#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:41:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349334.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_4349334
loop_
_publ_author_name
'Schnitzler, Silvia'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Reactivity of a Molecular Magnesium Hydride Featuring a Terminal
 Magnesium-Hydrogen Bond.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12997
_journal_page_last               13006
_journal_paper_doi               10.1021/acs.inorgchem.6b02509
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H104 Al2 Mg2 N8 O1'
_chemical_formula_sum            'C46 H104 Al2 Mg2 N8 O'
_chemical_formula_weight         887.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0436(16)
_cell_length_b                   16.8760(16)
_cell_length_c                   9.3311(9)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.41
_cell_volume                     2683.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_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-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38551
_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         28.656
_diffrn_reflns_theta_min         2.183
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0451P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6311
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02509_si_002.cif
_cod_data_source_block           10
_cod_database_code               4349334
_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.
;
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Al1 Al 0.24573(3) 0.46062(4) 0.28890(7) 0.01531(14) Uani 1 1 d . . .
Mg1 Mg 0.44431(4) 0.40674(4) 0.42232(7) 0.01353(15) Uani 1 1 d . . .
O1 O 0.5000 0.5000 0.4236(2) 0.0176(4) Uani 1 2 d S T P
N1 N 0.32054(10) 0.37555(10) 0.34282(19) 0.0168(4) Uani 1 1 d . . .
N2 N 0.47439(10) 0.32804(11) 0.23495(19) 0.0176(4) Uani 1 1 d . . .
N3 N 0.53634(10) 0.31895(11) 0.52007(19) 0.0184(4) Uani 1 1 d . . .
N4 N 0.38639(10) 0.36761(10) 0.63311(19) 0.0193(4) Uani 1 1 d . . .
C1 C 0.33026(11) 0.32693(13) 0.2104(2) 0.0199(4) Uani 1 1 d . . .
H1A H 0.3306 0.3626 0.1261 0.024 Uiso 1 1 calc R U .
H1B H 0.2846 0.2910 0.2008 0.024 Uiso 1 1 calc R U .
C2 C 0.40504(12) 0.27778(13) 0.2099(3) 0.0209(4) Uani 1 1 d . . .
H2A H 0.4019 0.2368 0.2856 0.025 Uiso 1 1 calc R U .
H2B H 0.4104 0.2506 0.1165 0.025 Uiso 1 1 calc R U .
C3 C 0.54396(12) 0.27815(13) 0.2679(2) 0.0218(4) Uani 1 1 d . . .
H3A H 0.5924 0.3090 0.2505 0.026 Uiso 1 1 calc R U .
H3B H 0.5446 0.2315 0.2037 0.026 Uiso 1 1 calc R U .
C4 C 0.54210(12) 0.25073(13) 0.4228(2) 0.0225(4) Uani 1 1 d . . .
H4A H 0.4966 0.2153 0.4378 0.027 Uiso 1 1 calc R U .
H4B H 0.5904 0.2204 0.4445 0.027 Uiso 1 1 calc R U .
C5 C 0.51087(13) 0.29384(15) 0.6652(2) 0.0255(5) Uani 1 1 d . . .
H5A H 0.5315 0.3314 0.7374 0.031 Uiso 1 1 calc R U .
H5B H 0.5325 0.2407 0.6867 0.031 Uiso 1 1 calc R U .
C6 C 0.42219(13) 0.29126(13) 0.6741(2) 0.0227(5) Uani 1 1 d . . .
H6A H 0.4023 0.2491 0.6100 0.027 Uiso 1 1 calc R U .
H6B H 0.4064 0.2779 0.7733 0.027 Uiso 1 1 calc R U .
C7 C 0.30096(12) 0.35562(14) 0.6039(2) 0.0223(5) Uani 1 1 d . . .
H7A H 0.2731 0.4067 0.6147 0.027 Uiso 1 1 calc R U .
H7B H 0.2791 0.3180 0.6749 0.027 Uiso 1 1 calc R U .
C8 C 0.28751(12) 0.32379(14) 0.4550(2) 0.0217(5) Uani 1 1 d . . .
H8A H 0.3117 0.2706 0.4473 0.026 Uiso 1 1 calc R U .
H8B H 0.2304 0.3179 0.4388 0.026 Uiso 1 1 calc R U .
C9 C 0.49070(13) 0.37787(14) 0.1082(2) 0.0216(5) Uani 1 1 d . . .
H9A H 0.5006 0.3439 0.0250 0.032 Uiso 1 1 calc R U .
H9B H 0.5369 0.4108 0.1267 0.032 Uiso 1 1 calc R U .
H9C H 0.4454 0.4120 0.0888 0.032 Uiso 1 1 calc R U .
C10 C 0.61241(12) 0.35989(13) 0.5297(2) 0.0201(4) Uani 1 1 d . . .
H10A H 0.6516 0.3239 0.5706 0.030 Uiso 1 1 calc R U .
H10B H 0.6072 0.4067 0.5911 0.030 Uiso 1 1 calc R U .
H10C H 0.6291 0.3763 0.4337 0.030 Uiso 1 1 calc R U .
C11 C 0.39575(14) 0.42598(14) 0.7478(2) 0.0259(5) Uani 1 1 d . . .
H11A H 0.3716 0.4058 0.8359 0.039 Uiso 1 1 calc R U .
H11B H 0.3702 0.4757 0.7199 0.039 Uiso 1 1 calc R U .
H11C H 0.4517 0.4355 0.7646 0.039 Uiso 1 1 calc R U .
C12 C 0.22358(11) 0.52901(13) 0.4618(2) 0.0177(4) Uani 1 1 d . . .
H12A H 0.2658 0.5188 0.5323 0.021 Uiso 1 1 calc R U .
H12B H 0.2291 0.5849 0.4311 0.021 Uiso 1 1 calc R U .
C13 C 0.14526(13) 0.52216(13) 0.5419(2) 0.0216(4) Uani 1 1 d . . .
H13 H 0.1313 0.4648 0.5494 0.026 Uiso 1 1 calc R U .
C14 C 0.08046(13) 0.56433(15) 0.4582(3) 0.0319(6) Uani 1 1 d . . .
H14A H 0.0307 0.5592 0.5099 0.048 Uiso 1 1 calc R U .
H14B H 0.0754 0.5403 0.3631 0.048 Uiso 1 1 calc R U .
H14C H 0.0938 0.6205 0.4481 0.048 Uiso 1 1 calc R U .
C15 C 0.15026(18) 0.55625(17) 0.6928(3) 0.0402(7) Uani 1 1 d . . .
H15A H 0.1659 0.6121 0.6877 0.060 Uiso 1 1 calc R U .
H15B H 0.1892 0.5265 0.7484 0.060 Uiso 1 1 calc R U .
H15C H 0.0989 0.5521 0.7394 0.060 Uiso 1 1 calc R U .
C16 C 0.30239(12) 0.52708(13) 0.1425(2) 0.0200(4) Uani 1 1 d . . .
H16A H 0.3426 0.5581 0.1946 0.024 Uiso 1 1 calc R U .
H16B H 0.3310 0.4901 0.0787 0.024 Uiso 1 1 calc R U .
C17 C 0.25786(13) 0.58528(14) 0.0457(2) 0.0249(5) Uani 1 1 d . . .
H17 H 0.2203 0.5532 -0.0126 0.030 Uiso 1 1 calc R U .
C18 C 0.31148(13) 0.62884(14) -0.0601(3) 0.0259(5) Uani 1 1 d . . .
H18A H 0.2795 0.6602 -0.1263 0.039 Uiso 1 1 calc R U .
H18B H 0.3423 0.5901 -0.1144 0.039 Uiso 1 1 calc R U .
H18C H 0.3469 0.6640 -0.0072 0.039 Uiso 1 1 calc R U .
C19 C 0.20962(16) 0.64492(17) 0.1290(3) 0.0384(7) Uani 1 1 d . . .
H19A H 0.2443 0.6764 0.1906 0.058 Uiso 1 1 calc R U .
H19B H 0.1711 0.6169 0.1883 0.058 Uiso 1 1 calc R U .
H19C H 0.1822 0.6801 0.0620 0.058 Uiso 1 1 calc R U .
C20 C 0.14851(11) 0.40135(13) 0.2225(2) 0.0187(4) Uani 1 1 d . . .
H20A H 0.1605 0.3440 0.2272 0.022 Uiso 1 1 calc R U .
H20B H 0.1066 0.4116 0.2934 0.022 Uiso 1 1 calc R U .
C21 C 0.11402(12) 0.41808(13) 0.0728(2) 0.0196(4) Uani 1 1 d . . .
H21 H 0.1116 0.4769 0.0598 0.024 Uiso 1 1 calc R U .
C22 C 0.03057(12) 0.38525(15) 0.0556(3) 0.0273(5) Uani 1 1 d . . .
H22A H 0.0105 0.3988 -0.0398 0.041 Uiso 1 1 calc R U .
H22B H -0.0036 0.4084 0.1289 0.041 Uiso 1 1 calc R U .
H22C H 0.0315 0.3275 0.0666 0.041 Uiso 1 1 calc R U .
C23 C 0.16676(13) 0.38439(15) -0.0445(2) 0.0266(5) Uani 1 1 d . . .
H23A H 0.1706 0.3268 -0.0334 0.040 Uiso 1 1 calc R U .
H23B H 0.2191 0.4080 -0.0369 0.040 Uiso 1 1 calc R U .
H23C H 0.1443 0.3968 -0.1386 0.040 Uiso 1 1 calc R U .
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'
Mg Mg 0.0486 0.0363 '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
N1 Al1 C16 105.47(8) . .
N1 Al1 C12 109.33(8) . .
C16 Al1 C12 108.26(9) . .
N1 Al1 C20 104.18(8) . .
C16 Al1 C20 117.26(9) . .
C12 Al1 C20 111.87(8) . .
O1 Mg1 N2 113.08(8) . .
O1 Mg1 N1 132.26(6) . .
N2 Mg1 N1 79.83(6) . .
O1 Mg1 N4 117.55(9) . .
N2 Mg1 N4 126.31(7) . .
N1 Mg1 N4 79.40(7) . .
O1 Mg1 N3 101.15(6) . .
N2 Mg1 N3 77.12(7) . .
N1 Mg1 N3 126.57(7) . .
N4 Mg1 N3 76.85(6) . .
O1 Mg1 Mg1 0.37(7) . 2_665
N2 Mg1 Mg1 112.77(5) . 2_665
N1 Mg1 Mg1 132.10(5) . 2_665
N4 Mg1 Mg1 117.91(5) . 2_665
N3 Mg1 Mg1 101.29(5) . 2_665
Mg1 O1 Mg1 179.27(14) 2_665 .
C8 N1 C1 107.73(16) . .
C8 N1 Al1 111.29(13) . .
C1 N1 Al1 105.02(13) . .
C8 N1 Mg1 104.88(12) . .
C1 N1 Mg1 106.94(11) . .
Al1 N1 Mg1 120.40(8) . .
C2 N2 C9 110.59(17) . .
C2 N2 C3 110.28(16) . .
C9 N2 C3 109.75(16) . .
C2 N2 Mg1 106.24(12) . .
C9 N2 Mg1 109.16(13) . .
C3 N2 Mg1 110.76(13) . .
C4 N3 C10 110.28(16) . .
C4 N3 C5 111.06(17) . .
C10 N3 C5 109.66(17) . .
C4 N3 Mg1 107.45(12) . .
C10 N3 Mg1 108.46(13) . .
C5 N3 Mg1 109.88(13) . .
C11 N4 C6 110.66(17) . .
C11 N4 C7 109.30(17) . .
C6 N4 C7 109.38(17) . .
C11 N4 Mg1 112.70(13) . .
C6 N4 Mg1 107.16(13) . .
C7 N4 Mg1 107.54(13) . .
N1 C1 C2 113.29(17) . .
N1 C1 H1A 108.9 . .
C2 C1 H1A 108.9 . .
N1 C1 H1B 108.9 . .
C2 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
N2 C2 C1 110.96(17) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 110.69(17) . .
N2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
N2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
N3 C4 C3 110.52(18) . .
N3 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N3 C5 C6 110.51(18) . .
N3 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
N4 C6 C5 111.92(18) . .
N4 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N4 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N4 C7 C8 111.36(17) . .
N4 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N4 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N1 C8 C7 112.66(18) . .
N1 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N1 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 Al1 120.58(15) . .
C13 C12 H12A 107.2 . .
Al1 C12 H12A 107.2 . .
C13 C12 H12B 107.2 . .
Al1 C12 H12B 107.2 . .
H12A C12 H12B 106.8 . .
C15 C13 C14 109.7(2) . .
C15 C13 C12 111.9(2) . .
C14 C13 C12 110.17(18) . .
C15 C13 H13 108.3 . .
C14 C13 H13 108.3 . .
C12 C13 H13 108.3 . .
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 . .
C17 C16 Al1 121.21(15) . .
C17 C16 H16A 107.0 . .
Al1 C16 H16A 107.0 . .
C17 C16 H16B 107.0 . .
Al1 C16 H16B 107.0 . .
H16A C16 H16B 106.8 . .
C19 C17 C18 109.6(2) . .
C19 C17 C16 113.09(19) . .
C18 C17 C16 113.01(19) . .
C19 C17 H17 106.9 . .
C18 C17 H17 106.9 . .
C16 C17 H17 106.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 Al1 119.81(15) . .
C21 C20 H20A 107.4 . .
Al1 C20 H20A 107.4 . .
C21 C20 H20B 107.4 . .
Al1 C20 H20B 107.4 . .
H20A C20 H20B 106.9 . .
C23 C21 C22 109.65(18) . .
C23 C21 C20 110.92(17) . .
C22 C21 C20 112.46(18) . .
C23 C21 H21 107.9 . .
C22 C21 H21 107.9 . .
C20 C21 H21 107.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.9848(18) .
Al1 C16 2.014(2) .
Al1 C12 2.019(2) .
Al1 C20 2.032(2) .
Mg1 O1 1.8380(6) .
Mg1 N2 2.2546(19) .
Mg1 N1 2.2973(18) .
Mg1 N4 2.2977(19) .
Mg1 N3 2.3425(19) .
Mg1 Mg1 3.6759(13) 2_665
O1 Mg1 1.8380(7) 2_665
N1 C8 1.475(3) .
N1 C1 1.492(3) .
N2 C2 1.473(3) .
N2 C9 1.478(3) .
N2 C3 1.486(3) .
N3 C4 1.469(3) .
N3 C10 1.472(3) .
N3 C5 1.484(3) .
N4 C11 1.464(3) .
N4 C6 1.476(3) .
N4 C7 1.495(3) .
C1 C2 1.521(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.518(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.514(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.507(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.534(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C15 1.524(3) .
C13 C14 1.528(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 C17 1.535(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C19 1.514(3) .
C17 C18 1.533(3) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.542(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C23 1.526(3) .
C21 C22 1.535(3) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
