#------------------------------------------------------------------------------
#$Date: 2022-05-31 01:37:43 +0300 (Tue, 31 May 2022) $
#$Revision: 275692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245001.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_7245001
loop_
_publ_author_name
'Zong, Zhihui'
'Zhou, Feiya'
'Chang, Qinghua'
'Shen, Jingyi'
'Wang, Shan'
'Liang, Lili'
_publ_section_title
;
 Construction of highly energetic metal--organic frameworks with a
 nitrobenzene derivative
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3953
_journal_page_last               3961
_journal_paper_doi               10.1039/D2CE00464J
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C37 H35 N9 Nd O23'
_chemical_formula_sum            'C37 H35 N9 Nd O23'
_chemical_formula_weight         1117.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.223(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2472(5)
_cell_length_b                   29.3000(16)
_cell_length_c                   13.5309(7)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.78
_cell_volume                     4322.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.781
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 2790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7912
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6650
_reflns_number_total             7912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00464j2.cif
_cod_data_source_block           Nd
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7245001
_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   0.745
_shelx_estimated_absorpt_t_max   0.870
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
C1A C -0.1433(6) 0.5464(2) 0.2300(6) 0.0191(18) Uani 1 1 d . . . . .
H1A1 H -0.0894 0.5425 0.1827 0.023 Uiso 1 1 calc R U . . .
H1A2 H -0.0929 0.5434 0.3008 0.023 Uiso 1 1 calc R U . . .
C2A C -0.2059(6) 0.4685(2) 0.2201(5) 0.0160(16) Uani 1 1 d . . . . .
C3A C -0.0878(6) 0.4532(2) 0.2552(5) 0.0172(17) Uani 1 1 d . . . . .
H3A H -0.0246 0.4752 0.2765 0.021 Uiso 1 1 calc R U . . .
C4A C -0.0545(7) 0.4062(2) 0.2615(5) 0.0139(16) Uani 1 1 d . . . . .
C5A C -0.1559(6) 0.3751(2) 0.2340(5) 0.0126(16) Uani 1 1 d . . . . .
C6A C -0.2745(6) 0.3899(2) 0.1971(5) 0.0147(16) Uani 1 1 d . . . . .
H6A H -0.3388 0.3683 0.1776 0.018 Uiso 1 1 calc R U . . .
C7A C -0.3011(6) 0.4357(2) 0.1883(5) 0.0157(17) Uani 1 1 d . . . . .
C8A C -0.1422(6) 0.6337(2) 0.2396(5) 0.0140(16) Uani 1 1 d . . . . .
C9A C -0.2000(6) 0.6761(2) 0.2256(5) 0.0170(17) Uani 1 1 d . . . . .
H9A H -0.1547 0.7033 0.2458 0.020 Uiso 1 1 calc R U . . .
C10A C -0.3251(6) 0.6777(2) 0.1816(5) 0.0157(17) Uani 1 1 d . . . . .
C11A C -0.3897(6) 0.6375(2) 0.1549(6) 0.0168(16) Uani 1 1 d . . . . .
H11A H -0.4751 0.6385 0.1239 0.020 Uiso 1 1 calc R U . . .
C12A C -0.3304(6) 0.5956(2) 0.1733(5) 0.0156(17) Uani 1 1 d . . . . .
H12A H -0.3771 0.5684 0.1571 0.019 Uiso 1 1 calc R U . . .
C13A C -0.2049(6) 0.5923(2) 0.2147(5) 0.0154(16) Uani 1 1 d . . . . .
C14A C -0.3872(7) 0.7234(2) 0.1617(6) 0.0189(17) Uani 1 1 d . . . . .
C15A C 0.2202(6) 0.3017(3) 0.5001(6) 0.0207(19) Uani 1 1 d . . . . .
H15A H 0.2383 0.2704 0.5155 0.025 Uiso 1 1 calc R U . . .
C16A C 0.2776(8) 0.3156(4) 0.6817(7) 0.043(3) Uani 1 1 d . . . . .
H16A H 0.2947 0.2827 0.6838 0.064 Uiso 1 1 calc R U . . .
H16B H 0.2132 0.3218 0.7172 0.064 Uiso 1 1 calc R U . . .
H16C H 0.3523 0.3322 0.7151 0.064 Uiso 1 1 calc R U . . .
C17A C 0.2165(8) 0.3796(3) 0.5603(8) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.2950 0.3957 0.5799 0.060 Uiso 1 1 calc R U . . .
H17B H 0.1620 0.3907 0.6015 0.060 Uiso 1 1 calc R U . . .
H17C H 0.1785 0.3851 0.4880 0.060 Uiso 1 1 calc R U . . .
C1B C 0.6201(6) 0.5133(2) 0.4068(6) 0.0177(18) Uani 1 1 d . . . . .
H1B1 H 0.5537 0.5140 0.4431 0.021 Uiso 1 1 calc R U . . .
H1B2 H 0.5826 0.5123 0.3325 0.021 Uiso 1 1 calc R U . . .
C2B C 0.6462(6) 0.4322(2) 0.4243(6) 0.0170(17) Uani 1 1 d . . . . .
C3B C 0.5223(6) 0.4256(2) 0.3901(6) 0.0182(17) Uani 1 1 d . . . . .
H3B H 0.4706 0.4517 0.3761 0.022 Uiso 1 1 calc R U . . .
C4B C 0.4675(7) 0.3818(2) 0.3747(5) 0.0181(17) Uani 1 1 d . . . . .
C5B C 0.5494(6) 0.3441(2) 0.3896(5) 0.0161(16) Uani 1 1 d . . . . .
C6B C 0.6752(6) 0.3506(2) 0.4261(6) 0.0182(18) Uani 1 1 d . . . . .
H6B H 0.7283 0.3249 0.4387 0.022 Uiso 1 1 calc R U . . .
C7B C 0.7232(6) 0.3937(3) 0.4440(5) 0.0170(17) Uani 1 1 d . . . . .
C8B C 0.6567(6) 0.5998(2) 0.4216(5) 0.0170(17) Uani 1 1 d . . . . .
C9B C 0.7315(6) 0.6371(2) 0.4505(5) 0.0171(17) Uani 1 1 d . . . . .
H9B H 0.6979 0.6670 0.4415 0.021 Uiso 1 1 calc R U . . .
C10B C 0.8544(6) 0.6311(2) 0.4924(5) 0.0128(16) Uani 1 1 d . . . . .
C11B C 0.9019(6) 0.5872(2) 0.5047(5) 0.0170(17) Uani 1 1 d . . . . .
H11B H 0.9871 0.5827 0.5330 0.020 Uiso 1 1 calc R U . . .
C12B C 0.8254(6) 0.5496(2) 0.4760(5) 0.0163(17) Uani 1 1 d . . . . .
H12B H 0.8597 0.5198 0.4858 0.020 Uiso 1 1 calc R U . . .
C13B C 0.7004(6) 0.5545(2) 0.4332(5) 0.0136(16) Uani 1 1 d . . . . .
C14B C 0.9381(6) 0.6706(2) 0.5337(5) 0.0162(17) Uani 1 1 d . . . . .
C15B C 0.3121(7) 0.3017(3) 0.0501(7) 0.028(2) Uani 1 1 d . . . . .
H15B H 0.2359 0.3022 0.0005 0.034 Uiso 1 1 calc R U . . .
C16B C 0.3900(8) 0.2548(3) -0.0681(7) 0.033(2) Uani 1 1 d . . . . .
H16D H 0.3052 0.2570 -0.1089 0.049 Uiso 1 1 calc R U . . .
H16E H 0.4124 0.2226 -0.0557 0.049 Uiso 1 1 calc R U . . .
H16F H 0.4449 0.2692 -0.1049 0.049 Uiso 1 1 calc R U . . .
C17B C 0.5177(8) 0.2754(4) 0.1028(7) 0.059(3) Uani 1 1 d . . . . .
H17D H 0.5177 0.2962 0.1596 0.088 Uiso 1 1 calc R U . . .
H17E H 0.5832 0.2841 0.0704 0.088 Uiso 1 1 calc R U . . .
H17F H 0.5314 0.2441 0.1286 0.088 Uiso 1 1 calc R U . . .
N1A N -0.1384(5) 0.32643(19) 0.2439(4) 0.0176(14) Uani 1 1 d . . . . .
N2A N -0.4272(5) 0.4477(2) 0.1414(5) 0.0193(15) Uani 1 1 d . . . . .
N3A N -0.0081(6) 0.6342(2) 0.2832(6) 0.0285(17) Uani 1 1 d . . . . .
N4A N 0.2374(5) 0.3301(2) 0.5776(5) 0.0222(16) Uani 1 1 d . . . . .
N1B N 0.5081(6) 0.2973(2) 0.3723(5) 0.0238(16) Uani 1 1 d . . . . .
N2B N 0.8561(5) 0.3961(2) 0.4851(5) 0.0205(15) Uani 1 1 d . . . . .
N3B N 0.5253(5) 0.6089(2) 0.3790(5) 0.0231(15) Uani 1 1 d . . . . .
N4B N 0.4010(5) 0.2781(2) 0.0292(5) 0.0245(16) Uani 1 1 d . . . . .
Nd1 Nd 0.18882(4) 0.33884(2) 0.24482(4) 0.01554(9) Uani 1 1 d . . . . .
O1A O -0.2386(4) 0.51296(16) 0.2098(4) 0.0210(12) Uani 1 1 d . . . . .
O2A O 0.0573(4) 0.39495(16) 0.2901(4) 0.0198(12) Uani 1 1 d . . . . .
O3A O -0.0335(4) 0.30955(16) 0.2566(4) 0.0225(13) Uani 1 1 d . . . . .
O4A O -0.2287(4) 0.30218(16) 0.2394(4) 0.0258(13) Uani 1 1 d . . . . .
O5A O -0.4935(4) 0.41878(19) 0.0900(4) 0.0328(15) Uani 1 1 d . . . . .
O6A O -0.4649(5) 0.48637(18) 0.1523(4) 0.0335(15) Uani 1 1 d . . . . .
O7A O 0.0499(5) 0.5996(2) 0.2839(6) 0.055(2) Uani 1 1 d . . . . .
O8A O 0.0386(6) 0.6692(2) 0.3177(7) 0.073(3) Uani 1 1 d . . . . .
O9A O -0.3337(4) 0.75759(16) 0.2047(4) 0.0224(13) Uani 1 1 d . . . . .
O10A O -0.4911(4) 0.72257(17) 0.0973(4) 0.0266(13) Uani 1 1 d . . . . .
H10A H -0.5312 0.7473 0.0825 0.032 Uiso 1 1 d R U . . .
O11A O 0.1832(4) 0.31170(18) 0.4107(4) 0.0283(13) Uani 1 1 d . . . . .
O1B O 0.6980(4) 0.47416(16) 0.4380(4) 0.0212(12) Uani 1 1 d . . . . .
O2B O 0.3507(4) 0.37896(18) 0.3484(4) 0.0276(14) Uani 1 1 d . . . . .
O3B O 0.3988(4) 0.28950(17) 0.3348(4) 0.0286(14) Uani 1 1 d . . . . .
O4B O 0.5832(5) 0.26650(18) 0.3944(5) 0.0387(16) Uani 1 1 d . . . . .
O5B O 0.9146(5) 0.36062(19) 0.4961(5) 0.0427(17) Uani 1 1 d . . . . .
O6B O 0.9057(4) 0.43315(18) 0.5076(4) 0.0293(14) Uani 1 1 d . . . . .
O7B O 0.4608(5) 0.57851(19) 0.3319(5) 0.0375(16) Uani 1 1 d . . . . .
O8B O 0.4865(5) 0.64658(19) 0.3921(5) 0.0412(17) Uani 1 1 d . . . . .
O9B O 0.8894(4) 0.70979(17) 0.5260(4) 0.0256(13) Uani 1 1 d . . . . .
O10B O 1.0470(4) 0.66194(18) 0.5760(4) 0.0221(11) Uani 1 1 d . . . . .
O11B O 0.3193(4) 0.32337(18) 0.1299(4) 0.0290(14) Uani 1 1 d . . . . .
O11C O 0.2088(17) 0.4112(5) 0.1495(14) 0.026(3) Uani 0.62(5) 1 d D U P A 1
C15C C 0.2331(18) 0.4217(6) 0.0680(15) 0.027(3) Uani 0.62(5) 1 d D U P A 1
N4C N 0.2164(14) 0.4644(5) 0.0336(17) 0.028(3) Uani 0.62(5) 1 d D U P A 1
C16C C 0.250(2) 0.4774(9) -0.0589(18) 0.047(5) Uani 0.62(5) 1 d D U P A 1
H16G H 0.3203 0.4984 -0.0422 0.071 Uiso 0.62(5) 1 calc R U P A 1
H16H H 0.1809 0.4924 -0.1054 0.071 Uiso 0.62(5) 1 calc R U P A 1
H16I H 0.2734 0.4501 -0.0918 0.071 Uiso 0.62(5) 1 calc R U P A 1
C17C C 0.1834(19) 0.5009(6) 0.095(2) 0.043(5) Uani 0.62(5) 1 d D U P A 1
H17G H 0.1534 0.4877 0.1507 0.065 Uiso 0.62(5) 1 calc R U P A 1
H17H H 0.1190 0.5198 0.0520 0.065 Uiso 0.62(5) 1 calc R U P A 1
H17I H 0.2557 0.5198 0.1229 0.065 Uiso 0.62(5) 1 calc R U P A 1
O11X O 0.226(3) 0.4129(10) 0.171(2) 0.027(5) Uiso 0.38(5) 1 d D U P A 2
C15X C 0.235(3) 0.4273(8) 0.087(2) 0.019(4) Uiso 0.38(5) 1 d D U P A 2
N4X N 0.231(2) 0.4712(8) 0.064(2) 0.026(4) Uiso 0.38(5) 1 d D U P A 2
C16X C 0.254(4) 0.4896(11) -0.028(3) 0.043(8) Uiso 0.38(5) 1 d D U P A 2
H16J H 0.3339 0.5049 -0.0126 0.065 Uiso 0.38(5) 1 calc R U P A 2
H16K H 0.1897 0.5115 -0.0586 0.065 Uiso 0.38(5) 1 calc R U P A 2
H16L H 0.2544 0.4647 -0.0767 0.065 Uiso 0.38(5) 1 calc R U P A 2
C17X C 0.214(3) 0.5054(9) 0.139(3) 0.041(7) Uiso 0.38(5) 1 d D U P A 2
H17J H 0.1503 0.5270 0.1059 0.062 Uiso 0.38(5) 1 calc R U P A 2
H17K H 0.2916 0.5218 0.1648 0.062 Uiso 0.38(5) 1 calc R U P A 2
H17L H 0.1903 0.4902 0.1955 0.062 Uiso 0.38(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O1A C1A C13A 106.8(5) . . ?
O1A C1A H1A1 110.4 . . ?
C13A C1A H1A1 110.4 . . ?
O1A C1A H1A2 110.4 . . ?
C13A C1A H1A2 110.4 . . ?
H1A1 C1A H1A2 108.6 . . ?
O1A C2A C3A 124.5(6) . . ?
O1A C2A C7A 117.1(6) . . ?
C3A C2A C7A 118.4(6) . . ?
C2A C3A C4A 123.7(7) . . ?
C2A C3A H3A 118.2 . . ?
C4A C3A H3A 118.2 . . ?
O2A C4A C3A 119.8(7) . . ?
O2A C4A C5A 125.4(6) . . ?
C3A C4A C5A 114.8(6) . . ?
C6A C5A C4A 122.1(6) . . ?
C6A C5A N1A 116.4(6) . . ?
C4A C5A N1A 121.5(6) . . ?
C7A C6A C5A 120.7(6) . . ?
C7A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C6A C7A C2A 120.2(6) . . ?
C6A C7A N2A 116.4(6) . . ?
C2A C7A N2A 123.4(6) . . ?
C9A C8A C13A 123.2(6) . . ?
C9A C8A N3A 116.3(6) . . ?
C13A C8A N3A 120.4(6) . . ?
C10A C9A C8A 118.7(6) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C11A C10A C9A 119.6(6) . . ?
C11A C10A C14A 121.4(6) . . ?
C9A C10A C14A 119.0(6) . . ?
C10A C11A C12A 120.5(6) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
C13A C12A C11A 121.9(7) . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C12A C13A C8A 116.0(6) . . ?
C12A C13A C1A 120.3(6) . . ?
C8A C13A C1A 123.6(6) . . ?
O9A C14A O10A 126.6(7) . . ?
O9A C14A C10A 119.1(6) . . ?
O10A C14A C10A 114.3(6) . . ?
O11A C15A N4A 126.0(8) . . ?
O11A C15A H15A 117.0 . . ?
N4A C15A H15A 117.0 . . ?
N4A C16A H16A 109.5 . . ?
N4A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N4A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N4A C17A H17A 109.5 . . ?
N4A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N4A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O1B C1B C13B 106.4(5) . . ?
O1B C1B H1B1 110.4 . . ?
C13B C1B H1B1 110.4 . . ?
O1B C1B H1B2 110.4 . . ?
C13B C1B H1B2 110.4 . . ?
H1B1 C1B H1B2 108.6 . . ?
O1B C2B C3B 122.8(6) . . ?
O1B C2B C7B 118.6(6) . . ?
C3B C2B C7B 118.6(7) . . ?
C2B C3B C4B 123.1(7) . . ?
C2B C3B H3B 118.5 . . ?
C4B C3B H3B 118.5 . . ?
O2B C4B C3B 118.6(7) . . ?
O2B C4B C5B 125.2(7) . . ?
C3B C4B C5B 116.1(6) . . ?
C6B C5B C4B 120.8(7) . . ?
C6B C5B N1B 116.4(6) . . ?
C4B C5B N1B 122.8(6) . . ?
C7B C6B C5B 120.7(7) . . ?
C7B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6B C7B C2B 120.5(6) . . ?
C6B C7B N2B 115.7(6) . . ?
C2B C7B N2B 123.8(6) . . ?
C9B C8B C13B 122.9(6) . . ?
C9B C8B N3B 116.8(7) . . ?
C13B C8B N3B 120.2(6) . . ?
C10B C9B C8B 120.0(7) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 119.2(6) . . ?
C9B C10B C14B 122.0(6) . . ?
C11B C10B C14B 118.7(6) . . ?
C10B C11B C12B 120.5(7) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C13B C12B C11B 121.8(7) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C8B 115.6(6) . . ?
C12B C13B C1B 120.4(6) . . ?
C8B C13B C1B 123.9(6) . . ?
O10B C14B O9B 125.4(6) . . ?
O10B C14B C10B 117.9(6) . . ?
O9B C14B C10B 116.6(6) . . ?
O11B C15B N4B 124.9(7) . . ?
O11B C15B H15B 117.5 . . ?
N4B C15B H15B 117.5 . . ?
N4B C16B H16D 109.5 . . ?
N4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N4B C17B H17D 109.5 . . ?
N4B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N4B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O4A N1A O3A 121.2(6) . . ?
O4A N1A C5A 118.4(6) . . ?
O3A N1A C5A 120.4(6) . . ?
O5A N2A O6A 121.6(6) . . ?
O5A N2A C7A 118.3(6) . . ?
O6A N2A C7A 120.0(6) . . ?
O8A N3A O7A 122.3(7) . . ?
O8A N3A C8A 118.1(7) . . ?
O7A N3A C8A 119.6(7) . . ?
C15A N4A C16A 122.9(7) . . ?
C15A N4A C17A 120.6(7) . . ?
C16A N4A C17A 116.5(7) . . ?
O4B N1B O3B 121.7(6) . . ?
O4B N1B C5B 119.0(6) . . ?
O3B N1B C5B 119.4(6) . . ?
O5B N2B O6B 121.8(6) . . ?
O5B N2B C7B 118.3(6) . . ?
O6B N2B C7B 119.9(6) . . ?
O8B N3B O7B 123.2(6) . . ?
O8B N3B C8B 118.0(6) . . ?
O7B N3B C8B 118.7(6) . . ?
C15B N4B C17B 119.7(7) . . ?
C15B N4B C16B 122.9(7) . . ?
C17B N4B C16B 117.3(7) . . ?
O2B Nd1 O2A 86.55(17) . . ?
O2B Nd1 O11A 78.48(18) . . ?
O2A Nd1 O11A 80.08(18) . . ?
O2B Nd1 O11B 88.46(18) . . ?
O2A Nd1 O11B 143.32(17) . . ?
O11A Nd1 O11B 134.17(18) . . ?
O2B Nd1 O9A 130.56(16) . 3_545 ?
O2A Nd1 O9A 133.72(16) . 3_545 ?
O11A Nd1 O9A 81.94(18) . 3_545 ?
O11B Nd1 O9A 73.84(17) . 3_545 ?
O2B Nd1 O10B 143.38(19) . 2_464 ?
O2A Nd1 O10B 86.74(16) . 2_464 ?
O11A Nd1 O10B 135.31(16) . 2_464 ?
O11B Nd1 O10B 76.02(17) . 2_464 ?
O9A Nd1 O10B 76.98(16) 3_545 2_464 ?
O2B Nd1 O11X 67.3(8) . . ?
O2A Nd1 O11X 71.2(8) . . ?
O11A Nd1 O11X 135.9(8) . . ?
O11B Nd1 O11X 73.4(8) . . ?
O9A Nd1 O11X 141.8(8) 3_545 . ?
O10B Nd1 O11X 76.5(8) 2_464 . ?
O2B Nd1 O11C 74.2(5) . . ?
O2A Nd1 O11C 72.0(4) . . ?
O11A Nd1 O11C 141.7(5) . . ?
O11B Nd1 O11C 71.7(5) . . ?
O9A Nd1 O11C 136.4(5) 3_545 . ?
O10B Nd1 O11C 69.5(4) 2_464 . ?
O2B Nd1 O3A 136.76(17) . . ?
O2A Nd1 O3A 63.94(15) . . ?
O11A Nd1 O3A 66.37(16) . . ?
O11B Nd1 O3A 134.15(16) . . ?
O9A Nd1 O3A 69.78(15) 3_545 . ?
O10B Nd1 O3A 69.45(16) 2_464 . ?
O11X Nd1 O3A 124.0(8) . . ?
O11C Nd1 O3A 120.0(4) . . ?
O2B Nd1 O3B 62.89(16) . . ?
O2A Nd1 O3B 139.26(16) . . ?
O11A Nd1 O3B 68.45(17) . . ?
O11B Nd1 O3B 66.51(17) . . ?
O9A Nd1 O3B 67.73(15) 3_545 . ?
O10B Nd1 O3B 133.89(16) 2_464 . ?
O11X Nd1 O3B 115.0(8) . . ?
O11C Nd1 O3B 119.2(4) . . ?
O3A Nd1 O3B 120.72(15) . . ?
C2A O1A C1A 118.0(5) . . ?
C4A O2A Nd1 137.1(5) . . ?
N1A O3A Nd1 136.5(4) . . ?
C14A O9A Nd1 154.9(5) . 3_455 ?
C14A O10A H10A 119.2 . . ?
C15A O11A Nd1 158.7(5) . . ?
C2B O1B C1B 118.1(5) . . ?
C4B O2B Nd1 143.2(5) . . ?
N1B O3B Nd1 137.6(4) . . ?
C14B O10B Nd1 140.8(5) . 2_665 ?
C15B O11B Nd1 137.1(5) . . ?
C15C O11C Nd1 137.0(13) . . ?
O11C C15C N4C 120.1(14) . . ?
C15C N4C C16C 120.3(12) . . ?
C15C N4C C17C 121.7(11) . . ?
C16C N4C C17C 117.2(12) . . ?
N4C C16C H16G 109.5 . . ?
N4C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N4C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
N4C C17C H17G 109.5 . . ?
N4C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
N4C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C15X O11X Nd1 137(2) . . ?
O11X C15X N4X 122(2) . . ?
C15X N4X C16X 123.9(17) . . ?
C15X N4X C17X 120.9(15) . . ?
C16X N4X C17X 114.9(17) . . ?
N4X C16X H16J 109.5 . . ?
N4X C16X H16K 109.5 . . ?
H16J C16X H16K 109.5 . . ?
N4X C16X H16L 109.5 . . ?
H16J C16X H16L 109.5 . . ?
H16K C16X H16L 109.5 . . ?
N4X C17X H17J 109.5 . . ?
N4X C17X H17K 109.5 . . ?
H17J C17X H17K 109.5 . . ?
N4X C17X H17L 109.5 . . ?
H17J C17X H17L 109.5 . . ?
H17K C17X H17L 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
C1A O1A 1.428(8) . ?
C1A C13A 1.503(9) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O1A 1.351(8) . ?
C2A C3A 1.372(9) . ?
C2A C7A 1.426(9) . ?
C3A C4A 1.423(9) . ?
C3A H3A 0.9500 . ?
C4A O2A 1.266(8) . ?
C4A C5A 1.435(10) . ?
C5A C6A 1.375(9) . ?
C5A N1A 1.442(9) . ?
C6A C7A 1.371(9) . ?
C6A H6A 0.9500 . ?
C7A N2A 1.448(8) . ?
C8A C9A 1.391(9) . ?
C8A C13A 1.402(9) . ?
C8A N3A 1.478(9) . ?
C9A C10A 1.388(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.385(9) . ?
C10A C14A 1.504(9) . ?
C11A C12A 1.390(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.388(9) . ?
C12A H12A 0.9500 . ?
C14A O9A 1.236(8) . ?
C14A O10A 1.275(8) . ?
C15A O11A 1.215(9) . ?
C15A N4A 1.316(9) . ?
C15A H15A 0.9500 . ?
C16A N4A 1.434(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A N4A 1.478(10) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C1B O1B 1.442(8) . ?
C1B C13B 1.496(9) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O1B 1.354(8) . ?
C2B C3B 1.370(9) . ?
C2B C7B 1.408(10) . ?
C3B C4B 1.418(10) . ?
C3B H3B 0.9500 . ?
C4B O2B 1.278(8) . ?
C4B C5B 1.420(9) . ?
C5B C6B 1.392(9) . ?
C5B N1B 1.449(9) . ?
C6B C7B 1.370(10) . ?
C6B H6B 0.9500 . ?
C7B N2B 1.463(9) . ?
C8B C9B 1.376(9) . ?
C8B C13B 1.411(10) . ?
C8B N3B 1.472(9) . ?
C9B C10B 1.370(9) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.387(9) . ?
C10B C14B 1.510(9) . ?
C11B C12B 1.393(9) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.390(9) . ?
C12B H12B 0.9500 . ?
C14B O10B 1.244(8) . ?
C14B O9B 1.266(8) . ?
C15B O11B 1.238(9) . ?
C15B N4B 1.303(10) . ?
C15B H15B 0.9500 . ?
C16B N4B 1.460(10) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B N4B 1.442(10) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
N1A O4A 1.229(7) . ?
N1A O3A 1.251(7) . ?
N2A O5A 1.225(7) . ?
N2A O6A 1.232(8) . ?
N3A O8A 1.196(8) . ?
N3A O7A 1.205(8) . ?
N1B O4B 1.222(7) . ?
N1B O3B 1.231(7) . ?
N2B O5B 1.219(7) . ?
N2B O6B 1.224(7) . ?
N3B O8B 1.216(7) . ?
N3B O7B 1.224(8) . ?
Nd1 O2B 2.325(5) . ?
Nd1 O2A 2.390(5) . ?
Nd1 O11A 2.397(5) . ?
Nd1 O11B 2.429(5) . ?
Nd1 O9A 2.441(5) 3_545 ?
Nd1 O10B 2.444(4) 2_464 ?
Nd1 O11X 2.47(3) . ?
Nd1 O11C 2.521(14) . ?
Nd1 O3A 2.685(5) . ?
Nd1 O3B 2.781(5) . ?
O9A Nd1 2.441(5) 3_455 ?
O10A H10A 0.8500 . ?
O10B Nd1 2.444(4) 2_665 ?
O11C C15C 1.238(14) . ?
C15C N4C 1.331(14) . ?
N4C C16C 1.448(14) . ?
N4C C17C 1.456(15) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
O11X C15X 1.237(19) . ?
C15X N4X 1.319(19) . ?
N4X C16X 1.449(18) . ?
N4X C17X 1.463(18) . ?
C16X H16J 0.9800 . ?
C16X H16K 0.9800 . ?
C16X H16L 0.9800 . ?
C17X H17J 0.9800 . ?
C17X H17K 0.9800 . ?
C17X H17L 0.9800 . ?
