -0.00938(19) 0.0534(10) Uani 1 1 d . . . . .
C5 C 0.5658(3) 0.2918(2) 0.02616(18) 0.0484(9) Uani 1 1 d . . . . .
H5 H 0.631629 0.276293 0.031798 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5479(2) 0.3691(2) 0.05526(17) 0.0429(8) Uani 1 1 d . . . . .
C7 C 0.6235(3) 0.4231(2) 0.09376(16) 0.0406(8) Uani 1 1 d . . . . .
C8 C 0.7305(2) 0.4014(2) 0.10468(17) 0.0414(8) Uani 1 1 d . . . . .
C9 C 0.7852(2) 0.3580(2) 0.16160(16) 0.0391(8) Uani 1 1 d . . . . .
C10 C 0.7414(2) 0.3360(2) 0.21877(16) 0.0370(7) Uani 1 1 d . . . . .
C11 C 0.6030(2) 0.4899(2) 0.33280(16) 0.0351(7) Uani 1 1 d . . . . .
C12 C 0.7428(2) 0.5754(2) 0.40935(16) 0.0388(8) Uani 1 1 d . . . . .
C13 C 0.8129(2) 0.5052(2) 0.42670(16) 0.0368(7) Uani 1 1 d . . . . .
C14 C 0.8822(2) 0.4867(2) 0.38904(17) 0.0381(8) Uani 1 1 d . . . . .
C15 C 0.9520(2) 0.4255(2) 0.41184(17) 0.0420(8) Uani 1 1 d . . . . .
C16 C 1.0217(3) 0.4035(2) 0.37836(19) 0.0500(9) Uani 1 1 d . . . . .
H16 H 1.066544 0.362383 0.395681 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0258(3) 0.4425(2) 0.31827(18) 0.0488(9) Uani 1 1 d . . . . .
N14 N 1.0962(2) 0.4243(2) 0.28566(17) 0.0628(9) Uani 1 1 d . . . . .
H14A H 1.126377 0.471382 0.282200 0.075 Uiso 1 1 calc R U . . .
H14B H 1.063489 0.407728 0.242321 0.075 Uiso 1 1 calc R U . . .
C19 C 1.1760(4) 0.3655(3) 0.3100(3) 0.0890(16) Uani 1 1 d . . . . .
H19A H 1.200983 0.371076 0.360414 0.107 Uiso 1 1 calc R U . . .
H19B H 1.230818 0.377880 0.290467 0.107 Uiso 1 1 calc R U . . .
C20 C 1.1416(5) 0.2811(4) 0.2899(3) 0.114(2) Uani 1 1 d . . . . .
H20A H 1.085850 0.269172 0.307810 0.171 Uiso 1 1 calc R U . . .
H20B H 1.194963 0.244485 0.308960 0.171 Uiso 1 1 calc R U . . .
H20C H 1.121370 0.274295 0.239964 0.171 Uiso 1 1 calc R U . . .
C21 C 0.9166(5) 0.2414(4) 0.7623(3) 0.119(2) Uani 1 1 d . . . . .
H21A H 0.925468 0.285428 0.796654 0.178 Uiso 1 1 calc R U . . .
H21B H 0.968289 0.202182 0.777545 0.178 Uiso 1 1 calc R U . . .
H21C H 0.852508 0.215626 0.756145 0.178 Uiso 1 1 calc R U . . .
C22 C 0.9224(4) 0.2745(3) 0.6937(2) 0.0730(13) Uani 1 1 d . . . . .
H22A H 0.987254 0.300581 0.699883 0.088 Uiso 1 1 calc R U . . .
H22B H 0.915557 0.229856 0.659339 0.088 Uiso 1 1 calc R U . . .
N15 N 0.8441(3) 0.3334(2) 0.66846(16) 0.0634(9) Uani 1 1 d . . . . .
H15 H 0.802896 0.343327 0.692782 0.076 Uiso 1 1 calc R U . . .
C24 C 0.8330(3) 0.3732(2) 0.60871(18) 0.0518(10) Uani 1 1 d . . . . .
C25 C 0.7545(3) 0.4313(2) 0.58765(18) 0.0499(9) Uani 1 1 d . . . . .
C26 C 0.6796(3) 0.4423(3) 0.6288(2) 0.0750(13) Uani 1 1 d . . . . .
H26A H 0.631918 0.482477 0.607690 0.112 Uiso 1 1 calc R U . . .
H26B H 0.713417 0.460140 0.675840 0.112 Uiso 1 1 calc R U . . .
H26C H 0.645473 0.391281 0.629192 0.112 Uiso 1 1 calc R U . . .
C27 C 0.7487(3) 0.4734(2) 0.52886(18) 0.0467(9) Uani 1 1 d . . . . .
H27 H 0.698512 0.511572 0.515603 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8154(2) 0.4617(2) 0.48688(16) 0.0391(8) Uani 1 1 d . . . . .
C29 C 0.8880(2) 0.4013(2) 0.50835(17) 0.0406(8) Uani 1 1 d . . . . .
C30 C 0.8857(2) 0.5242(2) 0.32670(17) 0.0438(8) Uani 1 1 d . . . . .
H30 H 0.839294 0.564109 0.309066 0.053 Uiso 1 1 calc R U . . .
C31 C 0.9543(3) 0.5044(2) 0.29141(17) 0.0459(9) Uani 1 1 d . . . . .
C32 C 0.9552(3) 0.5443(2) 0.22509(19) 0.0574(10) Uani 1 1 d . . . . .
H32A H 0.909556 0.588926 0.217523 0.086 Uiso 1 1 calc R U . . .
H32B H 0.935261 0.505141 0.186632 0.086 Uiso 1 1 calc R U . . .
H32C H 1.021463 0.564449 0.228664 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5845(3) 0.6383(2) 0.35964(18) 0.0470(9) Uani 1 1 d . . . . .
H33 H 0.518642 0.634109 0.332158 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6215(3) 0.7129(2) 0.3917(2) 0.0556(10) Uani 1 1 d . . . . .
H34 H 0.580743 0.758317 0.386119 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7192(3) 0.7190(2) 0.4319(2) 0.0601(11) Uani 1 1 d . . . . .
H35 H 0.744616 0.768836 0.453407 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7795(3) 0.6517(2) 0.44038(19) 0.0525(9) Uani 1 1 d . . . . .
H36 H 0.845747 0.656974 0.467129 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4340(2) 0.2469(2) 0.19846(17) 0.0407(8) Uani 1 1 d . . . . .
C38 C 0.3688(2) 0.3137(2) 0.19179(16) 0.0372(7) Uani 1 1 d . . . . .
C39 C 0.2317(2) 0.2307(2) 0.12074(18) 0.0463(9) Uani 1 1 d . . . . .
C40 C 0.2956(3) 0.1645(2) 0.12500(19) 0.0543(10) Uani 1 1 d . . . . .
H40 H 0.271161 0.114782 0.102641 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3939(3) 0.1725(2) 0.1618(2) 0.0535(10) Uani 1 1 d . . . . .
C42 C 0.4276(4) 0.0335(3) 0.1353(4) 0.124(2) Uani 1 1 d . . . . .
H42A H 0.378734 0.012013 0.156145 0.186 Uiso 1 1 calc R U . . .
H42B H 0.482560 -0.003246 0.141814 0.186 Uiso 1 1 calc R U . . .
H42C H 0.397597 0.039458 0.086277 0.186 Uiso 1 1 calc R U . . .
C43 C -0.0078(3) 0.1544(2) 0.0244(2) 0.0530(10) Uani 1 1 d . . . . .
C44 C -0.0512(3) 0.2179(3) -0.0157(2) 0.0612(11) Uani 1 1 d . . . . .
H44 H -0.015895 0.266633 -0.014300 0.073 Uiso 1 1 calc R U . . .
C45 C -0.1477(3) 0.2087(3) -0.0578(2) 0.0745(13) Uani 1 1 d . . . . .
H45 H -0.177577 0.251246 -0.085340 0.089 Uiso 1 1 calc R U . . .
C46 C -0.2000(4) 0.1369(3) -0.0595(3) 0.0883(16) Uani 1 1 d . . . . .
H46 H -0.265014 0.131059 -0.088128 0.106 Uiso 1 1 calc R U . . .
C47 C -0.1565(4) 0.0738(3) -0.0188(3) 0.0932(17) Uani 1 1 d . . . . .
H47 H -0.192538 0.025634 -0.019356 0.112 Uiso 1 1 calc R U . . .
C48 C -0.0594(3) 0.0819(3) 0.0227(3) 0.0804(14) Uani 1 1 d . . . . .
H48 H -0.028964 0.038923 0.049281 0.097 Uiso 1 1 calc R U . . .
C49 C 0.6360(3) 0.2549(2) 0.42327(17) 0.0457(9) Uani 1 1 d . . . . .
C50 C 0.5995(3) 0.2423(2) 0.4823(2) 0.0579(10) Uani 1 1 d . . . . .
C51 C 0.4823(4) 0.3512(3) 0.4680(3) 0.0902(16) Uani 1 1 d . . . . .
H51A H 0.541592 0.384924 0.483535 0.135 Uiso 1 1 calc R U . . .
H51B H 0.433874 0.369393 0.491146 0.135 Uiso 1 1 calc R U . . .
H51C H 0.455115 0.355101 0.418412 0.135 Uiso 1 1 calc R U . . .
C52 C 0.6518(4) 0.1966(3) 0.5363(2) 0.0656(12) Uani 1 1 d . . . . .
H52 H 0.626215 0.187937 0.573979 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7433(4) 0.1629(3) 0.5350(2) 0.0648(12) Uani 1 1 d . . . . .
C54 C 0.7832(3) 0.1792(2) 0.48086(18) 0.0562(10) Uani 1 1 d . . . . .
H54 H 0.845611 0.158885 0.481297 0.067 Uiso 1 1 calc R U . . .
C55 C 0.7318(3) 0.2255(2) 0.42534(17) 0.0455(9) Uani 1 1 d . . . . .
C56 C 0.7792(3) 0.2407(2) 0.37106(18) 0.0472(9) Uani 1 1 d . . . . .
H56 H 0.843733 0.221930 0.376379 0.057 Uiso 1 1 calc R U . . .
C57 C 0.8827(3) 0.3362(2) 0.16457(19) 0.0481(9) Uani 1 1 d . . . . .
H57 H 0.919472 0.307739 0.202473 0.058 Uiso 1 1 calc R U . . .
C58 C 0.9263(3) 0.3555(2) 0.1129(2) 0.0567(10) Uani 1 1 d . . . . .
H58 H 0.991371 0.339810 0.115681 0.068 Uiso 1 1 calc R U . . .
C59 C 0.8722(3) 0.3986(3) 0.0570(2) 0.0620(11) Uani 1 1 d . . . . .
H59 H 0.901219 0.412586 0.022060 0.074 Uiso 1 1 calc R U . . .
C60 C 0.7754(3) 0.4210(2) 0.05282(18) 0.0531(10) Uani 1 1 d . . . . .
H60 H 0.739509 0.449580 0.014754 0.064 Uiso 1 1 calc R U . . .
C61 C 0.5149(3) 0.1584(3) -0.0384(3) 0.0803(14) Uani 1 1 d . . . . .
H61A H 0.586058 0.151426 -0.025573 0.120 Uiso 1 1 calc R U . . .
H61B H 0.489649 0.156683 -0.088375 0.120 Uiso 1 1 calc R U . . .
H61C H 0.484138 0.115396 -0.019800 0.120 Uiso 1 1 calc R U . . .
C62 C 0.3696(3) 0.3398(2) 0.00740(17) 0.0491(9) Uani 1 1 d . . . . .
H62 H 0.304015 0.356352 0.001057 0.059 Uiso 1 1 calc R U . . .
C63 C 0.4473(3) 0.3897(2) 0.04372(17) 0.0427(8) Uani 1 1 d . . . . .
C64 C 0.4938(3) 0.5167(2) 0.10584(17) 0.0429(8) Uani 1 1 d . . . . .
C65 C 0.4609(3) 0.5869(2) 0.13053(18) 0.0493(9) Uani 1 1 d . . . . .
H65 H 0.392766 0.595966 0.121889 0.059 Uiso 1 1 calc R U . . .
C66 C 0.5302(3) 0.6449(2) 0.16882(18) 0.0496(9) Uani 1 1 d . . . . .
C67 C 0.6355(3) 0.6305(2) 0.18136(17) 0.0444(8) Uani 1 1 d . . . . .
C68 C 0.6643(3) 0.5590(2) 0.15631(17) 0.0449(8) Uani 1 1 d . . . . .
H68 H 0.732332 0.549226 0.165156 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5960(2) 0.4987(2) 0.11750(17) 0.0406(8) Uani 1 1 d . . . . .
C70 C 0.7098(3) 0.6934(2) 0.2220(2) 0.0580(10) Uani 1 1 d . . . . .
H70A H 0.704424 0.698595 0.268890 0.087 Uiso 1 1 calc R U . . .
H70B H 0.696400 0.744983 0.200216 0.087 Uiso 1 1 calc R U . . .
H70C H 0.776146 0.676790 0.222721 0.087 Uiso 1 1 calc R U . . .
C71 C 0.3956(4) 0.7332(3) 0.1889(3) 0.108(2) Uani 1 1 d . . . . .
H71A H 0.365183 0.752332 0.142451 0.129 Uiso 1 1 calc R U . . .
H71B H 0.361027 0.683002 0.193552 0.129 Uiso 1 1 calc R U . . .
C72 C 0.3805(5) 0.7915(7) 0.2379(4) 0.213(5) Uani 1 1 d . . . . .
H72A H 0.400812 0.769776 0.283617 0.319 Uiso 1 1 calc R U . . .
H72B H 0.310967 0.804894 0.226632 0.319 Uiso 1 1 calc R U . . .
H72C H 0.419455 0.839776 0.236909 0.319 Uiso 1 1 calc R U . . .
N12 N 0.8067(3) 0.1090(3) 0.58541(19) 0.0905(14) Uani 1 1 d . . . . .
N13 N 0.7701(4) 0.0952(3) 0.6320(3) 0.1010(14) Uani 1 1 d . . . . .
C75 C 0.8371(5) 0.0382(4) 0.6819(3) 0.104(2) Uani 1 1 d . . . . .
C76 C 0.8083(6) 0.0243(4) 0.7394(3) 0.133(3) Uani 1 1 d . . . . .
H76 H 0.751871 0.049065 0.746729 0.160 Uiso 1 1 calc R U . . .
C77 C 0.8637(7) -0.0273(5) 0.7870(3) 0.135(3) Uani 1 1 d . . . . .
H77 H 0.846147 -0.035657 0.828021 0.161 Uiso 1 1 calc R U . . .
C78 C 0.9432(6) -0.0663(5) 0.7757(4) 0.145(3) Uani 1 1 d . . . . .
H78 H 0.978740 -0.101586 0.808786 0.174 Uiso 1 1 calc R U . . .
C79 C 0.9719(7) -0.0554(6) 0.7182(5) 0.195(4) Uani 1 1 d . . . . .
H79 H 1.026980 -0.082547 0.711037 0.233 Uiso 1 1 calc R U . . .
C80 C 0.9167(6) -0.0013(5) 0.6677(4) 0.150(3) Uani 1 1 d . . . . .
H80 H 0.933901 0.006924 0.626531 0.180 Uiso 1 1 calc R U . . .
C81 C 0.8983(3) 0.3584(2) 0.56760(18) 0.0481(9) Uani 1 1 d . . . . .
H81 H 0.948196 0.319819 0.580306 0.058 Uiso 1 1 calc R U . . .
C82 C 0.7357(11) 0.1435(5) 0.1371(4) 0.271(8) Uani 1 1 d . . . . .
H82A H 0.740021 0.131636 0.090536 0.406 Uiso 1 1 calc R U . . .
H82B H 0.798104 0.166631 0.165014 0.406 Uiso 1 1 calc R U . . .
H82C H 0.683208 0.181698 0.135763 0.406 Uiso 1 1 calc R U . . .
N16 N 0.7145(4) 0.0699(3) 0.1669(3) 0.1168(18) Uani 1 1 d . . . . .
C84 C 0.6965(7) 0.0003(5) 0.1294(6) 0.160(4) Uani 1 1 d . . . . .
H84 H 0.697968 0.000306 0.083027 0.191 Uiso 1 1 calc R U . . .
C85 C 0.7072(6) 0.0799(4) 0.2384(4) 0.142(3) Uani 1 1 d . . . . .
H85A H 0.683112 0.029901 0.252027 0.214 Uiso 1 1 calc R U . . .
H85B H 0.661789 0.123006 0.240986 0.214 Uiso 1 1 calc R U . . .
H85C H 0.772058 0.093439 0.269182 0.214 Uiso 1 1 calc R U . . .
N20 N 0.176900 0.543600 0.151510 0.0945(14) Uani 1 1 d . . . . .
O10 O 0.1434(6) 0.4838(3) 0.1582(5) 0.248(4) Uani 1 1 d . . . . .
O11 O 0.2008(5) 0.5674(5) 0.1062(3) 0.231(4) Uani 1 1 d . . . . .
O5 O 0.2008(5) 0.5812(6) 0.2024(3) 0.247(4) Uani 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 0.0033 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'
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
O1 Al1 O2 89.80(11) . . ?
O1 Al1 N3 93.78(10) . . ?
O1 Al1 N9 79.11(10) . . ?
O2 Al1 N3 79.07(11) . . ?
O2 Al1 N9 90.49(11) . . ?
N3 Al1 N9 167.46(12) . . ?
O6 Al1 O1 90.32(11) . . ?
O6 Al1 O2 169.23(11) . . ?
O6 Al1 N3 90.18(11) . . ?
O6 Al1 O7 91.02(12) . . ?
O6 Al1 N9 100.10(11) . . ?
O7 Al1 O1 168.71(11) . . ?
O7 Al1 O2 90.97(11) . . ?
O7 Al1 N3 97.42(11) . . ?
O7 Al1 N9 89.62(11) . . ?
C10 O1 Al1 114.7(2) . . ?
C11 O2 Al1 114.2(2) . . ?
C29 O3 C15 120.3(3) . . ?
C11 N2 N3 106.9(3) . . ?
N2 N3 Al1 115.19(19) . . ?
C201 N3 Al1 128.6(2) . . ?
C201 N3 N2 116.1(3) . . ?
C37 O6 Al1 132.1(2) . . ?
C49 O7 Al1 132.2(2) . . ?
C64 O8 C63 120.4(3) . . ?
C2 N1 H1 118.2 . . ?
C3 N1 H1 118.2 . . ?
C3 N1 C2 123.7(3) . . ?
C12 C200 C11 120.3(3) . . ?
C12 C200 C33 119.5(3) . . ?
C33 C200 C11 120.1(3) . . ?
N3 C201 H201 118.5 . . ?
N3 C201 C38 123.0(3) . . ?
C38 C201 H201 118.5 . . ?
C38 C73 H73 119.5 . . ?
C39 C73 H73 119.5 . . ?
C39 C73 C38 121.0(3) . . ?
C41 N5 C42 117.4(3) . . ?
N7 N6 C39 114.3(3) . . ?
N6 N7 C43 112.8(3) . . ?
C50 O4 C51 118.1(3) . . ?
N10 N9 Al1 114.72(19) . . ?
C56 N9 Al1 128.4(2) . . ?
C56 N9 N10 116.6(3) . . ?
C10 N10 N9 107.5(3) . . ?
H11A N11 H11B 106.4 . . ?
C66 N11 H11A 106.4 . . ?
C66 N11 H11B 106.4 . . ?
C66 N11 C71 123.9(4) . . ?
C71 N11 H11A 106.4 . . ?
C71 N11 H11B 106.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 110.9(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 119.8(4) . . ?
N1 C3 C62 121.3(3) . . ?
C62 C3 C4 118.9(3) . . ?
C3 C4 C61 120.3(4) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C61 120.8(4) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.3(3) . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 124.3(3) . . ?
C63 C6 C5 115.7(3) . . ?
C63 C6 C7 120.0(3) . . ?
C6 C7 C8 119.7(3) . . ?
C69 C7 C6 118.6(3) . . ?
C69 C7 C8 121.5(3) . . ?
C9 C8 C7 123.4(3) . . ?
C60 C8 C7 117.6(3) . . ?
C60 C8 C9 118.9(3) . . ?
C8 C9 C10 121.3(3) . . ?
C57 C9 C8 118.9(3) . . ?
C57 C9 C10 119.9(3) . . ?
O1 C10 N10 124.0(3) . . ?
O1 C10 C9 117.6(3) . . ?
N10 C10 C9 118.4(3) . . ?
O2 C11 N2 124.6(3) . . ?
O2 C11 C200 117.5(3) . . ?
N2 C11 C200 117.9(3) . . ?
C200 C12 C13 125.0(3) . . ?
C200 C12 C36 118.6(3) . . ?
C36 C12 C13 116.4(3) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 C28 119.2(3) . . ?
C28 C13 C12 118.4(3) . . ?
C13 C14 C30 124.7(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C30 115.8(3) . . ?
O3 C15 C14 121.1(3) . . ?
C16 C15 O3 115.6(3) . . ?
C16 C15 C14 123.3(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C31 119.1(3) . . ?
N14 C17 C16 121.4(3) . . ?
N14 C17 C31 119.5(3) . . ?
C17 N14 H14A 106.2 . . ?
C17 N14 H14B 106.2 . . ?
C17 N14 C19 124.5(3) . . ?
H14A N14 H14B 106.4 . . ?
C19 N14 H14A 106.2 . . ?
C19 N14 H14B 106.2 . . ?
N14 C19 H19A 109.2 . . ?
N14 C19 H19B 109.2 . . ?
N14 C19 C20 112.2(5) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
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 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N15 C22 C21 110.9(4) . . ?
N15 C22 H22A 109.5 . . ?
N15 C22 H22B 109.5 . . ?
C22 N15 H15 118.4 . . ?
C24 N15 C22 123.3(3) . . ?
C24 N15 H15 118.4 . . ?
N15 C24 C25 120.0(3) . . ?
N15 C24 C81 120.0(4) . . ?
C81 C24 C25 120.0(3) . . ?
C24 C25 C26 119.8(3) . . ?
C27 C25 C24 118.3(3) . . ?
C27 C25 C26 121.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 118.3 . . ?
C25 C27 C28 123.4(3) . . ?
C28 C27 H27 118.3 . . ?
C13 C28 C27 124.9(3) . . ?
C13 C28 C29 119.4(3) . . ?
C29 C28 C27 115.8(3) . . ?
O3 C29 C28 120.6(3) . . ?
O3 C29 C81 116.1(3) . . ?
C81 C29 C28 123.3(3) . . ?
C14 C30 H30 118.5 . . ?
C31 C30 C14 123.0(3) . . ?
C31 C30 H30 118.5 . . ?
C17 C31 C32 119.6(3) . . ?
C30 C31 C17 118.7(3) . . ?
C30 C31 C32 121.7(3) . . ?
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 . . ?
C200 C33 H33 119.4 . . ?
C34 C33 C200 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C12 C36 H36 119.5 . . ?
C35 C36 C12 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
O6 C37 C38 123.9(3) . . ?
O6 C37 C41 119.2(3) . . ?
C38 C37 C41 116.9(3) . . ?
C73 C38 C201 117.6(3) . . ?
C73 C38 C37 120.2(3) . . ?
C37 C38 C201 122.1(3) . . ?
C73 C39 N6 116.7(3) . . ?
C73 C39 C40 119.6(3) . . ?
C40 C39 N6 123.7(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
N5 C41 C37 113.9(3) . . ?
C40 C41 N5 124.3(3) . . ?
C40 C41 C37 121.8(3) . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N7 123.6(4) . . ?
C44 C43 C48 120.8(4) . . ?
C48 C43 N7 115.4(4) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(5) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 120.3 . . ?
C47 C48 C43 119.5(5) . . ?
C47 C48 H48 120.3 . . ?
O7 C49 C50 118.9(3) . . ?
O7 C49 C55 123.4(3) . . ?
C55 C49 C50 117.7(3) . . ?
O4 C50 C49 121.0(3) . . ?
C52 C50 O4 117.8(4) . . ?
C52 C50 C49 120.9(4) . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52 119.8 . . ?
C50 C52 C53 120.3(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 N12 128.2(4) . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 N12 112.3(4) . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C49 C55 C56 122.2(3) . . ?
C54 C55 C49 119.9(3) . . ?
C54 C55 C56 117.9(3) . . ?
N9 C56 C55 123.4(3) . . ?
N9 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
C9 C57 H57 119.1 . . ?
C58 C57 C9 121.8(3) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.2(3) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C8 C60 H60 119.4 . . ?
C59 C60 C8 121.1(3) . . ?
C59 C60 H60 119.4 . . ?
C4 C61 H61A 109.5 . . ?
C4 C61 H61B 109.5 . . ?
C4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C3 C62 H62 120.0 . . ?
C63 C62 C3 119.9(3) . . ?
C63 C62 H62 120.0 . . ?
O8 C63 C6 120.7(3) . . ?
O8 C63 C62 116.1(3) . . ?
C62 C63 C6 123.3(3) . . ?
O8 C64 C69 120.6(3) . . ?
C65 C64 O8 116.2(3) . . ?
C65 C64 C69 123.2(3) . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
N11 C66 C65 121.0(3) . . ?
N11 C66 C67 119.3(4) . . ?
C65 C66 C67 119.7(3) . . ?
C66 C67 C70 119.6(3) . . ?
C68 C67 C66 118.3(3) . . ?
C68 C67 C70 122.1(3) . . ?
C67 C68 H68 118.3 . . ?
C67 C68 C69 123.4(3) . . ?
C69 C68 H68 118.3 . . ?
C7 C69 C64 119.6(3) . . ?
C7 C69 C68 124.5(3) . . ?
C64 C69 C68 115.8(3) . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N11 C71 H71A 108.5 . . ?
N11 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C72 C71 N11 115.1(5) . . ?
C72 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N13 N12 C53 111.1(5) . . ?
N12 N13 C75 109.2(5) . . ?
C76 C75 N13 114.5(7) . . ?
C76 C75 C80 122.0(6) . . ?
C80 C75 N13 123.4(6) . . ?
C75 C76 H76 120.8 . . ?
C75 C76 C77 118.5(8) . . ?
C77 C76 H76 120.8 . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.4(7) . . ?
C78 C77 H77 119.3 . . ?
C77 C78 H78 119.3 . . ?
C79 C78 C77 121.4(7) . . ?
C79 C78 H78 119.3 . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.8(9) . . ?
C80 C79 H79 120.6 . . ?
C75 C80 C79 117.8(7) . . ?
C75 C80 H80 121.1 . . ?
C79 C80 H80 121.1 . . ?
C24 C81 H81 120.4 . . ?
C29 C81 C24 119.2(3) . . ?
C29 C81 H81 120.4 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N16 C82 H82A 109.5 . . ?
N16 C82 H82B 109.5 . . ?
N16 C82 H82C 109.5 . . ?
C82 N16 C85 114.7(6) . . ?
C84 N16 C82 121.0(7) . . ?
C84 N16 C85 124.2(7) . . ?
O9 C84 N16 122.9(10) . . ?
O9 C84 H84 118.6 . . ?
N16 C84 H84 118.6 . . ?
N16 C85 H85A 109.5 . . ?
N16 C85 H85B 109.5 . . ?
N16 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O10 N20 O11 130.8(6) . . ?
O10 N20 O5 111.9(6) . . ?
O11 N20 O5 116.6(6) . . ?
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
Al1 O1 1.885(2) . ?
Al1 O2 1.893(2) . ?
Al1 N3 1.982(3) . ?
Al1 O6 1.846(2) . ?
Al1 O7 1.846(2) . ?
Al1 N9 1.989(3) . ?
O1 C10 1.288(4) . ?
O2 C11 1.285(4) . ?
O3 C15 1.372(4) . ?
O3 C29 1.368(4) . ?
N2 N3 1.409(4) . ?
N2 C11 1.311(4) . ?
N3 C201 1.287(4) . ?
O6 C37 1.303(4) . ?
O7 C49 1.307(4) . ?
O8 C63 1.369(4) . ?
O8 C64 1.367(4) . ?
O9 C84 1.200(8) . ?
N1 H1 0.8600 . ?
N1 C2 1.447(5) . ?
N1 C3 1.345(5) . ?
C200 C11 1.490(4) . ?
C200 C12 1.391(4) . ?
C200 C33 1.395(4) . ?
C201 H201 0.9300 . ?
C201 C38 1.453(4) . ?
C73 H73 0.9300 . ?
C73 C38 1.398(4) . ?
C73 C39 1.377(5) . ?
N5 C41 1.380(4) . ?
N5 C42 1.426(5) . ?
N6 N7 1.269(4) . ?
N6 C39 1.414(4) . ?
N7 C43 1.434(4) . ?
O4 C50 1.372(5) . ?
O4 C51 1.422(5) . ?
N9 N10 1.408(4) . ?
N9 C56 1.287(4) . ?
N10 C10 1.311(4) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 C66 1.354(5) . ?
N11 C71 1.460(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.439(5) . ?
C3 C62 1.401(5) . ?
C4 C5 1.358(5) . ?
C4 C61 1.505(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.426(5) . ?
C6 C7 1.405(5) . ?
C6 C63 1.399(5) . ?
C7 C8 1.491(5) . ?
C7 C69 1.403(5) . ?
C8 C9 1.401(5) . ?
C8 C60 1.393(5) . ?
C9 C10 1.487(4) . ?
C9 C57 1.391(4) . ?
C12 C13 1.500(4) . ?
C12 C36 1.404(5) . ?
C13 C14 1.404(4) . ?
C13 C28 1.409(4) . ?
C14 C15 1.399(5) . ?
C14 C30 1.419(4) . ?
C15 C16 1.364(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C17 N14 1.345(4) . ?
C17 C31 1.436(5) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 C19 1.465(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.466(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.511(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N15 1.454(5) . ?
N15 H15 0.8600 . ?
N15 C24 1.351(4) . ?
C24 C25 1.437(5) . ?
C24 C81 1.399(5) . ?
C25 C26 1.502(5) . ?
C25 C27 1.365(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.421(5) . ?
C28 C29 1.409(5) . ?
C29 C81 1.371(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(5) . ?
C31 C32 1.500(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.413(4) . ?
C37 C41 1.426(5) . ?
C39 C40 1.396(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.374(5) . ?
C43 C48 1.379(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.375(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.426(5) . ?
C49 C55 1.409(5) . ?
C50 C52 1.372(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.396(6) . ?
C53 C54 1.377(5) . ?
C53 N12 1.467(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(5) . ?
C55 C56 1.443(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.376(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.382(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(5) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C63 1.370(5) . ?
C64 C65 1.364(5) . ?
C64 C69 1.411(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(5) . ?
C66 C67 1.438(5) . ?
C67 C68 1.363(5) . ?
C67 C70 1.501(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.416(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.399(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N12 N13 1.203(5) . ?
N13 C75 1.517(7) . ?
C75 C76 1.341(8) . ?
C75 C80 1.376(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.368(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.348(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.332(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.426(9) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82 N16 1.427(9) . ?
N16 C84 1.324(9) . ?
N16 C85 1.460(8) . ?
C84 H84 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
N20 O10 1.110(5) . ?
N20 O11 1.126(5) . ?
N20 O5 1.134(6) . ?
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
Al1 O1 C10 N10 1.3(4) . . . . ?
Al1 O1 C10 C9 -179.2(2) . . . . ?
Al1 O2 C11 N2 2.4(4) . . . . ?
Al1 O2 C11 C200 -177.1(2) . . . . ?
Al1 N3 C201 C38 3.4(5) . . . . ?
Al1 O6 C37 C38 1.0(5) . . . . ?
Al1 O6 C37 C41 -178.7(3) . . . . ?
Al1 O7 C49 C50 170.0(3) . . . . ?
Al1 O7 C49 C55 -10.9(5) . . . . ?
Al1 N9 N10 C10 -0.7(3) . . . . ?
Al1 N9 C56 C55 3.9(5) . . . . ?
O1 Al1 O2 C11 91.9(2) . . . . ?
O1 Al1 O6 C37 -94.9(3) . . . . ?
O1 Al1 O7 C49 12.4(8) . . . . ?
O2 Al1 O1 C10 89.3(2) . . . . ?
O2 Al1 O6 C37 -4.3(8) . . . . ?
O2 Al1 O7 C49 -81.4(3) . . . . ?
O3 C15 C16 C17 -179.6(3) . . . . ?
O3 C29 C81 C24 179.9(3) . . . . ?
N2 N3 C201 C38 -179.9(3) . . . . ?
N3 Al1 O1 C10 168.4(2) . . . . ?
N3 Al1 O2 C11 -2.0(2) . . . . ?
N3 Al1 O6 C37 -1.1(3) . . . . ?
N3 Al1 O7 C49 -160.5(3) . . . . ?
N3 N2 C11 O2 -1.1(4) . . . . ?
N3 N2 C11 C200 178.4(2) . . . . ?
N3 C201 C38 C73 175.9(3) . . . . ?
N3 C201 C38 C37 -3.6(5) . . . . ?
O6 Al1 O1 C10 -101.4(2) . . . . ?
O6 Al1 O2 C11 1.3(7) . . . . ?
O6 Al1 O7 C49 109.2(3) . . . . ?
O6 C37 C38 C201 1.4(5) . . . . ?
O6 C37 C38 C73 -178.1(3) . . . . ?
O6 C37 C41 N5 -3.6(5) . . . . ?
O6 C37 C41 C40 176.3(3) . . . . ?
O7 Al1 O1 C10 -4.6(7) . . . . ?
O7 Al1 O2 C11 -99.4(2) . . . . ?
O7 Al1 O6 C37 96.3(3) . . . . ?
O7 C49 C50 O4 -0.4(6) . . . . ?
O7 C49 C50 C52 173.2(4) . . . . ?
O7 C49 C55 C54 -173.2(3) . . . . ?
O7 C49 C55 C56 6.1(6) . . . . ?
O8 C64 C65 C66 179.2(3) . . . . ?
O8 C64 C69 C7 -2.3(5) . . . . ?
O8 C64 C69 C68 -179.3(3) . . . . ?
N1 C3 C4 C5 178.9(3) . . . . ?
N1 C3 C4 C61 0.2(6) . . . . ?
N1 C3 C62 C63 -179.9(3) . . . . ?
C200 C12 C13 C14 96.4(4) . . . . ?
C200 C12 C13 C28 -89.9(4) . . . . ?
C200 C12 C36 C35 1.8(5) . . . . ?
C200 C33 C34 C35 0.5(6) . . . . ?
C73 C39 C40 C41 1.9(6) . . . . ?
N6 N7 C43 C44 26.6(5) . . . . ?
N6 N7 C43 C48 -158.4(4) . . . . ?
N6 C39 C40 C41 -179.2(4) . . . . ?
N7 N6 C39 C73 -169.7(3) . . . . ?
N7 N6 C39 C40 11.5(5) . . . . ?
N7 C43 C44 C45 174.8(4) . . . . ?
N7 C43 C48 C47 -176.3(4) . . . . ?
O4 C50 C52 C53 175.3(4) . . . . ?
N9 Al1 O1 C10 -1.2(2) . . . . ?
N9 Al1 O2 C11 171.0(2) . . . . ?
N9 Al1 O6 C37 -173.9(3) . . . . ?
N9 Al1 O7 C49 9.1(3) . . . . ?
N9 N10 C10 O1 -0.4(4) . . . . ?
N9 N10 C10 C9 -179.8(3) . . . . ?
N10 N9 C56 C55 177.9(3) . . . . ?
N11 C66 C67 C68 178.4(3) . . . . ?
N11 C66 C67 C70 -0.9(5) . . . . ?
C2 N1 C3 C4 -179.6(4) . . . . ?
C2 N1 C3 C62 0.5(6) . . . . ?
C3 N1 C2 C1 -171.5(4) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C3 C62 C63 O8 -179.2(3) . . . . ?
C3 C62 C63 C6 0.1(5) . . . . ?
C4 C3 C62 C63 0.2(5) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C4 C5 C6 C63 -1.4(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C5 C6 C7 C69 177.8(3) . . . . ?
C5 C6 C63 O8 179.7(3) . . . . ?
C5 C6 C63 C62 0.4(5) . . . . ?
C6 C7 C8 C9 -89.9(4) . . . . ?
C6 C7 C8 C60 85.7(4) . . . . ?
C6 C7 C69 C64 3.7(5) . . . . ?
C6 C7 C69 C68 -179.5(3) . . . . ?
C7 C6 C63 O8 0.0(5) . . . . ?
C7 C6 C63 C62 -179.3(3) . . . . ?
C7 C8 C9 C10 -5.0(5) . . . . ?
C7 C8 C9 C57 175.8(3) . . . . ?
C7 C8 C60 C59 -176.1(4) . . . . ?
C8 C7 C69 C64 179.8(3) . . . . ?
C8 C7 C69 C68 -3.4(5) . . . . ?
C8 C9 C10 O1 -3.3(5) . . . . ?
C8 C9 C10 N10 176.3(3) . . . . ?
C8 C9 C57 C58 -0.5(5) . . . . ?
C9 C8 C60 C59 -0.3(6) . . . . ?
C9 C57 C58 C59 0.8(6) . . . . ?
C10 C9 C57 C58 -179.8(3) . . . . ?
C11 N2 N3 Al1 -0.7(3) . . . . ?
C11 N2 N3 C201 -177.9(3) . . . . ?
C11 C200 C12 C13 -4.2(5) . . . . ?
C11 C200 C12 C36 178.8(3) . . . . ?
C11 C200 C33 C34 -179.9(3) . . . . ?
C12 C200 C11 O2 -1.4(4) . . . . ?
C12 C200 C11 N2 179.1(3) . . . . ?
C12 C200 C33 C34 0.4(5) . . . . ?
C12 C13 C14 C15 173.9(3) . . . . ?
C12 C13 C14 C30 -8.2(5) . . . . ?
C12 C13 C28 C27 7.3(5) . . . . ?
C12 C13 C28 C29 -173.3(3) . . . . ?
C13 C12 C36 C35 -175.4(3) . . . . ?
C13 C14 C15 O3 -0.7(5) . . . . ?
C13 C14 C15 C16 179.9(3) . . . . ?
C13 C14 C30 C31 -179.9(3) . . . . ?
C13 C28 C29 O3 -1.0(5) . . . . ?
C13 C28 C29 C81 177.4(3) . . . . ?
C14 C13 C28 C27 -178.8(3) . . . . ?
C14 C13 C28 C29 0.7(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C14 C30 C31 C17 0.3(5) . . . . ?
C14 C30 C31 C32 179.1(3) . . . . ?
C15 O3 C29 C28 0.6(5) . . . . ?
C15 O3 C29 C81 -178.0(3) . . . . ?
C15 C14 C30 C31 -1.8(5) . . . . ?
C15 C16 C17 N14 177.4(3) . . . . ?
C15 C16 C17 C31 -1.5(5) . . . . ?
C16 C17 N14 C19 -2.2(6) . . . . ?
C16 C17 C31 C30 1.4(5) . . . . ?
C16 C17 C31 C32 -177.4(3) . . . . ?
C17 N14 C19 C20 81.3(6) . . . . ?
N14 C17 C31 C30 -177.6(3) . . . . ?
N14 C17 C31 C32 3.6(5) . . . . ?
C21 C22 N15 C24 179.1(4) . . . . ?
C22 N15 C24 C25 -179.2(4) . . . . ?
C22 N15 C24 C81 0.3(6) . . . . ?
N15 C24 C25 C26 -5.3(6) . . . . ?
N15 C24 C25 C27 176.7(3) . . . . ?
N15 C24 C81 C29 -177.8(3) . . . . ?
C24 C25 C27 C28 1.0(5) . . . . ?
C25 C24 C81 C29 1.7(5) . . . . ?
C25 C27 C28 C13 -178.7(3) . . . . ?
C25 C27 C28 C29 1.9(5) . . . . ?
C26 C25 C27 C28 -177.0(3) . . . . ?
C27 C28 C29 O3 178.5(3) . . . . ?
C27 C28 C29 C81 -3.1(5) . . . . ?
C28 C13 C14 C15 0.2(5) . . . . ?
C28 C13 C14 C30 178.2(3) . . . . ?
C28 C29 C81 C24 1.3(5) . . . . ?
C29 O3 C15 C14 0.3(5) . . . . ?
C29 O3 C15 C16 179.8(3) . . . . ?
C30 C14 C15 O3 -178.8(3) . . . . ?
C30 C14 C15 C16 1.7(5) . . . . ?
C31 C17 N14 C19 176.8(4) . . . . ?
C33 C200 C11 O2 178.9(3) . . . . ?
C33 C200 C11 N2 -0.6(4) . . . . ?
C33 C200 C12 C13 175.5(3) . . . . ?
C33 C200 C12 C36 -1.6(5) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C12 -1.0(6) . . . . ?
C36 C12 C13 C14 -86.5(4) . . . . ?
C36 C12 C13 C28 87.2(4) . . . . ?
C38 C73 C39 N6 177.4(3) . . . . ?
C38 C73 C39 C40 -3.7(5) . . . . ?
C38 C37 C41 N5 176.7(3) . . . . ?
C38 C37 C41 C40 -3.4(5) . . . . ?
C39 C73 C38 C201 -177.6(3) . . . . ?
C39 C73 C38 C37 1.9(5) . . . . ?
C39 N6 N7 C43 -175.6(3) . . . . ?
C39 C40 C41 N5 -178.4(4) . . . . ?
C39 C40 C41 C37 1.7(6) . . . . ?
C41 C37 C38 C201 -178.9(3) . . . . ?
C41 C37 C38 C73 1.6(5) . . . . ?
C42 N5 C41 C37 176.9(4) . . . . ?
C42 N5 C41 C40 -3.0(7) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C44 C43 C48 C47 -1.2(7) . . . . ?
C44 C45 C46 C47 0.2(8) . . . . ?
C45 C46 C47 C48 -1.2(9) . . . . ?
C46 C47 C48 C43 1.7(8) . . . . ?
C48 C43 C44 C45 0.1(6) . . . . ?
C49 C50 C52 C53 1.4(6) . . . . ?
C49 C55 C56 N9 -3.0(6) . . . . ?
C50 C49 C55 C54 5.9(5) . . . . ?
C50 C49 C55 C56 -174.8(3) . . . . ?
C50 C52 C53 C54 3.1(6) . . . . ?
C50 C52 C53 N12 -176.2(4) . . . . ?
C51 O4 C50 C49 -51.1(6) . . . . ?
C51 O4 C50 C52 135.1(4) . . . . ?
C52 C53 C54 C55 -3.1(6) . . . . ?
C52 C53 N12 N13 -0.2(7) . . . . ?
C53 C54 C55 C49 -1.5(6) . . . . ?
C53 C54 C55 C56 179.2(4) . . . . ?
C53 N12 N13 C75 179.0(4) . . . . ?
C54 C53 N12 N13 -179.6(4) . . . . ?
C54 C55 C56 N9 176.3(3) . . . . ?
C55 C49 C50 O4 -179.6(4) . . . . ?
C55 C49 C50 C52 -5.9(6) . . . . ?
C56 N9 N10 C10 -175.5(3) . . . . ?
C57 C9 C10 O1 175.9(3) . . . . ?
C57 C9 C10 N10 -4.5(5) . . . . ?
C57 C58 C59 C60 -0.7(6) . . . . ?
C58 C59 C60 C8 0.5(6) . . . . ?
C60 C8 C9 C10 179.5(3) . . . . ?
C60 C8 C9 C57 0.3(5) . . . . ?
C61 C4 C5 C6 -179.5(4) . . . . ?
C62 C3 C4 C5 -1.2(5) . . . . ?
C62 C3 C4 C61 -179.9(4) . . . . ?
C63 O8 C64 C65 -179.0(3) . . . . ?
C63 O8 C64 C69 -0.3(5) . . . . ?
C63 C6 C7 C8 -178.8(3) . . . . ?
C63 C6 C7 C69 -2.6(5) . . . . ?
C64 O8 C63 C6 1.4(5) . . . . ?
C64 O8 C63 C62 -179.2(3) . . . . ?
C64 C65 C66 N11 -179.2(3) . . . . ?
C64 C65 C66 C67 0.5(5) . . . . ?
C65 C64 C69 C7 176.3(3) . . . . ?
C65 C64 C69 C68 -0.7(5) . . . . ?
C65 C66 C67 C68 -1.3(5) . . . . ?
C65 C66 C67 C70 179.4(3) . . . . ?
C66 N11 C71 C72 158.5(7) . . . . ?
C66 C67 C68 C69 1.1(5) . . . . ?
C67 C68 C69 C7 -177.1(3) . . . . ?
C67 C68 C69 C64 -0.1(5) . . . . ?
C69 C7 C8 C9 93.9(4) . . . . ?
C69 C7 C8 C60 -90.5(4) . . . . ?
C69 C64 C65 C66 0.5(5) . . . . ?
C70 C67 C68 C69 -179.6(3) . . . . ?
C71 N11 C66 C65 3.6(6) . . . . ?
C71 N11 C66 C67 -176.1(4) . . . . ?
N12 C53 C54 C55 176.3(4) . . . . ?
N12 N13 C75 C76 174.4(5) . . . . ?
N12 N13 C75 C80 -10.4(9) . . . . ?
N13 C75 C76 C77 179.2(6) . . . . ?
N13 C75 C80 C79 -178.0(7) . . . . ?
C75 C76 C77 C78 -2.8(12) . . . . ?
C76 C75 C80 C79 -3.2(12) . . . . ?
C76 C77 C78 C79 0.9(15) . . . . ?
C77 C78 C79 C80 -0.2(15) . . . . ?
C78 C79 C80 C75 1.2(14) . . . . ?
C80 C75 C76 C77 3.9(11) . . . . ?
C81 C24 C25 C26 175.2(4) . . . . ?
C81 C24 C25 C27 -2.8(5) . . . . ?
C82 N16 C84 O9 -180.0(10) . . . . ?
C85 N16 C84 O9 -4.8(13) . . . . ?
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 -0.782 0.000 0.500 754.3 182.2 '4 DMF,4 water'
2 0.000 0.500 1.000 100.9 20.2 ?
