#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:34:46 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350410.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_4350410
loop_
_publ_author_name
'Mikata, Yuji'
'Wakamatsu, Motoko'
'Kawamura, Ayano'
'Yamanaka, Natsuko'
'Yano, Shigenobu'
'Odani, Akira'
'Morihiro, Kazuko'
'Tamotsu, Satoshi'
_publ_section_title
;
 Methoxy-substituted TQEN family of fluorescent zinc sensors.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9262
_journal_page_last               9268
_journal_paper_doi               10.1021/ic060810x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C46 H44 N6 O4 '
_chemical_formula_sum            'C46 H44 N6 O4'
_chemical_formula_weight         744.89
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.677(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6761(5)
_cell_length_b                   12.7480(5)
_cell_length_c                   24.1580(11)
_cell_measurement_reflns_used    3323
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.7
_cell_volume                     3884.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21033
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1576.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5002
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[sigma²(Fo²)+(0.0362P)²+4.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                3715
_reflns_number_total             5002
_reflns_threshold_expression     F²>2.0sigma(F²)
_cod_data_source_file            ic060810xsi20060511_101831.cif
_cod_data_source_block           '__6-MeO-TQEN-55-1'
_cod_original_formula_sum        'C46 H44 N6 O4 '
_cod_database_code               4350410
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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
O(1) O 1.16408(10) 0.52495(9) 0.99708(5) 0.0455(3) Uani 1.00 1 d
O(2) O 0.36219(8) 0.43714(9) 0.59010(5) 0.0380(3) Uani 1.00 1 d
N(1) N 0.87434(9) 0.09167(10) 0.75755(5) 0.0288(3) Uani 1.00 1 d
N(2) N 0.92737(10) 0.20912(10) 0.88791(5) 0.0326(3) Uani 1.00 1 d
N(3) N 0.62570(9) 0.13792(9) 0.69554(5) 0.0275(3) Uani 1.00 1 d
C(1) C 0.95991(11) 0.01616(12) 0.77162(6) 0.0292(3) Uani 1.00 1 d
C(2) C 0.82885(12) 0.12910(13) 0.80747(7) 0.0348(3) Uani 1.00 1 d
C(3) C 0.89365(11) 0.21774(12) 0.83466(6) 0.0318(3) Uani 1.00 1 d
C(4) C 0.91274(13) 0.30711(13) 0.80254(7) 0.0368(3) Uani 1.00 1 d
C(5) C 0.9680(1) 0.38944(13) 0.82670(7) 0.0373(4) Uani 1.00 1 d
C(6) C 1.06785(13) 0.46511(12) 0.91107(6) 0.0342(3) Uani 1.00 1 d
C(7) C 1.10462(13) 0.45360(12) 0.96582(7) 0.0360(3) Uani 1.00 1 d
C(8) C 1.0818(1) 0.36139(13) 0.99514(7) 0.0403(4) Uani 1.00 1 d
C(9) C 1.0236(1) 0.28311(13) 0.96922(7) 0.0389(4) Uani 1.00 1 d
C(10) C 0.98425(12) 0.29135(11) 0.91236(6) 0.0310(3) Uani 1.00 1 d
C(11) C 1.00723(12) 0.38360(11) 0.88350(6) 0.0310(3) Uani 1.00 1 d
C(12) C 1.1970(2) 0.6163(2) 0.96953(10) 0.0543(5) Uani 1.00 1 d
C(13) C 0.79210(11) 0.04711(12) 0.71745(7) 0.0313(3) Uani 1.00 1 d
C(14) C 0.72710(11) 0.13236(11) 0.68758(6) 0.0293(3) Uani 1.00 1 d
C(15) C 0.77558(12) 0.20301(13) 0.65267(7) 0.0364(3) Uani 1.00 1 d
C(16) C 0.71683(12) 0.27869(13) 0.62455(7) 0.0359(3) Uani 1.00 1 d
C(17) C 0.53974(12) 0.36287(12) 0.60330(6) 0.0300(3) Uani 1.00 1 d
C(18) C 0.43476(11) 0.36671(11) 0.61279(6) 0.0295(3) Uani 1.00 1 d
C(19) C 0.39361(11) 0.29482(12) 0.64972(6) 0.0316(3) Uani 1.00 1 d
C(20) C 0.45695(11) 0.22101(12) 0.67665(6) 0.0303(3) Uani 1.00 1 d
C(21) C 0.56564(10) 0.21444(11) 0.66772(6) 0.0262(3) Uani 1.00 1 d
C(22) C 0.60704(11) 0.28667(11) 0.63110(6) 0.0278(3) Uani 1.00 1 d
C(23) C 0.3980(2) 0.5145(2) 0.55376(8) 0.0441(4) Uani 1.00 1 d
H(1) H 0.9322(13) -0.058(1) 0.7756(7) 0.034(4) Uiso 1.00 1 c
H(2) H 0.9962(13) 0.0366(13) 0.8091(7) 0.032(4) Uiso 1.00 1 c
H(3) H 0.821(1) 0.070(2) 0.8357(8) 0.043(5) Uiso 1.00 1 c
H(4) H 0.756(1) 0.157(1) 0.7936(7) 0.041(5) Uiso 1.00 1 c
H(5) H 0.887(1) 0.308(1) 0.7622(8) 0.042(5) Uiso 1.00 1 c
H(6) H 0.983(1) 0.452(1) 0.8059(8) 0.040(5) Uiso 1.00 1 c
H(7) H 1.082(1) 0.530(1) 0.8892(7) 0.041(5) Uiso 1.00 1 c
H(8) H 1.110(2) 0.356(2) 1.0348(8) 0.050(5) Uiso 1.00 1 c
H(9) H 1.007(1) 0.219(2) 0.9889(7) 0.042(5) Uiso 1.00 1 c
H(10) H 1.134(2) 0.658(2) 0.9542(9) 0.055(6) Uiso 1.00 1 c
H(11) H 1.243(2) 0.598(2) 0.9384(10) 0.068(7) Uiso 1.00 1 c
H(12) H 1.239(2) 0.656(2) 0.9995(10) 0.071(7) Uiso 1.00 1 c
H(13) H 0.743(1) -0.004(1) 0.7359(7) 0.035(4) Uiso 1.00 1 c
H(14) H 0.8275(13) 0.0056(13) 0.6895(7) 0.034(4) Uiso 1.00 1 c
H(15) H 0.852(1) 0.195(1) 0.6489(7) 0.041(5) Uiso 1.00 1 c
H(16) H 0.748(1) 0.328(2) 0.5991(8) 0.044(5) Uiso 1.00 1 c
H(17) H 0.5704(13) 0.4144(13) 0.5788(7) 0.034(4) Uiso 1.00 1 c
H(18) H 0.318(1) 0.300(1) 0.6552(7) 0.039(5) Uiso 1.00 1 c
H(19) H 0.4285(13) 0.1711(13) 0.7023(7) 0.034(4) Uiso 1.00 1 c
H(20) H 0.338(2) 0.561(2) 0.5449(9) 0.057(6) Uiso 1.00 1 c
H(21) H 0.420(2) 0.479(2) 0.5187(8) 0.048(5) Uiso 1.00 1 c
H(22) H 0.461(2) 0.556(2) 0.5721(9) 0.059(6) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
O(1) C(7) C(6) 125.6(1)
O(1) C(7) C(8) 114.0(1)
C(12) O(1) C(7) 117.3(1)
O(2) C(18) C(17) 125.7(1)
O(2) C(18) C(19) 113.9(1)
C(23) O(2) C(18) 117.5(1)
C(2) N(1) C(1) 111.4(1)
C(13) N(1) C(1) 111.1(1)
N(1) C(2) C(3) 111.1(1)
C(13) N(1) C(2) 111.0(1)
N(1) C(13) C(14) 110.9(1)
N(2) C(3) C(2) 118.2(1)
N(2) C(3) C(4) 123.1(1)
C(10) N(2) C(3) 117.5(1)
N(2) C(10) C(9) 118.7(1)
N(2) C(10) C(11) 123.3(1)
N(3) C(14) C(13) 117.6(1)
N(3) C(14) C(15) 122.6(1)
C(21) N(3) C(14) 117.9(1)
N(3) C(21) C(20) 117.9(1)
N(3) C(21) C(22) 123.2(1)
C(2) C(3) C(4) 118.7(1)
C(3) C(4) C(5) 119.7(1)
C(4) C(5) C(11) 119.5(2)
C(5) C(11) C(6) 122.6(1)
C(5) C(11) C(10) 116.9(1)
C(6) C(7) C(8) 120.4(1)
C(11) C(6) C(7) 119.5(1)
C(6) C(11) C(10) 120.5(1)
C(7) C(8) C(9) 120.5(2)
C(8) C(9) C(10) 121.0(2)
C(9) C(10) C(11) 118.0(1)
C(13) C(14) C(15) 119.7(1)
C(14) C(15) C(16) 120.1(1)
C(15) C(16) C(22) 119.3(1)
C(16) C(22) C(17) 123.2(1)
C(16) C(22) C(21) 116.9(1)
C(17) C(18) C(19) 120.4(1)
C(22) C(17) C(18) 119.5(1)
C(17) C(22) C(21) 120.0(1)
C(18) C(19) C(20) 120.9(1)
C(19) C(20) C(21) 120.3(1)
C(20) C(21) C(22) 118.9(1)
O(1) C(12) H(10) 110(1)
O(1) C(12) H(11) 111(1)
O(1) C(12) H(12) 103(1)
O(2) C(23) H(20) 105(1)
O(2) C(23) H(21) 109(1)
O(2) C(23) H(22) 112(1)
N(1) C(1) H(1) 112.3(9)
N(1) C(1) H(2) 107.5(9)
N(1) C(2) H(3) 112(1)
N(1) C(2) H(4) 105(1)
N(1) C(13) H(13) 112.2(9)
N(1) C(13) H(14) 108.3(9)
H(2) C(1) H(1) 106(1)
H(3) C(2) C(3) 110(1)
H(4) C(2) C(3) 108(1)
H(4) C(2) H(3) 109(1)
C(3) C(4) H(5) 119(1)
H(5) C(4) C(5) 121(1)
C(4) C(5) H(6) 121(1)
H(6) C(5) C(11) 118(1)
H(7) C(6) C(7) 122(1)
H(7) C(6) C(11) 118(1)
C(7) C(8) H(8) 117(1)
H(8) C(8) C(9) 121(1)
C(8) C(9) H(9) 121(1)
H(9) C(9) C(10) 117(1)
H(11) C(12) H(10) 109(1)
H(12) C(12) H(10) 110(1)
H(12) C(12) H(11) 110(1)
H(13) C(13) C(14) 110(1)
H(14) C(13) C(14) 108(1)
H(14) C(13) H(13) 106(1)
C(14) C(15) H(15) 118(1)
H(15) C(15) C(16) 121(1)
C(15) C(16) H(16) 121(1)
H(16) C(16) C(22) 118(1)
H(17) C(17) C(18) 121(1)
H(17) C(17) C(22) 119.0(9)
C(18) C(19) H(18) 117(1)
H(18) C(19) C(20) 121(1)
C(19) C(20) H(19) 120(1)
H(19) C(20) C(21) 118(1)
H(21) C(23) H(20) 111(1)
H(22) C(23) H(20) 109(1)
H(22) C(23) H(21) 108(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(7) 1.361(2)
O(1) C(12) 1.424(3)
O(2) C(18) 1.361(2)
O(2) C(23) 1.425(2)
N(1) C(1) 1.465(2)
N(1) C(2) 1.467(2)
N(1) C(13) 1.466(2)
N(2) C(3) 1.319(2)
N(2) C(10) 1.372(2)
N(3) C(14) 1.320(2)
N(3) C(21) 1.372(2)
C(2) C(3) 1.509(2)
C(3) C(4) 1.413(2)
C(4) C(5) 1.361(2)
C(5) C(11) 1.414(2)
C(6) C(7) 1.366(2)
C(6) C(11) 1.419(2)
C(7) C(8) 1.417(2)
C(8) C(9) 1.357(2)
C(9) C(10) 1.418(2)
C(10) C(11) 1.412(2)
C(13) C(14) 1.504(2)
C(14) C(15) 1.415(2)
C(15) C(16) 1.359(2)
C(16) C(22) 1.420(2)
C(17) C(18) 1.373(2)
C(17) C(22) 1.417(2)
C(18) C(19) 1.414(2)
C(19) C(20) 1.360(2)
C(20) C(21) 1.418(2)
C(21) C(22) 1.413(2)
C(1) H(1) 1.02(2)
C(1) H(2) 1.01(2)
C(2) H(3) 1.03(2)
C(2) H(4) 1.02(2)
C(4) H(5) 1.00(2)
C(5) H(6) 0.97(2)
C(6) H(7) 1.01(2)
C(8) H(8) 0.99(2)
C(9) H(9) 0.98(2)
C(12) H(10) 0.99(2)
C(12) H(11) 1.02(2)
C(12) H(12) 0.99(2)
C(13) H(13) 1.03(2)
C(13) H(14) 1.00(2)
C(15) H(15) 0.99(2)
C(16) H(16) 0.99(2)
C(17) H(17) 0.99(2)
C(19) H(18) 0.98(2)
C(20) H(19) 0.98(2)
C(23) H(20) 0.98(2)
C(23) H(21) 1.03(2)
C(23) H(22) 1.02(2)
H(12) C(12) 0.99(2)
H(18) C(19) 0.98(2)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) O(2) 3.236(2) 66504
O(1) C(6) 2.426(2) .
O(1) C(8) 2.330(2) .
O(1) C(9) 3.590(2) .
O(1) C(23) 3.181(2) 66504
O(2) O(1) 3.236(2) 46404
O(2) C(12) 3.482(3) 46404
O(2) C(13) 3.572(2) 45505
O(2) C(17) 2.433(2) .
O(2) C(19) 2.326(2) .
O(2) C(20) 3.593(2) .
N(1) N(2) 3.492(2) .
N(1) N(3) 3.405(2) .
N(1) C(3) 2.454(2) .
N(1) C(4) 2.976(2) .
N(1) C(14) 2.447(2) .
N(1) C(15) 3.062(2) .
N(2) C(2) 2.428(2) .
N(2) C(4) 2.403(2) .
N(2) C(5) 2.808(2) .
N(2) C(9) 2.400(2) .
N(2) C(11) 2.450(2) .
N(2) C(23) 3.524(2) 64606
N(3) C(2) 3.547(2) .
N(3) C(5) 3.407(2) 64606
N(3) C(13) 2.418(2) .
N(3) C(15) 2.400(2) .
N(3) C(16) 2.809(2) .
N(3) C(20) 2.390(2) .
N(3) C(20) 3.520(2) 65602
N(3) C(22) 2.450(2) .
C(1) C(2) 2.422(2) .
C(1) C(3) 3.143(2) .
C(1) C(13) 2.417(2) .
C(1) C(17) 3.598(2) 64606
C(1) C(18) 3.532(2) 64606
C(2) C(4) 2.514(2) .
C(2) C(13) 2.416(2) .
C(2) C(14) 3.052(2) .
C(3) C(5) 2.398(2) .
C(3) C(9) 3.594(2) .
C(3) C(10) 2.301(2) .
C(3) C(11) 2.757(2) .
C(4) C(10) 2.725(2) .
C(4) C(11) 2.397(2) .
C(5) N(3) 3.407(2) 65606
C(5) C(6) 2.485(2) .
C(5) C(10) 2.409(2) .
C(6) C(8) 2.415(2) .
C(6) C(9) 2.798(2) .
C(6) C(10) 2.457(2) .
C(6) C(12) 2.817(3) .
C(7) C(9) 2.409(2) .
C(7) C(10) 2.808(2) .
C(7) C(11) 2.406(2) .
C(7) C(12) 2.379(3) .
C(8) C(10) 2.416(2) .
C(8) C(11) 2.783(2) .
C(9) C(11) 2.426(2) .
C(12) O(2) 3.482(3) 66504
C(12) C(23) 3.520(3) 66504
C(13) O(2) 3.572(2) 54505
C(13) C(15) 2.525(2) .
C(14) C(16) 2.403(2) .
C(14) C(20) 3.591(2) .
C(14) C(21) 2.306(2) .
C(14) C(22) 2.763(2) .
C(15) C(21) 2.725(2) .
C(15) C(22) 2.399(2) .
C(16) C(17) 2.495(2) .
C(16) C(21) 2.414(2) .
C(17) C(1) 3.598(2) 65606
C(17) C(19) 2.419(2) .
C(17) C(20) 2.807(2) .
C(17) C(21) 2.451(2) .
C(17) C(23) 2.824(2) .
C(18) C(1) 3.532(2) 65606
C(18) C(20) 2.413(2) .
C(18) C(21) 2.801(2) .
C(18) C(22) 2.411(2) .
C(18) C(23) 2.381(2) .
C(19) C(21) 2.410(2) .
C(19) C(22) 2.788(2) .
C(20) N(3) 3.520(2) 65602
C(20) C(22) 2.438(2) .
C(23) O(1) 3.181(2) 46404
C(23) N(2) 3.524(2) 65606
C(23) C(12) 3.520(3) 46404
O(1) H(7) 2.71(2) .
O(1) H(8) 2.46(2) .
O(1) H(10) 2.00(2) .
O(1) H(11) 2.03(2) .
O(1) H(12) 1.92(2) .
O(1) H(20) 2.62(2) 66504
O(1) H(21) 3.24(2) 66504
O(2) H(2) 3.14(2) 65606
O(2) H(12) 2.82(2) 46404
O(2) H(14) 2.63(2) 45505
O(2) H(15) 3.59(2) 45505
O(2) H(17) 2.70(2) .
O(2) H(18) 2.45(2) .
O(2) H(20) 1.93(2) .
O(2) H(21) 2.01(2) .
O(2) H(22) 2.04(2) .
N(1) H(1) 2.08(2) .
N(1) H(2) 2.01(2) .
N(1) H(3) 2.09(2) .
N(1) H(4) 1.99(2) .
N(1) H(5) 2.77(2) .
N(1) H(13) 2.09(2) .
N(1) H(14) 2.02(2) .
N(1) H(15) 2.93(2) .
N(2) H(2) 3.09(2) .
N(2) H(3) 2.50(2) .
N(2) H(4) 3.06(2) .
N(2) H(5) 3.28(2) .
N(2) H(9) 2.55(2) .
N(2) H(11) 3.09(2) 44505
N(2) H(18) 3.39(2) 65602
N(2) H(22) 2.54(2) 64606
N(3) H(4) 2.76(2) .
N(3) H(6) 2.74(2) 64606
N(3) H(7) 3.46(2) 64606
N(3) H(13) 2.49(2) .
N(3) H(14) 3.08(2) .
N(3) H(15) 3.27(2) .
N(3) H(19) 2.56(2) .
N(3) H(19) 2.66(2) 65602
C(1) H(3) 2.55(2) .
C(1) H(4) 3.24(2) .
C(1) H(13) 2.81(2) .
C(1) H(14) 2.47(2) .
C(2) H(1) 2.87(2) .
C(2) H(2) 2.42(2) .
C(2) H(5) 2.67(2) .
C(2) H(11) 3.47(2) 44505
C(2) H(13) 2.59(2) .
C(2) H(14) 3.25(2) .
C(2) H(18) 3.06(2) 65602
C(2) H(19) 3.29(2) 65602
C(3) H(2) 2.75(2) .
C(3) H(3) 2.10(2) .
C(3) H(4) 2.07(2) .
C(3) H(5) 2.09(2) .
C(3) H(6) 3.29(2) .
C(3) H(18) 2.91(2) 65602
C(3) H(22) 3.45(2) 64606
C(4) H(3) 3.37(2) .
C(4) H(4) 2.75(2) .
C(4) H(6) 2.05(2) .
C(4) H(13) 3.19(2) 65606
C(4) H(18) 3.19(2) 65602
C(5) H(5) 2.06(2) .
C(5) H(7) 2.67(2) .
C(5) H(13) 3.24(2) 65606
C(6) H(6) 2.67(2) .
C(6) H(8) 3.29(2) .
C(6) H(10) 2.77(2) .
C(6) H(11) 2.81(2) .
C(7) H(7) 2.08(2) .
C(7) H(8) 2.07(2) .
C(7) H(9) 3.30(2) .
C(7) H(10) 2.65(2) .
C(7) H(11) 2.66(2) .
C(7) H(12) 3.16(2) .
C(7) H(20) 3.36(2) 66504
C(8) H(7) 3.34(2) .
C(8) H(9) 2.04(2) .
C(8) H(20) 3.49(2) 66504
C(9) H(8) 2.06(2) .
C(9) H(20) 3.36(2) 64606
C(9) H(22) 3.07(2) 64606
C(10) H(6) 3.29(2) .
C(10) H(7) 3.35(2) .
C(10) H(8) 3.32(2) .
C(10) H(9) 2.06(2) .
C(10) H(22) 3.09(2) 64606
C(11) H(5) 3.31(2) .
C(11) H(6) 2.06(2) .
C(11) H(7) 2.09(2) .
C(11) H(9) 3.30(2) .
C(12) H(7) 2.56(2) .
C(12) H(20) 3.31(2) 66504
C(12) H(21) 3.20(2) 66504
C(13) H(1) 2.54(2) .
C(13) H(2) 3.24(2) .
C(13) H(3) 2.86(2) .
C(13) H(4) 2.39(2) .
C(13) H(15) 2.67(2) .
C(13) H(18) 3.52(2) 54505
C(14) H(4) 2.57(2) .
C(14) H(5) 3.41(2) .
C(14) H(6) 3.53(2) 64606
C(14) H(13) 2.10(2) .
C(14) H(14) 2.05(2) .
C(14) H(15) 2.08(2) .
C(14) H(16) 3.32(2) .
C(14) H(19) 3.50(2) 65602
C(15) H(4) 3.49(2) .
C(15) H(5) 3.17(2) .
C(15) H(8) 3.45(2) 45408
C(15) H(13) 3.37(2) .
C(15) H(14) 2.73(2) .
C(15) H(16) 2.06(2) .
C(15) H(20) 3.33(2) 54505
C(16) H(8) 2.99(2) 45408
C(16) H(15) 2.05(2) .
C(16) H(17) 2.69(2) .
C(17) H(1) 3.08(2) 65606
C(17) H(2) 3.13(2) 65606
C(17) H(3) 3.42(2) 65606
C(17) H(8) 3.41(2) 45408
C(17) H(9) 2.94(2) 45408
C(17) H(16) 2.69(2) .
C(17) H(18) 3.29(2) .
C(17) H(21) 2.83(2) .
C(17) H(22) 2.74(2) .
C(18) H(1) 3.18(2) 65606
C(18) H(2) 2.95(2) 65606
C(18) H(9) 3.40(2) 45408
C(18) H(10) 3.19(2) 64606
C(18) H(12) 3.52(2) 46404
C(18) H(14) 2.99(2) 45505
C(18) H(17) 2.07(2) .
C(18) H(18) 2.06(2) .
C(18) H(19) 3.31(2) .
C(18) H(20) 3.16(2) .
C(18) H(21) 2.67(2) .
C(18) H(22) 2.64(2) .
C(19) H(1) 3.56(2) 45505
C(19) H(1) 3.29(2) 65606
C(19) H(2) 3.49(2) 65606
C(19) H(4) 3.01(2) 65602
C(19) H(7) 3.53(2) 64606
C(19) H(10) 3.05(2) 64606
C(19) H(14) 3.00(2) 45505
C(19) H(17) 3.32(2) .
C(19) H(19) 2.05(2) .
C(20) H(1) 3.30(2) 65606
C(20) H(4) 2.97(2) 65602
C(20) H(6) 3.53(2) 64606
C(20) H(7) 2.93(2) 64606
C(20) H(10) 3.36(2) 64606
C(20) H(18) 2.05(2) .
C(20) H(19) 3.20(2) 65602
C(21) H(1) 3.20(2) 65606
C(21) H(6) 3.47(2) 64606
C(21) H(7) 3.23(2) 64606
C(21) H(8) 3.43(2) 45408
C(21) H(16) 3.31(2) .
C(21) H(17) 3.34(2) .
C(21) H(18) 3.31(2) .
C(21) H(19) 2.08(2) .
C(21) H(19) 3.18(2) 65602
C(22) H(1) 3.08(2) 65606
C(22) H(8) 2.96(2) 45408
C(22) H(9) 3.54(2) 45408
C(22) H(15) 3.30(2) .
C(22) H(16) 2.09(2) .
C(22) H(17) 2.08(2) .
C(22) H(19) 3.32(2) .
C(23) H(2) 3.46(2) 65606
C(23) H(9) 3.09(2) 65606
C(23) H(11) 3.55(2) 46404
C(23) H(12) 3.16(2) 46404
C(23) H(14) 3.49(2) 45505
C(23) H(15) 3.35(2) 45505
C(23) H(17) 2.55(2) .
C(23) H(17) 3.39(2) 66603
C(23) H(21) 3.03(2) 66603
H(1) C(17) 3.08(2) 64606
H(1) C(18) 3.18(2) 64606
H(1) C(19) 3.56(2) 54505
H(1) C(19) 3.29(2) 64606
H(1) C(20) 3.30(2) 64606
H(1) C(21) 3.20(2) 64606
H(1) C(22) 3.08(2) 64606
H(2) O(2) 3.14(2) 64606
H(2) C(17) 3.13(2) 64606
H(2) C(18) 2.95(2) 64606
H(2) C(19) 3.49(2) 64606
H(2) C(23) 3.46(2) 64606
H(3) C(17) 3.42(2) 64606
H(4) C(19) 3.01(2) 65602
H(4) C(20) 2.97(2) 65602
H(6) N(3) 2.74(2) 65606
H(6) C(14) 3.53(2) 65606
H(6) C(20) 3.53(2) 65606
H(6) C(21) 3.47(2) 65606
H(7) N(3) 3.46(2) 65606
H(7) C(19) 3.53(2) 65606
H(7) C(20) 2.93(2) 65606
H(7) C(21) 3.23(2) 65606
H(8) C(15) 3.45(2) 55508
H(8) C(16) 2.99(2) 55508
H(8) C(17) 3.41(2) 55508
H(8) C(21) 3.43(2) 55508
H(8) C(22) 2.96(2) 55508
H(9) C(17) 2.94(2) 55508
H(9) C(18) 3.40(2) 55508
H(9) C(22) 3.54(2) 55508
H(9) C(23) 3.09(2) 64606
H(10) C(18) 3.19(2) 65606
H(10) C(19) 3.05(2) 65606
H(10) C(20) 3.36(2) 65606
H(11) N(2) 3.09(2) 55505
H(11) C(2) 3.47(2) 55505
H(11) C(23) 3.55(2) 66504
H(12) O(1) 1.92(2) .
H(12) O(2) 2.82(2) 66504
H(12) C(7) 3.16(2) .
H(12) C(18) 3.52(2) 66504
H(12) C(23) 3.16(2) 66504
H(13) C(4) 3.19(2) 64606
H(13) C(5) 3.24(2) 64606
H(14) O(2) 2.63(2) 54505
H(14) C(18) 2.99(2) 54505
H(14) C(19) 3.00(2) 54505
H(14) C(23) 3.49(2) 54505
H(15) O(2) 3.59(2) 54505
H(15) C(23) 3.35(2) 54505
H(17) C(23) 3.39(2) 66603
H(18) O(2) 2.45(2) .
H(18) N(2) 3.39(2) 65602
H(18) C(2) 3.06(2) 65602
H(18) C(3) 2.91(2) 65602
H(18) C(4) 3.19(2) 65602
H(18) C(13) 3.52(2) 45505
H(18) C(17) 3.29(2) .
H(18) C(18) 2.06(2) .
H(18) C(20) 2.05(2) .
H(18) C(21) 3.31(2) .
H(19) N(3) 2.66(2) 65602
H(19) C(2) 3.29(2) 65602
H(19) C(14) 3.50(2) 65602
H(19) C(20) 3.20(2) 65602
H(19) C(21) 3.18(2) 65602
H(20) O(1) 2.62(2) 46404
H(20) C(7) 3.36(2) 46404
H(20) C(8) 3.49(2) 46404
H(20) C(9) 3.36(2) 65606
H(20) C(12) 3.31(2) 46404
H(20) C(15) 3.33(2) 45505
H(21) O(1) 3.24(2) 46404
H(21) C(12) 3.20(2) 46404
H(21) C(23) 3.03(2) 66603
H(22) N(2) 2.54(2) 65606
H(22) C(3) 3.45(2) 65606
H(22) C(9) 3.07(2) 65606
H(22) C(10) 3.09(2) 65606
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
C(12) O(1) C(7) C(6) -4.6(2)
C(12) O(1) C(7) C(8) 175.4(1)
C(23) O(2) C(18) C(17) -0.7(2)
C(23) O(2) C(18) C(19) 178.0(1)
C(1) N(1) C(2) C(3) 83.4(1)
C(13) N(1) C(2) C(3) -152.1(1)
C(1) N(1) C(13) C(14) -159.3(1)
C(2) N(1) C(13) C(14) 76.1(2)
C(10) N(2) C(3) C(2) -178.6(1)
C(10) N(2) C(3) C(4) -0.5(2)
C(3) N(2) C(10) C(9) -178.5(1)
C(3) N(2) C(10) C(11) 0.4(2)
C(21) N(3) C(14) C(13) -179.0(1)
C(21) N(3) C(14) C(15) 1.3(2)
C(14) N(3) C(21) C(20) -179.4(1)
C(14) N(3) C(21) C(22) 0.2(2)
N(1) C(2) C(3) N(2) -126.5(2)
N(1) C(2) C(3) C(4) 55.4(2)
N(2) C(3) C(4) C(5) -0.2(3)
C(2) C(3) C(4) C(5) 177.8(1)
C(3) C(4) C(5) C(11) 1.1(3)
C(4) C(5) C(11) C(6) 178.3(2)
C(4) C(5) C(11) C(10) -1.2(2)
C(11) C(6) C(7) O(1) 179.5(2)
C(11) C(6) C(7) C(8) -0.5(3)
C(7) C(6) C(11) C(5) -179.0(2)
C(7) C(6) C(11) C(10) 0.4(2)
O(1) C(7) C(8) C(9) -179.7(2)
C(6) C(7) C(8) C(9) 0.3(3)
C(7) C(8) C(9) C(10) 0.1(2)
C(8) C(9) C(10) N(2) 178.9(2)
C(8) C(9) C(10) C(11) -0.1(2)
N(2) C(10) C(11) C(5) 0.4(2)
N(2) C(10) C(11) C(6) -179.1(2)
C(9) C(10) C(11) C(5) 179.4(1)
C(9) C(10) C(11) C(6) -0.1(2)
N(1) C(13) C(14) N(3) -115.5(1)
N(1) C(13) C(14) C(15) 64.3(2)
N(3) C(14) C(15) C(16) -1.8(2)
C(13) C(14) C(15) C(16) 178.5(1)
C(14) C(15) C(16) C(22) 0.7(2)
C(15) C(16) C(22) C(17) -179.8(1)
C(15) C(16) C(22) C(21) 0.7(2)
C(22) C(17) C(18) O(2) 178.3(1)
C(22) C(17) C(18) C(19) -0.4(2)
C(18) C(17) C(22) C(16) -178.7(1)
C(18) C(17) C(22) C(21) 0.8(2)
O(2) C(18) C(19) C(20) -178.6(1)
C(17) C(18) C(19) C(20) 0.3(2)
C(18) C(19) C(20) C(21) -0.5(2)
C(19) C(20) C(21) N(3) -179.4(1)
C(19) C(20) C(21) C(22) 0.9(2)
N(3) C(21) C(22) C(16) -1.2(2)
N(3) C(21) C(22) C(17) 179.3(1)
C(20) C(21) C(22) C(16) 178.5(1)
C(20) C(21) C(22) C(17) -1.1(2)
