#------------------------------------------------------------------------------
#$Date: 2023-07-07 00:54:07 +0300 (Fri, 07 Jul 2023) $
#$Revision: 285064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131842.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_7131842
loop_
_publ_author_name
'Balayan, Kajal'
'Sharma, Himanshu'
'Vanka, Kumar'
'Ravindranathan, Sapna'
'Gonnade, Rajesh G.'
'Sen, Sakya S.'
_publ_section_title
;
 On the competition between six-membered and five-membered NHC towards
 alane centered ring expansion.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8540
_journal_page_last               8543
_journal_paper_doi               10.1039/d3cc02063k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C117 H165 Al2 N8'
_chemical_formula_sum            'C117 H165 Al2 N8'
_chemical_formula_weight         1737.53
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.341(7)
_cell_angle_beta                 93.667(7)
_cell_angle_gamma                113.676(7)
_cell_formula_units_Z            1
_cell_length_a                   11.973(3)
_cell_length_b                   12.393(3)
_cell_length_c                   20.373(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.26
_cell_volume                     2703.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            144125
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       Plate
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7432
_exptl_transmission_factor_min   0.7162
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         13033
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+2.1759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10323
_reflns_number_total             13033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02063k2.cif
_cod_data_source_block           mo_AlH2Idipp_0m_a
_cod_original_cell_volume        2703.7(10)
_cod_database_code               7131842
_shelx_shelxl_version_number     2014/7
_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.
;
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 0.74159(4) 0.72090(4) 0.76405(2) 0.01558(10) Uani 1 1 d . . . . .
H1 H 0.8168(18) 0.8277(18) 0.8172(10) 0.028(5) Uiso 1 1 d . . . . .
N1 N 0.97181(12) 0.67356(11) 0.79458(6) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.82182(12) 0.50264(11) 0.75424(6) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.71155(11) 0.75322(11) 0.68122(6) 0.0161(2) Uani 1 1 d . . . . .
N4 N 0.46680(11) 0.63036(11) 0.76897(6) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.84919(13) 0.62257(13) 0.76973(7) 0.0157(3) Uani 1 1 d . . . . .
C2 C 1.01881(15) 0.58828(14) 0.79459(8) 0.0212(3) Uani 1 1 d . . . . .
H2 H 1.1013 0.6026 0.8096 0.025 Uiso 1 1 calc R U . . .
C3 C 0.92440(15) 0.48097(14) 0.76911(8) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.9275 0.4046 0.7625 0.025 Uiso 1 1 calc R U . . .
C4 C 1.04462(14) 0.79838(14) 0.82758(8) 0.0216(3) Uani 1 1 d . . . . .
C5 C 1.10730(15) 0.88037(15) 0.78910(9) 0.0246(3) Uani 1 1 d . . . . .
C6 C 1.17847(17) 0.99875(16) 0.82370(11) 0.0339(4) Uani 1 1 d . . . . .
H6 H 1.2227 1.0580 0.7995 0.041 Uiso 1 1 calc R U . . .
C7 C 1.18541(19) 1.03083(17) 0.89264(11) 0.0395(5) Uani 1 1 d . . . . .
H7 H 1.2345 1.1117 0.9151 0.047 Uiso 1 1 calc R U . . .
C8 C 1.12258(18) 0.94764(17) 0.92896(10) 0.0358(4) Uani 1 1 d . . . . .
H8 H 1.1285 0.9716 0.9762 0.043 Uiso 1 1 calc R U . . .
C9 C 1.04976(16) 0.82783(16) 0.89741(9) 0.0270(4) Uani 1 1 d . . . . .
C10 C 1.10037(15) 0.84311(15) 0.71363(9) 0.0253(3) Uani 1 1 d . . . . .
H10 H 1.0164 0.7779 0.6960 0.030 Uiso 1 1 calc R U . . .
C11 C 1.19504(19) 0.79153(19) 0.69725(11) 0.0370(4) Uani 1 1 d . . . . .
H11A H 1.1855 0.7634 0.6485 0.056 Uiso 1 1 calc R U . . .
H11B H 1.1815 0.7240 0.7197 0.056 Uiso 1 1 calc R U . . .
H11C H 1.2785 0.8544 0.7131 0.056 Uiso 1 1 calc R U . . .
C12 C 1.11874(17) 0.94612(17) 0.67739(10) 0.0325(4) Uani 1 1 d . . . . .
H12A H 1.1053 0.9157 0.6287 0.049 Uiso 1 1 calc R U . . .
H12B H 1.2029 1.0086 0.6911 0.049 Uiso 1 1 calc R U . . .
H12C H 1.0599 0.9802 0.6891 0.049 Uiso 1 1 calc R U . . .
C13 C 0.97953(17) 0.73720(17) 0.93820(9) 0.0300(4) Uani 1 1 d . . . . .
H13 H 0.9377 0.6571 0.9067 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8799(2) 0.7664(3) 0.96866(15) 0.0588(7) Uani 1 1 d . . . . .
H14A H 0.8245 0.7715 0.9329 0.088 Uiso 1 1 calc R U . . .
H14B H 0.9181 0.8436 1.0008 0.088 Uiso 1 1 calc R U . . .
H14C H 0.8328 0.7028 0.9919 0.088 Uiso 1 1 calc R U . . .
C15 C 1.0647(2) 0.7250(3) 0.99256(13) 0.0554(7) Uani 1 1 d . . . . .
H15A H 1.1262 0.7028 0.9719 0.083 Uiso 1 1 calc R U . . .
H15B H 1.0162 0.6625 1.0160 0.083 Uiso 1 1 calc R U . . .
H15C H 1.1064 0.8019 1.0247 0.083 Uiso 1 1 calc R U . . .
C16 C 0.70139(14) 0.40297(13) 0.73207(8) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.63278(15) 0.35488(14) 0.78191(8) 0.0215(3) Uani 1 1 d . . . . .
C18 C 0.52403(16) 0.25170(15) 0.76001(9) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.4752 0.2159 0.7921 0.032 Uiso 1 1 calc R U . . .
C19 C 0.48550(16) 0.20015(15) 0.69243(10) 0.0302(4) Uani 1 1 d . . . . .
H19 H 0.4114 0.1290 0.6789 0.036 Uiso 1 1 calc R U . . .
C20 C 0.55355(16) 0.25094(15) 0.64461(9) 0.0263(4) Uani 1 1 d . . . . .
H20 H 0.5249 0.2154 0.5983 0.032 Uiso 1 1 calc R U . . .
C21 C 0.66434(14) 0.35432(13) 0.66340(8) 0.0201(3) Uani 1 1 d . . . . .
C22 C 0.67452(17) 0.41025(16) 0.85648(8) 0.0260(3) Uani 1 1 d . . . . .
H22 H 0.7290 0.4976 0.8607 0.031 Uiso 1 1 calc R U . . .
C23 C 0.56726(19) 0.40176(18) 0.89579(10) 0.0341(4) Uani 1 1 d . . . . .
H23A H 0.5146 0.4319 0.8730 0.051 Uiso 1 1 calc R U . . .
H23B H 0.5998 0.4503 0.9414 0.051 Uiso 1 1 calc R U . . .
H23C H 0.5188 0.3176 0.8981 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7507(2) 0.3530(2) 0.88862(10) 0.0371(4) Uani 1 1 d . . . . .
H24A H 0.6984 0.2681 0.8873 0.056 Uiso 1 1 calc R U . . .
H24B H 0.7828 0.3953 0.9354 0.056 Uiso 1 1 calc R U . . .
H24C H 0.8196 0.3591 0.8637 0.056 Uiso 1 1 calc R U . . .
C25 C 0.74108(15) 0.40582(15) 0.61023(8) 0.0235(3) Uani 1 1 d . . . . .
H25 H 0.7930 0.4934 0.6285 0.028 Uiso 1 1 calc R U . . .
C26 C 0.66093(18) 0.39346(16) 0.54514(9) 0.0302(4) Uani 1 1 d . . . . .
H26A H 0.7138 0.4337 0.5137 0.045 Uiso 1 1 calc R U . . .
H26B H 0.6041 0.4308 0.5554 0.045 Uiso 1 1 calc R U . . .
H26C H 0.6137 0.3080 0.5247 0.045 Uiso 1 1 calc R U . . .
C27 C 0.82707(18) 0.34375(19) 0.59470(10) 0.0351(4) Uani 1 1 d . . . . .
H27A H 0.7779 0.2572 0.5782 0.053 Uiso 1 1 calc R U . . .
H27B H 0.8823 0.3568 0.6357 0.053 Uiso 1 1 calc R U . . .
H27C H 0.8759 0.3775 0.5603 0.053 Uiso 1 1 calc R U . . .
C28 C 0.58055(14) 0.61644(15) 0.78919(8) 0.0206(3) Uani 1 1 d . . . . .
H28A H 0.5651 0.5319 0.7709 0.025 Uiso 1 1 calc R U . . .
H28B H 0.5915 0.6274 0.8388 0.025 Uiso 1 1 calc R U . . .
C29 C 0.47804(14) 0.73401(14) 0.74061(8) 0.0187(3) Uani 1 1 d . . . . .
H29A H 0.5525 0.8048 0.7646 0.022 Uiso 1 1 calc R U . . .
H29B H 0.4057 0.7517 0.7481 0.022 Uiso 1 1 calc R U . . .
C30 C 0.48677(15) 0.71527(15) 0.66544(8) 0.0223(3) Uani 1 1 d . . . . .
H30A H 0.5026 0.7918 0.6508 0.027 Uiso 1 1 calc R U . . .
H30B H 0.4061 0.6546 0.6410 0.027 Uiso 1 1 calc R U . . .
C31 C 0.58682(14) 0.67419(14) 0.64503(8) 0.0199(3) Uani 1 1 d . . . . .
H31A H 0.5643 0.5919 0.6532 0.024 Uiso 1 1 calc R U . . .
H31B H 0.5887 0.6701 0.5962 0.024 Uiso 1 1 calc R U . . .
C32 C 0.78025(13) 0.85221(13) 0.65182(8) 0.0175(3) Uani 1 1 d . . . . .
C33 C 0.81170(14) 0.97315(14) 0.68451(8) 0.0200(3) Uani 1 1 d . . . . .
C34 C 0.87977(16) 1.06733(15) 0.65418(9) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.9011 1.1478 0.6767 0.031 Uiso 1 1 calc R U . . .
C35 C 0.91701(17) 1.04708(16) 0.59248(10) 0.0311(4) Uani 1 1 d . . . . .
H35 H 0.9633 1.1126 0.5727 0.037 Uiso 1 1 calc R U . . .
C36 C 0.88570(16) 0.92963(16) 0.55994(9) 0.0276(4) Uani 1 1 d . . . . .
H36 H 0.9100 0.9152 0.5171 0.033 Uiso 1 1 calc R U . . .
C37 C 0.81952(15) 0.83206(14) 0.58832(8) 0.0209(3) Uani 1 1 d . . . . .
C38 C 0.77098(15) 1.00744(14) 0.75081(8) 0.0217(3) Uani 1 1 d . . . . .
H38 H 0.7283 0.9318 0.7677 0.026 Uiso 1 1 calc R U . . .
C39 C 0.88006(18) 1.09299(16) 0.80455(10) 0.0326(4) Uani 1 1 d . . . . .
H39A H 0.9384 1.0568 0.8101 0.049 Uiso 1 1 calc R U . . .
H39B H 0.8500 1.1070 0.8473 0.049 Uiso 1 1 calc R U . . .
H39C H 0.9214 1.1698 0.7905 0.049 Uiso 1 1 calc R U . . .
C40 C 0.67794(17) 1.06188(16) 0.74123(10) 0.0296(4) Uani 1 1 d . . . . .
H40A H 0.7179 1.1379 0.7262 0.044 Uiso 1 1 calc R U . . .
H40B H 0.6482 1.0769 0.7840 0.044 Uiso 1 1 calc R U . . .
H40C H 0.6083 1.0056 0.7074 0.044 Uiso 1 1 calc R U . . .
C41 C 0.79166(15) 0.70655(15) 0.54897(8) 0.0223(3) Uani 1 1 d . . . . .
H41 H 0.7476 0.6474 0.5768 0.027 Uiso 1 1 calc R U . . .
C42 C 0.70631(18) 0.67710(18) 0.48275(9) 0.0307(4) Uani 1 1 d . . . . .
H42A H 0.7494 0.7309 0.4534 0.046 Uiso 1 1 calc R U . . .
H42B H 0.6320 0.6883 0.4922 0.046 Uiso 1 1 calc R U . . .
H42C H 0.6831 0.5934 0.4604 0.046 Uiso 1 1 calc R U . . .
C43 C 0.90966(17) 0.69121(16) 0.53473(9) 0.0283(4) Uani 1 1 d . . . . .
H43A H 0.8876 0.6100 0.5087 0.042 Uiso 1 1 calc R U . . .
H43B H 0.9601 0.7031 0.5774 0.042 Uiso 1 1 calc R U . . .
H43C H 0.9564 0.7507 0.5091 0.042 Uiso 1 1 calc R U . . .
C44 C 0.37741(14) 0.59334(14) 0.81346(8) 0.0177(3) Uani 1 1 d . . . . .
C45 C 0.28125(14) 0.47667(14) 0.79449(8) 0.0213(3) Uani 1 1 d . . . . .
C46 C 0.19871(16) 0.43432(16) 0.83948(10) 0.0288(4) Uani 1 1 d . . . . .
H46 H 0.1348 0.3552 0.8275 0.035 Uiso 1 1 calc R U . . .
C47 C 0.20847(17) 0.50557(19) 0.90102(10) 0.0340(4) Uani 1 1 d . . . . .
H47 H 0.1514 0.4756 0.9311 0.041 Uiso 1 1 calc R U . . .
C48 C 0.30126(17) 0.62049(18) 0.91886(9) 0.0304(4) Uani 1 1 d . . . . .
H48 H 0.3066 0.6694 0.9610 0.037 Uiso 1 1 calc R U . . .
C49 C 0.38732(15) 0.66635(15) 0.87625(8) 0.0222(3) Uani 1 1 d . . . . .
C50 C 0.26517(15) 0.40069(15) 0.72506(9) 0.0259(4) Uani 1 1 d . . . . .
H50 H 0.3466 0.4301 0.7082 0.031 Uiso 1 1 calc R U . . .
C51 C 0.22333(19) 0.26702(16) 0.72443(12) 0.0408(5) Uani 1 1 d . . . . .
H51A H 0.2262 0.2252 0.6799 0.061 Uiso 1 1 calc R U . . .
H51B H 0.1388 0.2335 0.7348 0.061 Uiso 1 1 calc R U . . .
H51C H 0.2780 0.2564 0.7582 0.061 Uiso 1 1 calc R U . . .
C52 C 0.17395(19) 0.41955(19) 0.67744(10) 0.0362(4) Uani 1 1 d . . . . .
H52A H 0.2044 0.5051 0.6759 0.054 Uiso 1 1 calc R U . . .
H52B H 0.0937 0.3930 0.6936 0.054 Uiso 1 1 calc R U . . .
H52C H 0.1651 0.3726 0.6323 0.054 Uiso 1 1 calc R U . . .
C53 C 0.48891(17) 0.79273(16) 0.89918(8) 0.0273(4) Uani 1 1 d . . . . .
H53 H 0.5493 0.8047 0.8663 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4373(2) 0.88765(19) 0.89854(11) 0.0421(5) Uani 1 1 d . . . . .
H54A H 0.3971 0.8778 0.8531 0.063 Uiso 1 1 calc R U . . .
H54B H 0.5047 0.9683 0.9120 0.063 Uiso 1 1 calc R U . . .
H54C H 0.3770 0.8775 0.9300 0.063 Uiso 1 1 calc R U . . .
C55 C 0.55876(19) 0.8114(2) 0.96868(10) 0.0403(5) Uani 1 1 d . . . . .
H55A H 0.5907 0.7499 0.9685 0.060 Uiso 1 1 calc R U . . .
H55B H 0.5028 0.8048 1.0024 0.060 Uiso 1 1 calc R U . . .
H55C H 0.6275 0.8914 0.9796 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3854(3) -0.0197(2) 0.51876(13) 0.0558(6) Uani 1 1 d D U . . .
C57 C 0.4647(3) -0.0552(2) 0.55298(13) 0.0596(6) Uani 1 1 d D U . . .
H57 H 0.4399 -0.0936 0.5896 0.072 Uiso 1 1 calc R U . . .
C58 C 0.5756(3) -0.0360(2) 0.53504(13) 0.0585(6) Uani 1 1 d D U . . .
H58 H 0.6285 -0.0607 0.5592 0.070 Uiso 1 1 calc R U . . .
C59 C 0.2858(4) -0.0357(4) 0.53656(19) 0.0372(9) Uani 0.5 1 d D . P . .
H59A H 0.2419 -0.0056 0.5072 0.056 Uiso 0.5 1 calc R U P . .
H59B H 0.2371 -0.1219 0.5337 0.056 Uiso 0.5 1 calc R U P . .
H59C H 0.2981 0.0077 0.5830 0.056 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Al1 C28 108.20(6) . . ?
N3 Al1 C1 116.43(6) . . ?
C28 Al1 C1 104.06(6) . . ?
N3 Al1 H1 115.2(8) . . ?
C28 Al1 H1 113.6(8) . . ?
C1 Al1 H1 98.8(8) . . ?
C1 N1 C2 111.98(13) . . ?
C1 N1 C4 126.39(13) . . ?
C2 N1 C4 120.95(13) . . ?
C1 N2 C3 111.41(13) . . ?
C1 N2 C16 127.87(12) . . ?
C3 N2 C16 120.39(12) . . ?
C32 N3 C31 115.18(12) . . ?
C32 N3 Al1 130.37(10) . . ?
C31 N3 Al1 113.58(10) . . ?
C44 N4 C29 117.50(12) . . ?
C44 N4 C28 112.88(12) . . ?
C29 N4 C28 118.41(12) . . ?
N2 C1 N1 103.22(12) . . ?
N2 C1 Al1 132.84(11) . . ?
N1 C1 Al1 123.90(10) . . ?
C3 C2 N1 106.23(14) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 107.15(13) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 123.93(15) . . ?
C5 C4 N1 118.86(15) . . ?
C9 C4 N1 117.19(15) . . ?
C4 C5 C6 116.48(17) . . ?
C4 C5 C10 121.78(14) . . ?
C6 C5 C10 121.74(17) . . ?
C7 C6 C5 121.04(19) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.90(17) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.89(18) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 116.76(18) . . ?
C8 C9 C13 120.25(17) . . ?
C4 C9 C13 122.98(15) . . ?
C5 C10 C12 112.65(15) . . ?
C5 C10 C11 110.77(15) . . ?
C12 C10 C11 109.80(15) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.91(17) . . ?
C9 C13 C15 112.13(17) . . ?
C14 C13 C15 110.47(18) . . ?
C9 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.52(14) . . ?
C21 C16 N2 118.89(14) . . ?
C17 C16 N2 117.40(14) . . ?
C18 C17 C16 116.61(15) . . ?
C18 C17 C22 120.83(15) . . ?
C16 C17 C22 122.56(15) . . ?
C19 C18 C17 121.37(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.66(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.76(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.06(15) . . ?
C16 C21 C25 122.83(14) . . ?
C20 C21 C25 120.05(15) . . ?
C17 C22 C23 113.04(15) . . ?
C17 C22 C24 111.25(14) . . ?
C23 C22 C24 109.58(15) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.24(14) . . ?
C21 C25 C26 112.21(14) . . ?
C27 C25 C26 109.59(14) . . ?
C21 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 Al1 120.68(10) . . ?
N4 C28 H28A 107.2 . . ?
Al1 C28 H28A 107.2 . . ?
N4 C28 H28B 107.2 . . ?
Al1 C28 H28B 107.2 . . ?
H28A C28 H28B 106.8 . . ?
N4 C29 C30 113.16(13) . . ?
N4 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N4 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 115.02(13) . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N3 C31 C30 114.18(13) . . ?
N3 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C37 118.05(14) . . ?
C33 C32 N3 121.58(14) . . ?
C37 C32 N3 120.38(14) . . ?
C34 C33 C32 119.70(15) . . ?
C34 C33 C38 116.64(14) . . ?
C32 C33 C38 123.62(14) . . ?
C35 C34 C33 121.93(16) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 118.79(16) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 121.79(16) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 119.74(15) . . ?
C36 C37 C41 117.68(15) . . ?
C32 C37 C41 122.58(14) . . ?
C33 C38 C40 111.24(14) . . ?
C33 C38 C39 112.45(14) . . ?
C40 C38 C39 110.51(14) . . ?
C33 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.87(14) . . ?
C37 C41 C43 112.13(14) . . ?
C42 C41 C43 110.04(14) . . ?
C37 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 120.11(14) . . ?
C49 C44 N4 122.11(14) . . ?
C45 C44 N4 117.67(14) . . ?
C46 C45 C44 118.90(16) . . ?
C46 C45 C50 120.74(15) . . ?
C44 C45 C50 120.31(14) . . ?
C47 C46 C45 121.04(17) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 119.87(16) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 121.35(17) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C44 118.70(16) . . ?
C48 C49 C53 118.98(15) . . ?
C44 C49 C53 122.32(15) . . ?
C45 C50 C51 113.65(16) . . ?
C45 C50 C52 109.17(14) . . ?
C51 C50 C52 110.10(16) . . ?
C45 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C55 112.46(16) . . ?
C49 C53 C54 110.91(15) . . ?
C55 C53 C54 110.28(16) . . ?
C49 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C54 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C56 C57 120.1(3) . . ?
C59 C56 C58 121.7(3) . 2_656 ?
C57 C56 C58 118.2(3) . 2_656 ?
C58 C57 C56 120.9(3) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C56 120.9(2) . 2_656 ?
C57 C58 H58 119.5 . . ?
C56 C58 H58 119.5 2_656 . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N3 1.8426(14) . ?
Al1 C28 1.9982(17) . ?
Al1 C1 2.1085(16) . ?
Al1 H1 1.48(2) . ?
N1 C1 1.3663(19) . ?
N1 C2 1.3825(19) . ?
N1 C4 1.4523(19) . ?
N2 C1 1.3636(19) . ?
N2 C3 1.384(2) . ?
N2 C16 1.4539(19) . ?
N3 C32 1.4253(19) . ?
N3 C31 1.4775(19) . ?
N4 C44 1.4290(19) . ?
N4 C29 1.4540(19) . ?
N4 C28 1.4813(19) . ?
C2 C3 1.345(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.400(2) . ?
C5 C10 1.519(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(3) . ?
C10 C12 1.525(2) . ?
C10 C11 1.538(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(3) . ?
C13 C15 1.524(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(2) . ?
C16 C17 1.404(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.522(2) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(2) . ?
C22 C23 1.534(2) . ?
C22 C24 1.536(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(3) . ?
C25 C26 1.535(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.533(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.422(2) . ?
C32 C37 1.423(2) . ?
C33 C34 1.394(2) . ?
C33 C38 1.519(2) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.522(2) . ?
C38 C40 1.534(2) . ?
C38 C39 1.535(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.537(2) . ?
C41 C43 1.538(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.410(2) . ?
C44 C45 1.411(2) . ?
C45 C46 1.395(2) . ?
C45 C50 1.521(2) . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(2) . ?
C48 H48 0.9500 . ?
C49 C53 1.520(2) . ?
C50 C51 1.524(2) . ?
C50 C52 1.527(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.531(2) . ?
C53 C54 1.534(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C59 1.218(5) . ?
C56 C57 1.390(3) . ?
C56 C58 1.396(4) 2_656 ?
C57 C58 1.337(4) . ?
C57 H57 0.9500 . ?
C58 C56 1.396(4) 2_656 ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
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
C28 Al1 N3 C32 154.20(13) . . . . ?
C1 Al1 N3 C32 -89.12(14) . . . . ?
C28 Al1 N3 C31 -14.47(12) . . . . ?
C1 Al1 N3 C31 102.21(11) . . . . ?
C3 N2 C1 N1 -0.03(17) . . . . ?
C16 N2 C1 N1 173.27(14) . . . . ?
C3 N2 C1 Al1 -177.80(12) . . . . ?
C16 N2 C1 Al1 -4.5(2) . . . . ?
C2 N1 C1 N2 -0.07(17) . . . . ?
C4 N1 C1 N2 -170.63(14) . . . . ?
C2 N1 C1 Al1 177.95(11) . . . . ?
C4 N1 C1 Al1 7.4(2) . . . . ?
C1 N1 C2 C3 0.15(18) . . . . ?
C4 N1 C2 C3 171.29(14) . . . . ?
N1 C2 C3 N2 -0.16(18) . . . . ?
C1 N2 C3 C2 0.12(18) . . . . ?
C16 N2 C3 C2 -173.75(14) . . . . ?
C1 N1 C4 C5 -92.56(19) . . . . ?
C2 N1 C4 C5 97.65(18) . . . . ?
C1 N1 C4 C9 89.17(19) . . . . ?
C2 N1 C4 C9 -80.62(19) . . . . ?
C9 C4 C5 C6 -0.3(2) . . . . ?
N1 C4 C5 C6 -178.46(14) . . . . ?
C9 C4 C5 C10 178.86(15) . . . . ?
N1 C4 C5 C10 0.7(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C10 C5 C6 C7 -178.94(17) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C4 -0.2(3) . . . . ?
C7 C8 C9 C13 -179.23(18) . . . . ?
C5 C4 C9 C8 0.3(2) . . . . ?
N1 C4 C9 C8 178.46(15) . . . . ?
C5 C4 C9 C13 179.32(16) . . . . ?
N1 C4 C9 C13 -2.5(2) . . . . ?
C4 C5 C10 C12 151.97(15) . . . . ?
C6 C5 C10 C12 -28.9(2) . . . . ?
C4 C5 C10 C11 -84.61(19) . . . . ?
C6 C5 C10 C11 94.5(2) . . . . ?
C8 C9 C13 C14 65.5(2) . . . . ?
C4 C9 C13 C14 -113.5(2) . . . . ?
C8 C9 C13 C15 -59.3(2) . . . . ?
C4 C9 C13 C15 121.7(2) . . . . ?
C1 N2 C16 C21 97.32(18) . . . . ?
C3 N2 C16 C21 -89.91(18) . . . . ?
C1 N2 C16 C17 -87.63(19) . . . . ?
C3 N2 C16 C17 85.14(18) . . . . ?
C21 C16 C17 C18 1.5(2) . . . . ?
N2 C16 C17 C18 -173.30(14) . . . . ?
C21 C16 C17 C22 -179.41(15) . . . . ?
N2 C16 C17 C22 5.8(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C22 C17 C18 C19 -179.61(16) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C17 C16 C21 C20 -1.1(2) . . . . ?
N2 C16 C21 C20 173.65(14) . . . . ?
C17 C16 C21 C25 -178.58(15) . . . . ?
N2 C16 C21 C25 -3.9(2) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C19 C20 C21 C25 177.22(16) . . . . ?
C18 C17 C22 C23 -36.7(2) . . . . ?
C16 C17 C22 C23 144.27(16) . . . . ?
C18 C17 C22 C24 87.1(2) . . . . ?
C16 C17 C22 C24 -91.95(19) . . . . ?
C16 C21 C25 C27 91.29(18) . . . . ?
C20 C21 C25 C27 -86.13(19) . . . . ?
C16 C21 C25 C26 -146.25(15) . . . . ?
C20 C21 C25 C26 36.3(2) . . . . ?
C44 N4 C28 Al1 -153.17(11) . . . . ?
C29 N4 C28 Al1 -10.21(19) . . . . ?
C44 N4 C29 C30 -135.41(14) . . . . ?
C28 N4 C29 C30 83.33(17) . . . . ?
N4 C29 C30 C31 -52.65(18) . . . . ?
C32 N3 C31 C30 -87.07(16) . . . . ?
Al1 N3 C31 C30 83.41(14) . . . . ?
C29 C30 C31 N3 -54.61(18) . . . . ?
C31 N3 C32 C33 113.26(16) . . . . ?
Al1 N3 C32 C33 -55.3(2) . . . . ?
C31 N3 C32 C37 -66.80(18) . . . . ?
Al1 N3 C32 C37 124.68(14) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
N3 C32 C33 C34 179.55(14) . . . . ?
C37 C32 C33 C38 177.15(14) . . . . ?
N3 C32 C33 C38 -2.9(2) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C38 C33 C34 C35 -176.99(16) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C32 1.3(3) . . . . ?
C35 C36 C37 C41 -178.96(17) . . . . ?
C33 C32 C37 C36 -0.6(2) . . . . ?
N3 C32 C37 C36 179.46(15) . . . . ?
C33 C32 C37 C41 179.70(14) . . . . ?
N3 C32 C37 C41 -0.2(2) . . . . ?
C34 C33 C38 C40 66.17(19) . . . . ?
C32 C33 C38 C40 -111.45(17) . . . . ?
C34 C33 C38 C39 -58.4(2) . . . . ?
C32 C33 C38 C39 123.98(17) . . . . ?
C36 C37 C41 C42 -64.7(2) . . . . ?
C32 C37 C41 C42 115.00(17) . . . . ?
C36 C37 C41 C43 58.7(2) . . . . ?
C32 C37 C41 C43 -121.57(17) . . . . ?
C29 N4 C44 C49 -65.29(19) . . . . ?
C28 N4 C44 C49 78.02(18) . . . . ?
C29 N4 C44 C45 118.61(15) . . . . ?
C28 N4 C44 C45 -98.08(16) . . . . ?
C49 C44 C45 C46 -1.6(2) . . . . ?
N4 C44 C45 C46 174.62(14) . . . . ?
C49 C44 C45 C50 176.00(14) . . . . ?
N4 C44 C45 C50 -7.8(2) . . . . ?
C44 C45 C46 C47 1.4(3) . . . . ?
C50 C45 C46 C47 -176.13(16) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C49 -0.9(3) . . . . ?
C47 C48 C49 C44 0.7(3) . . . . ?
C47 C48 C49 C53 -178.86(17) . . . . ?
C45 C44 C49 C48 0.5(2) . . . . ?
N4 C44 C49 C48 -175.51(15) . . . . ?
C45 C44 C49 C53 -179.91(15) . . . . ?
N4 C44 C49 C53 4.1(2) . . . . ?
C46 C45 C50 C51 -39.1(2) . . . . ?
C44 C45 C50 C51 143.42(16) . . . . ?
C46 C45 C50 C52 84.3(2) . . . . ?
C44 C45 C50 C52 -93.26(18) . . . . ?
C48 C49 C53 C55 52.0(2) . . . . ?
C44 C49 C53 C55 -127.60(18) . . . . ?
C48 C49 C53 C54 -72.0(2) . . . . ?
C44 C49 C53 C54 108.38(19) . . . . ?
C59 C56 C57 C58 -178.6(3) . . . . ?
C58 C56 C57 C58 0.3(4) 2_656 . . . ?
C56 C57 C58 C56 -0.3(4) . . . 2_656 ?
