#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501423.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_4501423
loop_
_publ_author_name
'Chen, Kai'
'Feng, Xing'
'Liang, Li-Li'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline
 Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5712
_journal_paper_doi               10.1021/cg201272e
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C30 H38 Ca N20 O14, 3(C6 H5 N O3), 2Cl, 7(H2 O)'
_chemical_formula_sum            'C48 H67 Ca Cl2 N23 O30'
_chemical_formula_weight         1557.23
_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                 96.364(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7590(10)
_cell_length_b                   27.934(3)
_cell_length_c                   21.294(2)
_cell_measurement_temperature    223(2)
_cell_volume                     6360.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56980
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         12309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+55.4907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3134
_reflns_number_gt                10061
_reflns_number_total             12309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201272e_si_002.cif
_cod_data_source_block           complex05
_cod_original_cell_volume        6360.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501423
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.2673(4) 0.39353(16) 0.2402(2) 0.0319(10) Uani 1 1 d . . .
O2W O 0.1622(4) 0.29785(17) 0.2565(2) 0.0348(10) Uani 1 1 d . . .
O3W O 0.4778(4) 0.30198(17) 0.4042(2) 0.0358(10) Uani 1 1 d . . .
O4W O 1.3747(4) 0.3966(2) 0.4129(2) 0.0444(12) Uani 1 1 d . . .
Ca1 Ca 0.32281(11) 0.33548(5) 0.32816(6) 0.0284(3) Uani 1 1 d . . .
Cl1 Cl 1.1136(4) 0.42484(11) 0.63002(13) 0.1118(14) Uani 1 1 d . . .
Cl2 Cl 1.3260(4) 0.48345(15) 0.31490(17) 0.0521(13) Uani 0.530(7) 1 d P A 1
Cl3 Cl 1.1761(9) 0.56621(17) 0.3192(4) 0.119(4) Uani 0.470(7) 1 d P A 2
C1 C 0.5893(5) 0.4010(2) 0.2773(3) 0.0262(12) Uani 1 1 d . . .
C2 C 0.7526(5) 0.4493(2) 0.2469(3) 0.0242(12) Uani 1 1 d . . .
H2 H 0.7402 0.4841 0.2393 0.029 Uiso 1 1 calc R . .
C3 C 0.6960(5) 0.4184(2) 0.1898(3) 0.0261(12) Uani 1 1 d . . .
H3 H 0.6680 0.4386 0.1527 0.031 Uiso 1 1 calc R . .
C4 C 0.9094(5) 0.4000(2) 0.2140(3) 0.0244(12) Uani 1 1 d . . .
C5 C 0.5109(5) 0.3603(2) 0.1783(3) 0.0260(12) Uani 1 1 d . . .
H5A H 0.4990 0.3701 0.1338 0.031 Uiso 1 1 calc R . .
H5B H 0.4291 0.3612 0.1944 0.031 Uiso 1 1 calc R . .
C6 C 0.7996(5) 0.3549(2) 0.1251(3) 0.0285(13) Uani 1 1 d . . .
H6A H 0.8838 0.3537 0.1117 0.034 Uiso 1 1 calc R . .
H6B H 0.7431 0.3674 0.0897 0.034 Uiso 1 1 calc R . .
C7 C 0.5217(5) 0.2790(2) 0.2244(3) 0.0260(12) Uani 1 1 d . . .
C8 C 0.6318(5) 0.2898(2) 0.1362(3) 0.0281(13) Uani 1 1 d . . .
H8 H 0.5889 0.2923 0.0927 0.034 Uiso 1 1 calc R . .
C9 C 0.6459(5) 0.2365(2) 0.1577(3) 0.0285(13) Uani 1 1 d . . .
H9 H 0.6077 0.2143 0.1248 0.034 Uiso 1 1 calc R . .
C10 C 0.8459(5) 0.2705(2) 0.1551(3) 0.0279(13) Uani 1 1 d . . .
C11 C 0.5601(6) 0.1931(2) 0.2495(3) 0.0314(14) Uani 1 1 d . . .
H11A H 0.4809 0.1958 0.2680 0.038 Uiso 1 1 calc R . .
H11B H 0.5533 0.1657 0.2206 0.038 Uiso 1 1 calc R . .
C12 C 0.8421(6) 0.1862(2) 0.1876(3) 0.0294(13) Uani 1 1 d . . .
H12A H 0.9237 0.1852 0.1711 0.035 Uiso 1 1 calc R . .
H12B H 0.7919 0.1597 0.1683 0.035 Uiso 1 1 calc R . .
C13 C 0.6469(6) 0.1942(2) 0.3613(3) 0.0331(14) Uani 1 1 d . . .
C14 C 0.7724(6) 0.1561(2) 0.2923(3) 0.0300(13) Uani 1 1 d . . .
H14 H 0.7515 0.1234 0.2767 0.036 Uiso 1 1 calc R . .
C15 C 0.8412(6) 0.1552(2) 0.3596(3) 0.0298(13) Uani 1 1 d . . .
H15 H 0.8582 0.1220 0.3743 0.036 Uiso 1 1 calc R . .
C16 C 0.9703(5) 0.1908(2) 0.2913(3) 0.0261(12) Uani 1 1 d . . .
C17 C 0.7775(6) 0.1856(2) 0.4643(3) 0.0318(14) Uani 1 1 d . . .
H17A H 0.8228 0.1578 0.4830 0.038 Uiso 1 1 calc R . .
H17B H 0.6967 0.1872 0.4814 0.038 Uiso 1 1 calc R . .
C18 C 1.0616(6) 0.1867(3) 0.4022(3) 0.0329(14) Uani 1 1 d . . .
H18A H 1.0647 0.1585 0.4297 0.039 Uiso 1 1 calc R . .
H18B H 1.1398 0.1878 0.3826 0.039 Uiso 1 1 calc R . .
C19 C 0.7921(6) 0.2693(3) 0.5001(3) 0.0329(15) Uani 1 1 d . . .
C20 C 0.9855(6) 0.2317(2) 0.4956(3) 0.0306(14) Uani 1 1 d . . .
H20 H 1.0175 0.2081 0.5282 0.037 Uiso 1 1 calc R . .
C21 C 1.0084(5) 0.2829(2) 0.5194(3) 0.0268(13) Uani 1 1 d . . .
H21 H 1.0527 0.2831 0.5627 0.032 Uiso 1 1 calc R . .
C22 C 1.1174(5) 0.2711(2) 0.4309(3) 0.0263(13) Uani 1 1 d . . .
C23 C 0.8536(6) 0.3514(2) 0.5347(3) 0.0321(14) Uani 1 1 d . . .
H23A H 0.9151 0.3623 0.5691 0.039 Uiso 1 1 calc R . .
H23B H 0.7713 0.3518 0.5504 0.039 Uiso 1 1 calc R . .
C24 C 1.1374(5) 0.3510(2) 0.4799(3) 0.0261(12) Uani 1 1 d . . .
H24A H 1.2197 0.3511 0.4642 0.031 Uiso 1 1 calc R . .
H24B H 1.1493 0.3601 0.5247 0.031 Uiso 1 1 calc R . .
C25 C 0.7436(5) 0.3985(2) 0.4474(3) 0.0293(13) Uani 1 1 d . . .
C26 C 0.9594(5) 0.4133(2) 0.4711(3) 0.0287(13) Uani 1 1 d . . .
H26 H 0.9918 0.4324 0.5085 0.034 Uiso 1 1 calc R . .
C27 C 0.9078(5) 0.4453(2) 0.4150(3) 0.0278(13) Uani 1 1 d . . .
H27 H 0.9229 0.4796 0.4247 0.033 Uiso 1 1 calc R . .
C28 C 1.0652(5) 0.3966(2) 0.3834(3) 0.0254(12) Uani 1 1 d . . .
C29 C 0.6861(5) 0.4547(2) 0.3596(3) 0.0261(12) Uani 1 1 d . . .
H29A H 0.7069 0.4886 0.3551 0.031 Uiso 1 1 calc R . .
H29B H 0.6022 0.4531 0.3733 0.031 Uiso 1 1 calc R . .
C30 C 0.9744(5) 0.4551(2) 0.3035(3) 0.0264(12) Uani 1 1 d . . .
H30A H 0.9547 0.4888 0.3101 0.032 Uiso 1 1 calc R . .
H30B H 1.0582 0.4536 0.2897 0.032 Uiso 1 1 calc R . .
N1 N 0.6836(4) 0.43159(19) 0.2978(2) 0.0273(11) Uani 1 1 d . . .
N2 N 0.5923(4) 0.39413(19) 0.2131(2) 0.0269(11) Uani 1 1 d . . .
N3 N 0.8849(4) 0.43575(18) 0.2540(2) 0.0242(10) Uani 1 1 d . . .
N4 N 0.8005(4) 0.3874(2) 0.1774(2) 0.0277(11) Uani 1 1 d . . .
N5 N 0.5575(5) 0.3117(2) 0.1821(2) 0.0292(11) Uani 1 1 d . . .
N6 N 0.5789(5) 0.2366(2) 0.2133(2) 0.0307(11) Uani 1 1 d . . .
N7 N 0.7610(5) 0.3066(2) 0.1392(2) 0.0310(12) Uani 1 1 d . . .
N8 N 0.7814(5) 0.2306(2) 0.1687(2) 0.0301(11) Uani 1 1 d . . .
N9 N 0.6595(5) 0.1840(2) 0.2996(2) 0.0327(12) Uani 1 1 d . . .
N10 N 0.7556(5) 0.1790(2) 0.3969(3) 0.0353(13) Uani 1 1 d . . .
N11 N 0.8606(5) 0.1791(2) 0.2553(2) 0.0301(11) Uani 1 1 d . . .
N12 N 0.9586(5) 0.1815(2) 0.3532(3) 0.0335(12) Uani 1 1 d . . .
N13 N 0.8488(5) 0.2290(2) 0.4828(3) 0.0350(13) Uani 1 1 d . . .
N14 N 0.8832(5) 0.3024(2) 0.5186(2) 0.0333(12) Uani 1 1 d . . .
N15 N 1.0542(5) 0.22870(19) 0.4404(2) 0.0296(11) Uani 1 1 d . . .
N16 N 1.0857(5) 0.30316(19) 0.4744(2) 0.0283(11) Uani 1 1 d . . .
N17 N 0.8522(5) 0.3847(2) 0.4828(3) 0.0375(13) Uani 1 1 d . . .
N18 N 0.7732(4) 0.43421(18) 0.4078(2) 0.0247(10) Uani 1 1 d . . .
N19 N 1.0584(5) 0.3864(2) 0.4452(2) 0.0279(11) Uani 1 1 d . . .
N20 N 0.9753(4) 0.42973(19) 0.3632(2) 0.0267(11) Uani 1 1 d . . .
O1 O 0.5140(4) 0.38331(17) 0.3091(2) 0.0325(10) Uani 1 1 d . . .
O2 O 0.4502(4) 0.28586(17) 0.2638(2) 0.0316(10) Uani 1 1 d . . .
O3 O 0.5573(4) 0.21179(17) 0.3818(2) 0.0347(10) Uani 1 1 d . . .
O4 O 0.6795(4) 0.27513(19) 0.5019(2) 0.0411(12) Uani 1 1 d . . .
O5 O 0.6385(4) 0.38316(17) 0.4519(2) 0.0354(10) Uani 1 1 d . . .
O6 O 1.0122(4) 0.38110(16) 0.20990(19) 0.0298(9) Uani 1 1 d . . .
O7 O 0.9601(4) 0.27397(17) 0.1554(2) 0.0339(10) Uani 1 1 d . . .
O8 O 1.0644(4) 0.20796(17) 0.2713(2) 0.0331(10) Uani 1 1 d . . .
O9 O 1.1893(4) 0.27712(16) 0.39088(19) 0.0320(10) Uani 1 1 d . . .
O10 O 1.1373(4) 0.37871(17) 0.34906(19) 0.0311(10) Uani 1 1 d . . .
C31 C 1.4954(7) 0.5379(3) 0.1991(3) 0.050(2) Uani 1 1 d . . .
C32 C 1.4323(8) 0.5067(3) 0.1558(4) 0.056(2) Uani 1 1 d . . .
H32 H 1.4051 0.4769 0.1697 0.067 Uiso 1 1 calc R . .
C33 C 1.4091(8) 0.5187(3) 0.0933(4) 0.053(2) Uani 1 1 d . . .
H33 H 1.3669 0.4972 0.0643 0.063 Uiso 1 1 calc R . .
C34 C 1.4488(6) 0.5627(2) 0.0732(3) 0.0362(15) Uani 1 1 d . . .
C35 C 1.5074(8) 0.5946(3) 0.1153(4) 0.051(2) Uani 1 1 d . . .
H35 H 1.5317 0.6249 0.1018 0.062 Uiso 1 1 calc R . .
C36 C 1.5299(9) 0.5817(3) 0.1771(4) 0.059(2) Uani 1 1 d . . .
H36 H 1.5708 0.6036 0.2059 0.070 Uiso 1 1 calc R . .
C37 C 1.3238(6) 0.2339(3) 0.0871(3) 0.0397(17) Uani 1 1 d . . .
C38 C 1.3675(7) 0.2474(3) 0.0309(4) 0.0453(18) Uani 1 1 d . . .
H38 H 1.4052 0.2246 0.0066 0.054 Uiso 1 1 calc R . .
C39 C 1.3560(7) 0.2930(3) 0.0110(4) 0.0481(19) Uani 1 1 d . . .
H39 H 1.3858 0.3021 -0.0271 0.058 Uiso 1 1 calc R . .
C40 C 1.2994(6) 0.3273(3) 0.0473(4) 0.0442(18) Uani 1 1 d . . .
C41 C 1.2518(6) 0.3140(3) 0.1037(3) 0.0445(18) Uani 1 1 d . . .
H41 H 1.2132 0.3366 0.1278 0.053 Uiso 1 1 calc R . .
C42 C 1.2633(6) 0.2668(3) 0.1228(4) 0.049(2) Uani 1 1 d . . .
H42 H 1.2305 0.2568 0.1598 0.059 Uiso 1 1 calc R . .
C43 C 0.9830(8) 0.5407(3) 0.1617(4) 0.053(2) Uani 1 1 d . . .
C44 C 1.0739(7) 0.5043(2) 0.1625(4) 0.0402(16) Uani 1 1 d . . .
H44 H 1.1430 0.5044 0.1937 0.048 Uiso 1 1 calc R . .
C45 C 1.0615(7) 0.4690(3) 0.1181(4) 0.0415(16) Uani 1 1 d . . .
H45 H 1.1215 0.4445 0.1187 0.050 Uiso 1 1 calc R . .
C46 C 0.9605(7) 0.4694(2) 0.0723(4) 0.0413(16) Uani 1 1 d . . .
C47 C 0.8720(8) 0.5055(3) 0.0697(4) 0.056(2) Uani 1 1 d . . .
H47 H 0.8041 0.5055 0.0379 0.068 Uiso 1 1 calc R . .
C48 C 0.8842(8) 0.5411(3) 0.1139(5) 0.063(2) Uani 1 1 d . . .
H48 H 0.8253 0.5660 0.1119 0.075 Uiso 1 1 calc R . .
N21 N 1.4245(5) 0.5756(2) 0.0073(3) 0.0409(14) Uani 1 1 d . . .
N22 N 1.2926(6) 0.3762(3) 0.0276(4) 0.0589(19) Uani 1 1 d . . .
N23 N 0.9476(6) 0.4312(2) 0.0258(3) 0.0457(15) Uani 1 1 d . . .
C076 O 0.8633(6) 0.4348(2) -0.0191(3) 0.0673(17) Uani 1 1 d . . .
O11 O 1.5171(7) 0.5245(3) 0.2596(3) 0.086(3) Uani 1 1 d . . .
H11 H 1.5559 0.5459 0.2804 0.129 Uiso 1 1 calc R . .
O12 O 1.4374(5) 0.61739(19) -0.0086(3) 0.0501(13) Uani 1 1 d . . .
O13 O 1.3932(6) 0.5445(2) -0.0313(3) 0.0592(15) Uani 1 1 d . . .
O14 O 1.3372(6) 0.1881(2) 0.1052(3) 0.0591(16) Uani 1 1 d . . .
H14A H 1.3069 0.1843 0.1391 0.089 Uiso 1 1 calc R . .
O15 O 1.2856(6) 0.3838(3) -0.0291(3) 0.077(2) Uani 1 1 d . . .
O16 O 1.2963(6) 0.4078(2) 0.0693(3) 0.0673(18) Uani 1 1 d . . .
O17 O 0.9879(7) 0.5762(2) 0.2052(3) 0.0700(18) Uani 1 1 d . . .
H17 H 1.0502 0.5723 0.2314 0.105 Uiso 1 1 calc R . .
O18 O 1.0174(5) 0.39656(19) 0.0319(3) 0.0550(14) 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'
Ca Ca 0.2262 0.3064 '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
O3W Ca1 O2W 130.98(17) . .
O3W Ca1 O10 126.98(15) . 1_455
O2W Ca1 O10 77.64(16) . 1_455
O3W Ca1 O2 76.52(15) . .
O2W Ca1 O2 78.89(15) . .
O10 Ca1 O2 154.63(15) 1_455 .
O3W Ca1 O4W 72.22(17) . 1_455
O2W Ca1 O4W 147.07(16) . 1_455
O10 Ca1 O4W 69.45(16) 1_455 1_455
O2 Ca1 O4W 133.67(16) . 1_455
O3W Ca1 O1W 148.76(16) . .
O2W Ca1 O1W 73.40(15) . .
O10 Ca1 O1W 71.33(14) 1_455 .
O2 Ca1 O1W 92.84(14) . .
O4W Ca1 O1W 96.52(17) 1_455 .
O3W Ca1 O1 78.19(15) . .
O2W Ca1 O1 131.93(15) . .
O10 Ca1 O1 118.03(16) 1_455 .
O2 Ca1 O1 72.27(15) . .
O4W Ca1 O1 68.52(15) 1_455 .
O1W Ca1 O1 70.59(14) . .
O3W Ca1 O9 78.02(15) . 1_455
O2W Ca1 O9 70.02(15) . 1_455
O10 Ca1 O9 73.00(14) 1_455 1_455
O2 Ca1 O9 107.56(15) . 1_455
O4W Ca1 O9 98.47(15) 1_455 1_455
O1W Ca1 O9 133.10(14) . 1_455
O1 Ca1 O9 155.49(14) . 1_455
O1 C1 N1 126.6(6) . .
O1 C1 N2 125.7(6) . .
N1 C1 N2 107.8(5) . .
N1 C2 N3 113.7(4) . .
N1 C2 C3 101.8(5) . .
N3 C2 C3 103.2(5) . .
N1 C2 H2 112.4 . .
N3 C2 H2 112.4 . .
C3 C2 H2 112.4 . .
N2 C3 N4 114.9(5) . .
N2 C3 C2 104.0(4) . .
N4 C3 C2 103.1(4) . .
N2 C3 H3 111.4 . .
N4 C3 H3 111.4 . .
C2 C3 H3 111.4 . .
O6 C4 N3 126.6(5) . .
O6 C4 N4 124.2(6) . .
N3 C4 N4 109.2(5) . .
N2 C5 N5 113.6(5) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 113.9(5) . .
N4 C6 H6A 108.8 . .
N7 C6 H6A 108.8 . .
N4 C6 H6B 108.8 . .
N7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N5 126.6(6) . .
O2 C7 N6 126.0(6) . .
N5 C7 N6 107.4(5) . .
N5 C8 N7 115.1(5) . .
N5 C8 C9 104.3(5) . .
N7 C8 C9 103.4(5) . .
N5 C8 H8 111.2 . .
N7 C8 H8 111.2 . .
C9 C8 H8 111.2 . .
N6 C9 N8 116.4(5) . .
N6 C9 C8 101.4(5) . .
N8 C9 C8 102.5(5) . .
N6 C9 H9 111.9 . .
N8 C9 H9 111.9 . .
C8 C9 H9 111.9 . .
O7 C10 N8 126.5(6) . .
O7 C10 N7 125.3(6) . .
N8 C10 N7 108.2(5) . .
N9 C11 N6 113.6(5) . .
N9 C11 H11A 108.9 . .
N6 C11 H11A 108.9 . .
N9 C11 H11B 108.9 . .
N6 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 113.8(5) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 127.0(6) . .
O3 C13 N10 126.0(6) . .
N9 C13 N10 107.0(5) . .
N11 C14 N9 115.0(5) . .
N11 C14 C15 103.7(5) . .
N9 C14 C15 103.3(5) . .
N11 C14 H14 111.4 . .
N9 C14 H14 111.4 . .
C15 C14 H14 111.4 . .
N10 C15 N12 115.1(5) . .
N10 C15 C14 103.5(5) . .
N12 C15 C14 103.6(5) . .
N10 C15 H15 111.4 . .
N12 C15 H15 111.4 . .
C14 C15 H15 111.4 . .
O8 C16 N12 124.9(6) . .
O8 C16 N11 125.9(5) . .
N12 C16 N11 109.2(5) . .
N10 C17 N13 113.5(5) . .
N10 C17 H17A 108.9 . .
N13 C17 H17A 108.9 . .
N10 C17 H17B 108.9 . .
N13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N15 C18 N12 114.0(5) . .
N15 C18 H18A 108.7 . .
N12 C18 H18A 108.7 . .
N15 C18 H18B 108.7 . .
N12 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
O4 C19 N13 126.6(7) . .
O4 C19 N14 125.3(7) . .
N13 C19 N14 108.1(5) . .
N15 C20 N13 115.7(5) . .
N15 C20 C21 104.0(5) . .
N13 C20 C21 103.4(5) . .
N15 C20 H20 111.1 . .
N13 C20 H20 111.1 . .
C21 C20 H20 111.1 . .
N16 C21 N14 116.3(5) . .
N16 C21 C20 103.3(5) . .
N14 C21 C20 103.5(5) . .
N16 C21 H21 111.0 . .
N14 C21 H21 111.0 . .
C20 C21 H21 111.0 . .
O9 C22 N16 127.6(6) . .
O9 C22 N15 125.0(6) . .
N16 C22 N15 107.4(5) . .
N14 C23 N17 114.2(5) . .
N14 C23 H23A 108.7 . .
N17 C23 H23A 108.7 . .
N14 C23 H23B 108.7 . .
N17 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N16 C24 N19 112.9(5) . .
N16 C24 H24A 109.0 . .
N19 C24 H24A 109.0 . .
N16 C24 H24B 109.0 . .
N19 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O5 C25 N17 126.6(6) . .
O5 C25 N18 125.8(5) . .
N17 C25 N18 107.6(5) . .
N17 C26 N19 114.2(5) . .
N17 C26 C27 103.2(5) . .
N19 C26 C27 102.7(5) . .
N17 C26 H26 112.0 . .
N19 C26 H26 112.0 . .
C27 C26 H26 112.0 . .
N20 C27 N18 115.3(5) . .
N20 C27 C26 104.4(5) . .
N18 C27 C26 103.0(5) . .
N20 C27 H27 111.2 . .
N18 C27 H27 111.2 . .
C26 C27 H27 111.2 . .
O10 C28 N19 126.7(5) . .
O10 C28 N20 123.8(5) . .
N19 C28 N20 109.5(5) . .
N18 C29 N1 114.4(5) . .
N18 C29 H29A 108.6 . .
N1 C29 H29A 108.6 . .
N18 C29 H29B 108.6 . .
N1 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
N3 C30 N20 113.2(5) . .
N3 C30 H30A 108.9 . .
N20 C30 H30A 108.9 . .
N3 C30 H30B 108.9 . .
N20 C30 H30B 108.9 . .
H30A C30 H30B 107.8 . .
C1 N1 C2 113.3(5) . .
C1 N1 C29 120.2(5) . .
C2 N1 C29 123.7(5) . .
C1 N2 C5 121.4(5) . .
C1 N2 C3 112.3(5) . .
C5 N2 C3 125.7(5) . .
C4 N3 C30 124.7(5) . .
C4 N3 C2 112.3(5) . .
C30 N3 C2 122.6(5) . .
C4 N4 C6 122.1(5) . .
C4 N4 C3 111.6(5) . .
C6 N4 C3 125.0(5) . .
C7 N5 C5 122.9(5) . .
C7 N5 C8 112.0(5) . .
C5 N5 C8 124.5(5) . .
C7 N6 C9 114.5(5) . .
C7 N6 C11 122.5(5) . .
C9 N6 C11 122.5(5) . .
C10 N7 C6 122.2(5) . .
C10 N7 C8 112.2(5) . .
C6 N7 C8 125.5(5) . .
C10 N8 C12 122.6(5) . .
C10 N8 C9 113.4(5) . .
C12 N8 C9 123.8(5) . .
C13 N9 C11 121.9(5) . .
C13 N9 C14 112.6(5) . .
C11 N9 C14 124.7(5) . .
C13 N10 C15 113.1(5) . .
C13 N10 C17 122.6(5) . .
C15 N10 C17 124.3(5) . .
C16 N11 C14 112.1(5) . .
C16 N11 C12 122.5(5) . .
C14 N11 C12 125.2(5) . .
C16 N12 C18 122.3(5) . .
C16 N12 C15 110.7(5) . .
C18 N12 C15 125.4(5) . .
C19 N13 C17 121.5(5) . .
C19 N13 C20 112.3(6) . .
C17 N13 C20 125.3(5) . .
C19 N14 C21 112.4(5) . .
C19 N14 C23 122.2(5) . .
C21 N14 C23 125.4(5) . .
C22 N15 C18 123.8(5) . .
C22 N15 C20 111.5(5) . .
C18 N15 C20 124.6(5) . .
C22 N16 C21 113.5(5) . .
C22 N16 C24 122.8(5) . .
C21 N16 C24 123.3(5) . .
C25 N17 C26 113.3(5) . .
C25 N17 C23 122.5(5) . .
C26 N17 C23 123.2(5) . .
C25 N18 C29 123.8(5) . .
C25 N18 C27 112.5(5) . .
C29 N18 C27 123.3(5) . .
C28 N19 C24 123.1(5) . .
C28 N19 C26 112.3(5) . .
C24 N19 C26 124.6(5) . .
C28 N20 C30 122.6(5) . .
C28 N20 C27 110.9(5) . .
C30 N20 C27 124.3(5) . .
C1 O1 Ca1 155.4(4) . .
C7 O2 Ca1 154.8(4) . .
C22 O9 Ca1 149.3(4) . 1_655
C28 O10 Ca1 154.3(4) . 1_655
O11 C31 C36 123.6(9) . .
O11 C31 C32 118.8(9) . .
C36 C31 C32 117.5(7) . .
C33 C32 C31 120.9(8) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 119.2(8) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C35 C34 C33 120.8(7) . .
C35 C34 N21 119.8(7) . .
C33 C34 N21 119.5(7) . .
C36 C35 C34 118.8(8) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C31 122.7(8) . .
C35 C36 H36 118.7 . .
C31 C36 H36 118.7 . .
O14 C37 C38 118.2(6) . .
O14 C37 C42 120.7(7) . .
C38 C37 C42 121.0(8) . .
C39 C38 C37 120.1(7) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 120.1(8) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C41 C40 C39 120.5(8) . .
C41 C40 N22 119.4(7) . .
C39 C40 N22 120.1(8) . .
C42 C41 C40 118.4(7) . .
C42 C41 H41 120.8 . .
C40 C41 H41 120.8 . .
C41 C42 C37 119.8(7) . .
C41 C42 H42 120.1 . .
C37 C42 H42 120.1 . .
O17 C43 C48 117.7(8) . .
O17 C43 C44 123.0(8) . .
C48 C43 C44 119.3(8) . .
C45 C44 C43 119.9(7) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 119.6(7) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C47 C46 C45 121.3(8) . .
C47 C46 N23 119.8(7) . .
C45 C46 N23 118.9(7) . .
C46 C47 C48 119.4(8) . .
C46 C47 H47 120.3 . .
C48 C47 H47 120.3 . .
C47 C48 C43 120.4(8) . .
C47 C48 H48 119.8 . .
C43 C48 H48 119.8 . .
O13 N21 O12 121.6(6) . .
O13 N21 C34 119.1(6) . .
O12 N21 C34 119.4(6) . .
O15 N22 O16 125.0(9) . .
O15 N22 C40 116.7(8) . .
O16 N22 C40 118.2(8) . .
O18 N23 C076 122.1(7) . .
O18 N23 C46 119.9(6) . .
C076 N23 C46 118.0(7) . .
C31 O11 H11 109.5 . .
C37 O14 H14A 109.5 . .
C43 O17 H17 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Ca1 2.499(4) .
O2W Ca1 2.415(5) .
O3W Ca1 2.383(4) .
O4W Ca1 2.501(6) 1_655
Ca1 O10 2.416(4) 1_455
Ca1 O2 2.469(4) .
Ca1 O4W 2.501(6) 1_455
Ca1 O1 2.523(4) .
Ca1 O9 2.633(4) 1_455
C1 O1 1.217(7) .
C1 N1 1.361(8) .
C1 N2 1.385(7) .
C2 N1 1.466(7) .
C2 N3 1.465(7) .
C2 C3 1.559(8) .
C2 H2 0.9900 .
C3 N2 1.440(7) .
C3 N4 1.467(8) .
C3 H3 0.9900 .
C4 O6 1.237(7) .
C4 N3 1.358(8) .
C4 N4 1.379(7) .
C5 N2 1.436(8) .
C5 N5 1.446(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.436(8) .
C6 N7 1.453(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.213(7) .
C7 N5 1.370(8) .
C7 N6 1.369(8) .
C8 N5 1.464(7) .
C8 N7 1.462(7) .
C8 C9 1.561(9) .
C8 H8 0.9900 .
C9 N6 1.455(7) .
C9 N8 1.460(7) .
C9 H9 0.9900 .
C10 O7 1.232(7) .
C10 N8 1.360(8) .
C10 N7 1.377(8) .
C11 N9 1.446(8) .
C11 N6 1.464(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.438(8) .
C12 N11 1.449(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.205(8) .
C13 N9 1.367(8) .
C13 N10 1.387(8) .
C14 N11 1.448(8) .
C14 N9 1.465(8) .
C14 C15 1.538(9) .
C14 H14 0.9900 .
C15 N10 1.444(8) .
C15 N12 1.480(8) .
C15 H15 0.9900 .
C16 O8 1.238(7) .
C16 N12 1.364(8) .
C16 N11 1.373(8) .
C17 N10 1.440(8) .
C17 N13 1.464(9) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.433(8) .
C18 N12 1.443(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.226(7) .
C19 N13 1.352(9) .
C19 N14 1.374(9) .
C20 N15 1.460(8) .
C20 N13 1.467(8) .
C20 C21 1.528(9) .
C20 H20 0.9900 .
C21 N16 1.453(7) .
C21 N14 1.452(7) .
C21 H21 0.9900 .
C22 O9 1.224(7) .
C22 N16 1.358(8) .
C22 N15 1.392(8) .
C23 N14 1.455(9) .
C23 N17 1.443(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.448(8) .
C24 N19 1.451(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.223(7) .
C25 N17 1.374(8) .
C25 N18 1.366(8) .
C26 N17 1.447(8) .
C26 N19 1.461(8) .
C26 C27 1.544(8) .
C26 H26 0.9900 .
C27 N20 1.454(7) .
C27 N18 1.472(7) .
C27 H27 0.9900 .
C28 O10 1.229(7) .
C28 N19 1.356(7) .
C28 N20 1.373(7) .
C29 N18 1.430(7) .
C29 N1 1.465(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N3 1.452(7) .
C30 N20 1.452(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
O9 Ca1 2.633(4) 1_655
O10 Ca1 2.416(4) 1_655
C31 O11 1.338(9) .
C31 C36 1.375(13) .
C31 C32 1.391(13) .
C32 C33 1.368(11) .
C32 H32 0.9400 .
C33 C34 1.386(11) .
C33 H33 0.9400 .
C34 C35 1.366(11) .
C34 N21 1.445(9) .
C35 C36 1.360(12) .
C35 H35 0.9400 .
C36 H36 0.9400 .
C37 O14 1.340(10) .
C37 C38 1.385(11) .
C37 C42 1.399(10) .
C38 C39 1.344(12) .
C38 H38 0.9400 .
C39 C40 1.409(11) .
C39 H39 0.9400 .
C40 C41 1.408(11) .
C40 N22 1.429(12) .
C41 C42 1.381(12) .
C41 H41 0.9400 .
C42 H42 0.9400 .
C43 O17 1.355(10) .
C43 C48 1.388(13) .
C43 C44 1.409(11) .
C44 C45 1.363(11) .
C44 H44 0.9400 .
C45 C46 1.378(11) .
C45 H45 0.9400 .
C46 C47 1.383(11) .
C46 N23 1.452(10) .
C47 C48 1.365(13) .
C47 H47 0.9400 .
C48 H48 0.9400 .
N21 O13 1.216(8) .
N21 O12 1.228(8) .
N22 O15 1.221(10) .
N22 O16 1.249(9) .
N23 O18 1.222(8) .
N23 C076 1.247(9) .
O11 H11 0.8300 .
O14 H14A 0.8300 .
O17 H17 0.8300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.181 0.694 0.672 51 13 ' '
2 0.181 0.806 0.172 51 11 ' '
3 0.500 0.000 1.000 221 106 ' '
4 0.500 0.500 0.500 221 108 ' '
5 0.231 0.135 0.242 12 8 ' '
6 0.231 0.365 0.742 12 7 ' '
7 0.818 0.194 0.828 51 12 ' '
8 0.819 0.306 0.328 51 11 ' '
9 0.769 0.635 0.258 12 9 ' '
10 0.769 0.865 0.758 12 7 ' '
