#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:35:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053252.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_7053252
loop_
_publ_author_name
'Wu, Xiao-jun'
'Hu, Kai'
'Meng, Xiang-gao'
'Cheng, Gong-zhen'
_publ_section_title
;
 A cucurbit[8]uril inclusion complex with
 1,7-dimethyl-1,4,7,10-tetraazacyclododecane tetrachloride
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17
_journal_paper_doi               10.1039/b9nj00218a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety
'C48 H48 N32 O16, C10 H28 N4, 16(H2 O), 4(Cl)'
_chemical_formula_sum            'C58 H108 Cl4 N36 O38'
_chemical_formula_weight         1963.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   37.8856(10)
_cell_length_b                   37.8856(10)
_cell_length_c                   16.3396(9)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.15
_cell_volume                     20310.5(14)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9828.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2676
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                4099
_reflns_number_total             7859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00218a.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7053252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.49378(16) 0.53414(16) 0.3266(3) 0.0513(12) Uani 1 1 d . . .
C2 C 0.46093(15) 0.57333(16) 0.2869(3) 0.0538(13) Uani 1 1 d . . .
H2A H 0.4628 0.5934 0.3263 0.065 Uiso 1 1 calc R . .
H2B H 0.4369 0.5475 0.3000 0.065 Uiso 1 1 calc R . .
C3 C 0.42018(15) 0.56620(14) 0.1645(3) 0.0474(12) Uani 1 1 d . . .
C4 C 0.38449(14) 0.58290(16) 0.0585(3) 0.0492(12) Uani 1 1 d . . .
H4A H 0.3795 0.6054 0.0659 0.059 Uiso 1 1 calc R . .
H4B H 0.3615 0.5587 0.0814 0.059 Uiso 1 1 calc R . .
C5 C 0.36337(14) 0.53877(15) -0.0644(3) 0.0430(11) Uani 1 1 d . . .
C6 C 0.34089(14) 0.51244(16) -0.2038(3) 0.0521(13) Uani 1 1 d . . .
H6A H 0.3187 0.4912 -0.1724 0.063 Uiso 1 1 calc R . .
H6B H 0.3292 0.5239 -0.2408 0.063 Uiso 1 1 calc R . .
C7 C 0.35561(15) 0.45757(17) -0.2330(3) 0.0526(13) Uani 1 1 d . . .
C8 C 0.45526(17) 0.53989(17) -0.3312(3) 0.0542(13) Uani 1 1 d . . .
C9 C 0.43315(16) 0.58844(15) -0.2933(3) 0.0510(12) Uani 1 1 d . . .
H9A H 0.4141 0.5923 -0.3266 0.061 Uiso 1 1 calc R . .
H9B H 0.4604 0.6071 -0.3131 0.061 Uiso 1 1 calc R . .
C10 C 0.46225(16) 0.62560(15) -0.1642(3) 0.0487(12) Uani 1 1 d . . .
C11 C 0.47468(16) 0.66144(14) -0.0327(3) 0.0521(13) Uani 1 1 d . . .
H11A H 0.5005 0.6796 -0.0589 0.063 Uiso 1 1 calc R . .
H11B H 0.4621 0.6774 -0.0180 0.063 Uiso 1 1 calc R . .
C12 C 0.51983(15) 0.65176(13) 0.0629(3) 0.0468(12) Uani 1 1 d . . .
C13 C 0.55555(15) 0.65440(15) 0.1898(3) 0.0567(13) Uani 1 1 d . . .
H13A H 0.5790 0.6690 0.1542 0.068 Uiso 1 1 calc R . .
H13B H 0.5564 0.6735 0.2304 0.068 Uiso 1 1 calc R . .
C14 C 0.59245(16) 0.61911(16) 0.2216(3) 0.0553(13) Uani 1 1 d . . .
C15 C 0.56177(16) 0.58468(16) 0.3422(3) 0.0551(13) Uani 1 1 d . . .
H15 H 0.5737 0.5966 0.3954 0.066 Uiso 1 1 calc R . .
C16 C 0.53725(15) 0.60411(15) 0.3056(3) 0.0501(12) Uani 1 1 d . . .
H16 H 0.5369 0.6243 0.3427 0.060 Uiso 1 1 calc R . .
C17 C 0.47990(14) 0.62847(14) 0.1800(3) 0.0423(11) Uani 1 1 d . . .
H17 H 0.4833 0.6468 0.2254 0.051 Uiso 1 1 calc R . .
C18 C 0.45492(14) 0.63238(14) 0.1099(3) 0.0448(11) Uani 1 1 d . . .
H18 H 0.4463 0.6522 0.1229 0.054 Uiso 1 1 calc R . .
C19 C 0.40406(14) 0.60869(14) -0.0874(3) 0.0453(11) Uani 1 1 d . . .
H19 H 0.3937 0.6276 -0.0810 0.054 Uiso 1 1 calc R . .
C20 C 0.39180(14) 0.58686(15) -0.1699(3) 0.0492(12) Uani 1 1 d . . .
H20 H 0.3753 0.5953 -0.2018 0.059 Uiso 1 1 calc R . .
C21 C 0.38542(15) 0.51319(15) -0.3227(3) 0.0513(13) Uani 1 1 d . . .
H21 H 0.3715 0.5201 -0.3648 0.062 Uiso 1 1 calc R . .
C22 C 0.39436(15) 0.48035(15) -0.3523(3) 0.0495(12) Uani 1 1 d . . .
H22 H 0.3818 0.4695 -0.4057 0.059 Uiso 1 1 calc R . .
C23 C 0.53867(18) 0.51504(17) 0.3986(3) 0.0598(14) Uani 1 1 d . . .
H23A H 0.5125 0.4925 0.4156 0.072 Uiso 1 1 calc R . .
H23B H 0.5533 0.5294 0.4476 0.072 Uiso 1 1 calc R . .
C24 C 0.62862(16) 0.59095(15) 0.2985(4) 0.0591(14) Uani 1 1 d . . .
H24A H 0.6506 0.6093 0.2626 0.071 Uiso 1 1 calc R . .
H24B H 0.6371 0.5999 0.3543 0.071 Uiso 1 1 calc R . .
N1 N 0.53184(13) 0.54197(13) 0.3491(2) 0.0521(10) Uani 1 1 d . . .
N2 N 0.49658(12) 0.56890(12) 0.2942(2) 0.0508(10) Uani 1 1 d . . .
N3 N 0.45647(11) 0.58598(11) 0.2050(2) 0.0453(10) Uani 1 1 d . . .
N4 N 0.42025(11) 0.59135(11) 0.1029(2) 0.0456(10) Uani 1 1 d . . .
N5 N 0.38664(11) 0.57657(12) -0.0284(2) 0.0466(10) Uani 1 1 d . . .
N6 N 0.36848(11) 0.54423(12) -0.1479(2) 0.0477(10) Uani 1 1 d . . .
N7 N 0.35949(12) 0.49449(13) -0.2513(2) 0.0528(11) Uani 1 1 d . . .
N8 N 0.37721(13) 0.44919(13) -0.2893(3) 0.0550(11) Uani 1 1 d . . .
N9 N 0.43811(13) 0.50134(14) -0.3573(3) 0.0563(11) Uani 1 1 d . . .
N10 N 0.42507(12) 0.54742(12) -0.3038(2) 0.0498(10) Uani 1 1 d . . .
N11 N 0.42992(12) 0.59882(12) -0.2094(2) 0.0518(11) Uani 1 1 d . . .
N12 N 0.44857(11) 0.63028(12) -0.0910(2) 0.0470(10) Uani 1 1 d . . .
N13 N 0.48244(12) 0.64541(11) 0.0413(2) 0.0450(10) Uani 1 1 d . . .
N14 N 0.51871(11) 0.63956(11) 0.1418(2) 0.0453(10) Uani 1 1 d . . .
N15 N 0.55847(12) 0.62241(13) 0.2305(2) 0.0550(11) Uani 1 1 d . . .
N16 N 0.59318(12) 0.59407(13) 0.2806(3) 0.0542(11) Uani 1 1 d . . .
O1 O 0.46253(12) 0.50155(11) 0.3347(2) 0.0671(11) Uani 1 1 d . . .
O2 O 0.39307(11) 0.53148(11) 0.1775(2) 0.0612(10) Uani 1 1 d . . .
O3 O 0.34300(10) 0.50689(11) -0.0297(2) 0.0589(9) Uani 1 1 d . . .
O4 O 0.33560(11) 0.43516(12) -0.1773(2) 0.0668(10) Uani 1 1 d . . .
O5 O 0.49191(12) 0.56493(12) -0.3297(2) 0.0692(11) Uani 1 1 d . . .
O6 O 0.49828(11) 0.64285(11) -0.1862(2) 0.0647(10) Uani 1 1 d . . .
O7 O 0.55028(11) 0.66631(11) 0.0187(2) 0.0642(10) Uani 1 1 d . . .
O8 O 0.61799(12) 0.63518(12) 0.1671(2) 0.0715(11) Uani 1 1 d . . .
C1S C 0.4574(3) 0.5067(4) -0.0461(7) 0.065(3) Uani 0.50 1 d PD A 1
C2S C 0.4244(4) 0.4910(5) 0.0192(8) 0.108(5) Uani 0.50 1 d PD A 1
C3S C 0.4618(6) 0.4585(6) 0.0818(9) 0.122(8) Uani 0.50 1 d PD A 1
C4S C 0.4899(5) 0.4659(6) 0.1577(8) 0.121(7) Uani 0.50 1 d PD . 1
C5S C 0.4240(5) 0.4775(6) 0.1741(8) 0.130(6) Uani 0.50 1 d PD A 1
N2S N 0.4432(6) 0.4839(7) 0.0934(9) 0.208(9) Uani 0.50 1 d PDU A 1
N1S N 0.4664(6) 0.5139(15) -0.1305(9) 0.34(3) Uani 0.50 1 d PDU . 1
C1S' C 0.4204(6) 0.4603(7) -0.0486(15) 0.192(10) Uani 0.50 1 d PDU B 2
C2S' C 0.4478(7) 0.4894(5) -0.1183(11) 0.165(9) Uani 0.50 1 d PD B 2
C3S' C 0.5171(5) 0.5601(6) -0.1085(13) 0.166(10) Uani 0.50 1 d PD B 2
C4S' C 0.5506(8) 0.5502(11) -0.0783(14) 0.26(3) Uani 0.50 1 d PDU . 2
C5S' C 0.4594(6) 0.5452(6) -0.0348(12) 0.140(7) Uani 0.50 1 d PD B 2
N1S' N 0.4392(6) 0.4384(6) -0.0083(12) 0.213(9) Uani 0.50 1 d PDU . 2
N2S' N 0.4797(4) 0.5254(5) -0.0746(9) 0.126(5) Uani 0.50 1 d PDU B 2
O1W O 0.24651(15) 0.06146(14) 0.2267(3) 0.1074(17) Uani 1 1 d . . .
H1WA H 0.2369 0.0409 0.2583 0.129 Uiso 1 1 d R . .
H1WB H 0.2723 0.0733 0.2295 0.129 Uiso 1 1 d R . .
O2W O 0.26015(18) 0.17718(19) 0.1772(3) 0.124(2) Uani 1 1 d . . .
H2WA H 0.2471 0.1520 0.1652 0.149 Uiso 1 1 d R . .
H2WB H 0.2412 0.1871 0.1892 0.149 Uiso 1 1 d R . .
O3W O 0.2001(2) 0.0938(2) 0.1645(3) 0.135(2) Uani 1 1 d . . .
H3WA H 0.2129 0.0814 0.1812 0.162 Uiso 1 1 d R . .
H3WB H 0.1790 0.0760 0.1399 0.162 Uiso 1 1 d R . .
O4W O 0.4359(2) 0.3617(2) 0.2475(7) 0.223(5) Uani 1 1 d . . .
H4WA H 0.4458 0.3848 0.2709 0.268 Uiso 1 1 d R . .
H4WB H 0.4557 0.3598 0.2281 0.268 Uiso 1 1 d R . .
O5W O 0.07441(15) 0.08393(15) 0.9556(3) 0.1015(16) Uani 1 1 d . . .
H5WA H 0.1004 0.0839 0.9556 0.122 Uiso 1 1 d R . .
H5WB H 0.0780 0.1084 0.9272 0.122 Uiso 1 1 d R . .
O6W O 0.3526(6) 0.3066(8) 0.1517(10) 0.234(10) Uani 0.50 1 d P . .
H6WA H 0.3786 0.3066 0.1518 0.281 Uiso 0.50 1 d PR . .
H6WB H 0.3563 0.3310 0.1234 0.281 Uiso 0.50 1 d PR . .
O7W O 0.3212(4) 0.2401(3) 0.0504(15) 0.243(12) Uani 0.50 1 d P . .
H7WB H 0.3248 0.2646 0.0221 0.291 Uiso 0.50 1 d PR . .
H7WC H 0.3125 0.2401 0.1071 0.291 Uiso 0.50 1 d PR . .
O8W O 0.3654(4) 0.3205(5) 0.0075(13) 0.205(8) Uani 0.50 1 d P . .
H8WA H 0.3913 0.3205 0.0075 0.246 Uiso 0.50 1 d PR . .
H8WB H 0.3690 0.3450 -0.0209 0.246 Uiso 0.50 1 d PR . .
O9W O 0.3906(6) 0.3857(13) 0.169(2) 0.23(2) Uani 0.25 1 d P . .
H9WB H 0.3942 0.4101 0.1397 0.278 Uiso 0.25 1 d PR . .
H9WA H 0.3694 0.3610 0.1414 0.278 Uiso 0.25 1 d PR . .
O10W O 0.2774(3) 0.2887(3) 0.2962(5) 0.157(4) Uani 0.75 1 d P . .
H102 H 0.2809 0.3131 0.2679 0.189 Uiso 0.75 1 d PR . .
H101 H 0.2565 0.2642 0.2680 0.189 Uiso 0.75 1 d PR . .
O11W O 0.4923(6) 0.4532(5) 0.8972(9) 0.182(7) Uani 0.50 1 d P . .
H111 H 0.5183 0.4532 0.8973 0.218 Uiso 0.50 1 d PR . .
H112 H 0.4959 0.4777 0.8689 0.218 Uiso 0.50 1 d PR . .
Cl1 Cl 0.04543(7) 0.09310(12) 0.6011(2) 0.1751(15) Uani 1 1 d . . .
Cl2 Cl 0.04652(9) 0.10159(11) 0.8005(2) 0.1643(12) Uani 1 1 d . . .
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
O1 C1 N1 125.1(5) . .
O1 C1 N2 125.8(5) . .
N1 C1 N2 109.1(4) . .
N2 C2 N3 112.4(4) . .
N2 C2 H2A 109.1 . .
N3 C2 H2A 109.1 . .
N2 C2 H2B 109.1 . .
N3 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
O2 C3 N3 125.8(5) . .
O2 C3 N4 125.5(5) . .
N3 C3 N4 108.6(4) . .
N4 C4 N5 114.3(4) . .
N4 C4 H4A 108.7 . .
N5 C4 H4A 108.7 . .
N4 C4 H4B 108.7 . .
N5 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
O3 C5 N6 126.0(5) . .
O3 C5 N5 126.8(4) . .
N6 C5 N5 107.2(4) . .
N7 C6 N6 114.4(4) . .
N7 C6 H6A 108.7 . .
N6 C6 H6A 108.7 . .
N7 C6 H6B 108.7 . .
N6 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O4 C7 N7 126.1(5) . .
O4 C7 N8 125.2(5) . .
N7 C7 N8 108.7(4) . .
O5 C8 N9 126.4(5) . .
O5 C8 N10 124.4(5) . .
N9 C8 N10 109.1(5) . .
N10 C9 N11 114.0(4) . .
N10 C9 H9A 108.8 . .
N11 C9 H9A 108.8 . .
N10 C9 H9B 108.8 . .
N11 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
O6 C10 N12 125.7(5) . .
O6 C10 N11 125.7(5) . .
N12 C10 N11 108.6(4) . .
N13 C11 N12 113.9(4) . .
N13 C11 H11A 108.8 . .
N12 C11 H11A 108.8 . .
N13 C11 H11B 108.8 . .
N12 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
O7 C12 N13 125.8(5) . .
O7 C12 N14 124.7(5) . .
N13 C12 N14 109.4(4) . .
N15 C13 N14 112.9(4) . .
N15 C13 H13A 109.0 . .
N14 C13 H13A 109.0 . .
N15 C13 H13B 109.0 . .
N14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O8 C14 N15 125.3(5) . .
O8 C14 N16 124.9(5) . .
N15 C14 N16 109.7(4) . .
N1 C15 N16 114.5(4) . .
N1 C15 C16 103.9(4) . .
N16 C15 C16 103.1(4) . .
N1 C15 H15 111.6 . .
N16 C15 H15 111.6 . .
C16 C15 H15 111.6 . .
N15 C16 N2 114.3(4) . .
N15 C16 C15 103.4(4) . .
N2 C16 C15 102.8(4) . .
N15 C16 H16 111.9 . .
N2 C16 H16 111.9 . .
C15 C16 H16 111.9 . .
N14 C17 N3 114.2(4) . .
N14 C17 C18 103.5(3) . .
N3 C17 C18 104.5(4) . .
N14 C17 H17 111.4 . .
N3 C17 H17 111.4 . .
C18 C17 H17 111.4 . .
N13 C18 N4 114.7(4) . .
N13 C18 C17 103.8(4) . .
N4 C18 C17 103.0(4) . .
N13 C18 H18 111.6 . .
N4 C18 H18 111.6 . .
C17 C18 H18 111.6 . .
N5 C19 N12 114.5(4) . .
N5 C19 C20 104.4(4) . .
N12 C19 C20 102.8(4) . .
N5 C19 H19 111.5 . .
N12 C19 H19 111.5 . .
C20 C19 H19 111.5 . .
N11 C20 N6 114.9(4) . .
N11 C20 C19 103.9(4) . .
N6 C20 C19 103.6(4) . .
N11 C20 H20 111.3 . .
N6 C20 H20 111.3 . .
C19 C20 H20 111.3 . .
N10 C21 N7 114.2(4) . .
N10 C21 C22 104.2(4) . .
N7 C21 C22 103.2(4) . .
N10 C21 H21 111.6 . .
N7 C21 H21 111.6 . .
C22 C21 H21 111.6 . .
N9 C22 N8 114.4(4) . .
N9 C22 C21 103.4(4) . .
N8 C22 C21 104.3(4) . .
N9 C22 H22 111.4 . .
N8 C22 H22 111.4 . .
C21 C22 H22 111.4 . .
N1 C23 N9 113.7(4) . 10_665
N1 C23 H23A 108.8 . .
N9 C23 H23A 108.8 10_665 .
N1 C23 H23B 108.8 . .
N9 C23 H23B 108.8 10_665 .
H23A C23 H23B 107.7 . .
N8 C24 N16 114.4(4) 10_665 .
N8 C24 H24A 108.7 10_665 .
N16 C24 H24A 108.7 . .
N8 C24 H24B 108.7 10_665 .
N16 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C1 N1 C23 123.1(4) . .
C1 N1 C15 111.9(4) . .
C23 N1 C15 121.7(4) . .
C1 N2 C2 120.9(4) . .
C1 N2 C16 111.5(4) . .
C2 N2 C16 121.6(4) . .
C3 N3 C17 111.2(4) . .
C3 N3 C2 121.0(4) . .
C17 N3 C2 120.9(4) . .
C3 N4 C4 122.8(4) . .
C3 N4 C18 111.6(4) . .
C4 N4 C18 122.0(4) . .
C5 N5 C19 112.3(4) . .
C5 N5 C4 121.9(4) . .
C19 N5 C4 124.1(4) . .
C5 N6 C20 112.1(4) . .
C5 N6 C6 120.6(4) . .
C20 N6 C6 123.5(4) . .
C7 N7 C6 122.9(4) . .
C7 N7 C21 112.0(4) . .
C6 N7 C21 125.1(4) . .
C7 N8 C24 121.6(4) . 10_665
C7 N8 C22 111.4(4) . .
C24 N8 C22 123.9(4) 10_665 .
C8 N9 C22 112.5(4) . .
C8 N9 C23 122.8(5) . 10_665
C22 N9 C23 124.0(4) . 10_665
C8 N10 C9 120.7(4) . .
C8 N10 C21 110.0(4) . .
C9 N10 C21 124.1(4) . .
C10 N11 C20 112.5(4) . .
C10 N11 C9 123.5(4) . .
C20 N11 C9 123.3(4) . .
C10 N12 C11 122.5(4) . .
C10 N12 C19 111.9(4) . .
C11 N12 C19 123.7(4) . .
C12 N13 C18 111.7(4) . .
C12 N13 C11 123.7(4) . .
C18 N13 C11 122.0(4) . .
C12 N14 C13 121.4(4) . .
C12 N14 C17 111.1(4) . .
C13 N14 C17 121.3(4) . .
C14 N15 C13 120.2(4) . .
C14 N15 C16 111.9(4) . .
C13 N15 C16 122.8(4) . .
C14 N16 C24 123.1(4) . .
C14 N16 C15 111.1(4) . .
C24 N16 C15 121.5(4) . .
C1 O1 C5S 107.4(5) . .
N1S C1S C2S 146.3(11) . .
N2S C2S C1S 105.6(9) . .
N2S C3S C4S 106.8(11) . .
N1S C4S C3S 109.5(11) 10_665 .
N2S C5S O1 128.9(12) . .
C3S N2S C5S 111.7(11) . .
C3S N2S C2S 116.3(12) . .
C5S N2S C2S 121.2(12) . .
C1S N1S C4S 118.9(13) . 10_665
N1S' C1S' C2S' 112.4(14) . .
N2S' C2S' C1S' 104.3(12) . .
N2S' C3S' C4S' 101.6(13) . .
N1S' C4S' C3S' 110.8(14) 10_665 .
N2S' C5S' O3 127.2(10) . .
C4S' N1S' C1S' 112.9(15) 10_665 .
C5S' N2S' C2S' 106.9(11) . .
C5S' N2S' C3S' 103.1(12) . .
C2S' N2S' C3S' 128.2(13) . .
H1WA O1W H1WB 107.7 . .
O7W O2W H2WA 119.8 . .
O7W O2W H2WB 104.0 . .
H2WA O2W H2WB 110.6 . .
H3WB O3W H3WA 106.0 . .
O2W O3W H3WA 103.1 . .
H3WA O3W H3WB 106.0 . .
H4WA O4W H4WB 107.7 . .
H5WA O5W H5WB 109.5 . .
O5W O6W H6WA 112.8 . .
O5W O6W H6WB 128.0 . .
H6WA O6W H6WB 109.4 . .
O2W O7W H7WB 137.0 . .
O8W O7W H7WC 105.2 . .
H7WB O7W H7WC 109.4 . .
O6W O8W O7W 64.0(8) . .
H8WA O8W H8WB 109.5 . .
H9WB O9W H9WA 109.9 . .
H102 O10W H101 109.6 . .
H111 O11W H112 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.218(6) .
C1 N1 1.369(6) .
C1 N2 1.373(6) .
C2 N2 1.447(6) .
C2 N3 1.460(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O2 1.216(5) .
C3 N3 1.364(6) .
C3 N4 1.385(6) .
C4 N4 1.425(6) .
C4 N5 1.449(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O3 1.201(5) .
C5 N6 1.379(6) .
C5 N5 1.382(6) .
C6 N7 1.429(6) .
C6 N6 1.456(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O4 1.217(6) .
C7 N7 1.364(7) .
C7 N8 1.370(6) .
C8 O5 1.229(6) .
C8 N9 1.337(7) .
C8 N10 1.384(7) .
C9 N10 1.436(6) .
C9 N11 1.449(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O6 1.236(6) .
C10 N12 1.350(6) .
C10 N11 1.353(6) .
C11 N13 1.448(6) .
C11 N12 1.453(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O7 1.233(6) .
C12 N13 1.359(6) .
C12 N14 1.363(6) .
C13 N15 1.434(6) .
C13 N14 1.447(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O8 1.229(6) .
C14 N15 1.362(6) .
C14 N16 1.363(7) .
C15 N1 1.443(6) .
C15 N16 1.459(6) .
C15 C16 1.564(7) .
C15 H15 0.9800 .
C16 N15 1.440(6) .
C16 N2 1.461(6) .
C16 H16 0.9800 .
C17 N14 1.452(6) .
C17 N3 1.455(6) .
C17 C18 1.540(7) .
C17 H17 0.9800 .
C18 N13 1.439(6) .
C18 N4 1.454(6) .
C18 H18 0.9800 .
C19 N5 1.429(6) .
C19 N12 1.462(6) .
C19 C20 1.527(7) .
C19 H19 0.9800 .
C20 N11 1.432(6) .
C20 N6 1.446(6) .
C20 H20 0.9800 .
C21 N10 1.444(6) .
C21 N7 1.460(6) .
C21 C22 1.523(7) .
C21 H21 0.9800 .
C22 N9 1.438(6) .
C22 N8 1.452(6) .
C22 H22 0.9800 .
C23 N1 1.423(6) .
C23 N9 1.471(7) 10_665
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N8 1.431(6) 10_665
C24 N16 1.436(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
N8 C24 1.431(6) 10_665
N9 C23 1.471(7) 10_665
C1S N1S 1.414(10) .
C1S C2S 1.520(9) .
C2S N2S 1.497(9) .
C3S N2S 1.464(10) .
C3S C4S 1.564(10) .
C4S N1S 1.504(10) 10_665
C5S N2S 1.466(10) .
N1S C4S 1.504(10) 10_665
C1S' N1S' 1.491(10) .
C1S' C2S' 1.564(10) .
C2S' N2S' 1.476(10) .
C3S' N2S' 1.478(10) .
C3S' C4S' 1.570(10) .
C4S' N1S' 1.473(11) 10_665
C5S' N2S' 1.465(10) .
N1S' C4S' 1.473(11) 10_665
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O2W H2WA 0.8499 .
O2W H2WB 0.9842 .
O3W H3WB 0.8464 .
O3W H3WA 0.8724 .
O3W H3WB 0.8464 .
O4W H4WA 0.8502 .
O4W H4WB 0.8497 .
O5W H5WA 0.9829 .
O5W H5WB 0.9829 .
O6W H6WA 0.9837 .
O6W H6WB 0.9828 .
O7W H7WB 0.9833 .
O7W H7WC 0.9826 .
O8W H8WA 0.9817 .
O8W H8WB 0.9844 .
O9W H9WB 0.9852 .
O9W H9WA 0.9818 .
O10W H102 0.9824 .
O10W H101 0.9827 .
O11W H111 0.9837 .
O11W H112 0.9830 .
