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#$Date: 2025-01-06 14:29:40 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717268.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_7717268
loop_
_publ_author_name
'Kracht, Felix'
'Stuhl, Christoph'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Reactivity of Mg(AlMe₄)₂ towards neutral
 tris(pyrazolyl)alkanes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19280
_journal_page_last               19291
_journal_paper_doi               10.1039/d4dt02722a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C30 H26 N6'
_chemical_formula_weight         470.57
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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_method           SHELXL-2014/7
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.633(2)
_cell_angle_beta                 97.331(2)
_cell_angle_gamma                100.998(2)
_cell_formula_units_Z            4
_cell_length_a                   11.6713(8)
_cell_length_b                   13.0857(9)
_cell_length_c                   17.0523(12)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.2985
_cell_volume                     2529.0(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.795
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.745985
_exptl_absorpt_correction_T_min  0.631875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0517
_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)+(0.0473P)²+1.7907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10490
_reflns_number_total             12609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02722a2.cif
_cod_data_source_block           3e_mo_CS177_0m_5Cili
_cod_depositor_comments
'Adding full bibliography for 7717265--7717276.cif.'
_cod_database_code               7717268
_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.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.984
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
C01 C 0.53200(14) 0.35527(13) 0.37787(10) 0.0144(3) Uani 1 1 d . . . . .
C001 C 0.93434(14) 1.14551(12) 0.13373(9) 0.0133(3) Uani 1 1 d . . . . .
C1 C 0.58353(15) 0.10131(13) 0.39433(9) 0.0145(3) Uani 1 1 d . . . . .
C02 C 0.59945(15) 0.41128(13) 0.45555(10) 0.0163(3) Uani 1 1 d . . . . .
H02A H 0.6841 0.4099 0.4564 0.020 Uiso 1 1 calc R U . . .
H02B H 0.5914 0.4853 0.4566 0.020 Uiso 1 1 calc R U . . .
C002 C 0.95115(15) 1.08780(13) 0.05733(9) 0.0144(3) Uani 1 1 d . . . . .
H00A H 1.0367 1.0965 0.0547 0.017 Uiso 1 1 calc R U . . .
H00B H 0.9197 1.0124 0.0599 0.017 Uiso 1 1 calc R U . . .
C2 C 0.46190(15) 0.07264(13) 0.36497(10) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.4161 0.0040 0.3541 0.022 Uiso 1 1 calc R U . . .
C03 C 0.55938(16) 0.36534(14) 0.53044(10) 0.0191(3) Uani 1 1 d . . . . .
H03A H 0.6051 0.4073 0.5772 0.029 Uiso 1 1 calc R U . . .
H03B H 0.5718 0.2934 0.5320 0.029 Uiso 1 1 calc R U . . .
H03C H 0.4755 0.3658 0.5303 0.029 Uiso 1 1 calc R U . . .
C003 C 0.89233(16) 1.12341(14) -0.01874(10) 0.0190(3) Uani 1 1 d . . . . .
H00C H 0.9127 1.0862 -0.0646 0.028 Uiso 1 1 calc R U . . .
H00D H 0.9199 1.1987 -0.0210 0.028 Uiso 1 1 calc R U . . .
H00E H 0.8066 1.1083 -0.0196 0.028 Uiso 1 1 calc R U . . .
C3 C 0.42426(15) 0.16506(13) 0.35562(10) 0.0168(3) Uani 1 1 d . . . . .
H3 H 0.3468 0.1734 0.3364 0.020 Uiso 1 1 calc R U . . .
C4 C 0.66821(15) 0.03270(13) 0.41380(9) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.78820(15) 0.06810(13) 0.41138(9) 0.0165(3) Uani 1 1 d . . . . .
H5 H 0.8160 0.1373 0.3981 0.020 Uiso 1 1 calc R U . . .
C6 C 0.86726(16) 0.00241(14) 0.42835(10) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.9488 0.0266 0.4260 0.023 Uiso 1 1 calc R U . . .
C7 C 0.82741(17) -0.09863(14) 0.44876(11) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.8815 -0.1435 0.4601 0.026 Uiso 1 1 calc R U . . .
C8 C 0.70905(18) -0.13354(15) 0.45253(12) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.6820 -0.2022 0.4672 0.032 Uiso 1 1 calc R U . . .
C9 C 0.62927(17) -0.06863(14) 0.43491(11) 0.0230(4) Uani 1 1 d . . . . .
H9 H 0.5479 -0.0933 0.4372 0.028 Uiso 1 1 calc R U . . .
C10 C 0.24050(15) 0.39616(13) 0.37748(10) 0.0151(3) Uani 1 1 d . . . . .
C11 C 0.26026(16) 0.43637(14) 0.30387(10) 0.0205(4) Uani 1 1 d . . . . .
H11 H 0.2074 0.4655 0.2687 0.025 Uiso 1 1 calc R U . . .
C12 C 0.37168(16) 0.42445(14) 0.29398(10) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.4118 0.4438 0.2502 0.023 Uiso 1 1 calc R U . . .
C13 C 0.13376(15) 0.38805(13) 0.41627(10) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.13226(16) 0.35709(14) 0.49337(11) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.2023 0.3443 0.5227 0.025 Uiso 1 1 calc R U . . .
C15 C 0.02907(17) 0.34476(15) 0.52766(12) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.0290 0.3239 0.5803 0.032 Uiso 1 1 calc R U . . .
C16 C -0.07397(17) 0.36286(15) 0.48516(13) 0.0273(4) Uani 1 1 d . . . . .
H16 H -0.1448 0.3528 0.5082 0.033 Uiso 1 1 calc R U . . .
C17 C -0.07325(16) 0.39556(15) 0.40923(12) 0.0257(4) Uani 1 1 d . . . . .
H17 H -0.1434 0.4091 0.3805 0.031 Uiso 1 1 calc R U . . .
C18 C 0.02966(16) 0.40865(14) 0.37487(11) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.0297 0.4318 0.3229 0.026 Uiso 1 1 calc R U . . .
C19 C 0.67914(15) 0.49376(14) 0.23629(10) 0.0179(3) Uani 1 1 d . . . . .
C20 C 0.64341(16) 0.39619(14) 0.19182(11) 0.0198(3) Uani 1 1 d . . . . .
H20 H 0.6543 0.3804 0.1387 0.024 Uiso 1 1 calc R U . . .
C21 C 0.58993(16) 0.32981(14) 0.24164(11) 0.0197(3) Uani 1 1 d . . . . .
H21 H 0.5557 0.2580 0.2299 0.024 Uiso 1 1 calc R U . . .
C22 C 0.74475(17) 0.59259(14) 0.21198(11) 0.0224(4) Uani 1 1 d . . . . .
C23 C 0.7785(2) 0.68113(17) 0.26478(12) 0.0384(6) Uani 1 1 d . . . . .
H23 H 0.7561 0.6791 0.3164 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8445(3) 0.77212(18) 0.24237(13) 0.0472(7) Uani 1 1 d . . . . .
H24 H 0.8676 0.8317 0.2789 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8770(2) 0.77666(17) 0.16691(13) 0.0397(6) Uani 1 1 d . . . . .
H25 H 0.9230 0.8389 0.1520 0.048 Uiso 1 1 calc R U . . .
C26 C 0.84217(19) 0.69010(15) 0.11358(12) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.8631 0.6931 0.0616 0.034 Uiso 1 1 calc R U . . .
C27 C 0.77642(17) 0.59855(14) 0.13596(11) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.7528 0.5394 0.0990 0.026 Uiso 1 1 calc R U . . .
C28 C 1.10388(15) 1.02141(13) 0.27163(9) 0.0161(3) Uani 1 1 d . . . . .
C29 C 1.10615(15) 1.11294(13) 0.31961(10) 0.0169(3) Uani 1 1 d . . . . .
H29 H 1.1418 1.1294 0.3731 0.020 Uiso 1 1 calc R U . . .
C30 C 1.04604(16) 1.17266(14) 0.27259(10) 0.0183(3) Uani 1 1 d . . . . .
H30 H 1.0313 1.2394 0.2872 0.022 Uiso 1 1 calc R U . . .
C31 C 1.1596(2) 0.93237(16) 0.29135(11) 0.0295(3) Uani 1 1 d . . . . .
C32 C 1.18213(16) 0.90666(14) 0.36930(10) 0.0195(3) Uani 1 1 d . . . . .
H32 H 1.1619 0.9478 0.4108 0.023 Uiso 1 1 calc R U . . .
C33 C 1.2335(2) 0.82231(16) 0.38740(12) 0.0312(5) Uani 1 1 d . . . . .
H33A H 1.2413 0.8009 0.4400 0.037 Uiso 0.765(5) 1 calc R U P A 1
H33B H 1.2772 0.8222 0.4384 0.037 Uiso 0.235(5) 1 calc R U P A 2
C37 C 1.07897(15) 1.40000(13) 0.10925(9) 0.0157(3) Uani 1 1 d . . . . .
C38 C 0.98429(16) 1.42788(13) 0.14362(10) 0.0187(3) Uani 1 1 d . . . . .
H38 H 0.9719 1.4963 0.1554 0.022 Uiso 1 1 calc R U . . .
C39 C 0.91426(15) 1.33539(13) 0.15631(10) 0.0170(3) Uani 1 1 d . . . . .
H39 H 0.8435 1.3267 0.1794 0.020 Uiso 1 1 calc R U . . .
C40 C 1.18219(16) 1.46861(13) 0.08545(10) 0.0176(3) Uani 1 1 d . . . . .
C41 C 1.29018(16) 1.43666(14) 0.08916(10) 0.0199(4) Uani 1 1 d . . . . .
H41 H 1.2963 1.3693 0.1056 0.024 Uiso 1 1 calc R U . . .
C42 C 1.38836(17) 1.50223(15) 0.06919(11) 0.0252(4) Uani 1 1 d . . . . .
H42 H 1.4616 1.4800 0.0726 0.030 Uiso 1 1 calc R U . . .
C43 C 1.38003(18) 1.60087(15) 0.04411(12) 0.0271(4) Uani 1 1 d . . . . .
H43 H 1.4475 1.6459 0.0306 0.033 Uiso 1 1 calc R U . . .
C44 C 1.27270(18) 1.63285(15) 0.03895(12) 0.0268(4) Uani 1 1 d . . . . .
H44 H 1.2664 1.6995 0.0211 0.032 Uiso 1 1 calc R U . . .
C45 C 1.17451(17) 1.56741(14) 0.05986(11) 0.0222(4) Uani 1 1 d . . . . .
H45 H 1.1015 1.5900 0.0567 0.027 Uiso 1 1 calc R U . . .
C46 C 0.62563(15) 1.09692(13) 0.12930(10) 0.0156(3) Uani 1 1 d . . . . .
C47 C 0.65306(16) 1.04008(15) 0.19499(11) 0.0223(4) Uani 1 1 d . . . . .
H47 H 0.5994 1.0001 0.2247 0.027 Uiso 1 1 calc R U . . .
C48 C 0.77334(16) 1.05460(14) 0.20698(10) 0.0198(4) Uani 1 1 d . . . . .
H48 H 0.8200 1.0256 0.2464 0.024 Uiso 1 1 calc R U . . .
C49 C 0.50870(15) 1.11049(13) 0.09231(10) 0.0165(3) Uani 1 1 d . . . . .
C50 C 0.49158(16) 1.13945(14) 0.01431(11) 0.0205(4) Uani 1 1 d . . . . .
H50 H 0.5546 1.1464 -0.0165 0.025 Uiso 1 1 calc R U . . .
C51 C 0.38270(17) 1.15799(15) -0.01818(11) 0.0239(4) Uani 1 1 d . . . . .
H51 H 0.3714 1.1773 -0.0712 0.029 Uiso 1 1 calc R U . . .
C52 C 0.29022(16) 1.14830(15) 0.02670(12) 0.0255(4) Uani 1 1 d . . . . .
H52 H 0.2165 1.1630 0.0049 0.031 Uiso 1 1 calc R U . . .
C53 C 0.30566(16) 1.11739(16) 0.10297(12) 0.0257(4) Uani 1 1 d . . . . .
H53 H 0.2421 1.1096 0.1333 0.031 Uiso 1 1 calc R U . . .
C54 C 0.41407(16) 1.09753(14) 0.13558(11) 0.0212(4) Uani 1 1 d . . . . .
H54 H 0.4236 1.0750 0.1878 0.025 Uiso 1 1 calc R U . . .
N1 N 0.51955(12) 0.24217(10) 0.37931(8) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.61871(12) 0.20508(11) 0.40291(8) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.41382(12) 0.37943(11) 0.35907(8) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.33421(12) 0.36137(11) 0.41121(8) 0.0151(3) Uani 1 1 d . . . . .
N5 N 0.59516(12) 0.38639(11) 0.31154(8) 0.0160(3) Uani 1 1 d . . . . .
N6 N 0.64852(13) 0.48801(11) 0.30903(9) 0.0173(3) Uani 1 1 d . . . . .
N7 N 1.01132(12) 1.11827(11) 0.20089(8) 0.0138(3) Uani 1 1 d . . . . .
N8 N 1.04527(13) 1.02459(11) 0.19941(8) 0.0166(3) Uani 1 1 d . . . . .
N9 N 0.96566(12) 1.25846(11) 0.12945(8) 0.0143(3) Uani 1 1 d . . . . .
N10 N 1.06787(12) 1.29650(11) 0.10112(8) 0.0155(3) Uani 1 1 d . . . . .
N11 N 0.81331(12) 1.11866(11) 0.15153(8) 0.0151(3) Uani 1 1 d . . . . .
N12 N 0.72303(12) 1.14454(11) 0.10244(8) 0.0153(3) Uani 1 1 d . . . . .
C34 C 1.2747(3) 0.7680(2) 0.32554(16) 0.0295(3) Uani 0.765(5) 1 d . . P A 1
H34 H 1.3129 0.7114 0.3371 0.035 Uiso 0.765(5) 1 calc R U P A 1
C35 C 1.2588(4) 0.7982(3) 0.24769(18) 0.0422(10) Uani 0.765(5) 1 d . . P A 1
H35 H 1.2861 0.7619 0.2065 0.051 Uiso 0.765(5) 1 calc R U P A 1
C36 C 1.2036(3) 0.8804(3) 0.23084(16) 0.0295(3) Uani 0.765(5) 1 d . . P A 1
H36 H 1.1951 0.9021 0.1784 0.035 Uiso 0.765(5) 1 calc R U P A 1
C34A C 1.2236(11) 0.7439(8) 0.3368(5) 0.0295(3) Uani 0.235(5) 1 d . . P A 2
H34A H 1.2283 0.6762 0.3533 0.035 Uiso 0.235(5) 1 calc R U P A 2
C35A C 1.2054(11) 0.7629(9) 0.2550(6) 0.0295(3) Uani 0.235(5) 1 d . . P A 2
H35A H 1.2259 0.7184 0.2158 0.035 Uiso 0.235(5) 1 calc R U P A 2
C36A C 1.1569(11) 0.8486(8) 0.2343(6) 0.0295(3) Uani 0.235(5) 1 d . . P A 2
H36A H 1.1213 0.8513 0.1813 0.035 Uiso 0.235(5) 1 calc R U P A 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'
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
N5 C01 N1 106.87(13) . . ?
N5 C01 N3 106.47(13) . . ?
N1 C01 N3 108.42(13) . . ?
N5 C01 C02 110.51(13) . . ?
N1 C01 C02 111.34(13) . . ?
N3 C01 C02 112.92(13) . . ?
N9 C001 N11 108.67(13) . . ?
N9 C001 N7 107.26(13) . . ?
N11 C001 N7 107.30(12) . . ?
N9 C001 C002 111.09(13) . . ?
N11 C001 C002 112.35(13) . . ?
N7 C001 C002 109.98(13) . . ?
N2 C1 C2 111.11(15) . . ?
N2 C1 C4 120.50(15) . . ?
C2 C1 C4 128.38(15) . . ?
C03 C02 C01 114.94(14) . . ?
C03 C02 H02A 108.5 . . ?
C01 C02 H02A 108.5 . . ?
C03 C02 H02B 108.5 . . ?
C01 C02 H02B 108.5 . . ?
H02A C02 H02B 107.5 . . ?
C003 C002 C001 115.09(13) . . ?
C003 C002 H00A 108.5 . . ?
C001 C002 H00A 108.5 . . ?
C003 C002 H00B 108.5 . . ?
C001 C002 H00B 108.5 . . ?
H00A C002 H00B 107.5 . . ?
C3 C2 C1 105.34(15) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
C02 C03 H03A 109.5 . . ?
C02 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
C02 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
C002 C003 H00C 109.5 . . ?
C002 C003 H00D 109.5 . . ?
H00C C003 H00D 109.5 . . ?
C002 C003 H00E 109.5 . . ?
H00C C003 H00E 109.5 . . ?
H00D C003 H00E 109.5 . . ?
N1 C3 C2 106.41(15) . . ?
N1 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
C5 C4 C9 119.12(15) . . ?
C5 C4 C1 120.49(15) . . ?
C9 C4 C1 120.39(16) . . ?
C6 C5 C4 120.20(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.19(17) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.87(16) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.27(17) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 120.33(17) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N4 C10 C11 111.14(15) . . ?
N4 C10 C13 120.67(15) . . ?
C11 C10 C13 128.18(15) . . ?
C12 C11 C10 105.42(15) . . ?
C12 C11 H11 127.3 . . ?
C10 C11 H11 127.3 . . ?
N3 C12 C11 106.68(16) . . ?
N3 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C14 C13 C18 118.57(16) . . ?
C14 C13 C10 121.31(15) . . ?
C18 C13 C10 120.09(15) . . ?
C15 C14 C13 120.54(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.17(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.91(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.17(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.59(17) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N6 C19 C20 111.30(15) . . ?
N6 C19 C22 120.50(16) . . ?
C20 C19 C22 128.19(16) . . ?
C21 C20 C19 105.24(16) . . ?
C21 C20 H20 127.4 . . ?
C19 C20 H20 127.4 . . ?
N5 C21 C20 106.78(15) . . ?
N5 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
C27 C22 C23 118.57(17) . . ?
C27 C22 C19 120.44(16) . . ?
C23 C22 C19 120.99(17) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.09(19) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.81(17) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
N8 C28 C29 111.03(14) . . ?
N8 C28 C31 120.56(15) . . ?
C29 C28 C31 128.36(15) . . ?
C30 C29 C28 105.26(14) . . ?
C30 C29 H29 127.4 . . ?
C28 C29 H29 127.4 . . ?
N7 C30 C29 106.90(15) . . ?
N7 C30 H30 126.6 . . ?
C29 C30 H30 126.6 . . ?
C32 C31 C36 119.48(19) . . ?
C32 C31 C36A 113.5(4) . . ?
C32 C31 C28 121.38(17) . . ?
C36 C31 C28 118.69(19) . . ?
C36A C31 C28 121.8(4) . . ?
C33 C32 C31 121.12(18) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34A C33 C32 121.5(4) . . ?
C32 C33 C34 118.71(19) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C34A C33 H33B 119.2 . . ?
C32 C33 H33B 119.2 . . ?
N10 C37 C38 111.13(15) . . ?
N10 C37 C40 120.16(15) . . ?
C38 C37 C40 128.70(15) . . ?
C39 C38 C37 105.32(15) . . ?
C39 C38 H38 127.3 . . ?
C37 C38 H38 127.3 . . ?
N9 C39 C38 106.61(15) . . ?
N9 C39 H39 126.7 . . ?
C38 C39 H39 126.7 . . ?
C41 C40 C45 118.78(17) . . ?
C41 C40 C37 120.47(15) . . ?
C45 C40 C37 120.74(16) . . ?
C42 C41 C40 120.64(17) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.18(18) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.71(18) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.06(18) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.62(18) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
N12 C46 C47 111.23(15) . . ?
N12 C46 C49 120.37(15) . . ?
C47 C46 C49 128.36(16) . . ?
C48 C47 C46 105.43(16) . . ?
C48 C47 H47 127.3 . . ?
C46 C47 H47 127.3 . . ?
N11 C48 C47 106.78(15) . . ?
N11 C48 H48 126.6 . . ?
C47 C48 H48 126.6 . . ?
C54 C49 C50 118.93(16) . . ?
C54 C49 C46 120.20(15) . . ?
C50 C49 C46 120.85(16) . . ?
C51 C50 C49 120.19(17) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.20(17) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 119.90(17) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.20(18) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.52(17) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C3 N1 N2 112.77(13) . . ?
C3 N1 C01 129.99(14) . . ?
N2 N1 C01 117.09(13) . . ?
C1 N2 N1 104.37(13) . . ?
C12 N3 N4 112.14(14) . . ?
C12 N3 C01 127.30(14) . . ?
N4 N3 C01 120.48(13) . . ?
C10 N4 N3 104.61(13) . . ?
N6 N5 C21 112.25(14) . . ?
N6 N5 C01 119.46(13) . . ?
C21 N5 C01 127.06(14) . . ?
C19 N6 N5 104.41(14) . . ?
N8 N7 C30 112.02(13) . . ?
N8 N7 C001 120.53(13) . . ?
C30 N7 C001 127.05(14) . . ?
C28 N8 N7 104.78(13) . . ?
C39 N9 N10 112.41(14) . . ?
C39 N9 C001 130.20(14) . . ?
N10 N9 C001 117.09(13) . . ?
C37 N10 N9 104.52(13) . . ?
C48 N11 N12 111.88(14) . . ?
C48 N11 C001 127.04(14) . . ?
N12 N11 C001 120.30(13) . . ?
C46 N12 N11 104.66(13) . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C33 C34A C35A 117.1(8) . . ?
C33 C34A H34A 121.4 . . ?
C35A C34A H34A 121.4 . . ?
C36A C35A C34A 118.1(9) . . ?
C36A C35A H35A 121.0 . . ?
C34A C35A H35A 121.0 . . ?
C35A C36A C31 121.0(8) . . ?
C35A C36A H36A 119.5 . . ?
C31 C36A H36A 119.5 . . ?
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
C01 N5 1.459(2) . ?
C01 N1 1.461(2) . ?
C01 N3 1.472(2) . ?
C01 C02 1.528(2) . ?
C001 N9 1.461(2) . ?
C001 N11 1.463(2) . ?
C001 N7 1.464(2) . ?
C001 C002 1.529(2) . ?
C1 N2 1.337(2) . ?
C1 C2 1.416(2) . ?
C1 C4 1.475(2) . ?
C02 C03 1.525(2) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C002 C003 1.524(2) . ?
C002 H00A 0.9900 . ?
C002 H00B 0.9900 . ?
C2 C3 1.372(2) . ?
C2 H2 0.9500 . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
C003 H00C 0.9800 . ?
C003 H00D 0.9800 . ?
C003 H00E 0.9800 . ?
C3 N1 1.356(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 C9 1.396(2) . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N4 1.337(2) . ?
C10 C11 1.412(2) . ?
C10 C13 1.472(2) . ?
C11 C12 1.369(2) . ?
C11 H11 0.9500 . ?
C12 N3 1.361(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C18 1.404(2) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N6 1.335(2) . ?
C19 C20 1.416(2) . ?
C19 C22 1.478(2) . ?
C20 C21 1.365(2) . ?
C20 H20 0.9500 . ?
C21 N5 1.362(2) . ?
C21 H21 0.9500 . ?
C22 C27 1.394(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N8 1.337(2) . ?
C28 C29 1.413(2) . ?
C28 C31 1.471(2) . ?
C29 C30 1.367(2) . ?
C29 H29 0.9500 . ?
C30 N7 1.360(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 C36 1.413(4) . ?
C31 C36A 1.425(10) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34A 1.288(9) . ?
C33 C34 1.428(4) . ?
C33 H33A 0.9500 . ?
C33 H33B 0.9500 . ?
C37 N10 1.335(2) . ?
C37 C38 1.413(2) . ?
C37 C40 1.472(2) . ?
C38 C39 1.368(2) . ?
C38 H38 0.9500 . ?
C39 N9 1.357(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(3) . ?
C40 C45 1.399(2) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 N12 1.334(2) . ?
C46 C47 1.409(2) . ?
C46 C49 1.475(2) . ?
C47 C48 1.368(3) . ?
C47 H47 0.9500 . ?
C48 N11 1.360(2) . ?
C48 H48 0.9500 . ?
C49 C54 1.393(2) . ?
C49 C50 1.400(2) . ?
C50 C51 1.390(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N1 N2 1.3603(19) . ?
N3 N4 1.3624(19) . ?
N5 N6 1.362(2) . ?
N7 N8 1.3584(19) . ?
N9 N10 1.3590(19) . ?
N11 N12 1.3649(19) . ?
C34 C35 1.402(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C34A C35A 1.424(13) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(13) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
