#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:27:04 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/95/7119554.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_7119554
loop_
_publ_author_name
'Li, Bin'
'Kundu, Subrata'
'Zhu, Hongping'
'Keil, Helena'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'Frenking, Gernot'
'Andrada, Diego M.'
'Roesky, Herbert W.'
_publ_section_title
;
 An open route to asymmetric substituted Al-Al bonds using Al(i)- and
 Al(iii)-precursors.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2543
_journal_page_last               2546
_journal_paper_doi               10.1039/c7cc00325k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C49 H72 Al2 Cl3 N3, C6 H14'
_chemical_formula_sum            'C55 H86 Al2 Cl3 N3'
_chemical_formula_weight         949.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/5
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.873(2)
_cell_length_b                   17.388(3)
_cell_length_c                   22.812(4)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.618
_cell_measurement_theta_min      2.3425
_cell_volume                     5500.3(16)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2016/5 (Sheldrick, 2016)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113490
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_min         1.473
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0696
_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)+17.6365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9205
_reflns_number_total             10489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc00325k2.cif
_cod_data_source_block           pub_2a
_cod_depositor_comments
'Adding full bibliography for 7119554--7119556.cif.'
_cod_database_code               7119554
_shelx_shelxl_version_number     2016/5
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl1 Cl 0.50913(6) 0.38782(5) 0.60771(4) 0.02355(19) Uani 1 1 d . . . . .
Cl3 Cl 0.47698(7) 0.61672(5) 0.73599(4) 0.0308(2) Uani 1 1 d . . . . .
Al1 Al 0.49287(8) 0.38823(6) 0.70270(5) 0.0198(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41523(6) 0.28533(5) 0.72666(4) 0.0241(2) Uani 1 1 d . . . . .
Al2 Al 0.39390(8) 0.50930(6) 0.72932(4) 0.0187(2) Uani 1 1 d D . . . .
N2 N 0.2962(2) 0.53373(16) 0.67107(12) 0.0164(6) Uani 1 1 d D . . . .
C4H C -0.0702(4) 0.3261(3) 0.5163(2) 0.0494(12) Uani 1 1 d . . . . .
H4HA H -0.065032 0.311997 0.474914 0.074 Uiso 1 1 calc R U . . .
H4HB H -0.126748 0.300915 0.532456 0.074 Uiso 1 1 calc R U . . .
H4HC H -0.012007 0.309590 0.538170 0.074 Uiso 1 1 calc R U . . .
C5H C -0.0809(3) 0.4124(3) 0.52139(19) 0.0412(11) Uani 1 1 d . . . . .
H5HA H -0.086073 0.426178 0.563292 0.049 Uiso 1 1 calc R U . . .
H5HB H -0.141598 0.428296 0.500846 0.049 Uiso 1 1 calc R U . . .
C6H C 0.0027(3) 0.4567(3) 0.49587(19) 0.0380(10) Uani 1 1 d . . . . .
H6HA H 0.063688 0.437865 0.514413 0.046 Uiso 1 1 calc R U . . .
H6HB H 0.004874 0.445485 0.453382 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6400(3) 0.2283(2) 0.73699(17) 0.0251(8) Uani 1 1 d . . . . .
C10 C 0.6159(3) 0.1799(2) 0.68961(18) 0.0271(8) Uani 1 1 d . . . . .
C11 C 0.5750(3) 0.1087(2) 0.70339(19) 0.0301(9) Uani 1 1 d . . . . .
H11 H 0.558555 0.073943 0.672546 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5579(3) 0.0877(2) 0.7602(2) 0.0330(10) Uani 1 1 d . . . . .
H12 H 0.529663 0.039184 0.768306 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5819(3) 0.1374(2) 0.80553(19) 0.0304(9) Uani 1 1 d . . . . .
H13 H 0.569595 0.122476 0.844652 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6236(3) 0.2089(2) 0.79554(17) 0.0260(8) Uani 1 1 d . . . . .
C15 C 0.6228(3) 0.2001(2) 0.62508(18) 0.0295(9) Uani 1 1 d . . . . .
H15 H 0.647671 0.253899 0.621891 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6918(3) 0.1459(3) 0.5937(2) 0.0422(11) Uani 1 1 d . . . . .
H16A H 0.664839 0.093822 0.592879 0.063 Uiso 1 1 calc R U . . .
H16B H 0.754458 0.145451 0.614651 0.063 Uiso 1 1 calc R U . . .
H16C H 0.700024 0.163925 0.553416 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5240(3) 0.1957(2) 0.59345(18) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.528988 0.215616 0.553477 0.048 Uiso 1 1 calc R U . . .
H17B H 0.477404 0.226494 0.614735 0.048 Uiso 1 1 calc R U . . .
H17C H 0.502443 0.142011 0.591892 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6426(3) 0.2621(2) 0.84772(18) 0.0329(9) Uani 1 1 d . . . . .
H18 H 0.684875 0.305051 0.834654 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5484(3) 0.2972(3) 0.86890(19) 0.0433(11) Uani 1 1 d . . . . .
H19A H 0.517527 0.326888 0.837017 0.065 Uiso 1 1 calc R U . . .
H19B H 0.562478 0.331130 0.902375 0.065 Uiso 1 1 calc R U . . .
H19C H 0.505016 0.255967 0.880848 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6955(4) 0.2200(3) 0.8985(2) 0.0504(13) Uani 1 1 d . . . . .
H20A H 0.652719 0.181037 0.914680 0.076 Uiso 1 1 calc R U . . .
H20B H 0.713890 0.257080 0.929187 0.076 Uiso 1 1 calc R U . . .
H20C H 0.753414 0.195081 0.883967 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2282(2) 0.58497(19) 0.68452(15) 0.0191(7) Uani 1 1 d D . . . .
C22 C 0.2106(3) 0.6072(2) 0.74197(16) 0.0242(8) Uani 1 1 d . . . . .
H22 H 0.172645 0.652171 0.746316 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1950(4) 0.5974(2) 0.84879(17) 0.0379(11) Uani 1 1 d . . . . .
H24A H 0.138334 0.628970 0.838757 0.057 Uiso 1 1 calc R U . . .
H24B H 0.241160 0.627791 0.872484 0.057 Uiso 1 1 calc R U . . .
H24C H 0.175107 0.552320 0.871186 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1645(3) 0.6203(2) 0.63712(16) 0.0251(8) Uani 1 1 d . . . . .
H25A H 0.203937 0.650726 0.610776 0.038 Uiso 1 1 calc R U . . .
H25B H 0.116619 0.653699 0.654989 0.038 Uiso 1 1 calc R U . . .
H25C H 0.131405 0.579479 0.614762 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2985(2) 0.50626(19) 0.61086(14) 0.0169(7) Uani 1 1 d D . . . .
C27 C 0.2566(2) 0.4343(2) 0.59768(15) 0.0196(7) Uani 1 1 d D . . . .
C28 C 0.2587(2) 0.4082(2) 0.53983(15) 0.0226(8) Uani 1 1 d D . . . .
H28 H 0.230541 0.359940 0.530012 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3007(3) 0.4510(2) 0.49679(16) 0.0268(8) Uani 1 1 d D . . . .
H29 H 0.300204 0.432694 0.457549 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3436(3) 0.5208(2) 0.51071(15) 0.0229(8) Uani 1 1 d D . . . .
H30 H 0.374089 0.549265 0.480913 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3430(2) 0.55039(19) 0.56773(14) 0.0179(7) Uani 1 1 d D . . . .
C32 C 0.3924(2) 0.6267(2) 0.58058(15) 0.0211(7) Uani 1 1 d D . . . .
H32 H 0.376117 0.643230 0.621086 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3591(3) 0.6895(2) 0.53743(16) 0.0283(9) Uani 1 1 d D . . . .
H33A H 0.381128 0.677083 0.498146 0.042 Uiso 1 1 calc R U . . .
H33B H 0.386240 0.739098 0.549983 0.042 Uiso 1 1 calc R U . . .
H33C H 0.288492 0.692599 0.536579 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5012(3) 0.6178(2) 0.57803(18) 0.0302(9) Uani 1 1 d D . . . .
H34A H 0.518705 0.605237 0.537849 0.045 Uiso 1 1 calc R U . . .
H34B H 0.522505 0.576342 0.604485 0.045 Uiso 1 1 calc R U . . .
H34C H 0.532424 0.666027 0.590110 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2107(3) 0.3853(2) 0.64451(16) 0.0237(8) Uani 1 1 d D . . . .
H35 H 0.251090 0.391218 0.681287 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1092(3) 0.4135(2) 0.65787(17) 0.0292(9) Uani 1 1 d D . . . .
H36A H 0.069150 0.413456 0.621727 0.044 Uiso 1 1 calc R U . . .
H36B H 0.112850 0.465878 0.673707 0.044 Uiso 1 1 calc R U . . .
H36C H 0.080519 0.379351 0.686727 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2082(3) 0.2995(2) 0.62962(19) 0.0346(10) Uani 1 1 d D . . . .
H37A H 0.161054 0.290472 0.597486 0.052 Uiso 1 1 calc R U . . .
H37B H 0.189631 0.270216 0.664202 0.052 Uiso 1 1 calc R U . . .
H37C H 0.272149 0.282977 0.617646 0.052 Uiso 1 1 calc R U . . .
C1H C 0.8308(6) 0.4092(4) 0.9330(3) 0.090(2) Uani 1 1 d . . . . .
H1HA H 0.830674 0.442002 0.898029 0.134 Uiso 1 1 calc R U . . .
H1HB H 0.764400 0.394698 0.941516 0.134 Uiso 1 1 calc R U . . .
H1HC H 0.868769 0.362805 0.925952 0.134 Uiso 1 1 calc R U . . .
C2H C 0.8743(4) 0.4523(3) 0.9841(2) 0.0546(14) Uani 1 1 d . . . . .
H2HA H 0.870070 0.420120 1.019745 0.066 Uiso 1 1 calc R U . . .
H2HB H 0.836094 0.499543 0.990469 0.066 Uiso 1 1 calc R U . . .
C3H C 0.9790(4) 0.4747(3) 0.97621(19) 0.0463(12) Uani 1 1 d . . . . .
H3HA H 1.018094 0.427208 0.974276 0.056 Uiso 1 1 calc R U . . .
H3HB H 0.984061 0.501649 0.938202 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6399(3) 0.3682(2) 0.72085(16) 0.0234(7) Uani 1 1 d D U . . .
N1 N 0.6861(2) 0.30357(18) 0.72696(13) 0.0234(6) Uani 1 1 d D U . . .
C3A C 0.7969(6) 0.3131(5) 0.7265(5) 0.0293(15) Uani 0.585(10) 1 d D U P A 1
C7A C 0.8264(6) 0.2943(6) 0.6648(4) 0.048(2) Uani 0.585(10) 1 d D U P A 1
H7AA H 0.793353 0.329083 0.637034 0.072 Uiso 0.585(10) 1 calc R U P A 1
H7AB H 0.896323 0.300591 0.661990 0.072 Uiso 0.585(10) 1 calc R U P A 1
H7AC H 0.808704 0.241034 0.655486 0.072 Uiso 0.585(10) 1 calc R U P A 1
C8A C 0.8469(10) 0.2603(6) 0.7706(6) 0.043(3) Uani 0.585(10) 1 d D U P A 1
H8AA H 0.826767 0.273410 0.810167 0.064 Uiso 0.585(10) 1 calc R U P A 1
H8AB H 0.829251 0.206820 0.761809 0.064 Uiso 0.585(10) 1 calc R U P A 1
H8AC H 0.916870 0.266376 0.768314 0.064 Uiso 0.585(10) 1 calc R U P A 1
C4A C 0.8074(4) 0.3985(4) 0.7407(4) 0.0231(14) Uani 0.585(10) 1 d D U P A 1
H4AA H 0.858811 0.421725 0.717241 0.028 Uiso 0.585(10) 1 calc R U P A 1
H4AB H 0.824350 0.405744 0.782780 0.028 Uiso 0.585(10) 1 calc R U P A 1
C2A C 0.7096(6) 0.4366(4) 0.7254(4) 0.0245(16) Uani 0.585(10) 1 d D U P A 1
C5A C 0.6815(6) 0.4914(6) 0.7745(5) 0.034(2) Uani 0.585(10) 1 d D U P A 1
H5AA H 0.726931 0.534528 0.776515 0.052 Uiso 0.585(10) 1 calc R U P A 1
H5AB H 0.616161 0.510955 0.766429 0.052 Uiso 0.585(10) 1 calc R U P A 1
H5AC H 0.683344 0.463807 0.811959 0.052 Uiso 0.585(10) 1 calc R U P A 1
C6A C 0.7117(13) 0.4829(11) 0.6680(7) 0.035(3) Uani 0.585(10) 1 d D U P A 1
H6AA H 0.729623 0.448818 0.635849 0.053 Uiso 0.585(10) 1 calc R U P A 1
H6AB H 0.647809 0.504813 0.659377 0.053 Uiso 0.585(10) 1 calc R U P A 1
H6AC H 0.759181 0.524413 0.672147 0.053 Uiso 0.585(10) 1 calc R U P A 1
C3B C 0.7979(8) 0.3039(7) 0.7253(6) 0.0298(19) Uani 0.415(10) 1 d D U P A 2
C7B C 0.8410(7) 0.2500(7) 0.6801(5) 0.033(2) Uani 0.415(10) 1 d D U P A 2
H7BA H 0.813193 0.261639 0.641103 0.050 Uiso 0.415(10) 1 calc R U P A 2
H7BB H 0.911088 0.257109 0.679893 0.050 Uiso 0.415(10) 1 calc R U P A 2
H7BC H 0.826440 0.196542 0.690281 0.050 Uiso 0.415(10) 1 calc R U P A 2
C8B C 0.8443(13) 0.2826(9) 0.7850(6) 0.033(3) Uani 0.415(10) 1 d D U P A 2
H8BA H 0.818590 0.315957 0.815389 0.049 Uiso 0.415(10) 1 calc R U P A 2
H8BB H 0.829708 0.228826 0.794027 0.049 Uiso 0.415(10) 1 calc R U P A 2
H8BC H 0.914355 0.289393 0.783639 0.049 Uiso 0.415(10) 1 calc R U P A 2
C4B C 0.8154(6) 0.3879(6) 0.7080(6) 0.0309(18) Uani 0.415(10) 1 d D U P A 2
H4BA H 0.835336 0.391171 0.666813 0.037 Uiso 0.415(10) 1 calc R U P A 2
H4BB H 0.866603 0.410883 0.733596 0.037 Uiso 0.415(10) 1 calc R U P A 2
C2B C 0.7190(9) 0.4304(6) 0.7157(6) 0.027(2) Uani 0.415(10) 1 d D U P A 2
C5B C 0.7135(10) 0.4712(8) 0.7743(5) 0.033(3) Uani 0.415(10) 1 d D U P A 2
H5BA H 0.728537 0.434706 0.806025 0.050 Uiso 0.415(10) 1 calc R U P A 2
H5BB H 0.760159 0.513503 0.775872 0.050 Uiso 0.415(10) 1 calc R U P A 2
H5BC H 0.648357 0.491628 0.778794 0.050 Uiso 0.415(10) 1 calc R U P A 2
C6B C 0.6957(18) 0.4869(14) 0.6658(10) 0.030(3) Uani 0.415(10) 1 d D U P A 2
H6BA H 0.699351 0.460147 0.628128 0.046 Uiso 0.415(10) 1 calc R U P A 2
H6BB H 0.630479 0.507344 0.670159 0.046 Uiso 0.415(10) 1 calc R U P A 2
H6BC H 0.742281 0.529220 0.667237 0.046 Uiso 0.415(10) 1 calc R U P A 2
C23 C 0.2416(3) 0.5716(2) 0.79342(16) 0.0279(8) Uani 1 1 d D U . . .
N3 N 0.3100(2) 0.51659(17) 0.79468(12) 0.0255(7) Uani 1 1 d D U . . .
C38A C 0.3176(4) 0.4733(3) 0.8486(2) 0.0204(11) Uani 0.751(5) 1 d D U P B 1
C39A C 0.2685(5) 0.4033(4) 0.8529(3) 0.0190(10) Uani 0.751(5) 1 d D U P B 1
C40A C 0.2825(7) 0.3604(5) 0.9039(3) 0.0285(15) Uani 0.751(5) 1 d D U P B 1
H40A H 0.249123 0.313179 0.908237 0.034 Uiso 0.751(5) 1 calc R U P B 1
C41A C 0.3448(6) 0.3859(5) 0.9488(4) 0.0293(15) Uani 0.751(5) 1 d D U P B 1
H41A H 0.355406 0.355296 0.982826 0.035 Uiso 0.751(5) 1 calc R U P B 1
C42A C 0.3911(4) 0.4557(3) 0.9438(2) 0.0232(10) Uani 0.751(5) 1 d D U P B 1
H42A H 0.433208 0.472787 0.974692 0.028 Uiso 0.751(5) 1 calc R U P B 1
C43A C 0.3772(4) 0.5017(3) 0.89399(19) 0.0194(9) Uani 0.751(5) 1 d D U P B 1
C47A C 0.4267(4) 0.5796(3) 0.8932(2) 0.0255(11) Uani 0.751(5) 1 d D U P B 1
H47A H 0.402404 0.607906 0.857565 0.031 Uiso 0.751(5) 1 calc R U P B 1
C48A C 0.4029(4) 0.6278(3) 0.9471(2) 0.0361(14) Uani 0.751(5) 1 d D U P B 1
H48A H 0.435967 0.677493 0.945129 0.054 Uiso 0.751(5) 1 calc R U P B 1
H48B H 0.333117 0.636187 0.947883 0.054 Uiso 0.751(5) 1 calc R U P B 1
H48C H 0.424447 0.600513 0.982726 0.054 Uiso 0.751(5) 1 calc R U P B 1
C49A C 0.5357(4) 0.5716(4) 0.8892(3) 0.0400(15) Uani 0.751(5) 1 d D U P B 1
H49A H 0.565242 0.622756 0.888761 0.060 Uiso 0.751(5) 1 calc R U P B 1
H49B H 0.561112 0.542642 0.923126 0.060 Uiso 0.751(5) 1 calc R U P B 1
H49C H 0.550860 0.544149 0.853071 0.060 Uiso 0.751(5) 1 calc R U P B 1
C44A C 0.1937(4) 0.3776(4) 0.8070(3) 0.0211(11) Uani 0.751(5) 1 d D U P B 1
H44A H 0.214066 0.397133 0.768053 0.025 Uiso 0.751(5) 1 calc R U P B 1
C45A C 0.0941(5) 0.4120(5) 0.8191(3) 0.0298(15) Uani 0.751(5) 1 d D U P B 1
H45A H 0.047314 0.394568 0.788945 0.045 Uiso 0.751(5) 1 calc R U P B 1
H45B H 0.073467 0.395071 0.857752 0.045 Uiso 0.751(5) 1 calc R U P B 1
H45C H 0.098106 0.468260 0.818393 0.045 Uiso 0.751(5) 1 calc R U P B 1
C46A C 0.1842(9) 0.2899(4) 0.8028(6) 0.0294(19) Uani 0.751(5) 1 d D U P B 1
H46A H 0.135192 0.276710 0.772648 0.044 Uiso 0.751(5) 1 calc R U P B 1
H46B H 0.246317 0.267690 0.792330 0.044 Uiso 0.751(5) 1 calc R U P B 1
H46C H 0.165168 0.269293 0.840708 0.044 Uiso 0.751(5) 1 calc R U P B 1
C38B C 0.3402(11) 0.4683(10) 0.8473(7) 0.022(2) Uani 0.249(5) 1 d D U P B 2
C39B C 0.2712(14) 0.4114(12) 0.8617(8) 0.0190(10) Uani 0.249(5) 1 d D U P B 2
C40B C 0.2838(19) 0.3688(15) 0.9135(10) 0.026(2) Uani 0.249(5) 1 d D U P B 2
H40B H 0.237226 0.330839 0.922524 0.031 Uiso 0.249(5) 1 calc R U P B 2
C41B C 0.3611(17) 0.3798(16) 0.9520(12) 0.026(2) Uani 0.249(5) 1 d D U P B 2
H41B H 0.365947 0.351308 0.987519 0.031 Uiso 0.249(5) 1 calc R U P B 2
C42B C 0.4311(12) 0.4323(9) 0.9386(6) 0.024(2) Uani 0.249(5) 1 d D U P B 2
H42B H 0.484783 0.440051 0.964821 0.028 Uiso 0.249(5) 1 calc R U P B 2
C43B C 0.4233(9) 0.4747(8) 0.8859(5) 0.0230(18) Uani 0.249(5) 1 d D U P B 2
C47B C 0.5074(8) 0.5280(7) 0.8740(6) 0.024(2) Uani 0.249(5) 1 d D U P B 2
H47B H 0.516310 0.526847 0.830676 0.029 Uiso 0.249(5) 1 calc R U P B 2
C48B C 0.4856(13) 0.6112(7) 0.8897(7) 0.031(3) Uani 0.249(5) 1 d D U P B 2
H48X H 0.423760 0.626457 0.871276 0.047 Uiso 0.249(5) 1 calc R U P B 2
H48Y H 0.482023 0.616191 0.932395 0.047 Uiso 0.249(5) 1 calc R U P B 2
H48Z H 0.536841 0.644608 0.875592 0.047 Uiso 0.249(5) 1 calc R U P B 2
C49B C 0.6032(9) 0.5035(9) 0.9023(6) 0.029(3) Uani 0.249(5) 1 d D U P B 2
H49X H 0.653178 0.540744 0.892499 0.044 Uiso 0.249(5) 1 calc R U P B 2
H49Y H 0.597188 0.501385 0.944979 0.044 Uiso 0.249(5) 1 calc R U P B 2
H49Z H 0.620859 0.452561 0.887712 0.044 Uiso 0.249(5) 1 calc R U P B 2
C44B C 0.1891(13) 0.3895(13) 0.8192(9) 0.0211(11) Uani 0.249(5) 1 d D U P B 2
H44B H 0.196972 0.421225 0.783105 0.025 Uiso 0.249(5) 1 calc R U P B 2
C45B C 0.0910(13) 0.4098(15) 0.8431(8) 0.025(4) Uani 0.249(5) 1 d D U P B 2
H45X H 0.040233 0.394872 0.814600 0.038 Uiso 0.249(5) 1 calc R U P B 2
H45Y H 0.082026 0.382267 0.880050 0.038 Uiso 0.249(5) 1 calc R U P B 2
H45Z H 0.087736 0.465338 0.850153 0.038 Uiso 0.249(5) 1 calc R U P B 2
C46B C 0.193(3) 0.3057(14) 0.8003(18) 0.026(4) Uani 0.249(5) 1 d D U P B 2
H46X H 0.138727 0.294704 0.773140 0.039 Uiso 0.249(5) 1 calc R U P B 2
H46Y H 0.253759 0.295926 0.780838 0.039 Uiso 0.249(5) 1 calc R U P B 2
H46Z H 0.188996 0.272510 0.834903 0.039 Uiso 0.249(5) 1 calc R U P B 2
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'
Cl Cl 0.1484 0.1585 '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
C1 Al1 Cl2 107.50(11) .
C1 Al1 Cl1 93.80(11) .
Cl2 Al1 Cl1 108.32(6) .
C1 Al1 Al2 127.35(12) .
Cl2 Al1 Al2 109.89(6) .
Cl1 Al1 Al2 107.80(5) .
N2 Al2 N3 95.23(14) .
N2 Al2 Cl3 102.58(10) .
N3 Al2 Cl3 102.63(10) .
N2 Al2 Al1 112.68(9) .
N3 Al2 Al1 124.87(10) .
Cl3 Al2 Al1 115.19(6) .
C21 N2 C26 118.0(3) .
C21 N2 Al2 118.5(2) .
C26 N2 Al2 123.1(2) .
C5H C4H H4HA 109.5 .
C5H C4H H4HB 109.5 .
H4HA C4H H4HB 109.5 .
C5H C4H H4HC 109.5 .
H4HA C4H H4HC 109.5 .
H4HB C4H H4HC 109.5 .
C4H C5H C6H 113.2(4) .
C4H C5H H5HA 108.9 .
C6H C5H H5HA 108.9 .
C4H C5H H5HB 108.9 .
C6H C5H H5HB 108.9 .
H5HA C5H H5HB 107.7 .
C6H C6H C5H 114.4(4) 3_566
C6H C6H H6HA 108.7 3_566
C5H C6H H6HA 108.7 .
C6H C6H H6HB 108.7 3_566
C5H C6H H6HB 108.7 .
H6HA C6H H6HB 107.6 .
C10 C9 C14 123.2(3) .
C10 C9 N1 120.4(3) .
C14 C9 N1 116.4(3) .
C11 C10 C9 116.5(4) .
C11 C10 C15 117.4(4) .
C9 C10 C15 126.0(3) .
C12 C11 C10 121.9(4) .
C12 C11 H11 119.0 .
C10 C11 H11 119.0 .
C11 C12 C13 119.7(4) .
C11 C12 H12 120.2 .
C13 C12 H12 120.2 .
C12 C13 C14 121.9(4) .
C12 C13 H13 119.0 .
C14 C13 H13 119.0 .
C13 C14 C9 116.8(4) .
C13 C14 C18 118.5(4) .
C9 C14 C18 124.6(3) .
C10 C15 C17 111.3(3) .
C10 C15 C16 111.6(4) .
C17 C15 C16 108.1(3) .
C10 C15 H15 108.6 .
C17 C15 H15 108.6 .
C16 C15 H15 108.6 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C14 C18 C19 111.0(3) .
C14 C18 C20 111.5(4) .
C19 C18 C20 110.1(4) .
C14 C18 H18 108.0 .
C19 C18 H18 108.0 .
C20 C18 H18 108.0 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
N2 C21 C22 122.9(3) .
N2 C21 C25 120.6(3) .
C22 C21 C25 116.5(3) .
C23 C22 C21 127.9(3) .
C23 C22 H22 116.1 .
C21 C22 H22 116.1 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C21 C25 H25A 109.5 .
C21 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C21 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C31 C26 C27 121.5(3) .
C31 C26 N2 120.3(3) .
C27 C26 N2 118.2(3) .
C28 C27 C26 118.0(3) .
C28 C27 C35 120.2(3) .
C26 C27 C35 121.8(3) .
C29 C28 C27 121.3(3) .
C29 C28 H28 119.3 .
C27 C28 H28 119.3 .
C28 C29 C30 119.9(3) .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C29 C30 C31 121.4(3) .
C29 C30 H30 119.3 .
C31 C30 H30 119.3 .
C30 C31 C26 117.7(3) .
C30 C31 C32 119.0(3) .
C26 C31 C32 123.2(3) .
C31 C32 C34 110.2(3) .
C31 C32 C33 112.0(3) .
C34 C32 C33 109.2(3) .
C31 C32 H32 108.5 .
C34 C32 H32 108.5 .
C33 C32 H32 108.5 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C27 C35 C37 113.4(3) .
C27 C35 C36 111.5(3) .
C37 C35 C36 110.0(3) .
C27 C35 H35 107.2 .
C37 C35 H35 107.2 .
C36 C35 H35 107.2 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C35 C37 H37A 109.5 .
C35 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C35 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C2H C1H H1HA 109.5 .
C2H C1H H1HB 109.5 .
H1HA C1H H1HB 109.5 .
C2H C1H H1HC 109.5 .
H1HA C1H H1HC 109.5 .
H1HB C1H H1HC 109.5 .
C1H C2H C3H 113.5(5) .
C1H C2H H2HA 108.9 .
C3H C2H H2HA 108.9 .
C1H C2H H2HB 108.9 .
C3H C2H H2HB 108.9 .
H2HA C2H H2HB 107.7 .
C3H C3H C2H 114.6(5) 3_767
C3H C3H H3HA 108.6 3_767
C2H C3H H3HA 108.6 .
C3H C3H H3HB 108.6 3_767
C2H C3H H3HB 108.6 .
H3HA C3H H3HB 107.6 .
N1 C1 C2A 110.8(4) .
N1 C1 C2B 105.2(5) .
N1 C1 Al1 129.7(3) .
C2A C1 Al1 119.4(4) .
C2B C1 Al1 123.8(5) .
C1 N1 C9 124.6(3) .
C1 N1 C3A 113.2(4) .
C9 N1 C3A 122.1(4) .
C1 N1 C3B 119.0(5) .
C9 N1 C3B 116.4(5) .
C7A C3A C8A 110.8(8) .
C7A C3A C4A 112.4(7) .
C8A C3A C4A 114.2(8) .
C7A C3A N1 106.3(7) .
C8A C3A N1 111.4(8) .
C4A C3A N1 101.0(5) .
C3A C7A H7AA 109.5 .
C3A C7A H7AB 109.5 .
H7AA C7A H7AB 109.5 .
C3A C7A H7AC 109.5 .
H7AA C7A H7AC 109.5 .
H7AB C7A H7AC 109.5 .
C3A C8A H8AA 109.5 .
C3A C8A H8AB 109.5 .
H8AA C8A H8AB 109.5 .
C3A C8A H8AC 109.5 .
H8AA C8A H8AC 109.5 .
H8AB C8A H8AC 109.5 .
C3A C4A C2A 107.0(6) .
C3A C4A H4AA 110.3 .
C2A C4A H4AA 110.3 .
C3A C4A H4AB 110.3 .
C2A C4A H4AB 110.3 .
H4AA C4A H4AB 108.6 .
C5A C2A C1 111.0(7) .
C5A C2A C6A 108.1(10) .
C1 C2A C6A 112.1(10) .
C5A C2A C4A 110.1(7) .
C1 C2A C4A 103.3(5) .
C6A C2A C4A 112.2(9) .
C2A C5A H5AA 109.5 .
C2A C5A H5AB 109.5 .
H5AA C5A H5AB 109.5 .
C2A C5A H5AC 109.5 .
H5AA C5A H5AC 109.5 .
H5AB C5A H5AC 109.5 .
C2A C6A H6AA 109.5 .
C2A C6A H6AB 109.5 .
H6AA C6A H6AB 109.5 .
C2A C6A H6AC 109.5 .
H6AA C6A H6AC 109.5 .
H6AB C6A H6AC 109.5 .
C7B C3B C8B 106.8(9) .
C7B C3B C4B 110.1(10) .
C8B C3B C4B 113.1(11) .
C7B C3B N1 115.2(9) .
C8B C3B N1 111.7(11) .
C4B C3B N1 100.1(7) .
C3B C7B H7BA 109.5 .
C3B C7B H7BB 109.5 .
H7BA C7B H7BB 109.5 .
C3B C7B H7BC 109.5 .
H7BA C7B H7BC 109.5 .
H7BB C7B H7BC 109.5 .
C3B C8B H8BA 109.5 .
C3B C8B H8BB 109.5 .
H8BA C8B H8BB 109.5 .
C3B C8B H8BC 109.5 .
H8BA C8B H8BC 109.5 .
H8BB C8B H8BC 109.5 .
C3B C4B C2B 106.4(8) .
C3B C4B H4BA 110.4 .
C2B C4B H4BA 110.4 .
C3B C4B H4BB 110.4 .
C2B C4B H4BB 110.4 .
H4BA C4B H4BB 108.6 .
C5B C2B C6B 109.9(13) .
C5B C2B C4B 113.0(10) .
C6B C2B C4B 112.8(12) .
C5B C2B C1 101.9(9) .
C6B C2B C1 111.7(13) .
C4B C2B C1 107.0(7) .
C2B C5B H5BA 109.5 .
C2B C5B H5BB 109.5 .
H5BA C5B H5BB 109.5 .
C2B C5B H5BC 109.5 .
H5BA C5B H5BC 109.5 .
H5BB C5B H5BC 109.5 .
C2B C6B H6BA 109.5 .
C2B C6B H6BB 109.5 .
H6BA C6B H6BB 109.5 .
C2B C6B H6BC 109.5 .
H6BA C6B H6BC 109.5 .
H6BB C6B H6BC 109.5 .
N3 C23 C22 122.5(3) .
N3 C23 C24 121.0(4) .
C22 C23 C24 116.6(4) .
C23 N3 C38A 114.9(4) .
C23 N3 C38B 126.1(8) .
C23 N3 Al2 118.2(2) .
C38A N3 Al2 126.6(3) .
C38B N3 Al2 114.8(8) .
C43A C38A C39A 122.3(5) .
C43A C38A N3 118.2(4) .
C39A C38A N3 119.4(5) .
C40A C39A C38A 118.0(5) .
C40A C39A C44A 119.6(5) .
C38A C39A C44A 122.0(5) .
C39A C40A C41A 120.8(6) .
C39A C40A H40A 119.6 .
C41A C40A H40A 119.6 .
C42A C41A C40A 120.0(6) .
C42A C41A H41A 120.0 .
C40A C41A H41A 120.0 .
C41A C42A C43A 121.2(5) .
C41A C42A H42A 119.4 .
C43A C42A H42A 119.4 .
C38A C43A C42A 117.7(4) .
C38A C43A C47A 124.4(4) .
C42A C43A C47A 117.9(4) .
C43A C47A C49A 111.7(5) .
C43A C47A C48A 111.7(4) .
C49A C47A C48A 109.7(4) .
C43A C47A H47A 107.9 .
C49A C47A H47A 107.9 .
C48A C47A H47A 107.9 .
C47A C48A H48A 109.5 .
C47A C48A H48B 109.5 .
H48A C48A H48B 109.5 .
C47A C48A H48C 109.5 .
H48A C48A H48C 109.5 .
H48B C48A H48C 109.5 .
C47A C49A H49A 109.5 .
C47A C49A H49B 109.5 .
H49A C49A H49B 109.5 .
C47A C49A H49C 109.5 .
H49A C49A H49C 109.5 .
H49B C49A H49C 109.5 .
C39A C44A C46A 113.0(6) .
C39A C44A C45A 111.2(5) .
C46A C44A C45A 108.8(6) .
C39A C44A H44A 107.9 .
C46A C44A H44A 107.9 .
C45A C44A H44A 107.9 .
C44A C45A H45A 109.5 .
C44A C45A H45B 109.5 .
H45A C45A H45B 109.5 .
C44A C45A H45C 109.5 .
H45A C45A H45C 109.5 .
H45B C45A H45C 109.5 .
C44A C46A H46A 109.5 .
C44A C46A H46B 109.5 .
H46A C46A H46B 109.5 .
C44A C46A H46C 109.5 .
H46A C46A H46C 109.5 .
H46B C46A H46C 109.5 .
C39B C38B C43B 116.6(11) .
C39B C38B N3 113.4(10) .
C43B C38B N3 129.9(10) .
C40B C39B C38B 119.6(13) .
C40B C39B C44B 118.5(13) .
C38B C39B C44B 121.6(13) .
C41B C40B C39B 122.6(16) .
C41B C40B H40B 118.7 .
C39B C40B H40B 118.7 .
C42B C41B C40B 119.5(17) .
C42B C41B H41B 120.2 .
C40B C41B H41B 120.2 .
C41B C42B C43B 120.0(13) .
C41B C42B H42B 120.0 .
C43B C42B H42B 120.0 .
C42B C43B C38B 121.5(10) .
C42B C43B C47B 115.5(10) .
C38B C43B C47B 123.0(10) .
C49B C47B C43B 114.8(10) .
C49B C47B C48B 110.1(12) .
C43B C47B C48B 112.2(11) .
C49B C47B H47B 106.4 .
C43B C47B H47B 106.4 .
C48B C47B H47B 106.4 .
C47B C48B H48X 109.5 .
C47B C48B H48Y 109.5 .
H48X C48B H48Y 109.5 .
C47B C48B H48Z 109.5 .
H48X C48B H48Z 109.5 .
H48Y C48B H48Z 109.5 .
C47B C49B H49X 109.5 .
C47B C49B H49Y 109.5 .
H49X C49B H49Y 109.5 .
C47B C49B H49Z 109.5 .
H49X C49B H49Z 109.5 .
H49Y C49B H49Z 109.5 .
C39B C44B C46B 112.8(16) .
C39B C44B C45B 112.0(14) .
C46B C44B C45B 111.3(17) .
C39B C44B H44B 106.8 .
C46B C44B H44B 106.8 .
C45B C44B H44B 106.8 .
C44B C45B H45X 109.5 .
C44B C45B H45Y 109.5 .
H45X C45B H45Y 109.5 .
C44B C45B H45Z 109.5 .
H45X C45B H45Z 109.5 .
H45Y C45B H45Z 109.5 .
C44B C46B H46X 109.5 .
C44B C46B H46Y 109.5 .
H46X C46B H46Y 109.5 .
C44B C46B H46Z 109.5 .
H46X C46B H46Z 109.5 .
H46Y C46B H46Z 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Al1 2.1854(14) .
Cl3 Al2 2.1978(14) .
Al1 C1 2.098(4) .
Al1 Cl2 2.1669(14) .
Al1 Al2 2.5953(16) .
Al2 N2 1.917(3) .
Al2 N3 1.923(3) .
N2 C21 1.340(4) .
N2 C26 1.455(4) .
C4H C5H 1.512(7) .
C4H H4HA 0.9800 .
C4H H4HB 0.9800 .
C4H H4HC 0.9800 .
C5H C6H 1.523(7) .
C5H H5HA 0.9900 .
C5H H5HB 0.9900 .
C6H C6H 1.519(9) 3_566
C6H H6HA 0.9900 .
C6H H6HB 0.9900 .
C9 C10 1.403(6) .
C9 C14 1.403(5) .
C9 N1 1.477(5) .
C10 C11 1.402(5) .
C10 C15 1.519(6) .
C11 C12 1.375(6) .
C11 H11 0.9500 .
C12 C13 1.381(6) .
C12 H12 0.9500 .
C13 C14 1.392(5) .
C13 H13 0.9500 .
C14 C18 1.525(6) .
C15 C17 1.532(6) .
C15 C16 1.536(6) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.534(6) .
C18 C20 1.537(5) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.395(5) .
C21 C25 1.507(5) .
C22 C23 1.384(5) .
C22 H22 0.9500 .
C24 C23 1.505(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C31 1.405(4) .
C26 C27 1.408(5) .
C27 C28 1.397(5) .
C27 C35 1.522(5) .
C28 C29 1.375(5) .
C28 H28 0.9500 .
C29 C30 1.385(5) .
C29 H29 0.9500 .
C30 C31 1.399(4) .
C30 H30 0.9500 .
C31 C32 1.518(5) .
C32 C34 1.520(5) .
C32 C33 1.532(5) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.529(5) .
C35 C36 1.531(5) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C1H C2H 1.499(8) .
C1H H1HA 0.9800 .
C1H H1HB 0.9800 .
C1H H1HC 0.9800 .
C2H C3H 1.519(8) .
C2H H2HA 0.9900 .
C2H H2HB 0.9900 .
C3H C3H 1.502(9) 3_767
C3H H3HA 0.9900 .
C3H H3HB 0.9900 .
C1 N1 1.299(5) .
C1 C2A 1.535(8) .
C1 C2B 1.548(11) .
N1 C3A 1.546(9) .
N1 C3B 1.552(11) .
C3A C7A 1.513(10) .
C3A C8A 1.515(10) .
C3A C4A 1.526(10) .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C4A C2A 1.541(9) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C2A C5A 1.529(9) .
C2A C6A 1.538(10) .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C5A H5AC 0.9800 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C3B C7B 1.529(12) .
C3B C8B 1.534(12) .
C3B C4B 1.534(13) .
C7B H7BA 0.9800 .
C7B H7BB 0.9800 .
C7B H7BC 0.9800 .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C4B C2B 1.542(12) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
C2B C5B 1.516(12) .
C2B C6B 1.530(12) .
C5B H5BA 0.9800 .
C5B H5BB 0.9800 .
C5B H5BC 0.9800 .
C6B H6BA 0.9800 .
C6B H6BB 0.9800 .
C6B H6BC 0.9800 .
C23 N3 1.346(5) .
N3 C38A 1.443(6) .
N3 C38B 1.514(11) .
C38A C43A 1.397(7) .
C38A C39A 1.399(6) .
C39A C40A 1.391(7) .
C39A C44A 1.519(6) .
C40A C41A 1.391(8) .
C40A H40A 0.9500 .
C41A C42A 1.379(8) .
C41A H41A 0.9500 .
C42A C43A 1.397(6) .
C42A H42A 0.9500 .
C43A C47A 1.519(6) .
C47A C49A 1.524(7) .
C47A C48A 1.532(6) .
C47A H47A 1.0000 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
C44A C46A 1.534(7) .
C44A C45A 1.538(7) .
C44A H44A 1.0000 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C38B C39B 1.422(12) .
C38B C43B 1.433(12) .
C39B C40B 1.403(13) .
C39B C44B 1.520(13) .
C40B C41B 1.379(13) .
C40B H40B 0.9500 .
C41B C42B 1.374(13) .
C41B H41B 0.9500 .
C42B C43B 1.412(12) .
C42B H42B 0.9500 .
C43B C47B 1.522(12) .
C47B C49B 1.520(12) .
C47B C48B 1.524(12) .
C47B H47B 1.0000 .
C48B H48X 0.9800 .
C48B H48Y 0.9800 .
C48B H48Z 0.9800 .
C49B H49X 0.9800 .
C49B H49Y 0.9800 .
C49B H49Z 0.9800 .
C44B C46B 1.521(13) .
C44B C45B 1.522(13) .
C44B H44B 1.0000 .
C45B H45X 0.9800 .
C45B H45Y 0.9800 .
C45B H45Z 0.9800 .
C46B H46X 0.9800 .
C46B H46Y 0.9800 .
C46B H46Z 0.9800 .
