#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/07/7220768.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_7220768
loop_
_publ_author_name
'chen, lizhuang'
'Cao, Xing-Xing'
'Huang, Deng-Deng'
'Pan, Qi-Jian'
_publ_section_title
;
 Temperature-induced reversible structural phase transition of
 1,4-dimethyl-1,4-diazabicyclo[2.2.2]octane bis(perchlorate)
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07526B
_journal_year                    2015
_chemical_formula_sum            'C8 H18 Cl2 N2 O8'
_chemical_formula_weight         341.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-20 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.5417(14)
_cell_length_b                   13.3677(12)
_cell_length_c                   20.7728(19)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.36
_cell_volume                     4315.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32689
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+11.6493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                3016
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07526b2.cif
_cod_data_source_block           w1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'Pnma '
_cod_database_code               7220768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.23163(9) 0.53421(13) 0.48008(9) 0.0819(5) Uani 1 1 d DU . .
Cl2 Cl 0.48709(9) 0.46638(10) 0.67244(6) 0.0639(4) Uani 1 1 d . . .
Cl3 Cl 0.05490(11) 0.2500 0.61051(9) 0.0616(5) Uani 1 2 d SU . .
Cl4 Cl 0.76080(11) 0.2500 0.23581(9) 0.0614(5) Uani 1 2 d SU . .
N1 N 0.3961(3) 0.2500 0.4911(2) 0.0534(13) Uani 1 2 d S . .
N2 N 0.5448(3) 0.2500 0.4403(2) 0.0472(12) Uani 1 2 d S . .
N3 N 0.2603(3) 0.3439(3) 0.7768(3) 0.0706(13) Uani 1 1 d . . .
N4 N 0.9922(3) 0.1555(3) 0.38352(18) 0.0576(10) Uani 1 1 d . . .
O1 O 0.1498(8) 0.5090(11) 0.4960(7) 0.164(5) Uani 0.658(11) 1 d PU A 1
O2 O 0.2430(5) 0.4609(6) 0.4297(4) 0.114(3) Uani 0.658(11) 1 d PU A 1
O3 O 0.2353(8) 0.6353(9) 0.4717(6) 0.143(4) Uani 0.658(11) 1 d PU A 1
O4 O 0.2767(9) 0.5150(9) 0.5328(6) 0.141(4) Uani 0.658(11) 1 d PU A 1
O1' O 0.1435(10) 0.5605(14) 0.4694(8) 0.101(5) Uani 0.342(11) 1 d PU A 2
O2' O 0.3146(15) 0.5034(18) 0.4761(12) 0.163(9) Uani 0.342(11) 1 d PU A 2
O3' O 0.2751(10) 0.6221(12) 0.4486(7) 0.086(4) Uani 0.342(11) 1 d PU A 2
O4' O 0.2282(15) 0.5162(17) 0.5502(8) 0.135(8) Uani 0.342(11) 1 d PDU A 2
O5 O 0.4066(6) 0.5031(10) 0.6485(6) 0.105(4) Uani 0.512(17) 1 d PU B 1
O6 O 0.4777(8) 0.3612(8) 0.6814(6) 0.090(3) Uani 0.512(17) 1 d PU B 1
O7 O 0.5343(9) 0.4722(11) 0.6138(6) 0.081(4) Uani 0.512(17) 1 d PU B 1
O8 O 0.5445(11) 0.5050(12) 0.7200(7) 0.140(5) Uani 0.512(17) 1 d PU B 1
O5' O 0.4302(8) 0.5497(9) 0.6843(7) 0.102(4) Uani 0.488(17) 1 d PU B 2
O6' O 0.4473(13) 0.3735(16) 0.6635(9) 0.151(7) Uani 0.488(17) 1 d PU B 2
O7' O 0.5526(10) 0.4906(12) 0.6293(8) 0.090(4) Uani 0.488(17) 1 d PU B 2
O8' O 0.5093(11) 0.4596(13) 0.7342(7) 0.135(5) Uani 0.488(17) 1 d PU B 2
O9 O 0.0260(17) 0.1607(19) 0.6036(13) 0.119(5) Uani 0.25 1 d PU C 1
O10 O -0.0097(14) 0.1838(15) 0.5721(10) 0.082(5) Uani 0.25 1 d PU . 1
O11 O 0.0480(10) 0.1826(11) 0.6668(8) 0.062(3) Uani 0.25 1 d PU . 1
O12 O 0.1173(12) 0.1854(13) 0.5831(9) 0.085(5) Uani 0.25 1 d PU . 1
O9' O 0.0864(15) 0.1576(16) 0.6412(11) 0.104(5) Uani 0.25 1 d PU C 2
O10' O -0.0231(10) 0.2249(13) 0.5819(8) 0.073(5) Uani 0.25 1 d PU . 2
O11' O 0.0467(10) 0.2500 0.6752(7) 0.104(4) Uani 0.50 2 d SPU . 2
O12' O 0.1283(8) 0.2500 0.5750(7) 0.084(4) Uani 0.50 2 d SPU C 2
O13 O 0.6926(19) 0.2015(19) 0.2645(12) 0.102(7) Uani 0.25 1 d PU . 1
O14 O 0.8388(5) 0.2049(7) 0.2233(4) 0.099(3) Uani 0.50 1 d PU . 1
O15 O 0.7328(6) 0.3095(7) 0.1814(5) 0.101(3) Uani 0.50 1 d PU . 1
O13' O 0.698(2) 0.177(2) 0.2414(14) 0.112(9) Uani 0.25 1 d PU . 2
O16 O 0.7714(8) 0.1803(8) 0.2890(5) 0.118(3) Uani 0.50 1 d PU . 2
C1 C 0.3071(5) 0.2500 0.5217(5) 0.094(3) Uani 1 2 d S . .
H1A H 0.2820 0.1846 0.5178 0.142 Uiso 0.50 1 d PR . .
H1B H 0.2713 0.2980 0.5001 0.142 Uiso 0.50 1 d PR . .
H1C H 0.3117 0.2674 0.5664 0.142 Uiso 0.50 1 d PR . .
C2 C 0.3881(5) 0.2500 0.4217(4) 0.084(3) Uani 1 2 d S . .
H2A H 0.3562 0.3087 0.4082 0.101 Uiso 0.50 1 calc PR . .
H2B H 0.3562 0.1913 0.4082 0.101 Uiso 0.50 1 calc PR . .
C3 C 0.4490(7) 0.3167(9) 0.5244(5) 0.058(3) Uani 0.50 1 d PU . 1
H3A H 0.4660 0.2880 0.5654 0.070 Uiso 0.50 1 d PR . 1
H3B H 0.4178 0.3782 0.5327 0.070 Uiso 0.50 1 d PR . 1
C3' C 0.4397(7) 0.3595(7) 0.4950(5) 0.056(2) Uani 0.50 1 d PU . 2
H3'1 H 0.4154 0.4035 0.4626 0.067 Uiso 0.50 1 d PR . 2
H3'2 H 0.4314 0.3893 0.5371 0.067 Uiso 0.50 1 d PR . 2
C4 C 0.4750(5) 0.2500 0.3895(3) 0.0552(16) Uani 1 2 d S . .
H4A H 0.4807 0.3088 0.3625 0.066 Uiso 0.50 1 d PR . .
H4B H 0.4807 0.1912 0.3625 0.066 Uiso 0.50 1 d PR . .
C5 C 0.5330(3) 0.3410(4) 0.4813(3) 0.0621(13) Uani 1 1 d . . .
H5A H 0.5238 0.3998 0.4550 0.074 Uiso 0.50 1 calc PR . 1
H5B H 0.5830 0.3520 0.5085 0.074 Uiso 0.50 1 calc PR . 1
H5C H 0.5572 0.3986 0.4595 0.074 Uiso 0.50 1 calc PR . 2
H5D H 0.5637 0.3321 0.5216 0.074 Uiso 0.50 1 calc PR . 2
C6 C 0.6325(5) 0.2500 0.4098(4) 0.080(2) Uani 1 2 d S . .
H6A H 0.6401 0.3099 0.3850 0.120 Uiso 0.50 1 d PR . .
H6B H 0.6384 0.1928 0.3822 0.120 Uiso 0.50 1 d PR . .
H6C H 0.6752 0.2500 0.4431 0.120 Uiso 1 2 d SR . .
C7 C 0.2601(4) 0.3043(5) 0.7100(3) 0.094(2) Uani 1 1 d . . .
H7A H 0.2096 0.3285 0.6875 0.112 Uiso 1 1 calc R . .
H7B H 0.3106 0.3285 0.6873 0.112 Uiso 1 1 calc R . .
C8 C 0.1821(3) 0.3047(4) 0.8100(4) 0.097(2) Uani 1 1 d . . .
H8A H 0.1809 0.3290 0.8540 0.116 Uiso 1 1 calc R . .
H8B H 0.1310 0.3290 0.7883 0.116 Uiso 1 1 calc R . .
C9 C 0.3390(3) 0.3070(4) 0.8104(3) 0.0664(14) Uani 1 1 d . . .
H9A H 0.3398 0.3316 0.8544 0.080 Uiso 1 1 calc R . .
H9B H 0.3900 0.3316 0.7887 0.080 Uiso 1 1 calc R . .
C10 C 0.2595(5) 0.4574(5) 0.7763(5) 0.135(4) Uani 1 1 d . . .
H10A H 0.2096 0.4807 0.7536 0.203 Uiso 1 1 calc R . .
H10B H 0.3104 0.4816 0.7552 0.203 Uiso 1 1 calc R . .
H10C H 0.2581 0.4818 0.8197 0.203 Uiso 1 1 calc R . .
C11 C 1.0034(6) 0.1952(7) 0.3159(4) 0.056(2) Uani 0.708(17) 1 d PU . 1
H11A H 1.0572 0.1710 0.2982 0.067 Uiso 0.708(17) 1 calc PR . 1
H11B H 0.9570 0.1710 0.2889 0.067 Uiso 0.708(17) 1 calc PR . 1
C12 C 0.9128(6) 0.1963(7) 0.4107(6) 0.079(3) Uani 0.708(17) 1 d PU . 1
H12A H 0.8642 0.1724 0.3858 0.095 Uiso 0.708(17) 1 calc PR . 1
H12B H 0.9062 0.1724 0.4545 0.095 Uiso 0.708(17) 1 calc PR . 1
C13 C 1.0699(7) 0.1967(6) 0.4213(5) 0.074(3) Uani 0.708(17) 1 d PU . 1
H13A H 1.0677 0.1726 0.4653 0.088 Uiso 0.708(17) 1 calc PR . 1
H13B H 1.1228 0.1726 0.4020 0.088 Uiso 0.708(17) 1 calc PR . 1
C12' C 0.8985(16) 0.189(2) 0.3727(16) 0.085(8) Uani 0.292(17) 1 d PU . 2
H12C H 0.8619 0.1635 0.4068 0.102 Uiso 0.292(17) 1 calc PR . 2
H12D H 0.8774 0.1635 0.3319 0.102 Uiso 0.292(17) 1 calc PR . 2
C13' C 1.0171(19) 0.1891(16) 0.4470(11) 0.075(7) Uani 0.292(17) 1 d PU . 2
H13C H 1.0740 0.1642 0.4575 0.090 Uiso 0.292(17) 1 calc PR . 2
H13D H 0.9769 0.1642 0.4789 0.090 Uiso 0.292(17) 1 calc PR . 2
C11' C 1.039(2) 0.190(2) 0.3323(15) 0.088(9) Uani 0.292(17) 1 d PU . 2
H11C H 1.0144 0.1658 0.2924 0.106 Uiso 0.292(17) 1 calc PR . 2
H11D H 1.0978 0.1658 0.3352 0.106 Uiso 0.292(17) 1 calc PR . 2
C14 C 0.9913(5) 0.0431(4) 0.3836(4) 0.103(2) Uani 1 1 d . . .
H14A H 0.9815 0.0193 0.4265 0.154 Uiso 1 1 calc R . .
H14B H 1.0456 0.0185 0.3683 0.154 Uiso 1 1 calc R . .
H14C H 0.9461 0.0196 0.3559 0.154 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_3
O4 Cl1 O1 104.2(8) . .
O4 Cl1 O2' 59.3(10) . .
O1 Cl1 O2' 146.2(13) . .
O4 Cl1 O3 105.9(7) . .
O1 Cl1 O3 108.5(7) . .
O2' Cl1 O3 104.6(12) . .
O4 Cl1 O1' 133.0(9) . .
O1 Cl1 O1' 37.0(7) . .
O2' Cl1 O1' 167.1(12) . .
O3 Cl1 O1' 77.1(8) . .
O4 Cl1 O2 113.8(7) . .
O1 Cl1 O2 97.1(6) . .
O2' Cl1 O2 68.5(10) . .
O3 Cl1 O2 125.1(7) . .
O1' Cl1 O2 99.8(7) . .
O4 Cl1 O4' 34.2(8) . .
O1 Cl1 O4' 71.6(10) . .
O2' Cl1 O4' 92.6(13) . .
O3 Cl1 O4' 106.8(11) . .
O1' Cl1 O4' 99.1(11) . .
O2 Cl1 O4' 127.5(10) . .
O4 Cl1 O3' 105.8(8) . .
O1 Cl1 O3' 136.1(8) . .
O2' Cl1 O3' 77.5(12) . .
O3 Cl1 O3' 32.0(6) . .
O1' Cl1 O3' 99.8(9) . .
O2 Cl1 O3' 99.2(7) . .
O4' Cl1 O3' 124.9(11) . .
O8' Cl2 O7' 116.5(9) . .
O8' Cl2 O6' 100.5(10) . .
O7' Cl2 O6' 116.3(11) . .
O8' Cl2 O7 134.0(8) . .
O7' Cl2 O7 20.2(9) . .
O6' Cl2 O7 99.4(9) . .
O8' Cl2 O6 80.4(9) . .
O7' Cl2 O6 112.8(8) . .
O6' Cl2 O6 25.5(9) . .
O7 Cl2 O6 102.6(8) . .
O8' Cl2 O8 36.5(7) . .
O7' Cl2 O8 84.6(9) . .
O6' Cl2 O8 133.5(10) . .
O7 Cl2 O8 104.5(8) . .
O6 Cl2 O8 109.3(8) . .
O8' Cl2 O5 125.8(9) . .
O7' Cl2 O5 109.5(8) . .
O6' Cl2 O5 82.6(9) . .
O7 Cl2 O5 97.7(8) . .
O6 Cl2 O5 107.1(7) . .
O8 Cl2 O5 131.5(9) . .
O8' Cl2 O5' 92.7(8) . .
O7' Cl2 O5' 112.2(8) . .
O6' Cl2 O5' 115.9(9) . .
O7 Cl2 O5' 114.8(7) . .
O6 Cl2 O5' 132.5(7) . .
O8 Cl2 O5' 89.1(9) . .
O5 Cl2 O5' 42.3(5) . .
O9 Cl3 O9 137(3) . 8_565
O9 Cl3 O11' 94.5(12) . .
O9 Cl3 O11' 94.5(12) 8_565 .
O9 Cl3 O12' 103.5(11) . .
O9 Cl3 O12' 103.5(11) 8_565 .
O11' Cl3 O12' 128.3(9) . .
O9 Cl3 O10' 82.7(15) . 8_565
O9 Cl3 O10' 54.8(14) 8_565 8_565
O11' Cl3 O10' 110.1(10) . 8_565
O12' Cl3 O10' 120.0(9) . 8_565
O9 Cl3 O10' 54.8(14) . .
O9 Cl3 O10' 82.7(15) 8_565 .
O11' Cl3 O10' 110.1(10) . .
O12' Cl3 O10' 120.0(9) . .
O10' Cl3 O10' 27.9(14) 8_565 .
O9 Cl3 O12 68.1(13) . .
O9 Cl3 O12 139.5(14) 8_565 .
O11' Cl3 O12 117.7(9) . .
O12' Cl3 O12 37.6(8) . .
O10' Cl3 O12 124.8(11) 8_565 .
O10' Cl3 O12 106.1(11) . .
O9 Cl3 O12 139.5(14) . 8_565
O9 Cl3 O12 68.1(13) 8_565 8_565
O11' Cl3 O12 117.7(9) . 8_565
O12' Cl3 O12 37.6(8) . 8_565
O10' Cl3 O12 106.1(11) 8_565 8_565
O10' Cl3 O12 124.8(11) . 8_565
O12 Cl3 O12 75.0(16) . 8_565
O9 Cl3 O9' 160.8(16) . 8_565
O9 Cl3 O9' 52.0(13) 8_565 8_565
O11' Cl3 O9' 66.5(10) . 8_565
O12' Cl3 O9' 87.5(10) . 8_565
O10' Cl3 O9' 105.8(11) 8_565 8_565
O10' Cl3 O9' 132.6(11) . 8_565
O12 Cl3 O9' 117.2(12) . 8_565
O12 Cl3 O9' 55.7(11) 8_565 8_565
O9 Cl3 O9' 52.0(13) . .
O9 Cl3 O9' 160.8(16) 8_565 .
O11' Cl3 O9' 66.5(10) . .
O12' Cl3 O9' 87.5(10) . .
O10' Cl3 O9' 132.6(12) 8_565 .
O10' Cl3 O9' 105.8(11) . .
O12 Cl3 O9' 55.7(11) . .
O12 Cl3 O9' 117.2(12) 8_565 .
O9' Cl3 O9' 113.9(17) 8_565 .
O9 Cl3 O11 129.0(13) . 8_565
O9 Cl3 O11 59.8(13) 8_565 8_565
O11' Cl3 O11 37.5(6) . 8_565
O12' Cl3 O11 119.3(8) . 8_565
O10' Cl3 O11 97.3(10) 8_565 8_565
O10' Cl3 O11 114.9(9) . 8_565
O12 Cl3 O11 137.6(10) . 8_565
O12 Cl3 O11 89.8(10) 8_565 8_565
O9' Cl3 O11 34.1(9) 8_565 8_565
O9' Cl3 O11 101.1(11) . 8_565
O9 Cl3 O11 59.8(13) . .
O9 Cl3 O11 129.0(13) 8_565 .
O11' Cl3 O11 37.5(6) . .
O12' Cl3 O11 119.3(8) . .
O10' Cl3 O11 114.9(9) 8_565 .
O10' Cl3 O11 97.3(10) . .
O12 Cl3 O11 89.8(10) . .
O12 Cl3 O11 137.6(10) 8_565 .
O9' Cl3 O11 101.1(11) 8_565 .
O9' Cl3 O11 34.1(9) . .
O11 Cl3 O11 75.0(13) 8_565 .
O13 Cl4 O13 56(2) 8_565 .
O13 Cl4 O14 123.5(12) 8_565 8_565
O13 Cl4 O14 164.5(12) . 8_565
O13 Cl4 O14 164.5(12) 8_565 .
O13 Cl4 O14 123.5(12) . .
O14 Cl4 O14 51.8(8) 8_565 .
O13 Cl4 O13' 75.8(13) 8_565 .
O13 Cl4 O13' 24.6(15) . .
O14 Cl4 O13' 160.6(13) 8_565 .
O14 Cl4 O13' 109.0(13) . .
O13 Cl4 O13' 24.6(15) 8_565 8_565
O13 Cl4 O13' 75.8(13) . 8_565
O14 Cl4 O13' 109.0(13) 8_565 8_565
O14 Cl4 O13' 160.6(13) . 8_565
O13' Cl4 O13' 90(3) . 8_565
O13 Cl4 O15 111.4(13) 8_565 8_565
O13 Cl4 O15 81.3(11) . 8_565
O14 Cl4 O15 110.9(5) 8_565 8_565
O14 Cl4 O15 82.9(5) . 8_565
O13' Cl4 O15 57.8(12) . 8_565
O13' Cl4 O15 104.0(13) 8_565 8_565
O13 Cl4 O15 81.3(11) 8_565 .
O13 Cl4 O15 111.4(13) . .
O14 Cl4 O15 82.9(5) 8_565 .
O14 Cl4 O15 110.9(5) . .
O13' Cl4 O15 104.0(13) . .
O13' Cl4 O15 57.8(12) 8_565 .
O15 Cl4 O15 66.6(8) 8_565 .
O13 Cl4 O16 57.1(12) 8_565 8_565
O13 Cl4 O16 93.5(11) . 8_565
O14 Cl4 O16 76.3(6) 8_565 8_565
O14 Cl4 O16 108.9(6) . 8_565
O13' Cl4 O16 117.9(13) . 8_565
O13' Cl4 O16 64.2(13) 8_565 8_565
O15 Cl4 O16 168.0(6) 8_565 8_565
O15 Cl4 O16 105.9(6) . 8_565
O13 Cl4 O16 93.5(11) 8_565 .
O13 Cl4 O16 57.1(12) . .
O14 Cl4 O16 108.9(6) 8_565 .
O14 Cl4 O16 76.3(6) . .
O13' Cl4 O16 64.2(13) . .
O13' Cl4 O16 117.9(13) 8_565 .
O15 Cl4 O16 105.9(6) 8_565 .
O15 Cl4 O16 168.0(6) . .
O16 Cl4 O16 79.7(9) 8_565 .
C3 N1 C3 79.3(10) . 8_565
C3 N1 C2 123.0(6) . .
C3 N1 C2 123.0(6) 8_565 .
C3 N1 C1 109.1(6) . .
C3 N1 C1 109.1(6) 8_565 .
C2 N1 C1 109.8(6) . .
C3 N1 C3' 31.7(5) . .
C3 N1 C3' 107.9(8) 8_565 .
C2 N1 C3' 95.0(5) . .
C1 N1 C3' 111.1(4) . .
C3 N1 C3' 107.9(8) . 8_565
C3 N1 C3' 31.7(5) 8_565 8_565
C2 N1 C3' 95.0(5) . 8_565
C1 N1 C3' 111.1(4) . 8_565
C3' N1 C3' 130.1(9) . 8_565
C5 N2 C5 108.7(5) 8_565 .
C5 N2 C6 110.6(3) 8_565 .
C5 N2 C6 110.6(3) . .
C5 N2 C4 108.0(3) 8_565 .
C5 N2 C4 108.0(3) . .
C6 N2 C4 110.8(5) . .
C7 N3 C8 107.9(5) . .
C7 N3 C9 108.7(4) . .
C8 N3 C9 109.6(5) . .
C7 N3 C10 110.4(6) . .
C8 N3 C10 110.3(5) . .
C9 N3 C10 109.9(5) . .
C11' N4 C13' 117.4(16) . .
C11' N4 C12 128.4(14) . .
C13' N4 C12 76.0(11) . .
C11' N4 C14 110.1(13) . .
C13' N4 C14 108.2(9) . .
C12 N4 C14 111.4(5) . .
C11' N4 C11 25.7(14) . .
C13' N4 C11 135.0(11) . .
C12 N4 C11 108.9(6) . .
C14 N4 C11 110.7(5) . .
C11' N4 C12' 107.0(16) . .
C13' N4 C12' 107.3(14) . .
C12 N4 C12' 31.8(10) . .
C14 N4 C12' 106.2(11) . .
C11 N4 C12' 82.6(11) . .
C11' N4 C13 81.8(14) . .
C13' N4 C13 38.3(10) . .
C12 N4 C13 109.3(6) . .
C14 N4 C13 111.4(5) . .
C11 N4 C13 104.9(6) . .
C12' N4 C13 135.4(12) . .
Cl3 O10 O10 55.4(8) . 8_565
Cl3 O11 O11 52.5(6) . 8_565
Cl3 O12 O12 52.5(8) . 8_565
O10' O10' Cl3 76.0(7) 8_565 .
Cl3 O11' O9' 60.6(9) . 8_565
O13 O13 Cl4 61.9(11) 8_565 .
O14 O14 Cl4 64.1(4) 8_565 .
Cl4 O15 O15 56.7(4) . 8_565
Cl4 O13' O16 60.0(12) . .
Cl4 O16 O13' 55.8(11) . .
N1 C1 H1A 109.4 . .
N1 C1 H1B 109.3 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.7 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C4 111.4(6) . .
N1 C2 H2A 109.4 . .
C4 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C4 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N1 C3 C5 109.2(7) . .
N1 C3 C3 50.3(5) . 8_565
C5 C3 C3 101.6(4) . 8_565
N1 C3 H3A 110.1 . .
C5 C3 H3A 110.2 . .
C3 C3 H3A 66.7 8_565 .
N1 C3 H3B 109.6 . .
C5 C3 H3B 109.4 . .
C3 C3 H3B 147.9 8_565 .
H3A C3 H3B 108.3 . .
N1 C3 H3'2 124.4 . .
C5 C3 H3'2 99.5 . .
C3 C3 H3'2 158.6 8_565 .
H3A C3 H3'2 102.5 . .
H3B C3 H3'2 15.1 . .
C5 C3' N1 104.3(6) . .
C5 C3' H3B 125.6 . .
N1 C3' H3B 98.0 . .
C5 C3' H3'1 110.2 . .
N1 C3' H3'1 110.6 . .
H3B C3' H3'1 107.0 . .
C5 C3' H3'2 111.5 . .
N1 C3' H3'2 111.3 . .
H3B C3' H3'2 16.2 . .
H3'1 C3' H3'2 109.0 . .
C2 C4 N2 109.5(5) . .
C2 C4 H4A 109.8 . .
N2 C4 H4A 109.8 . .
C2 C4 H4B 109.8 . .
N2 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
N2 C5 C3' 111.1(5) . .
N2 C5 C3 104.5(5) . .
C3' C5 C3 31.4(5) . .
N2 C5 H5A 110.8 . .
C3' C5 H5A 80.2 . .
C3 C5 H5A 110.8 . .
N2 C5 H5B 110.8 . .
C3' C5 H5B 129.8 . .
C3 C5 H5B 110.8 . .
H5A C5 H5B 108.9 . .
N2 C5 H5C 109.4 . .
C3' C5 H5C 109.4 . .
C3 C5 H5C 137.0 . .
H5A C5 H5C 31.6 . .
H5B C5 H5C 80.8 . .
N2 C5 H5D 109.4 . .
C3' C5 H5D 109.4 . .
C3 C5 H5D 84.0 . .
H5A C5 H5D 131.2 . .
H5B C5 H5D 28.9 . .
H5C C5 H5D 108.0 . .
N2 C6 H6A 109.8 . .
N2 C6 H6B 109.8 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 108.9 . .
H6A C6 H6C 107.6 . .
H6B C6 H6C 111.3 . .
C7 C7 N3 110.9(3) 8_565 .
C7 C7 H7A 109.5 8_565 .
N3 C7 H7A 109.5 . .
C7 C7 H7B 109.5 8_565 .
N3 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C8 C8 N3 110.5(3) 8_565 .
C8 C8 H8A 109.5 8_565 .
N3 C8 H8A 109.5 . .
C8 C8 H8B 109.5 8_565 .
N3 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
N3 C9 C9 109.3(3) . 8_565
N3 C9 H9A 109.8 . .
C9 C9 H9A 109.8 8_565 .
N3 C9 H9B 109.8 . .
C9 C9 H9B 109.8 8_565 .
H9A C9 H9B 108.3 . .
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 . .
C11 C11 N4 110.6(4) 8_565 .
C11 C11 H11A 109.5 8_565 .
N4 C11 H11A 109.5 . .
C11 C11 H11B 109.5 8_565 .
N4 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C12 C12 N4 111.9(4) 8_565 .
C12 C12 H12A 109.2 8_565 .
N4 C12 H12A 109.2 . .
C12 C12 H12B 109.2 8_565 .
N4 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C13 C13 N4 110.9(3) 8_565 .
C13 C13 H13A 109.5 8_565 .
N4 C13 H13A 109.5 . .
C13 C13 H13B 109.5 8_565 .
N4 C13 H13B 109.5 . .
H13A C13 H13B 108.0 . .
N4 C12' C12' 106.8(10) . 8_565
N4 C12' H12C 110.4 . .
C12' C12' H12C 110.4 8_565 .
N4 C12' H12D 110.4 . .
C12' C12' H12D 110.4 8_565 .
H12C C12' H12D 108.6 . .
N4 C13' C13' 108.1(8) . 8_565
N4 C13' H13C 110.1 . .
C13' C13' H13C 110.1 8_565 .
N4 C13' H13D 110.1 . .
C13' C13' H13D 110.1 8_565 .
H13C C13' H13D 108.4 . .
N4 C11' C11' 109.8(12) . 8_565
N4 C11' H11C 109.7 . .
C11' C11' H11C 109.7 8_565 .
N4 C11' H11D 109.7 . .
C11' C11' H11D 109.7 8_565 .
H11C C11' H11D 108.2 . .
N4 C14 H14A 109.5 . .
N4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O4 1.324(10) .
Cl1 O1 1.357(12) .
Cl1 O2' 1.36(2) .
Cl1 O3 1.364(12) .
Cl1 O1' 1.431(16) .
Cl1 O2 1.445(7) .
Cl1 O4' 1.477(16) .
Cl1 O3' 1.505(15) .
Cl2 O8' 1.332(14) .
Cl2 O7' 1.395(14) .
Cl2 O6' 1.40(2) .
Cl2 O7 1.425(13) .
Cl2 O6 1.426(11) .
Cl2 O8 1.428(14) .
Cl2 O5 1.433(10) .
Cl2 O5' 1.443(10) .
Cl3 O9 1.28(3) .
Cl3 O9 1.28(3) 8_565
Cl3 O11' 1.349(15) .
Cl3 O12' 1.359(13) .
Cl3 O10' 1.391(17) 8_565
Cl3 O10' 1.391(17) .
Cl3 O12 1.418(16) .
Cl3 O12 1.418(16) 8_565
Cl3 O9' 1.47(2) 8_565
Cl3 O9' 1.47(2) .
Cl3 O11 1.479(14) 8_565
Cl3 O11 1.479(14) .
Cl4 O13 1.38(3) 8_565
Cl4 O13 1.38(3) .
Cl4 O14 1.379(8) 8_565
Cl4 O14 1.379(8) .
Cl4 O13' 1.39(3) .
Cl4 O13' 1.39(3) 8_565
Cl4 O15 1.449(8) 8_565
Cl4 O15 1.449(8) .
Cl4 O16 1.454(10) 8_565
Cl4 O16 1.454(10) .
N1 C3 1.396(11) .
N1 C3 1.396(11) 8_565
N1 C2 1.447(9) .
N1 C1 1.524(9) .
N1 C3' 1.614(10) .
N1 C3' 1.614(10) 8_565
N2 C5 1.496(5) 8_565
N2 C5 1.496(5) .
N2 C6 1.503(8) .
N2 C4 1.514(8) .
N3 C7 1.485(7) .
N3 C8 1.492(7) .
N3 C9 1.493(6) .
N3 C10 1.519(7) .
N4 C11' 1.37(3) .
N4 C13' 1.45(2) .
N4 C12 1.461(9) .
N4 C14 1.503(7) .
N4 C11 1.511(9) .
N4 C12' 1.54(2) .
N4 C13 1.543(9) .
O10 O10 1.77(4) 8_565
O11 O11 1.80(3) 8_565
O12 O12 1.73(4) 8_565
O10' O10' 0.67(4) 8_565
O11' O9' 1.55(3) 8_565
O13 O13 1.30(5) 8_565
O14 O14 1.205(18) 8_565
O15 O15 1.59(2) 8_565
O13' O16 1.51(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9599 .
C2 C4 1.506(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.615(12) .
C3 C3 1.78(2) 8_565
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3'2 1.0431 .
C3' C5 1.499(12) .
C3' H3B 0.8903 .
C3' H3'1 0.9700 .
C3' H3'2 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C5 H5D 0.9700 .
C6 H6A 0.9599 .
C6 H6B 0.9599 .
C6 H6C 0.9593 .
C7 C7 1.452(14) 8_565
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.463(12) 8_565
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.523(11) 8_565
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C11 1.464(19) 8_565
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C12 1.436(19) 8_565
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C13 1.424(17) 8_565
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C12' C12' 1.64(5) 8_565
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C13' C13' 1.63(4) 8_565
C13' H13C 0.9700 .
C13' H13D 0.9700 .
C11' C11' 1.60(6) 8_565
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Cl3 O10 O10 167(2) . 8_565
O9 Cl3 O10 O10 7.7(13) 8_565 8_565
O11' Cl3 O10 O10 110.3(9) . 8_565
O12' Cl3 O10 O10 -100.9(8) . 8_565
O10' Cl3 O10 O10 15.7(18) 8_565 8_565
O10' Cl3 O10 O10 31(4) . 8_565
O12 Cl3 O10 O10 -131.9(9) . 8_565
O12 Cl3 O10 O10 -65.4(12) 8_565 8_565
O9' Cl3 O10 O10 19(3) 8_565 8_565
O9' Cl3 O10 O10 172.4(11) . 8_565
O11 Cl3 O10 O10 69.1(12) 8_565 8_565
O11 Cl3 O10 O10 138.4(9) . 8_565
O9 Cl3 O11 O11 -155.5(14) . 8_565
O9 Cl3 O11 O11 -27.4(17) 8_565 8_565
O11' Cl3 O11 O11 0(2) . 8_565
O12' Cl3 O11 O11 115.5(9) . 8_565
O10' Cl3 O11 O11 -91.2(10) 8_565 8_565
O10' Cl3 O11 O11 -113.9(9) . 8_565
O12 Cl3 O11 O11 139.9(9) . 8_565
O12 Cl3 O11 O11 72.6(14) 8_565 8_565
O9' Cl3 O11 O11 22.2(10) 8_565 8_565
O9' Cl3 O11 O11 138.7(18) . 8_565
O9 Cl3 O12 O12 162.9(14) . 8_565
O9 Cl3 O12 O12 25(2) 8_565 8_565
O11' Cl3 O12 O12 -113.8(10) . 8_565
O12' Cl3 O12 O12 4(2) . 8_565
O10' Cl3 O12 O12 99.4(12) 8_565 8_565
O10' Cl3 O12 O12 122.5(11) . 8_565
O9' Cl3 O12 O12 -37.5(11) 8_565 8_565
O9' Cl3 O12 O12 -139.1(11) . 8_565
O11 Cl3 O12 O12 -72.7(13) 8_565 8_565
O11 Cl3 O12 O12 -139.9(9) . 8_565
O9 Cl3 O10' O10' 176.2(14) . 8_565
O9 Cl3 O10' O10' 3.1(12) 8_565 8_565
O11' Cl3 O10' O10' 95.2(4) . 8_565
O12' Cl3 O10' O10' -98.2(5) . 8_565
O12 Cl3 O10' O10' -136.4(9) . 8_565
O12 Cl3 O10' O10' -53.7(10) 8_565 8_565
O9' Cl3 O10' O10' 19.2(14) 8_565 8_565
O9' Cl3 O10' O10' 165.4(11) . 8_565
O11 Cl3 O10' O10' 54.8(8) 8_565 8_565
O11 Cl3 O10' O10' 131.6(7) . 8_565
O9 Cl3 O11' O9' 177.2(17) . 8_565
O9 Cl3 O11' O9' -45.0(14) 8_565 8_565
O12' Cl3 O11' O9' 66.1(10) . 8_565
O10' Cl3 O11' O9' -99.0(13) 8_565 8_565
O10' Cl3 O11' O9' -128.8(13) . 8_565
O12 Cl3 O11' O9' 109.6(13) . 8_565
O12 Cl3 O11' O9' 22.6(14) 8_565 8_565
O9' Cl3 O11' O9' 132(2) . 8_565
O11 Cl3 O11' O9' -23.7(17) 8_565 8_565
O11 Cl3 O11' O9' 156(2) . 8_565
O14 Cl4 O13 O13 94(4) 8_565 8_565
O14 Cl4 O13 O13 161.3(14) . 8_565
O13' Cl4 O13 O13 -139(5) . 8_565
O13' Cl4 O13 O13 -16.3(18) 8_565 8_565
O15 Cl4 O13 O13 -123.2(7) 8_565 8_565
O15 Cl4 O13 O13 -62.7(7) . 8_565
O16 Cl4 O13 O13 45.9(7) 8_565 8_565
O16 Cl4 O13 O13 121.3(9) . 8_565
O13 Cl4 O14 O14 -78(4) 8_565 8_565
O13 Cl4 O14 O14 -161.7(14) . 8_565
O13' Cl4 O14 O14 176.0(13) . 8_565
O13' Cl4 O14 O14 11(4) 8_565 8_565
O15 Cl4 O14 O14 123.7(4) 8_565 8_565
O15 Cl4 O14 O14 62.1(5) . 8_565
O16 Cl4 O14 O14 -54.1(5) 8_565 8_565
O16 Cl4 O14 O14 -127.9(5) . 8_565
O13 Cl4 O15 O15 -118.0(12) 8_565 8_565
O13 Cl4 O15 O15 -69.7(12) . 8_565
O14 Cl4 O15 O15 116.5(5) 8_565 8_565
O14 Cl4 O15 O15 72.0(5) . 8_565
O13' Cl4 O15 O15 -45.0(13) . 8_565
O13' Cl4 O15 O15 -125.7(16) 8_565 8_565
O16 Cl4 O15 O15 -170.0(6) 8_565 8_565
O16 Cl4 O15 O15 -53(3) . 8_565
O13 Cl4 O13' O16 -101.0(13) 8_565 .
O13 Cl4 O13' O16 -67(5) . .
O14 Cl4 O13' O16 73(4) 8_565 .
O14 Cl4 O13' O16 63.6(11) . .
O13' Cl4 O13' O16 -121.5(12) 8_565 .
O15 Cl4 O13' O16 131.8(16) 8_565 .
O15 Cl4 O13' O16 -178.1(7) . .
O16 Cl4 O13' O16 -61.2(14) 8_565 .
O13 Cl4 O16 O13' 72.4(14) 8_565 .
O13 Cl4 O16 O13' 27.1(19) . .
O14 Cl4 O16 O13' -160.3(15) 8_565 .
O14 Cl4 O16 O13' -119.4(15) . .
O13' Cl4 O16 O13' 75(3) 8_565 .
O15 Cl4 O16 O13' -41.0(15) 8_565 .
O15 Cl4 O16 O13' 9(3) . .
O16 Cl4 O16 O13' 128.1(14) 8_565 .
C3 N1 C2 C4 49.6(6) . .
C3 N1 C2 C4 -49.6(6) 8_565 .
C1 N1 C2 C4 180.0 . .
C3' N1 C2 C4 65.5(4) . .
C3' N1 C2 C4 -65.5(4) 8_565 .
C3 N1 C3 C5 89.3(8) 8_565 .
C2 N1 C3 C5 -33.3(10) . .
C1 N1 C3 C5 -164.0(6) . .
C3' N1 C3 C5 -64.7(11) . .
C3' N1 C3 C5 75.2(10) 8_565 .
C2 N1 C3 C3 -122.6(8) . 8_565
C1 N1 C3 C3 106.7(6) . 8_565
C3' N1 C3 C3 -153.9(9) . 8_565
C3' N1 C3 C3 -14.1(5) 8_565 8_565
C3 N1 C3' C5 71.6(12) . .
C3 N1 C3' C5 44.6(10) 8_565 .
C2 N1 C3' C5 -82.5(7) . .
C1 N1 C3' C5 164.1(6) . .
C3' N1 C3' C5 18.3(15) 8_565 .
N1 C2 C4 N2 0.000(1) . .
C5 N2 C4 C2 58.7(3) 8_565 .
C5 N2 C4 C2 -58.7(3) . .
C6 N2 C4 C2 180.0 . .
C5 N2 C5 C3' -76.4(7) 8_565 .
C6 N2 C5 C3' 162.0(7) . .
C4 N2 C5 C3' 40.6(7) . .
C5 N2 C5 C3 -44.1(7) 8_565 .
C6 N2 C5 C3 -165.7(6) . .
C4 N2 C5 C3 72.8(6) . .
N1 C3' C5 N2 27.3(8) . .
N1 C3' C5 C3 -55.9(9) . .
N1 C3 C5 N2 -27.3(9) . .
C3 C3 C5 N2 24.4(4) 8_565 .
N1 C3 C5 C3' 79.5(11) . .
C3 C3 C5 C3' 131.3(11) 8_565 .
C8 N3 C7 C7 -58.9(4) . 8_565
C9 N3 C7 C7 59.8(4) . 8_565
C10 N3 C7 C7 -179.5(4) . 8_565
C7 N3 C8 C8 58.7(4) . 8_565
C9 N3 C8 C8 -59.5(4) . 8_565
C10 N3 C8 C8 179.4(5) . 8_565
C7 N3 C9 C9 -58.9(4) . 8_565
C8 N3 C9 C9 58.8(4) . 8_565
C10 N3 C9 C9 -179.9(5) . 8_565
C11' N4 C11 C11 -87(3) . 8_565
C13' N4 C11 C11 -32.3(16) . 8_565
C12 N4 C11 C11 56.6(5) . 8_565
C14 N4 C11 C11 179.4(4) . 8_565
C12' N4 C11 C11 74.8(11) . 8_565
C13 N4 C11 C11 -60.3(4) . 8_565
C11' N4 C12 C12 -38.2(17) . 8_565
C13' N4 C12 C12 75.8(9) . 8_565
C14 N4 C12 C12 -179.8(4) . 8_565
C11 N4 C12 C12 -57.4(5) . 8_565
C12' N4 C12 C12 -93(2) . 8_565
C13 N4 C12 C12 56.7(5) . 8_565
C11' N4 C13 C13 71.8(13) . 8_565
C13' N4 C13 C13 -87.0(15) . 8_565
C12 N4 C13 C13 -56.1(5) . 8_565
C14 N4 C13 C13 -179.7(4) . 8_565
C11 N4 C13 C13 60.6(5) . 8_565
C12' N4 C13 C13 -34.1(16) . 8_565
C11' N4 C12' C12' -62.5(14) . 8_565
C13' N4 C12' C12' 64.3(10) . 8_565
C12 N4 C12' C12' 75.3(19) . 8_565
C14 N4 C12' C12' 179.9(3) . 8_565
C11 N4 C12' C12' -70.7(5) . 8_565
C13 N4 C12' C12' 33.1(14) . 8_565
C11' N4 C13' C13' 55.2(16) . 8_565
C12 N4 C13' C13' -71.2(5) . 8_565
C14 N4 C13' C13' -179.4(4) . 8_565
C11 N4 C13' C13' 31.8(15) . 8_565
C12' N4 C13' C13' -65.2(11) . 8_565
C13 N4 C13' C13' 78.9(12) . 8_565
C13' N4 C11' C11' -56.1(14) . 8_565
C12 N4 C11' C11' 37.6(16) . 8_565
C14 N4 C11' C11' 179.5(4) . 8_565
C11 N4 C11' C11' 84(3) . 8_565
C12' N4 C11' C11' 64.5(13) . 8_565
C13 N4 C11' C11' -70.6(6) . 8_565
