#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:15:44 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1208 $
#$URL: svn://localhost/testcod/cif/7/70/00/7700033.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_7700033
loop_
_publ_author_name
'Butchard, James R.'
'Curnow, Owen J.'
'Garrett, David J.'
'Maclagan, Robert G. A. R.'
'Libowitzky, Eugen'
'Piccoli, Paula M. B.'
'Schultz, Arthur J.'
_publ_section_title
;
 Structural, theoretical and spectroscopic studies of the dichloride
 hexahydrate cube [Cl2(H2O)6]2−
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              11765
_journal_paper_doi               10.1039/c2dt31212c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C21 H48 Cl N3 O3'
_chemical_formula_sum            'C21 H48 Cl N3 O3'
_chemical_formula_weight         426.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.683(3)
_cell_angle_beta                 81.063(3)
_cell_angle_gamma                88.233(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9248(6)
_cell_length_b                   10.1879(6)
_cell_length_c                   13.1210(7)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.40
_cell_volume                     1299.84(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34404
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         10109
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.1590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                8512
_reflns_number_total             10109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31212c.txt
_cod_data_source_block           jrba_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700033
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.10029(2) 0.66146(2) 0.663915(16) 0.02701(5) Uani 1 1 d . . .
N2 N 0.31030(6) 0.70806(5) 0.08450(4) 0.01369(10) Uani 1 1 d . . .
N1 N 0.47802(6) 0.77381(6) 0.30478(4) 0.01365(10) Uani 1 1 d . . .
C3 C 0.27791(6) 0.89569(6) 0.21377(5) 0.01213(10) Uani 1 1 d . . .
C1 C 0.38437(6) 0.80877(6) 0.24472(5) 0.01215(10) Uani 1 1 d . . .
C11 C 0.48494(7) 0.83662(7) 0.39997(5) 0.01553(11) Uani 1 1 d . . .
H11 H 0.4074 0.9014 0.4080 0.019 Uiso 1 1 calc R . .
C22 C 0.28132(7) 0.78270(7) -0.01549(5) 0.01480(11) Uani 1 1 d . . .
H22 H 0.1854 0.8174 -0.0055 0.018 Uiso 1 1 calc R . .
N3 N 0.19611(6) 1.00071(5) 0.21980(4) 0.01340(10) Uani 1 1 d . . .
C31 C 0.08627(6) 1.01361(6) 0.15310(5) 0.01471(11) Uani 1 1 d . . .
H31 H 0.0995 0.9396 0.1091 0.018 Uiso 1 1 calc R . .
C23 C 0.37906(8) 0.89971(8) -0.04553(6) 0.02160(13) Uani 1 1 d . . .
H23A H 0.3599 0.9619 0.0062 0.032 Uiso 1 1 calc R . .
H23B H 0.3664 0.9447 -0.1140 0.032 Uiso 1 1 calc R . .
H23C H 0.4734 0.8673 -0.0479 0.032 Uiso 1 1 calc R . .
C14 C 0.58010(7) 0.66807(7) 0.27772(5) 0.01523(11) Uani 1 1 d . . .
H14 H 0.6456 0.6622 0.3289 0.018 Uiso 1 1 calc R . .
C36 C 0.34555(7) 1.15715(7) 0.28047(6) 0.01828(12) Uani 1 1 d . . .
H36A H 0.4091 1.0870 0.3014 0.027 Uiso 1 1 calc R . .
H36B H 0.3449 1.2282 0.3244 0.027 Uiso 1 1 calc R . .
H36C H 0.3745 1.1926 0.2076 0.027 Uiso 1 1 calc R . .
C34 C 0.20193(7) 1.10042(6) 0.29304(5) 0.01418(11) Uani 1 1 d . . .
H34 H 0.1406 1.1755 0.2723 0.017 Uiso 1 1 calc R . .
C21 C 0.22570(8) 0.58824(7) 0.13133(6) 0.01847(12) Uani 1 1 d . . .
H21 H 0.2366 0.5734 0.2064 0.022 Uiso 1 1 calc R . .
C2 C 0.32083(6) 0.78822(6) 0.16127(5) 0.01248(10) Uani 1 1 d . . .
C33 C -0.05566(7) 0.99810(8) 0.21846(6) 0.02173(14) Uani 1 1 d . . .
H33A H -0.0597 0.9139 0.2641 0.033 Uiso 1 1 calc R . .
H33B H -0.1246 0.9993 0.1724 0.033 Uiso 1 1 calc R . .
H33C H -0.0735 1.0712 0.2607 0.033 Uiso 1 1 calc R . .
C35 C 0.14494(7) 1.04567(8) 0.40505(5) 0.01966(13) Uani 1 1 d . . .
H35A H 0.0490 1.0223 0.4091 0.029 Uiso 1 1 calc R . .
H35B H 0.1520 1.1130 0.4510 0.029 Uiso 1 1 calc R . .
H35C H 0.1973 0.9667 0.4267 0.029 Uiso 1 1 calc R . .
C13 C 0.61802(7) 0.91371(8) 0.38865(6) 0.02133(13) Uani 1 1 d . . .
H13A H 0.6958 0.8522 0.3821 0.032 Uiso 1 1 calc R . .
H13B H 0.6182 0.9591 0.4502 0.032 Uiso 1 1 calc R . .
H13C H 0.6250 0.9791 0.3265 0.032 Uiso 1 1 calc R . .
C24 C 0.29873(9) 0.69450(8) -0.10299(6) 0.02349(14) Uani 1 1 d . . .
H24A H 0.3892 0.6523 -0.1081 0.035 Uiso 1 1 calc R . .
H24B H 0.2897 0.7485 -0.1690 0.035 Uiso 1 1 calc R . .
H24C H 0.2285 0.6263 -0.0879 0.035 Uiso 1 1 calc R . .
C32 C 0.09860(8) 1.14349(8) 0.07918(6) 0.02169(14) Uani 1 1 d . . .
H32A H 0.0667 1.2173 0.1182 0.033 Uiso 1 1 calc R . .
H32B H 0.0428 1.1390 0.0243 0.033 Uiso 1 1 calc R . .
H32C H 0.1942 1.1571 0.0478 0.033 Uiso 1 1 calc R . .
C12 C 0.46759(8) 0.73368(8) 0.49671(5) 0.02310(14) Uani 1 1 d . . .
H12A H 0.3849 0.6826 0.4988 0.035 Uiso 1 1 calc R . .
H12B H 0.4598 0.7786 0.5591 0.035 Uiso 1 1 calc R . .
H12C H 0.5470 0.6739 0.4941 0.035 Uiso 1 1 calc R . .
C15 C 0.66215(8) 0.70584(8) 0.16982(6) 0.02519(15) Uani 1 1 d . . .
H15A H 0.6019 0.7078 0.1171 0.038 Uiso 1 1 calc R . .
H15B H 0.7353 0.6404 0.1568 0.038 Uiso 1 1 calc R . .
H15C H 0.7019 0.7935 0.1664 0.038 Uiso 1 1 calc R . .
C16 C 0.51455(8) 0.53232(7) 0.28771(7) 0.02536(15) Uani 1 1 d . . .
H16A H 0.4546 0.5162 0.3547 0.038 Uiso 1 1 calc R . .
H16B H 0.5860 0.4638 0.2836 0.038 Uiso 1 1 calc R . .
H16C H 0.4610 0.5299 0.2312 0.038 Uiso 1 1 calc R . .
O1 O 0.13973(8) 0.69379(7) 0.41122(5) 0.03285(14) Uani 1 1 d D . .
O2 O 0.13213(8) 0.35805(7) 0.61282(6) 0.03508(16) Uani 1 1 d D . .
C26 C 0.27833(11) 0.46158(8) 0.08612(7) 0.03065(18) Uani 1 1 d . . .
H26A H 0.2453 0.4587 0.0198 0.046 Uiso 1 1 calc R . .
H26B H 0.2451 0.3843 0.1349 0.046 Uiso 1 1 calc R . .
H26C H 0.3783 0.4607 0.0747 0.046 Uiso 1 1 calc R . .
C25 C 0.07230(8) 0.61009(8) 0.12921(7) 0.02575(15) Uani 1 1 d . . .
H25A H 0.0416 0.6893 0.1618 0.039 Uiso 1 1 calc R . .
H25B H 0.0222 0.5331 0.1674 0.039 Uiso 1 1 calc R . .
H25C H 0.0552 0.6218 0.0570 0.039 Uiso 1 1 calc R . .
O3 O 0.18276(7) 0.42055(8) 0.39441(6) 0.03488(15) Uani 1 1 d D . .
H3B H 0.1100(11) 0.3973(15) 0.3776(12) 0.052 Uiso 1 1 d D . .
H1B H 0.1304(16) 0.6926(15) 0.4759(7) 0.052 Uiso 1 1 d D . .
H2A H 0.1260(16) 0.4350(10) 0.6309(12) 0.052 Uiso 1 1 d D . .
H3A H 0.178(3) 0.406(3) 0.4582(8) 0.052 Uiso 0.50 1 d PD . .
H2B H 0.0528(15) 0.341(3) 0.606(2) 0.052 Uiso 0.50 1 d PD . .
H1A H 0.150(3) 0.6133(12) 0.404(2) 0.052 Uiso 0.50 1 d PD . .
H1C H 0.0622(16) 0.683(3) 0.397(2) 0.052 Uiso 0.50 1 d PD . .
H3C H 0.177(3) 0.4994(13) 0.405(2) 0.052 Uiso 0.50 1 d PD . .
H2C H 0.145(3) 0.369(3) 0.5480(8) 0.052 Uiso 0.50 1 d PD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.02816(10) 0.02742(10) 0.02764(9) -0.00976(7) -0.00585(7) -0.00037(7)
N2 0.0170(2) 0.0132(2) 0.0126(2) -0.00440(17) -0.00568(18) 0.00060(18)
N1 0.0143(2) 0.0156(2) 0.0129(2) -0.00518(18) -0.00581(18) 0.00415(18)
C3 0.0123(2) 0.0131(2) 0.0116(2) -0.00252(19) -0.00314(19) 0.00104(19)
C1 0.0123(2) 0.0129(2) 0.0120(2) -0.00314(19) -0.00333(19) 0.00112(19)
C11 0.0158(3) 0.0198(3) 0.0130(2) -0.0069(2) -0.0055(2) 0.0040(2)
C22 0.0162(3) 0.0173(3) 0.0119(2) -0.0034(2) -0.0043(2) 0.0009(2)
N3 0.0134(2) 0.0141(2) 0.0142(2) -0.00488(18) -0.00482(18) 0.00347(18)
C31 0.0132(2) 0.0155(3) 0.0170(3) -0.0038(2) -0.0062(2) 0.0023(2)
C23 0.0243(3) 0.0241(3) 0.0159(3) -0.0012(2) -0.0014(2) -0.0055(3)
C14 0.0148(3) 0.0159(3) 0.0164(3) -0.0053(2) -0.0051(2) 0.0048(2)
C36 0.0177(3) 0.0163(3) 0.0219(3) -0.0051(2) -0.0044(2) -0.0004(2)
C34 0.0153(3) 0.0146(3) 0.0139(2) -0.0055(2) -0.0032(2) 0.0025(2)
C21 0.0247(3) 0.0128(3) 0.0195(3) -0.0013(2) -0.0083(2) -0.0021(2)
C2 0.0130(2) 0.0132(2) 0.0123(2) -0.00323(19) -0.00426(19) 0.00142(19)
C33 0.0137(3) 0.0236(3) 0.0282(3) -0.0033(3) -0.0038(2) -0.0013(2)
C35 0.0195(3) 0.0254(3) 0.0140(3) -0.0051(2) -0.0004(2) 0.0018(2)
C13 0.0184(3) 0.0231(3) 0.0259(3) -0.0103(3) -0.0085(3) 0.0012(2)
C24 0.0303(4) 0.0270(4) 0.0162(3) -0.0095(3) -0.0081(3) 0.0032(3)
C32 0.0211(3) 0.0231(3) 0.0210(3) 0.0030(2) -0.0085(2) 0.0001(3)
C12 0.0242(3) 0.0319(4) 0.0136(3) -0.0017(3) -0.0055(2) 0.0028(3)
C15 0.0232(3) 0.0275(4) 0.0227(3) -0.0049(3) 0.0034(3) 0.0059(3)
C16 0.0246(3) 0.0152(3) 0.0369(4) -0.0040(3) -0.0067(3) 0.0029(3)
O1 0.0381(4) 0.0311(3) 0.0279(3) -0.0024(3) 0.0005(3) -0.0097(3)
O2 0.0364(3) 0.0317(3) 0.0429(4) -0.0125(3) -0.0204(3) 0.0144(3)
C26 0.0460(5) 0.0146(3) 0.0362(4) -0.0082(3) -0.0182(4) 0.0043(3)
C25 0.0225(3) 0.0240(3) 0.0305(4) 0.0009(3) -0.0055(3) -0.0072(3)
O3 0.0231(3) 0.0388(4) 0.0443(4) -0.0170(3) -0.0006(3) 0.0006(3)
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'
Cl Cl 0.1484 0.1585 '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'
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
C2 N2 C22 113.83(5) . . ?
C2 N2 C21 109.57(5) . . ?
C22 N2 C21 118.99(5) . . ?
C1 N1 C11 121.78(5) . . ?
C1 N1 C14 119.90(5) . . ?
C11 N1 C14 118.33(5) . . ?
N3 C3 C2 146.97(6) . . ?
N3 C3 C1 154.12(6) . . ?
C2 C3 C1 58.87(4) . . ?
N1 C1 C2 149.58(6) . . ?
N1 C1 C3 151.37(6) . . ?
C2 C1 C3 59.00(4) . . ?
N1 C11 C12 110.96(6) . . ?
N1 C11 C13 110.62(6) . . ?
C12 C11 C13 111.86(6) . . ?
N1 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
N2 C22 C24 111.54(6) . . ?
N2 C22 C23 108.83(5) . . ?
C24 C22 C23 109.51(6) . . ?
N2 C22 H22 109.0 . . ?
C24 C22 H22 109.0 . . ?
C23 C22 H22 109.0 . . ?
C3 N3 C34 124.22(5) . . ?
C3 N3 C31 116.91(5) . . ?
C34 N3 C31 118.75(5) . . ?
N3 C31 C33 111.59(5) . . ?
N3 C31 C32 111.23(5) . . ?
C33 C31 C32 111.95(6) . . ?
N3 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C14 C16 112.23(6) . . ?
N1 C14 C15 110.69(6) . . ?
C16 C14 C15 111.97(6) . . ?
N1 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C34 C35 111.70(5) . . ?
N3 C34 C36 110.95(5) . . ?
C35 C34 C36 113.79(5) . . ?
N3 C34 H34 106.6 . . ?
C35 C34 H34 106.6 . . ?
C36 C34 H34 106.6 . . ?
N2 C21 C26 112.99(7) . . ?
N2 C21 C25 113.38(6) . . ?
C26 C21 C25 111.86(6) . . ?
N2 C21 H21 106.0 . . ?
C26 C21 H21 106.0 . . ?
C25 C21 H21 106.0 . . ?
C1 C2 C3 62.13(4) . . ?
C1 C2 N2 146.69(6) . . ?
C3 C2 N2 151.11(6) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H1C O1 H1B 106(2) . . ?
H1C O1 H1A 83(3) . . ?
H1B O1 H1A 102(2) . . ?
H1C O1 H1B 106(2) . . ?
H1A O1 H1B 102(2) . . ?
H1C O1 H1A 83(3) . . ?
H1B O1 H1A 102(2) . . ?
H1B O1 H1A 102(2) . . ?
H1B O1 H1C 106(2) . . ?
H1A O1 H1C 83(3) . . ?
H1B O1 H1C 106(2) . . ?
H1A O1 H1C 83(3) . . ?
H2C O2 H2B 84(3) . . ?
H2C O2 H2A 105(2) . . ?
H2B O2 H2A 104(2) . . ?
H2C O2 H2A 105(2) . . ?
H2B O2 H2A 104(2) . . ?
H2C O2 H2B 84(3) . . ?
H2A O2 H2B 104(2) . . ?
H2A O2 H2B 104(2) . . ?
H2B O2 H2C 84(3) . . ?
H2A O2 H2C 105(2) . . ?
H2A O2 H2C 105(2) . . ?
H2B O2 H2C 84(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
H3A O3 H3C 84(3) . . ?
H3A O3 H3B 109(2) . . ?
H3C O3 H3B 110(2) . . ?
H3A O3 H3B 109(2) . . ?
H3C O3 H3B 110(2) . . ?
H3C O3 H3A 84(3) . . ?
H3B O3 H3A 109(2) . . ?
H3B O3 H3A 109(2) . . ?
H3A O3 H3C 84(3) . . ?
H3B O3 H3C 110(2) . . ?
H3B O3 H3C 110(2) . . ?
H3A O3 H3C 84(3) . . ?
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
N2 C2 1.3928(8) . ?
N2 C22 1.4940(8) . ?
N2 C21 1.5115(9) . ?
N1 C1 1.3219(7) . ?
N1 C11 1.4856(8) . ?
N1 C14 1.4938(8) . ?
C3 N3 1.3260(8) . ?
C3 C2 1.3881(8) . ?
C3 C1 1.4316(9) . ?
C1 C2 1.3861(8) . ?
C11 C12 1.5312(10) . ?
C11 C13 1.5352(10) . ?
C11 H11 1.0000 . ?
C22 C24 1.5320(9) . ?
C22 C23 1.5330(10) . ?
C22 H22 1.0000 . ?
N3 C34 1.4928(8) . ?
N3 C31 1.4932(8) . ?
C31 C33 1.5325(10) . ?
C31 C32 1.5338(10) . ?
C31 H31 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 C16 1.5284(10) . ?
C14 C15 1.5291(10) . ?
C14 H14 1.0000 . ?
C36 C34 1.5318(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 C35 1.5308(10) . ?
C34 H34 1.0000 . ?
C21 C26 1.5320(11) . ?
C21 C25 1.5358(11) . ?
C21 H21 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 H1C 0.832(10) . ?
O1 H1B 0.837(9) . ?
O1 H1A 0.838(10) . ?
O1 H1B 0.837(9) . ?
O1 H1A 0.838(10) . ?
O1 H1C 0.832(10) . ?
O2 H2C 0.834(10) . ?
O2 H2B 0.832(10) . ?
O2 H2A 0.845(9) . ?
O2 H2A 0.845(9) . ?
O2 H2B 0.832(10) . ?
O2 H2C 0.834(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O3 H3A 0.826(10) . ?
O3 H3C 0.830(10) . ?
O3 H3B 0.837(9) . ?
O3 H3B 0.837(9) . ?
O3 H3A 0.826(10) . ?
O3 H3C 0.830(10) . ?