#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:31:19 +0100 (jue 24 de mar de 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500296.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_4500296
loop_
_publ_author_name
'Lin, Jingxiang'
'Lü, Jian'
'Cao, Minna'
'Cao, Rong'
_publ_section_title
;
 Effects of Cocrystalline Subunits on the Supramolecular Chemistry of
 Me10Q[5]: From Simple Inorganic Anions to Cluster Anions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              778
_journal_paper_doi               10.1021/cg101355d
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C42 H50 K2 N22 O13 S2'
_chemical_formula_weight         1213.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.222(4)
_cell_length_b                   18.009(4)
_cell_length_c                   12.897(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5122.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50841
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2793
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0882
_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)+(0.1287P)²+3.0607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                5939
_reflns_number_total             11737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101355d_si_004.cif
_cod_data_source_block           c
_cod_original_cell_volume        5121.9(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C41 C 0.3259(2) 0.3189(2) 0.7244(3) 0.0275(10) Uani 1 1 d .
H41A H 0.3055 0.3207 0.7884 0.033 Uiso 1 1 calc R
H41B H 0.3556 0.2778 0.7328 0.033 Uiso 1 1 calc R
C42 C 0.3892(2) 0.3270(3) 0.4929(3) 0.0319(11) Uani 1 1 d .
H42A H 0.4050 0.3326 0.4248 0.038 Uiso 1 1 calc R
H42B H 0.4103 0.2842 0.5295 0.038 Uiso 1 1 calc R
C3 C 0.41393(18) 0.3973(3) 0.6689(3) 0.0267(10) Uani 1 1 d .
C4 C 0.42897(19) 0.4823(3) 0.6887(3) 0.0297(10) Uani 1 1 d .
C5 C 0.33928(18) 0.4517(2) 0.7600(3) 0.0238(9) Uani 1 1 d .
C6 C 0.41403(18) 0.4596(3) 0.5082(3) 0.0278(10) Uani 1 1 d .
C7 C 0.4887(2) 0.4986(3) 0.7584(4) 0.0452(14) Uani 1 1 d .
H7A H 0.5221 0.4727 0.7306 0.068 Uiso 1 1 calc R
H7B H 0.4857 0.4813 0.8296 0.068 Uiso 1 1 calc R
H7C H 0.4965 0.5522 0.7593 0.068 Uiso 1 1 calc R
C8 C 0.4629(2) 0.3437(3) 0.7134(4) 0.0455(14) Uani 1 1 d .
H8A H 0.4698 0.3491 0.7895 0.068 Uiso 1 1 calc R
H8B H 0.5005 0.3545 0.6838 0.068 Uiso 1 1 calc R
H8C H 0.4500 0.2927 0.6955 0.068 Uiso 1 1 calc R
C9 C 0.44397(18) 0.5861(3) 0.5564(4) 0.0315(11) Uani 1 1 d .
H9A H 0.4611 0.5847 0.4891 0.038 Uiso 1 1 calc R
H9B H 0.4760 0.6048 0.6101 0.038 Uiso 1 1 calc R
C10 C 0.3698(2) 0.5813(2) 0.7786(3) 0.0284(10) Uani 1 1 d .
H10A H 0.4102 0.6008 0.8069 0.034 Uiso 1 1 calc R
H10B H 0.3450 0.5785 0.8371 0.034 Uiso 1 1 calc R
C11 C 0.3732(2) 0.6791(2) 0.6327(3) 0.0283(10) Uani 1 1 d .
C12 C 0.3199(2) 0.7280(2) 0.5744(3) 0.0263(10) Uani 1 1 d .
C13 C 0.36208(19) 0.6540(2) 0.4521(3) 0.0236(9) Uani 1 1 d .
C14 C 0.2813(2) 0.6486(2) 0.6948(3) 0.0259(10) Uani 1 1 d .
C15 C 0.4237(2) 0.7240(3) 0.6931(4) 0.0433(13) Uani 1 1 d .
H15A H 0.4550 0.6903 0.7262 0.065 Uiso 1 1 calc R
H15B H 0.4072 0.7534 0.7469 0.065 Uiso 1 1 calc R
H15C H 0.4416 0.7573 0.6451 0.065 Uiso 1 1 calc R
C16 C 0.3288(2) 0.8113(2) 0.5803(4) 0.0406(13) Uani 1 1 d .
H16A H 0.3665 0.8245 0.5527 0.061 Uiso 1 1 calc R
H16B H 0.3309 0.8275 0.6532 0.061 Uiso 1 1 calc R
H16C H 0.2946 0.8359 0.5388 0.061 Uiso 1 1 calc R
C17 C 0.2762(2) 0.7310(2) 0.3811(3) 0.0255(10) Uani 1 1 d .
H17A H 0.2956 0.7258 0.3165 0.031 Uiso 1 1 calc R
H17B H 0.2706 0.7847 0.3931 0.031 Uiso 1 1 calc R
C18 C 0.2072(2) 0.7342(2) 0.6063(3) 0.0280(10) Uani 1 1 d .
H18A H 0.2100 0.7878 0.5904 0.034 Uiso 1 1 calc R
H18B H 0.1882 0.7297 0.6716 0.034 Uiso 1 1 calc R
C19 C 0.1638(2) 0.7200(2) 0.4134(3) 0.0265(10) Uani 1 1 d .
C20 C 0.11284(19) 0.6641(3) 0.3605(3) 0.0279(10) Uani 1 1 d .
C21 C 0.2052(2) 0.6392(2) 0.2957(3) 0.0261(10) Uani 1 1 d .
C1 C 0.0501(5) 0.1091(7) 0.4437(7) 0.140(5) Uani 1 1 d .
C23 C 0.0579(2) 0.7029(3) 0.3003(4) 0.0515(15) Uani 1 1 d .
H23A H 0.0275 0.6656 0.2745 0.077 Uiso 1 1 calc R
H23B H 0.0707 0.7301 0.2410 0.077 Uiso 1 1 calc R
H23C H 0.0403 0.7376 0.3468 0.077 Uiso 1 1 calc R
C24 C 0.12654(18) 0.6471(2) 0.5428(3) 0.0229(9) Uani 1 1 d .
C25 C 0.1199(2) 0.5642(2) 0.2172(3) 0.0306(11) Uani 1 1 d .
H25A H 0.0776 0.5783 0.1914 0.037 Uiso 1 1 calc R
H25B H 0.1432 0.5639 0.1566 0.037 Uiso 1 1 calc R
C26 C 0.05188(18) 0.5653(3) 0.4448(4) 0.0314(11) Uani 1 1 d .
H26A H 0.0356 0.5633 0.5128 0.038 Uiso 1 1 calc R
H26B H 0.0179 0.5786 0.3909 0.038 Uiso 1 1 calc R
C27 C 0.07277(19) 0.4598(3) 0.3188(3) 0.0291(10) Uani 1 1 d .
C28 C 0.09582(19) 0.3782(3) 0.3433(3) 0.0270(10) Uani 1 1 d .
C29 C 0.16345(19) 0.4400(2) 0.2454(3) 0.0252(10) Uani 1 1 d .
C30 C 0.09260(18) 0.4440(3) 0.5000(3) 0.0293(11) Uani 1 1 d .
C31 C 0.0105(2) 0.4655(3) 0.2535(4) 0.0448(14) Uani 1 1 d .
H31A H -0.0199 0.4409 0.2903 0.067 Uiso 1 1 calc R
H31B H 0.0120 0.4415 0.1857 0.067 Uiso 1 1 calc R
H31C H -0.0003 0.5179 0.2426 0.067 Uiso 1 1 calc R
C32 C 0.0529(2) 0.3164(3) 0.3019(4) 0.0475(14) Uani 1 1 d .
H32A H 0.0718 0.2682 0.3200 0.071 Uiso 1 1 calc R
H32B H 0.0442 0.3206 0.2257 0.071 Uiso 1 1 calc R
H32C H 0.0150 0.3205 0.3331 0.071 Uiso 1 1 calc R
C33 C 0.1902(2) 0.3106(2) 0.2910(3) 0.0277(10) Uani 1 1 d .
H33A H 0.1636 0.2663 0.2828 0.033 Uiso 1 1 calc R
H33B H 0.2109 0.3144 0.2276 0.033 Uiso 1 1 calc R
C34 C 0.1256(2) 0.3146(3) 0.5227(3) 0.0325(11) Uani 1 1 d .
H34A H 0.1097 0.3203 0.5907 0.039 Uiso 1 1 calc R
H34B H 0.1072 0.2692 0.4889 0.039 Uiso 1 1 calc R
C35 C 0.2268(2) 0.2606(2) 0.4767(3) 0.0294(10) Uani 1 1 d .
C36 C 0.2921(2) 0.2640(2) 0.5401(3) 0.0276(10) Uani 1 1 d .
C37 C 0.2924(2) 0.3272(2) 0.3806(3) 0.0249(10) Uani 1 1 d .
C38 C 0.2223(2) 0.3255(2) 0.6347(3) 0.0252(10) Uani 1 1 d .
C39 C 0.3222(3) 0.1899(3) 0.5622(4) 0.0461(14) Uani 1 1 d .
H39A H 0.3262 0.1647 0.4962 0.069 Uiso 1 1 calc R
H39B H 0.2975 0.1595 0.6037 0.069 Uiso 1 1 calc R
H39C H 0.3625 0.1973 0.6012 0.069 Uiso 1 1 calc R
C2 C 0.4678(3) 0.1249(4) 0.5076(5) 0.0640(19) Uani 1 1 d .
C40 C 0.2007(3) 0.1841(2) 0.4568(4) 0.0442(14) Uani 1 1 d .
H40A H 0.1595 0.1880 0.4199 0.066 Uiso 1 1 calc R
H40B H 0.1993 0.1585 0.5236 0.066 Uiso 1 1 calc R
H40C H 0.2261 0.1558 0.4141 0.066 Uiso 1 1 calc R
C22 C 0.1504(2) 0.8019(3) 0.3976(4) 0.0430(13) Uani 1 1 d .
H22A H 0.1111 0.8135 0.4208 0.064 Uiso 1 1 calc R
H22B H 0.1492 0.8142 0.3233 0.064 Uiso 1 1 calc R
H22C H 0.1822 0.8311 0.4382 0.064 Uiso 1 1 calc R
N21 N 0.39368(15) 0.6382(2) 0.5471(3) 0.0280(9) Uani 1 1 d .
N22 N 0.34155(16) 0.63306(19) 0.7016(3) 0.0269(8) Uani 1 1 d .
N3 N 0.26759(16) 0.70449(19) 0.6246(3) 0.0274(8) Uani 1 1 d .
N4 N 0.31653(16) 0.70175(19) 0.4667(3) 0.0258(8) Uani 1 1 d .
N5 N 0.21729(17) 0.6964(2) 0.3645(3) 0.0283(9) Uani 1 1 d .
N6 N 0.16760(17) 0.69923(19) 0.5224(3) 0.0278(8) Uani 1 1 d .
N7 N 0.09688(16) 0.6233(2) 0.4493(3) 0.0297(9) Uani 1 1 d .
N8 N 0.14549(16) 0.61976(19) 0.2915(3) 0.0276(9) Uani 1 1 d .
N9 N 0.11998(16) 0.4899(2) 0.2606(3) 0.0278(9) Uani 1 1 d .
N10 N 0.07330(16) 0.4924(2) 0.4216(3) 0.0304(9) Uani 1 1 d .
N11 N 0.10643(17) 0.3784(2) 0.4573(3) 0.0314(9) Uani 1 1 d .
N12 N 0.15235(17) 0.37553(19) 0.2963(3) 0.0286(9) Uani 1 1 d .
N13 N 0.23537(17) 0.2989(2) 0.3796(3) 0.0287(9) Uani 1 1 d .
N14 N 0.19058(17) 0.3047(2) 0.5416(3) 0.0293(9) Uani 1 1 d .
N15 N 0.28083(16) 0.30216(19) 0.6363(3) 0.0258(8) Uani 1 1 d .
N16 N 0.32560(17) 0.3107(2) 0.4743(3) 0.0309(9) Uani 1 1 d .
N17 N 0.40383(17) 0.3940(2) 0.5550(3) 0.0302(9) Uani 1 1 d .
N18 N 0.35821(16) 0.3875(2) 0.7162(3) 0.0285(9) Uani 1 1 d .
N19 N 0.37726(15) 0.5075(2) 0.7393(3) 0.0268(8) Uani 1 1 d .
N20 N 0.42862(16) 0.5115(2) 0.5836(3) 0.0303(9) Uani 1 1 d .
N2 N 0.0826(5) 0.0693(8) 0.4016(11) 0.260(8) Uani 1 1 d .
N1 N 0.4322(4) 0.4247(5) 0.9795(7) 0.130(3) Uani 1 1 d .
O9 O 0.41231(14) 0.46982(18) 0.4138(2) 0.0356(8) Uani 1 1 d .
O8 O 0.31200(14) 0.35920(17) 0.3082(2) 0.0323(7) Uani 1 1 d .
O7 O 0.20517(13) 0.44934(16) 0.1934(2) 0.0299(7) Uani 1 1 d .
O6 O 0.24155(14) 0.61220(17) 0.2423(2) 0.0351(8) Uani 1 1 d .
O10 O 0.37282(14) 0.63028(17) 0.3674(2) 0.0324(8) Uani 1 1 d .
O5 O 0.29646(13) 0.45713(16) 0.8093(2) 0.0318(7) Uani 1 1 d .
O1 O 0.20105(14) 0.35683(16) 0.7054(2) 0.0307(7) Uani 1 1 d .
O2 O 0.09506(14) 0.45759(19) 0.5937(2) 0.0381(8) Uani 1 1 d .
O3 O 0.11652(15) 0.62621(18) 0.6292(2) 0.0371(8) Uani 1 1 d .
O4 O 0.24569(14) 0.61868(16) 0.7475(2) 0.0330(8) Uani 1 1 d .
S2 S 0.48755(9) 0.68646(12) 0.96200(15) 0.0806(6) Uani 1 1 d .
S1 S 0.00660(12) 0.16059(16) 0.48889(17) 0.1066(9) Uani 1 1 d .
K1 K 0.17310(5) 0.49894(6) 0.76492(9) 0.0421(3) Uani 1 1 d .
K2 K 0.32568(5) 0.50350(6) 0.24921(9) 0.0429(3) Uani 1 1 d .
O2W O 0.3357(4) 0.5067(3) 0.0434(5) 0.054(2) Uani 0.50 1 d P
O3W O 0.2528(6) 0.5027(10) 0.4919(11) 0.172(8) Uani 0.50 1 d P
O1W O 0.1980(5) 0.5277(5) -0.0102(5) 0.090(4) Uani 0.50 1 d P
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N18 C41 N15 115.1(3) . .
N16 C42 N17 114.1(3) . .
N18 C3 N17 112.5(3) . .
N18 C3 C8 111.9(4) . .
N17 C3 C8 111.7(4) . .
N18 C3 C4 102.9(3) . .
N17 C3 C4 101.9(3) . .
C8 C3 C4 115.4(4) . .
N20 C4 N19 113.0(4) . .
N20 C4 C7 112.4(4) . .
N19 C4 C7 110.5(4) . .
N20 C4 C3 102.8(3) . .
N19 C4 C3 102.2(3) . .
C7 C4 C3 115.4(4) . .
O5 C5 N19 126.2(4) . .
O5 C5 N18 125.7(4) . .
N19 C5 N18 108.2(3) . .
O9 C6 N17 125.8(4) . .
O9 C6 N20 125.6(4) . .
N17 C6 N20 108.6(4) . .
N20 C9 N21 114.8(3) . .
N19 C10 N22 114.3(3) . .
N21 C11 N22 113.3(4) . .
N21 C11 C15 112.4(4) . .
N22 C11 C15 111.9(4) . .
N21 C11 C12 101.9(3) . .
N22 C11 C12 102.5(3) . .
C15 C11 C12 114.1(4) . .
N4 C12 N3 112.2(3) . .
N4 C12 C16 111.1(4) . .
N3 C12 C16 111.7(4) . .
N4 C12 C11 102.6(3) . .
N3 C12 C11 102.5(3) . .
C16 C12 C11 116.1(4) . .
O10 C13 N4 125.1(4) . .
O10 C13 N21 126.4(4) . .
N4 C13 N21 108.5(4) . .
O4 C14 N22 124.8(4) . .
O4 C14 N3 125.8(4) . .
N22 C14 N3 109.3(4) . .
N4 C17 N5 115.2(3) . .
N3 C18 N6 115.4(3) . .
N6 C19 N5 112.8(3) . .
N6 C19 C22 111.7(4) . .
N5 C19 C22 112.2(4) . .
N6 C19 C20 101.8(3) . .
N5 C19 C20 101.6(3) . .
C22 C19 C20 115.9(4) . .
N7 C20 N8 113.3(4) . .
N7 C20 C23 112.1(4) . .
N8 C20 C23 111.5(4) . .
N7 C20 C19 102.2(3) . .
N8 C20 C19 103.0(3) . .
C23 C20 C19 114.0(4) . .
O6 C21 N5 125.0(4) . .
O6 C21 N8 125.5(4) . .
N5 C21 N8 109.4(4) . .
N2 C1 S1 175.7(14) . .
O3 C24 N6 126.3(4) . .
O3 C24 N7 125.8(4) . .
N6 C24 N7 107.9(4) . .
N9 C25 N8 113.6(3) . .
N10 C26 N7 115.0(3) . .
N10 C27 N9 113.1(4) . .
N10 C27 C31 112.4(4) . .
N9 C27 C31 110.4(4) . .
N10 C27 C28 103.2(3) . .
N9 C27 C28 102.3(3) . .
C31 C27 C28 115.0(4) . .
N11 C28 N12 112.2(3) . .
N11 C28 C32 111.8(4) . .
N12 C28 C32 111.3(4) . .
N11 C28 C27 102.0(3) . .
N12 C28 C27 102.9(3) . .
C32 C28 C27 116.0(4) . .
O7 C29 N9 126.3(4) . .
O7 C29 N12 125.0(4) . .
N9 C29 N12 108.7(4) . .
O2 C30 N11 126.1(4) . .
O2 C30 N10 125.0(4) . .
N11 C30 N10 108.8(4) . .
N13 C33 N12 115.7(3) . .
N14 C34 N11 114.1(3) . .
N13 C35 N14 111.8(4) . .
N13 C35 C40 112.1(4) . .
N14 C35 C40 111.5(4) . .
N13 C35 C36 102.5(3) . .
N14 C35 C36 102.5(3) . .
C40 C35 C36 115.8(4) . .
N16 C36 N15 111.9(3) . .
N16 C36 C39 112.0(4) . .
N15 C36 C39 112.0(4) . .
N16 C36 C35 102.9(3) . .
N15 C36 C35 102.4(3) . .
C39 C36 C35 115.0(4) . .
O8 C37 N13 126.0(4) . .
O8 C37 N16 124.9(4) . .
N13 C37 N16 109.0(4) . .
O1 C38 N15 126.1(4) . .
O1 C38 N14 125.4(4) . .
N15 C38 N14 108.4(4) . .
N1 C2 S2 177.7(7) 4_565 2_646
C13 N21 C11 113.8(4) . .
C13 N21 C9 120.9(4) . .
C11 N21 C9 125.2(4) . .
C14 N22 C10 121.1(3) . .
C14 N22 C11 112.9(4) . .
C10 N22 C11 125.7(4) . .
C14 N3 C18 120.8(4) . .
C14 N3 C12 112.6(4) . .
C18 N3 C12 126.6(4) . .
C13 N4 C17 122.1(3) . .
C13 N4 C12 112.7(3) . .
C17 N4 C12 124.5(3) . .
C21 N5 C17 121.7(4) . .
C21 N5 C19 113.0(4) . .
C17 N5 C19 125.2(3) . .
C24 N6 C19 114.1(4) . .
C24 N6 C18 121.0(3) . .
C19 N6 C18 124.7(4) . .
C24 N7 C20 113.6(4) . .
C24 N7 C26 121.2(4) . .
C20 N7 C26 125.1(4) . .
C21 N8 C25 120.2(4) . .
C21 N8 C20 112.9(4) . .
C25 N8 C20 126.7(4) . .
C29 N9 C25 121.7(4) . .
C29 N9 C27 113.4(4) . .
C25 N9 C27 124.9(4) . .
C30 N10 C26 120.7(4) . .
C30 N10 C27 112.7(4) . .
C26 N10 C27 126.4(4) . .
C30 N11 C34 121.1(4) . .
C30 N11 C28 113.2(4) . .
C34 N11 C28 125.5(4) . .
C29 N12 C33 121.5(3) . .
C29 N12 C28 112.6(4) . .
C33 N12 C28 125.5(4) . .
C37 N13 C33 120.6(3) . .
C37 N13 C35 112.8(4) . .
C33 N13 C35 126.6(4) . .
C38 N14 C34 120.7(4) . .
C38 N14 C35 113.0(4) . .
C34 N14 C35 125.3(4) . .
C38 N15 C41 120.8(3) . .
C38 N15 C36 113.2(4) . .
C41 N15 C36 125.9(4) . .
C37 N16 C42 121.1(4) . .
C37 N16 C36 112.3(4) . .
C42 N16 C36 125.6(4) . .
C6 N17 C3 113.5(4) . .
C6 N17 C42 120.9(4) . .
C3 N17 C42 125.5(4) . .
C5 N18 C41 120.7(3) . .
C5 N18 C3 112.9(4) . .
C41 N18 C3 126.3(4) . .
C5 N19 C10 120.8(3) . .
C5 N19 C4 113.5(4) . .
C10 N19 C4 125.1(4) . .
C6 N20 C9 120.7(4) . .
C6 N20 C4 113.1(4) . .
C9 N20 C4 126.2(4) . .
C1 N2 K1 166.2(13) . 4_565
C6 O9 K2 137.0(3) . .
C37 O8 K2 136.3(3) . .
C29 O7 K2 131.3(3) . .
C21 O6 K2 140.4(3) . .
C13 O10 K2 130.8(3) . .
C5 O5 K1 136.0(3) . .
C38 O1 K1 139.3(3) . .
C30 O2 K1 142.7(3) . .
C24 O3 K1 130.1(3) . .
C14 O4 K1 145.3(3) . .
O4 K1 O2 118.21(10) . .
O4 K1 O1 123.75(10) . .
O2 K1 O1 70.48(10) . .
O4 K1 O5 70.02(9) . .
O2 K1 O5 126.28(10) . .
O1 K1 O5 64.21(9) . .
O4 K1 O1W 84.3(2) . 1_556
O2 K1 O1W 150.4(2) . 1_556
O1 K1 O1W 114.66(16) . 1_556
O5 K1 O1W 77.7(2) . 1_556
O4 K1 O3 64.20(9) . .
O2 K1 O3 64.36(10) . .
O1 K1 O3 128.70(9) . .
O5 K1 O3 129.36(9) . .
O1W K1 O3 116.61(16) 1_556 .
O4 K1 N2 142.9(3) . 4_566
O2 K1 N2 87.7(3) . 4_566
O1 K1 N2 88.5(3) . 4_566
O5 K1 N2 117.45(19) . 4_566
O1W K1 N2 64.0(4) 1_556 4_566
O3 K1 N2 111.98(19) . 4_566
O2W K2 O6 95.35(18) . .
O2W K2 O8 108.68(15) . .
O6 K2 O8 126.69(10) . .
O2W K2 O9 129.1(2) . .
O6 K2 O9 126.92(10) . .
O8 K2 O9 70.56(10) . .
O2W K2 O7 87.0(2) . .
O6 K2 O7 67.40(9) . .
O8 K2 O7 67.24(9) . .
O9 K2 O7 131.61(10) . .
O2W K2 O10 115.95(16) . .
O6 K2 O10 69.31(10) . .
O8 K2 O10 130.82(10) . .
O9 K2 O10 65.85(10) . .
O7 K2 O10 132.43(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C41 N18 1.440(5) .
C41 N15 1.451(5) .
C42 N16 1.435(6) .
C42 N17 1.463(6) .
C3 N18 1.457(5) .
C3 N17 1.460(5) .
C3 C8 1.514(6) .
C3 C4 1.581(7) .
C4 N20 1.453(5) .
C4 N19 1.461(5) .
C4 C7 1.537(6) .
C5 O5 1.212(5) .
C5 N19 1.360(5) .
C5 N18 1.375(5) .
C6 O9 1.228(5) .
C6 N17 1.357(6) .
C6 N20 1.359(6) .
C9 N20 1.441(6) .
C9 N21 1.453(6) .
C10 N19 1.439(5) .
C10 N22 1.448(5) .
C11 N21 1.447(5) .
C11 N22 1.458(5) .
C11 C15 1.517(6) .
C11 C12 1.589(6) .
C12 N4 1.460(5) .
C12 N3 1.462(5) .
C12 C16 1.514(6) .
C13 O10 1.223(5) .
C13 N4 1.359(5) .
C13 N21 1.365(5) .
C14 O4 1.228(5) .
C14 N22 1.361(6) .
C14 N3 1.363(5) .
C17 N4 1.434(5) .
C17 N5 1.441(6) .
C18 N3 1.437(6) .
C18 N6 1.452(5) .
C19 N6 1.446(5) .
C19 N5 1.475(5) .
C19 C22 1.514(6) .
C19 C20 1.604(6) .
C20 N7 1.442(5) .
C20 N8 1.455(5) .
C20 C23 1.531(6) .
C21 O6 1.226(5) .
C21 N5 1.365(5) .
C21 N8 1.366(6) .
C1 N2 1.195(14) .
C1 S1 1.506(13) .
C24 O3 1.222(5) .
C24 N6 1.357(5) .
C24 N7 1.370(5) .
C25 N9 1.449(5) .
C25 N8 1.452(5) .
C26 N10 1.440(6) .
C26 N7 1.442(6) .
C27 N10 1.449(5) .
C27 N9 1.467(5) .
C27 C31 1.532(6) .
C27 C28 1.575(6) .
C28 N11 1.460(5) .
C28 N12 1.461(5) .
C28 C32 1.520(6) .
C29 O7 1.221(5) .
C29 N9 1.352(5) .
C29 N12 1.371(5) .
C30 O2 1.228(5) .
C30 N11 1.355(6) .
C30 N10 1.363(6) .
C33 N13 1.441(5) .
C33 N12 1.447(5) .
C34 N14 1.446(6) .
C34 N11 1.458(6) .
C35 N13 1.462(5) .
C35 N14 1.465(5) .
C35 C40 1.504(6) .
C35 C36 1.577(7) .
C36 N16 1.463(5) .
C36 N15 1.466(5) .
C36 C39 1.503(6) .
C37 O8 1.222(5) .
C37 N13 1.365(6) .
C37 N16 1.368(5) .
C38 O1 1.216(5) .
C38 N15 1.364(5) .
C38 N14 1.368(5) .
C2 N1 1.218(10) 4_565
C2 S2 1.508(9) 2_646
N2 K1 3.089(11) 4_565
N1 C2 1.218(10) 4_566
O9 K2 2.752(3) .
O8 K2 2.735(3) .
O7 K2 2.858(3) .
O6 K2 2.701(3) .
O10 K2 2.871(3) .
O5 K1 2.832(3) .
O1 K1 2.765(3) .
O2 K1 2.737(3) .
O3 K1 3.059(4) .
O4 K1 2.719(3) .
S2 C2 1.508(9) 2_656
K1 O1W 2.931(7) 1_556
K1 N2 3.089(11) 4_566
K2 O2W 2.691(6) .
O1W K1 2.931(7) 1_554
