#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:50:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180098 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/44/7054435.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_7054435
loop_
_publ_author_name
'Vishnoi, Pratap'
'Sen, Saumik'
'Patwari, G. Naresh'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Charge transfer aided selective sensing and capture of picric acid by
 triphenylbenzenes
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              886
_journal_paper_doi               10.1039/C4NJ01093K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C48 H42 N12 O21'
_chemical_formula_weight         1122.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.357(5)
_cell_angle_beta                 98.189(5)
_cell_angle_gamma                100.935(4)
_cell_formula_units_Z            2
_cell_length_a                   10.766(3)
_cell_length_b                   13.960(5)
_cell_length_c                   17.294(6)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.7
_cell_volume                     2447.0(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       "'profile data from ω-scans'"
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0662
_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)+(0.0663P)²+1.5798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                6702
_reflns_number_total             8546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01093k2.cif
_cod_data_source_block           2_[(N,N)Me2]3TAPB-PA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7054434--7054435.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.3269(2) 0.49937(15) -0.44357(12) 0.0352(5) Uani 1 1 d .
O2 O 0.2008(2) 0.64823(16) -0.45552(13) 0.0435(6) Uani 1 1 d .
O3 O 0.0253(2) 0.59180(17) -0.54567(14) 0.0424(6) Uani 1 1 d .
O4 O 0.0740(2) 0.42038(18) -0.80591(14) 0.0480(6) Uani 1 1 d .
O5 O 0.1539(2) 0.28841(18) -0.81160(14) 0.0497(6) Uani 1 1 d .
O6 O 0.4643(2) 0.36372(19) -0.46714(13) 0.0461(6) Uani 1 1 d .
O7 O 0.4725(2) 0.29181(18) -0.58859(14) 0.0470(6) Uani 1 1 d .
O8 O 1.2193(2) 0.04659(16) -0.00484(13) 0.0358(5) Uani 1 1 d .
O9 O 1.2379(2) -0.08810(18) -0.14320(13) 0.0439(6) Uani 1 1 d .
O10 O 1.2206(2) -0.23261(17) -0.11350(14) 0.0440(6) Uani 1 1 d .
O11 O 1.5810(3) -0.2234(2) 0.0967(2) 0.0787(10) Uani 1 1 d .
O12 O 1.6108(2) -0.1109(2) 0.20938(17) 0.0574(7) Uani 1 1 d .
O13 O 1.3591(2) 0.14859(19) 0.22429(14) 0.0500(6) Uani 1 1 d .
O14 O 1.3624(3) 0.20858(18) 0.11814(17) 0.0558(7) Uani 1 1 d .
O15 O 1.1825(2) 0.78847(17) 0.42933(13) 0.0389(5) Uani 1 1 d .
O16 O 1.3096(2) 0.6989(2) 0.32527(16) 0.0571(8) Uani 1 1 d .
O17 O 1.5028(3) 0.7798(2) 0.33087(17) 0.0653(8) Uani 1 1 d .
O18 O 1.7648(3) 0.9544(2) 0.5835(2) 0.0749(9) Uani 1 1 d .
O19 O 1.6792(3) 1.0302(2) 0.67808(18) 0.0719(9) Uani 1 1 d .
O20 O 1.2276(3) 0.9114(2) 0.66843(15) 0.0605(7) Uani 1 1 d .
O21 O 1.1010(2) 0.88993(18) 0.55438(14) 0.0451(6) Uani 1 1 d .
N1 N 1.0380(2) 0.04986(17) -0.13084(14) 0.0252(5) Uani 1 1 d .
N2 N 0.9258(2) 0.78046(17) 0.39434(14) 0.0252(5) Uani 1 1 d .
N3 N 0.3204(2) 0.61081(17) -0.29678(14) 0.0249(5) Uani 1 1 d .
N4 N 0.1367(2) 0.58904(18) -0.51805(15) 0.0326(6) Uani 1 1 d .
N5 N 0.1353(2) 0.3681(2) -0.77430(15) 0.0345(6) Uani 1 1 d .
N6 N 0.4275(2) 0.34701(18) -0.54018(15) 0.0307(6) Uani 1 1 d .
N7 N 1.2569(2) -0.1396(2) -0.09507(16) 0.0331(6) Uani 1 1 d .
N8 N 1.5616(3) -0.1470(2) 0.1375(2) 0.0487(8) Uani 1 1 d .
N9 N 1.3641(2) 0.1403(2) 0.15183(18) 0.0386(7) Uani 1 1 d .
N10 N 1.4057(3) 0.7634(2) 0.35999(17) 0.0379(7) Uani 1 1 d .
N11 N 1.6702(3) 0.9724(2) 0.6120(2) 0.0558(9) Uani 1 1 d .
N12 N 1.2076(3) 0.89686(19) 0.59413(16) 0.0373(6) Uani 1 1 d .
C1 C 0.8152(3) 0.3902(2) -0.03307(17) 0.0238(6) Uani 1 1 d .
C2 C 0.8496(3) 0.4522(2) 0.04565(17) 0.0245(6) Uani 1 1 d .
H2 H 0.9068 0.4354 0.0851 0.029 Uiso 1 1 calc R
C3 C 0.8012(3) 0.5379(2) 0.06689(17) 0.0238(6) Uani 1 1 d .
C4 C 0.7162(3) 0.5612(2) 0.00889(17) 0.0253(6) Uani 1 1 d .
H4 H 0.6835 0.6199 0.0231 0.030 Uiso 1 1 calc R
C5 C 0.6779(3) 0.5003(2) -0.06956(17) 0.0250(6) Uani 1 1 d .
C6 C 0.7288(3) 0.4155(2) -0.08953(17) 0.0249(6) Uani 1 1 d .
H6 H 0.7042 0.3739 -0.1429 0.030 Uiso 1 1 calc R
C7 C 0.8694(3) 0.2991(2) -0.05608(16) 0.0226(6) Uani 1 1 d .
C8 C 0.9803(3) 0.2881(2) -0.00987(17) 0.0260(6) Uani 1 1 d .
H8 H 1.0201 0.3380 0.0384 0.031 Uiso 1 1 calc R
C9 C 1.0345(3) 0.2060(2) -0.03255(17) 0.0268(6) Uani 1 1 d .
H9 H 1.1103 0.1999 -0.0003 0.032 Uiso 1 1 calc R
C10 C 0.9763(3) 0.1335(2) -0.10273(17) 0.0232(6) Uani 1 1 d .
C11 C 0.8645(3) 0.1410(2) -0.14907(17) 0.0276(6) Uani 1 1 d .
H11 H 0.8241 0.0901 -0.1967 0.033 Uiso 1 1 calc R
C12 C 0.8117(3) 0.2231(2) -0.12569(17) 0.0275(6) Uani 1 1 d .
H12 H 0.7347 0.2278 -0.1576 0.033 Uiso 1 1 calc R
C13 C 0.9506(3) -0.0522(2) -0.1468(2) 0.0391(8) Uani 1 1 d .
H13A H 0.9975 -0.1040 -0.1647 0.059 Uiso 1 1 calc R
H13B H 0.8762 -0.0583 -0.1889 0.059 Uiso 1 1 calc R
H13C H 0.9209 -0.0611 -0.0972 0.059 Uiso 1 1 calc R
C14 C 1.0895(3) 0.0626(3) -0.2051(2) 0.0425(8) Uani 1 1 d .
H14A H 1.1307 0.0073 -0.2235 0.064 Uiso 1 1 calc R
H14B H 1.1529 0.1269 -0.1926 0.064 Uiso 1 1 calc R
H14C H 1.0185 0.0619 -0.2476 0.064 Uiso 1 1 calc R
C15 C 0.8353(3) 0.6020(2) 0.15112(17) 0.0245(6) Uani 1 1 d .
C16 C 0.9595(3) 0.6222(2) 0.19689(17) 0.0242(6) Uani 1 1 d .
H16 H 1.0244 0.5955 0.1737 0.029 Uiso 1 1 calc R
C17 C 0.9895(3) 0.6808(2) 0.27588(17) 0.0246(6) Uani 1 1 d .
H17 H 1.0742 0.6942 0.3065 0.029 Uiso 1 1 calc R
C18 C 0.8943(3) 0.7192(2) 0.30933(17) 0.0246(6) Uani 1 1 d .
C19 C 0.7710(3) 0.7012(2) 0.26499(17) 0.0267(6) Uani 1 1 d .
H19 H 0.7066 0.7284 0.2883 0.032 Uiso 1 1 calc R
C20 C 0.7424(3) 0.6432(2) 0.18659(18) 0.0263(6) Uani 1 1 d .
H20 H 0.6578 0.6311 0.1561 0.032 Uiso 1 1 calc R
C21 C 0.9210(3) 0.8879(2) 0.3992(2) 0.0376(8) Uani 1 1 d .
H21A H 0.9423 0.9260 0.4559 0.056 Uiso 1 1 calc R
H21B H 0.8342 0.8912 0.3754 0.056 Uiso 1 1 calc R
H21C H 0.9834 0.9170 0.3697 0.056 Uiso 1 1 calc R
C22 C 0.8381(3) 0.7369(2) 0.44489(19) 0.0338(7) Uani 1 1 d .
H22A H 0.8614 0.7788 0.5003 0.051 Uiso 1 1 calc R
H22B H 0.8472 0.6683 0.4447 0.051 Uiso 1 1 calc R
H22C H 0.7486 0.7352 0.4225 0.051 Uiso 1 1 calc R
C23 C 0.5838(3) 0.5257(2) -0.12919(17) 0.0242(6) Uani 1 1 d .
C24 C 0.4952(3) 0.5813(2) -0.10357(17) 0.0264(6) Uani 1 1 d .
H24 H 0.4940 0.6011 -0.0476 0.032 Uiso 1 1 calc R
C25 C 0.4097(3) 0.6080(2) -0.15780(17) 0.0258(6) Uani 1 1 d .
H25 H 0.3505 0.6460 -0.1393 0.031 Uiso 1 1 calc R
C26 C 0.4104(3) 0.5793(2) -0.23933(17) 0.0240(6) Uani 1 1 d .
C27 C 0.4923(3) 0.5216(2) -0.26773(17) 0.0264(6) Uani 1 1 d .
H27 H 0.4898 0.4999 -0.3240 0.032 Uiso 1 1 calc R
C28 C 0.5789(3) 0.4954(2) -0.21267(17) 0.0257(6) Uani 1 1 d .
H28 H 0.6362 0.4560 -0.2320 0.031 Uiso 1 1 calc R
C29 C 0.1826(3) 0.5708(2) -0.29341(19) 0.0330(7) Uani 1 1 d .
H29A H 0.1263 0.5930 -0.3323 0.050 Uiso 1 1 calc R
H29B H 0.1675 0.5962 -0.2390 0.050 Uiso 1 1 calc R
H29C H 0.1638 0.4970 -0.3067 0.050 Uiso 1 1 calc R
C30 C 0.3482(3) 0.7229(2) -0.28388(18) 0.0305(7) Uani 1 1 d .
H30A H 0.2872 0.7408 -0.3230 0.046 Uiso 1 1 calc R
H30B H 0.4363 0.7473 -0.2911 0.046 Uiso 1 1 calc R
H30C H 0.3393 0.7539 -0.2291 0.046 Uiso 1 1 calc R
C31 C 0.2873(3) 0.4718(2) -0.51851(17) 0.0267(6) Uani 1 1 d .
C32 C 0.1929(3) 0.5126(2) -0.56207(17) 0.0263(6) Uani 1 1 d .
C33 C 0.1461(3) 0.4811(2) -0.64352(17) 0.0278(6) Uani 1 1 d .
H33 H 0.0862 0.5123 -0.6687 0.033 Uiso 1 1 calc R
C34 C 0.1878(3) 0.4027(2) -0.68836(17) 0.0286(7) Uani 1 1 d .
C35 C 0.2776(3) 0.3589(2) -0.65338(17) 0.0269(6) Uani 1 1 d .
H35 H 0.3052 0.3053 -0.6851 0.032 Uiso 1 1 calc R
C36 C 0.3271(3) 0.3933(2) -0.57198(17) 0.0246(6) Uani 1 1 d .
C37 C 1.3013(3) 0.0050(2) 0.02440(18) 0.0293(7) Uani 1 1 d .
C38 C 1.3260(3) -0.0899(2) -0.01428(18) 0.0297(7) Uani 1 1 d .
C39 C 1.4082(3) -0.1391(2) 0.02166(19) 0.0337(7) Uani 1 1 d .
H39 H 1.4192 -0.2022 -0.0067 0.040 Uiso 1 1 calc R
C40 C 1.4749(3) -0.0949(2) 0.1001(2) 0.0357(7) Uani 1 1 d .
C41 C 1.4586(3) -0.0044(2) 0.14232(19) 0.0349(7) Uani 1 1 d .
H41 H 1.5033 0.0244 0.1963 0.042 Uiso 1 1 calc R
C42 C 1.3772(3) 0.0435(2) 0.10563(18) 0.0310(7) Uani 1 1 d .
C43 C 1.2921(3) 0.8290(2) 0.47067(18) 0.0290(7) Uani 1 1 d .
C44 C 1.4104(3) 0.8228(2) 0.44172(18) 0.0298(7) Uani 1 1 d .
C45 C 1.5306(3) 0.8691(2) 0.4862(2) 0.0360(7) Uani 1 1 d .
H45 H 1.6049 0.8633 0.4634 0.043 Uiso 1 1 calc R
C46 C 1.5430(3) 0.9244(2) 0.5646(2) 0.0387(8) Uani 1 1 d .
C47 C 1.4364(3) 0.9331(2) 0.59900(19) 0.0378(8) Uani 1 1 d .
H47 H 1.4462 0.9704 0.6532 0.045 Uiso 1 1 calc R
C48 C 1.3161(3) 0.8873(2) 0.55393(18) 0.0306(7) Uani 1 1 d .
H3W H 0.3330 0.5774 -0.3515 0.080 Uiso 1 1 d .
H2W H 1.0210 0.7848 0.4199 0.080 Uiso 1 1 d .
H1W H 1.1095 0.0443 -0.0882 0.080 Uiso 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'
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
O1 O1 C31 0(10) 1
O8 O8 C37 0(10) 1
O9 O9 N7 0(10) 1
O15 O15 C43 0(10) 1
O21 O21 N12 0(10) 1
C10 N1 C13 113.6(2) .
C10 N1 C14 109.6(2) .
C13 N1 C14 110.1(2) .
C10 N1 H1W 112.9(2) .
C13 N1 H1W 100.4(2) .
C14 N1 H1W 110.0(2) .
C18 N2 C21 111.6(2) .
C18 N2 C22 111.6(2) .
C21 N2 C22 110.2(2) .
C18 N2 H2W 110.5(2) .
C21 N2 H2W 103.7(2) .
C22 N2 H2W 109.0(2) .
C26 N3 C29 112.0(2) .
C26 N3 C30 111.8(2) .
C29 N3 C30 110.4(2) .
C26 N3 H3W 105.0(2) .
C29 N3 H3W 106.3(2) .
C30 N3 H3W 111.1(2) .
O2 N4 O3 122.7(2) .
O2 N4 C32 119.4(2) .
O3 N4 C32 117.9(2) .
O5 N5 O4 123.4(3) .
O5 N5 C34 118.5(3) .
O4 N5 C34 118.0(3) .
O6 N6 O7 122.0(3) .
O6 N6 C36 120.0(2) .
O7 N6 C36 118.0(2) .
O9 N7 O9 0.00(18) 1
O9 N7 O10 122.7(3) 1
O9 N7 O10 122.7(3) .
O9 N7 C38 118.8(3) 1
O9 N7 C38 118.8(3) .
O10 N7 C38 118.6(3) .
O11 N8 O12 124.0(3) .
O11 N8 C40 118.6(3) .
O12 N8 C40 117.5(3) .
O14 N9 O13 124.1(3) .
O14 N9 C42 118.6(3) .
O13 N9 C42 117.3(3) .
O16 N10 O17 123.0(3) .
O16 N10 C44 119.7(3) .
O17 N10 C44 117.2(3) .
O19 N11 O18 123.1(3) .
O19 N11 C46 118.5(4) .
O18 N11 C46 118.4(3) .
O21 N12 O21 0.00(12) 1
O21 N12 O20 122.5(3) 1
O21 N12 O20 122.5(3) .
O21 N12 C48 120.0(3) 1
O21 N12 C48 120.0(3) .
O20 N12 C48 117.6(3) .
C6 C1 C2 118.3(3) .
C6 C1 C7 120.8(2) .
C2 C1 C7 120.9(2) .
C3 C2 C1 121.1(3) .
C3 C2 H2 119.5 .
C1 C2 H2 119.5 .
C4 C3 C2 119.0(3) .
C4 C3 C15 120.1(2) .
C2 C3 C15 120.8(3) .
C3 C4 C5 121.5(3) .
C3 C4 H4 119.2 .
C5 C4 H4 119.2 .
C6 C5 C4 118.3(3) .
C6 C5 C23 121.6(2) .
C4 C5 C23 120.0(2) .
C5 C6 C1 121.8(3) .
C5 C6 H6 119.1 .
C1 C6 H6 119.1 .
C8 C7 C12 117.6(2) .
C8 C7 C1 121.3(2) .
C12 C7 C1 121.1(2) .
C9 C8 C7 121.8(3) .
C9 C8 H8 119.1 .
C7 C8 H8 119.1 .
C10 C9 C8 118.9(3) .
C10 C9 H9 120.5 .
C8 C9 H9 120.5 .
C9 C10 C11 120.8(3) .
C9 C10 N1 119.6(2) .
C11 C10 N1 119.6(2) .
C10 C11 C12 119.6(3) .
C10 C11 H11 120.2 .
C12 C11 H11 120.2 .
C11 C12 C7 121.3(3) .
C11 C12 H12 119.3 .
C7 C12 H12 119.3 .
N1 C13 H13A 109.5 .
N1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
N1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N1 C14 H14A 109.5 .
N1 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
N1 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C20 C15 C16 118.1(3) .
C20 C15 C3 120.2(2) .
C16 C15 C3 121.6(2) .
C17 C16 C15 121.0(3) .
C17 C16 H16 119.5 .
C15 C16 H16 119.5 .
C18 C17 C16 119.2(3) .
C18 C17 H17 120.4 .
C16 C17 H17 120.4 .
C19 C18 C17 120.9(3) .
C19 C18 N2 119.9(2) .
C17 C18 N2 119.2(2) .
C20 C19 C18 119.4(3) .
C20 C19 H19 120.3 .
C18 C19 H19 120.3 .
C19 C20 C15 121.3(3) .
C19 C20 H20 119.3 .
C15 C20 H20 119.3 .
N2 C21 H21A 109.5 .
N2 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
N2 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
N2 C22 H22A 109.5 .
N2 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
N2 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C23 C28 117.2(3) .
C24 C23 C5 120.6(2) .
C28 C23 C5 122.2(2) .
C25 C24 C23 121.4(3) .
C25 C24 H24 119.3 .
C23 C24 H24 119.3 .
C24 C25 C26 119.7(3) .
C24 C25 H25 120.2 .
C26 C25 H25 120.2 .
C27 C26 C25 121.2(3) .
C27 C26 N3 119.7(2) .
C25 C26 N3 119.1(2) .
C26 C27 C28 118.9(3) .
C26 C27 H27 120.6 .
C28 C27 H27 120.6 .
C27 C28 C23 121.7(3) .
C27 C28 H28 119.2 .
C23 C28 H28 119.2 .
N3 C29 H29A 109.5 .
N3 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
N3 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N3 C30 H30A 109.5 .
N3 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
N3 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O1 C31 O1 0.0(3) 1
O1 C31 C36 124.2(3) 1
O1 C31 C36 124.2(3) .
O1 C31 C32 124.2(3) 1
O1 C31 C32 124.2(3) .
C36 C31 C32 111.6(2) .
C33 C32 C31 124.7(3) .
C33 C32 N4 115.6(3) .
C31 C32 N4 119.6(2) .
C32 C33 C34 118.7(3) .
C32 C33 H33 120.7 .
C34 C33 H33 120.7 .
C35 C34 C33 121.5(3) .
C35 C34 N5 120.2(3) .
C33 C34 N5 118.3(3) .
C34 C35 C36 119.4(3) .
C34 C35 H35 120.3 .
C36 C35 H35 120.3 .
C35 C36 C31 124.1(3) .
C35 C36 N6 116.2(2) .
C31 C36 N6 119.8(2) .
O8 C37 O8 0.0(2) 1
O8 C37 C38 125.3(3) 1
O8 C37 C38 125.3(3) .
O8 C37 C42 123.4(3) 1
O8 C37 C42 123.4(3) .
C38 C37 C42 111.1(3) .
C39 C38 N7 117.0(3) .
C39 C38 C37 124.5(3) .
N7 C38 C37 118.4(3) .
C38 C39 C40 119.0(3) .
C38 C39 H39 120.5 .
C40 C39 H39 120.5 .
C41 C40 C39 121.2(3) .
C41 C40 N8 120.1(3) .
C39 C40 N8 118.7(3) .
C42 C41 C40 119.0(3) .
C42 C41 H41 120.5 .
C40 C41 H41 120.5 .
C41 C42 C37 125.1(3) .
C41 C42 N9 117.5(3) .
C37 C42 N9 117.4(3) .
O15 C43 O15 0.0(3) 1
O15 C43 C44 124.0(3) 1
O15 C43 C44 124.0(3) .
O15 C43 C48 124.1(3) 1
O15 C43 C48 124.1(3) .
C44 C43 C48 111.9(3) .
C45 C44 C43 124.2(3) .
C45 C44 N10 116.0(3) .
C43 C44 N10 119.8(3) .
C44 C45 C46 119.4(3) .
C44 C45 H45 120.3 .
C46 C45 H45 120.3 .
C47 C46 C45 121.2(3) .
C47 C46 N11 119.3(3) .
C45 C46 N11 119.5(3) .
C48 C47 C46 119.1(3) .
C48 C47 H47 120.5 .
C46 C47 H47 120.5 .
C47 C48 C43 124.2(3) .
C47 C48 N12 116.6(3) .
C43 C48 N12 119.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O1 0.000(7) 1
O1 C31 1.256(3) .
O2 N4 1.232(3) .
O3 N4 1.238(3) .
O4 N5 1.232(3) .
O5 N5 1.228(3) .
O6 N6 1.226(3) .
O7 N6 1.230(3) .
O8 O8 0.000(7) 1
O8 C37 1.251(4) .
O9 O9 0.0000 1
O9 N7 1.231(3) .
O10 N7 1.239(3) .
O11 N8 1.218(4) .
O12 N8 1.234(4) .
O13 N9 1.243(4) .
O14 N9 1.220(4) .
O15 O15 0.000(5) 1
O15 C43 1.247(4) .
O16 N10 1.217(3) .
O17 N10 1.228(3) .
O18 N11 1.236(4) .
O19 N11 1.230(4) .
O20 N12 1.238(3) .
O21 O21 0.000(8) 1
O21 N12 1.226(3) .
N1 C10 1.479(3) .
N1 C13 1.497(4) .
N1 C14 1.500(4) .
N1 H1W 1.014(2) .
N2 C18 1.489(3) .
N2 C21 1.495(4) .
N2 C22 1.507(4) .
N2 H2W 1.042(2) .
N3 C26 1.481(3) .
N3 C29 1.497(4) .
N3 C30 1.497(4) .
N3 H3W 1.002(2) .
N4 C32 1.453(4) .
N5 C34 1.453(4) .
N6 C36 1.460(4) .
N7 O9 1.231(3) 1
N7 C38 1.442(4) .
N8 C40 1.451(4) .
N9 C42 1.459(4) .
N10 C44 1.466(4) .
N11 C46 1.447(4) .
N12 O21 1.226(3) 1
N12 C48 1.455(4) .
C1 C6 1.399(4) .
C1 C2 1.403(4) .
C1 C7 1.499(4) .
C2 C3 1.394(4) .
C2 H2 0.9500 .
C3 C4 1.393(4) .
C3 C15 1.491(4) .
C4 C5 1.396(4) .
C4 H4 0.9500 .
C5 C6 1.395(4) .
C5 C23 1.487(4) .
C6 H6 0.9500 .
C7 C8 1.393(4) .
C7 C12 1.397(4) .
C8 C9 1.390(4) .
C8 H8 0.9500 .
C9 C10 1.381(4) .
C9 H9 0.9500 .
C10 C11 1.382(4) .
C11 C12 1.383(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.396(4) .
C15 C16 1.397(4) .
C16 C17 1.391(4) .
C16 H16 0.9500 .
C17 C18 1.384(4) .
C17 H17 0.9500 .
C18 C19 1.384(4) .
C19 C20 1.380(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.401(4) .
C23 C28 1.405(4) .
C24 C25 1.378(4) .
C24 H24 0.9500 .
C25 C26 1.383(4) .
C25 H25 0.9500 .
C26 C27 1.375(4) .
C27 C28 1.391(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O1 1.256(3) 1
C31 C36 1.449(4) .
C31 C32 1.453(4) .
C32 C33 1.371(4) .
C33 C34 1.386(4) .
C33 H33 0.9500 .
C34 C35 1.376(4) .
C35 C36 1.377(4) .
C35 H35 0.9500 .
C37 O8 1.251(4) 1
C37 C38 1.442(4) .
C37 C42 1.454(4) .
C38 C39 1.377(4) .
C39 C40 1.390(4) .
C39 H39 0.9500 .
C40 C41 1.373(4) .
C41 C42 1.365(4) .
C41 H41 0.9500 .
C43 O15 1.247(3) 1
C43 C44 1.444(4) .
C43 C48 1.454(4) .
C44 C45 1.367(4) .
C45 C46 1.383(5) .
C45 H45 0.9500 .
C46 C47 1.380(5) .
C47 C48 1.370(4) .
C47 H47 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3W O1 1.002(2) 1.711(2) 2.697(3) 167.15(15) 1
N2 H2W O15 1.042(2) 1.713(2) 2.719(3) 160.97(14) 1
N2 H2W O21 1.042(2) 2.407(2) 3.027(3) 117.08(13) 1
N1 H1W O8 1.014(2) 1.719(2) 2.724(3) 170.60(14) 1
N1 H1W O9 1.014(2) 2.612(2) 3.149(3) 112.91(14) 1
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
O9 O9 N7 O10 0.00(16) 1
O9 O9 N7 C38 0.00(7) 1
O21 O21 N12 O20 0.0(5) 1
O21 O21 N12 C48 0.0(5) 1
C6 C1 C2 C3 -1.3(4) .
C7 C1 C2 C3 178.9(2) .
C1 C2 C3 C4 0.8(4) .
C1 C2 C3 C15 178.4(2) .
C2 C3 C4 C5 0.5(4) .
C15 C3 C4 C5 -177.1(2) .
C3 C4 C5 C6 -1.2(4) .
C3 C4 C5 C23 178.1(2) .
C4 C5 C6 C1 0.7(4) .
C23 C5 C6 C1 -178.6(3) .
C2 C1 C6 C5 0.5(4) .
C7 C1 C6 C5 -179.6(2) .
C6 C1 C7 C8 161.4(3) .
C2 C1 C7 C8 -18.7(4) .
C6 C1 C7 C12 -17.3(4) .
C2 C1 C7 C12 162.6(3) .
C12 C7 C8 C9 1.5(4) .
C1 C7 C8 C9 -177.2(3) .
C7 C8 C9 C10 -0.1(4) .
C8 C9 C10 C11 -1.3(4) .
C8 C9 C10 N1 175.4(2) .
C13 N1 C10 C9 127.0(3) .
C14 N1 C10 C9 -109.5(3) .
C13 N1 C10 C11 -56.3(3) .
C14 N1 C10 C11 67.3(3) .
C9 C10 C11 C12 1.3(4) .
N1 C10 C11 C12 -175.5(2) .
C10 C11 C12 C7 0.2(4) .
C8 C7 C12 C11 -1.6(4) .
C1 C7 C12 C11 177.1(3) .
C4 C3 C15 C20 37.2(4) .
C2 C3 C15 C20 -140.4(3) .
C4 C3 C15 C16 -143.2(3) .
C2 C3 C15 C16 39.2(4) .
C20 C15 C16 C17 0.7(4) .
C3 C15 C16 C17 -178.9(3) .
C15 C16 C17 C18 0.1(4) .
C16 C17 C18 C19 -0.8(4) .
C16 C17 C18 N2 179.0(2) .
C21 N2 C18 C19 -67.4(3) .
C22 N2 C18 C19 56.4(3) .
C21 N2 C18 C17 112.9(3) .
C22 N2 C18 C17 -123.3(3) .
C17 C18 C19 C20 0.6(4) .
N2 C18 C19 C20 -179.2(2) .
C18 C19 C20 C15 0.3(4) .
C16 C15 C20 C19 -0.9(4) .
C3 C15 C20 C19 178.7(3) .
C6 C5 C23 C24 153.4(3) .
C4 C5 C23 C24 -25.9(4) .
C6 C5 C23 C28 -26.4(4) .
C4 C5 C23 C28 154.4(3) .
C28 C23 C24 C25 -2.1(4) .
C5 C23 C24 C25 178.2(3) .
C23 C24 C25 C26 0.2(4) .
C24 C25 C26 C27 2.2(4) .
C24 C25 C26 N3 -178.4(2) .
C29 N3 C26 C27 118.7(3) .
C30 N3 C26 C27 -116.8(3) .
C29 N3 C26 C25 -60.7(3) .
C30 N3 C26 C25 63.8(3) .
C25 C26 C27 C28 -2.5(4) .
N3 C26 C27 C28 178.0(2) .
C26 C27 C28 C23 0.6(4) .
C24 C23 C28 C27 1.7(4) .
C5 C23 C28 C27 -178.6(3) .
O1 O1 C31 C36 0.0(2) 1
O1 O1 C31 C32 0.00(14) 1
O1 C31 C32 C33 -178.0(3) 1
O1 C31 C32 C33 -178.0(3) .
C36 C31 C32 C33 0.4(4) .
O1 C31 C32 N4 -1.2(4) 1
O1 C31 C32 N4 -1.2(4) .
C36 C31 C32 N4 177.1(2) .
O2 N4 C32 C33 -152.2(3) .
O3 N4 C32 C33 27.6(4) .
O2 N4 C32 C31 30.8(4) .
O3 N4 C32 C31 -149.4(3) .
C31 C32 C33 C34 1.9(4) .
N4 C32 C33 C34 -175.0(2) .
C32 C33 C34 C35 -2.2(4) .
C32 C33 C34 N5 178.5(3) .
O5 N5 C34 C35 13.2(4) .
O4 N5 C34 C35 -167.0(3) .
O5 N5 C34 C33 -167.5(3) .
O4 N5 C34 C33 12.4(4) .
C33 C34 C35 C36 0.1(4) .
N5 C34 C35 C36 179.4(3) .
C34 C35 C36 C31 2.4(4) .
C34 C35 C36 N6 -176.5(2) .
O1 C31 C36 C35 175.8(3) 1
O1 C31 C36 C35 175.8(3) .
C32 C31 C36 C35 -2.5(4) .
O1 C31 C36 N6 -5.3(4) 1
O1 C31 C36 N6 -5.3(4) .
C32 C31 C36 N6 176.3(2) .
O6 N6 C36 C35 -170.4(3) .
O7 N6 C36 C35 9.6(4) .
O6 N6 C36 C31 10.6(4) .
O7 N6 C36 C31 -169.4(3) .
O8 O8 C37 C38 0.00(7) 1
O8 O8 C37 C42 0.00(6) 1
O9 N7 C38 C39 -143.4(3) 1
O9 N7 C38 C39 -143.4(3) .
O10 N7 C38 C39 35.6(4) .
O9 N7 C38 C37 38.9(4) 1
O9 N7 C38 C37 38.9(4) .
O10 N7 C38 C37 -142.1(3) .
O8 C37 C38 C39 -173.8(3) 1
O8 C37 C38 C39 -173.8(3) .
C42 C37 C38 C39 1.5(4) .
O8 C37 C38 N7 3.7(4) 1
O8 C37 C38 N7 3.7(4) .
C42 C37 C38 N7 179.0(2) .
N7 C38 C39 C40 -178.7(3) .
C37 C38 C39 C40 -1.2(5) .
C38 C39 C40 C41 1.0(5) .
C38 C39 C40 N8 -179.9(3) .
O11 N8 C40 C41 -174.9(3) .
O12 N8 C40 C41 5.4(5) .
O11 N8 C40 C39 6.0(5) .
O12 N8 C40 C39 -173.7(3) .
C39 C40 C41 C42 -1.3(5) .
N8 C40 C41 C42 179.6(3) .
C40 C41 C42 C37 1.8(5) .
C40 C41 C42 N9 -178.9(3) .
O8 C37 C42 C41 173.5(3) 1
O8 C37 C42 C41 173.5(3) .
C38 C37 C42 C41 -1.9(4) .
O8 C37 C42 N9 -5.7(4) 1
O8 C37 C42 N9 -5.7(4) .
C38 C37 C42 N9 178.9(2) .
O14 N9 C42 C41 137.3(3) .
O13 N9 C42 C41 -40.6(4) .
O14 N9 C42 C37 -43.3(4) .
O13 N9 C42 C37 138.7(3) .
O15 O15 C43 C44 0.0(3) 1
O15 O15 C43 C48 0.0(2) 1
O15 C43 C44 C45 178.4(3) 1
O15 C43 C44 C45 178.4(3) .
C48 C43 C44 C45 -2.1(4) .
O15 C43 C44 N10 -2.0(5) 1
O15 C43 C44 N10 -2.0(5) .
C48 C43 C44 N10 177.5(3) .
O16 N10 C44 C45 159.6(3) .
O17 N10 C44 C45 -18.0(4) .
O16 N10 C44 C43 -20.0(4) .
O17 N10 C44 C43 162.4(3) .
C43 C44 C45 C46 1.2(5) .
N10 C44 C45 C46 -178.4(3) .
C44 C45 C46 C47 0.5(5) .
C44 C45 C46 N11 179.3(3) .
O19 N11 C46 C47 -9.1(5) .
O18 N11 C46 C47 171.8(3) .
O19 N11 C46 C45 172.0(3) .
O18 N11 C46 C45 -7.0(5) .
C45 C46 C47 C48 -1.0(5) .
N11 C46 C47 C48 -179.9(3) .
C46 C47 C48 C43 -0.1(5) .
C46 C47 C48 N12 178.4(3) .
O15 C43 C48 C47 -179.0(3) 1
O15 C43 C48 C47 -179.0(3) .
C44 C43 C48 C47 1.5(4) .
O15 C43 C48 N12 2.6(5) 1
O15 C43 C48 N12 2.6(5) .
C44 C43 C48 N12 -176.9(3) .
O21 N12 C48 C47 155.1(3) 1
O21 N12 C48 C47 155.1(3) .
O20 N12 C48 C47 -25.3(4) .
O21 N12 C48 C43 -26.4(4) 1
O21 N12 C48 C43 -26.4(4) .
O20 N12 C48 C43 153.2(3) .
