#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507362.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_4507362
loop_
_publ_author_name
'Chutia, Romen'
'Dey, Sandeep Kumar'
'Das, Gopal'
_publ_section_title
;
 Positional Isomeric Effect in Nitrophenyl Functionalized Tripodal Urea
 Receptors toward Binding and Encapsulation of Anions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              883
_journal_paper_doi               10.1021/cg3015749
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety
'C27 H30 N10 O9, 3(C16 H36 N), 1.5(C8 H4 O4), 4(O)'
_chemical_formula_sum            'C87 H144 N13 O19'
_chemical_formula_weight         1676.15
_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                110.0609(10)
_cell_angle_beta                 94.7009(13)
_cell_angle_gamma                98.6721(12)
_cell_formula_units_Z            2
_cell_length_a                   10.9000(3)
_cell_length_b                   20.4538(4)
_cell_length_c                   24.2322(5)
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      0.90
_cell_volume                     4964.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33240
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         9551
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2800P)²+0.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                20406
_reflns_number_total             21010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3015749_si_002.cif
_cod_data_source_block           m-UTRA_Trph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4964.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507362
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
N1 N 0.0416(4) 0.64335(19) 0.29629(15) 0.0569(11) Uani 1 1 d .
N8 N -0.0967(4) 0.7585(2) 0.22643(17) 0.0639(12) Uani 1 1 d .
H8N H -0.1542 0.7416 0.1960 0.077 Uiso 1 1 calc R
N9 N -0.0488(4) 0.8516(2) 0.19680(16) 0.0608(11) Uani 1 1 d .
H9N H -0.1124 0.8294 0.1699 0.073 Uiso 1 1 calc R
N10 N -0.0358(11) 1.0265(5) 0.1051(4) 0.165(3) Uani 1 1 d .
N6 N -0.0552(4) 0.3414(2) 0.19785(17) 0.0692(12) Uani 1 1 d .
H6N H -0.1068 0.3347 0.1668 0.083 Uiso 1 1 calc R
N5 N 0.0003(4) 0.4514(2) 0.19582(17) 0.0692(12) Uani 1 1 d .
H5N H -0.0509 0.4363 0.1632 0.083 Uiso 1 1 calc R
N7 N -0.2914(10) 0.1269(4) 0.2072(3) 0.137(3) Uani 1 1 d .
N3 N 0.4794(4) 0.79801(19) 0.48015(17) 0.0646(12) Uani 1 1 d .
H3N H 0.4866 0.7574 0.4818 0.078 Uiso 1 1 calc R
N2 N 0.2940(4) 0.7382(2) 0.42435(18) 0.0717(13) Uani 1 1 d .
H2N H 0.3104 0.7046 0.4357 0.086 Uiso 1 1 calc R
N4 N 0.8629(6) 0.8781(4) 0.6187(2) 0.1011(17) Uani 1 1 d .
N12 N 0.6900(4) 0.9124(2) 0.32988(16) 0.0626(11) Uani 1 1 d .
N11 N 0.9870(5) 0.2466(2) 0.00468(18) 0.0846(15) Uani 1 1 d .
N13 N 0.6696(4) 0.4201(2) 0.33115(18) 0.0788(14) Uani 1 1 d .
C1 C 0.1614(5) 0.6577(2) 0.3327(2) 0.0602(14) Uani 1 1 d .
H1A H 0.2280 0.6610 0.3090 0.072 Uiso 1 1 calc R
H1B H 0.1673 0.6186 0.3462 0.072 Uiso 1 1 calc R
C3 C 0.3770(5) 0.7992(3) 0.44387(19) 0.0577(14) Uani 1 1 d .
C4 C 0.5727(5) 0.8551(2) 0.51458(19) 0.0551(13) Uani 1 1 d .
C5 C 0.6693(5) 0.8412(3) 0.5484(2) 0.0633(14) Uani 1 1 d .
H5 H 0.6708 0.7951 0.5463 0.076 Uiso 1 1 calc R
C6 C 0.7605(5) 0.8958(3) 0.5842(2) 0.0685(15) Uani 1 1 d .
C2 C 0.1789(5) 0.7254(2) 0.3855(2) 0.0673(15) Uani 1 1 d .
H2A H 0.1783 0.7647 0.3719 0.081 Uiso 1 1 calc R
H2B H 0.1091 0.7232 0.4076 0.081 Uiso 1 1 calc R
C9 C 0.5800(5) 0.9250(2) 0.5181(2) 0.0623(14) Uani 1 1 d .
H9 H 0.5206 0.9359 0.4945 0.075 Uiso 1 1 calc R
C7 C 0.7651(6) 0.9652(3) 0.5903(2) 0.0753(15) Uani 1 1 d .
H7 H 0.8270 1.0016 0.6165 0.090 Uiso 1 1 calc R
C8 C 0.6727(6) 0.9776(3) 0.5554(2) 0.0755(16) Uani 1 1 d .
H8 H 0.6734 1.0239 0.5573 0.091 Uiso 1 1 calc R
C10 C -0.0105(5) 0.5682(2) 0.2667(2) 0.0626(14) Uani 1 1 d .
H10A H -0.0948 0.5635 0.2476 0.075 Uiso 1 1 calc R
H10B H -0.0174 0.5471 0.2968 0.075 Uiso 1 1 calc R
C11 C 0.0616(5) 0.5256(2) 0.2205(2) 0.0664(14) Uani 1 1 d .
H11A H 0.0664 0.5445 0.1890 0.080 Uiso 1 1 calc R
H11B H 0.1464 0.5296 0.2387 0.080 Uiso 1 1 calc R
C12 C 0.0217(5) 0.4061(3) 0.2227(2) 0.0637(14) Uani 1 1 d .
C13 C -0.0589(6) 0.2840(3) 0.2179(2) 0.0705(16) Uani 1 1 d .
C14 C -0.1653(7) 0.2348(3) 0.2024(2) 0.0733(16) Uani 1 1 d .
H14 H -0.2335 0.2383 0.1787 0.088 Uiso 1 1 calc R
C15 C -0.1714(8) 0.1787(3) 0.2226(3) 0.094(2) Uani 1 1 d .
C18 C 0.0447(7) 0.2753(3) 0.2517(3) 0.102(2) Uani 1 1 d .
H18 H 0.1190 0.3086 0.2620 0.122 Uiso 1 1 calc R
C17 C 0.0369(10) 0.2192(5) 0.2692(3) 0.124(3) Uani 1 1 d .
H17 H 0.1065 0.2139 0.2911 0.148 Uiso 1 1 calc R
C16 C -0.0715(12) 0.1697(4) 0.2554(3) 0.122(3) Uani 1 1 d .
H16 H -0.0771 0.1313 0.2680 0.147 Uiso 1 1 calc R
C19 C 0.0351(5) 0.6845(3) 0.2570(2) 0.0593(13) Uani 1 1 d .
H19A H 0.0303 0.6535 0.2159 0.071 Uiso 1 1 calc R
H19B H 0.1097 0.7210 0.2668 0.071 Uiso 1 1 calc R
C20 C -0.0809(5) 0.7182(3) 0.2650(2) 0.0634(14) Uani 1 1 d .
H20A H -0.1545 0.6812 0.2566 0.076 Uiso 1 1 calc R
H20B H -0.0744 0.7494 0.3060 0.076 Uiso 1 1 calc R
C22 C 0.0158(5) 0.9140(3) 0.1934(2) 0.0644(14) Uani 1 1 d .
C21 C -0.0232(5) 0.8215(3) 0.2377(2) 0.0534(12) Uani 1 1 d .
C23 C -0.0376(6) 0.9401(3) 0.1538(2) 0.0803(17) Uani 1 1 d .
H23 H -0.1147 0.9168 0.1307 0.096 Uiso 1 1 calc R
C24 C 0.0240(8) 1.0004(4) 0.1489(3) 0.095(2) Uani 1 1 d .
C27 C 0.1341(7) 0.9503(4) 0.2261(3) 0.096(2) Uani 1 1 d .
H27 H 0.1729 0.9343 0.2533 0.115 Uiso 1 1 calc R
C25 C 0.1364(9) 1.0355(4) 0.1803(4) 0.115(2) Uani 1 1 d .
H25 H 0.1748 1.0770 0.1762 0.138 Uiso 1 1 calc R
C26 C 0.1918(8) 1.0101(4) 0.2171(3) 0.120(3) Uani 1 1 d .
H26 H 0.2714 1.0331 0.2374 0.144 Uiso 1 1 calc R
C52 C 0.8207(5) 0.9070(3) 0.3508(2) 0.0641(14) Uani 1 1 d .
H52A H 0.8782 0.9480 0.3505 0.077 Uiso 1 1 calc R
H52B H 0.8420 0.8653 0.3222 0.077 Uiso 1 1 calc R
C48 C 0.6870(5) 0.9100(3) 0.2663(2) 0.0732(15) Uani 1 1 d .
H48A H 0.7547 0.9464 0.2658 0.088 Uiso 1 1 calc R
H48B H 0.7047 0.8646 0.2423 0.088 Uiso 1 1 calc R
C49 C 0.5687(6) 0.9200(3) 0.2371(2) 0.0844(17) Uani 1 1 d .
H49A H 0.4982 0.8870 0.2403 0.101 Uiso 1 1 calc R
H49B H 0.5552 0.9677 0.2571 0.101 Uiso 1 1 calc R
C56 C 0.5950(5) 0.8520(3) 0.3319(2) 0.0706(15) Uani 1 1 d .
H56A H 0.5125 0.8585 0.3191 0.085 Uiso 1 1 calc R
H56B H 0.5977 0.8556 0.3729 0.085 Uiso 1 1 calc R
C44 C 0.6537(5) 0.9807(3) 0.3690(2) 0.0685(15) Uani 1 1 d .
H44A H 0.6583 0.9813 0.4093 0.082 Uiso 1 1 calc R
H44B H 0.5671 0.9802 0.3555 0.082 Uiso 1 1 calc R
C53 C 0.8433(5) 0.9024(3) 0.4123(2) 0.0786(16) Uani 1 1 d .
H53A H 0.7876 0.8615 0.4137 0.094 Uiso 1 1 calc R
H53B H 0.8262 0.9446 0.4420 0.094 Uiso 1 1 calc R
C45 C 0.7346(6) 1.0494(3) 0.3699(2) 0.0829(17) Uani 1 1 d .
H45A H 0.8209 1.0518 0.3852 0.099 Uiso 1 1 calc R
H45B H 0.7324 1.0491 0.3297 0.099 Uiso 1 1 calc R
C46 C 0.6883(7) 1.1146(3) 0.4083(3) 0.105(2) Uani 1 1 d .
H46A H 0.6017 1.1116 0.3931 0.126 Uiso 1 1 calc R
H46B H 0.6912 1.1149 0.4485 0.126 Uiso 1 1 calc R
C54 C 0.9796(6) 0.8961(3) 0.4252(3) 0.0907(18) Uani 1 1 d .
H54A H 0.9974 0.8564 0.3931 0.109 Uiso 1 1 calc R
H54B H 1.0339 0.9387 0.4260 0.109 Uiso 1 1 calc R
C58 C 0.5138(6) 0.7232(3) 0.3046(3) 0.098(2) Uani 1 1 d .
H58A H 0.4309 0.7334 0.2980 0.117 Uiso 1 1 calc R
H58B H 0.5294 0.7262 0.3455 0.117 Uiso 1 1 calc R
C57 C 0.6086(6) 0.7775(3) 0.2952(3) 0.0834(17) Uani 1 1 d .
H57A H 0.5988 0.7714 0.2535 0.100 Uiso 1 1 calc R
H57B H 0.6921 0.7705 0.3060 0.100 Uiso 1 1 calc R
C50 C 0.5757(8) 0.9079(4) 0.1733(3) 0.113(2) Uani 1 1 d .
H50A H 0.5867 0.8596 0.1534 0.135 Uiso 1 1 calc R
H50B H 0.6485 0.9395 0.1704 0.135 Uiso 1 1 calc R
C47 C 0.7653(8) 1.1829(3) 0.4095(3) 0.117(2) Uani 1 1 d .
H47A H 0.8501 1.1876 0.4267 0.176 Uiso 1 1 calc R
H47B H 0.7305 1.2221 0.4328 0.176 Uiso 1 1 calc R
H47C H 0.7641 1.1825 0.3697 0.176 Uiso 1 1 calc R
C59 C 0.5165(8) 0.6482(3) 0.2635(4) 0.128(3) Uani 1 1 d .
H59A H 0.4733 0.6398 0.2248 0.191 Uiso 1 1 calc R
H59B H 0.4759 0.6148 0.2791 0.191 Uiso 1 1 calc R
H59C H 0.6019 0.6427 0.2605 0.191 Uiso 1 1 calc R
C51 C 0.4578(10) 0.9201(5) 0.1416(4) 0.158(4) Uani 1 1 d .
H51A H 0.3851 0.8898 0.1453 0.237 Uiso 1 1 calc R
H51B H 0.4651 0.9094 0.1004 0.237 Uiso 1 1 calc R
H51C H 0.4497 0.9688 0.1594 0.237 Uiso 1 1 calc R
C68 C 0.6543(6) 0.4920(3) 0.3715(2) 0.0813(17) Uani 1 1 d .
H68A H 0.6598 0.4924 0.4118 0.098 Uiso 1 1 calc R
H68B H 0.5706 0.4986 0.3606 0.098 Uiso 1 1 calc R
C64 C 0.5629(6) 0.3682(3) 0.3396(3) 0.0913(18) Uani 1 1 d .
H64A H 0.5686 0.3758 0.3816 0.110 Uiso 1 1 calc R
H64B H 0.4842 0.3798 0.3279 0.110 Uiso 1 1 calc R
C60 C 0.7963(6) 0.4042(3) 0.3469(3) 0.098(2) Uani 1 1 d .
H60A H 0.8029 0.3585 0.3184 0.118 Uiso 1 1 calc R
H60B H 0.8606 0.4395 0.3423 0.118 Uiso 1 1 calc R
C69 C 0.7500(7) 0.5562(3) 0.3711(3) 0.097(2) Uani 1 1 d .
H69A H 0.8337 0.5541 0.3865 0.116 Uiso 1 1 calc R
H69B H 0.7503 0.5556 0.3309 0.116 Uiso 1 1 calc R
C61 C 0.8235(7) 0.4028(4) 0.4078(3) 0.117(2) Uani 1 1 d .
H61A H 0.7531 0.3737 0.4156 0.140 Uiso 1 1 calc R
H61B H 0.8341 0.4505 0.4368 0.140 Uiso 1 1 calc R
C72 C 0.6641(8) 0.4143(4) 0.2664(3) 0.114(2) Uani 1 1 d .
H72A H 0.6692 0.3663 0.2418 0.137 Uiso 1 1 calc R
H72B H 0.7352 0.4462 0.2624 0.137 Uiso 1 1 calc R
C70 C 0.7112(7) 0.6233(3) 0.4098(3) 0.110(2) Uani 1 1 d D
H70A H 0.7084 0.6223 0.4494 0.132 Uiso 1 1 calc R
H70B H 0.6274 0.6246 0.3938 0.132 Uiso 1 1 calc R
C65 C 0.5585(7) 0.2900(4) 0.3058(3) 0.116(2) Uani 1 1 d D
H65A H 0.6358 0.2766 0.3170 0.140 Uiso 1 1 calc R
H65B H 0.5483 0.2802 0.2635 0.140 Uiso 1 1 calc R
C73 C 0.5415(12) 0.4328(6) 0.2449(3) 0.182(5) Uani 1 1 d D
H73A H 0.4715 0.4024 0.2515 0.218 Uiso 1 1 calc R
H73B H 0.5390 0.4813 0.2693 0.218 Uiso 1 1 calc R
C75 C 0.3862(11) 0.4301(6) 0.1650(4) 0.206(6) Uani 1 1 d D
H75A H 0.3720 0.4763 0.1877 0.309 Uiso 1 1 calc R
H75B H 0.3322 0.3948 0.1742 0.309 Uiso 1 1 calc R
H75C H 0.3686 0.4219 0.1234 0.309 Uiso 1 1 calc R
C66 C 0.4477(9) 0.2484(4) 0.3215(4) 0.170(4) Uani 1 1 d D
H66A H 0.4564 0.2616 0.3643 0.205 Uiso 1 1 calc R
H66B H 0.3712 0.2614 0.3089 0.205 Uiso 1 1 calc R
C71 C 0.7999(8) 0.6901(3) 0.4137(4) 0.136(3) Uani 1 1 d D
H71A H 0.8749 0.6968 0.4403 0.204 Uiso 1 1 calc R
H71B H 0.7598 0.7302 0.4283 0.204 Uiso 1 1 calc R
H71C H 0.8209 0.6856 0.3751 0.204 Uiso 1 1 calc R
C62 C 0.9422(11) 0.3731(6) 0.4143(5) 0.186(5) Uani 1 1 d D
H62A H 0.9288 0.3248 0.3861 0.223 Uiso 1 1 calc R
H62B H 1.0102 0.4007 0.4037 0.223 Uiso 1 1 calc R
C74 C 0.5222(12) 0.4259(9) 0.1802(4) 0.42(2) Uani 1 1 d D
H74A H 0.5397 0.3810 0.1550 0.510 Uiso 1 1 calc R
H74B H 0.5779 0.4639 0.1743 0.510 Uiso 1 1 calc R
C63 C 0.9827(14) 0.3728(7) 0.4758(5) 0.240(8) Uani 1 1 d D
H63A H 0.9629 0.4135 0.5053 0.360 Uiso 1 1 calc R
H63B H 1.0715 0.3744 0.4813 0.360 Uiso 1 1 calc R
H63C H 0.9394 0.3304 0.4795 0.360 Uiso 1 1 calc R
C40 C 0.9483(6) 0.2352(3) -0.0597(2) 0.0856(18) Uani 1 1 d .
H40A H 1.0197 0.2550 -0.0742 0.103 Uiso 1 1 calc R
H40B H 0.9291 0.1846 -0.0819 0.103 Uiso 1 1 calc R
C42 C 0.8086(7) 0.2514(4) -0.1379(3) 0.109(2) Uani 1 1 d .
H42A H 0.7911 0.2005 -0.1591 0.131 Uiso 1 1 calc R
H42B H 0.8816 0.2711 -0.1515 0.131 Uiso 1 1 calc R
C41 C 0.8400(7) 0.2656(4) -0.0732(3) 0.100(2) Uani 1 1 d .
H41A H 0.8585 0.3165 -0.0517 0.120 Uiso 1 1 calc R
H41B H 0.7676 0.2459 -0.0593 0.120 Uiso 1 1 calc R
C43 C 0.6973(9) 0.2815(5) -0.1543(3) 0.140(3) Uani 1 1 d .
H43A H 0.6268 0.2668 -0.1371 0.210 Uiso 1 1 calc R
H43B H 0.6761 0.2643 -0.1967 0.210 Uiso 1 1 calc R
H43C H 0.7189 0.3324 -0.1393 0.210 Uiso 1 1 calc R
C28 C 1.1013(7) 0.2136(3) 0.0085(3) 0.100(2) Uani 1 1 d .
H28A H 1.1641 0.2335 -0.0104 0.120 Uiso 1 1 calc R
H28B H 1.0778 0.1633 -0.0145 0.120 Uiso 1 1 calc R
C30 C 1.2609(9) 0.1772(6) 0.0690(4) 0.153(3) Uani 1 1 d .
H30A H 1.2201 0.1277 0.0530 0.184 Uiso 1 1 calc R
H30B H 1.3187 0.1846 0.0424 0.184 Uiso 1 1 calc R
C29 C 1.1620(9) 0.2226(4) 0.0700(3) 0.130(3) Uani 1 1 d .
H29A H 1.0974 0.2102 0.0919 0.156 Uiso 1 1 calc R
H29B H 1.2004 0.2720 0.0909 0.156 Uiso 1 1 calc R
C31 C 1.3341(12) 0.1927(6) 0.1287(5) 0.203(6) Uani 1 1 d .
H31A H 1.3550 0.2431 0.1497 0.304 Uiso 1 1 calc R
H31B H 1.4098 0.1739 0.1237 0.304 Uiso 1 1 calc R
H31C H 1.2845 0.1710 0.1510 0.304 Uiso 1 1 calc R
C32 C 1.0157(8) 0.3249(3) 0.0418(2) 0.099(2) Uani 1 1 d .
H32A H 1.0380 0.3306 0.0830 0.119 Uiso 1 1 calc R
H32B H 0.9403 0.3441 0.0391 0.119 Uiso 1 1 calc R
C33 C 1.1222(9) 0.3682(4) 0.0237(3) 0.123(3) Uani 1 1 d .
H33A H 1.2008 0.3534 0.0302 0.148 Uiso 1 1 calc R
H33B H 1.1042 0.3611 -0.0181 0.148 Uiso 1 1 calc R
C34 C 1.1313(10) 0.4462(4) 0.0617(4) 0.160(4) Uani 1 1 d D
H34A H 1.0502 0.4593 0.0572 0.192 Uiso 1 1 calc R
H34B H 1.1537 0.4531 0.1031 0.192 Uiso 1 1 calc R
C35 C 1.2285(14) 0.4939(6) 0.0439(6) 0.258(8) Uani 1 1 d D
H35A H 1.3039 0.4748 0.0399 0.387 Uiso 1 1 calc R
H35B H 1.2464 0.5406 0.0739 0.387 Uiso 1 1 calc R
H35C H 1.1965 0.4964 0.0067 0.387 Uiso 1 1 calc R
C36 C 0.8803(7) 0.2128(3) 0.0287(3) 0.098(2) Uani 1 1 d D
H36A H 0.9085 0.2205 0.0698 0.118 Uiso 1 1 calc R
H36B H 0.8113 0.2376 0.0282 0.118 Uiso 1 1 calc R
C37 C 0.8303(7) 0.1340(3) -0.0037(3) 0.104(2) Uani 1 1 d D
H37A H 0.8004 0.1254 -0.0449 0.125 Uiso 1 1 calc R
H37B H 0.8978 0.1082 -0.0030 0.125 Uiso 1 1 calc R
C39 C 0.6766(13) 0.0276(4) -0.0098(5) 0.212(6) Uani 1 1 d D
H39A H 0.6424 0.0202 -0.0497 0.317 Uiso 1 1 calc R
H39B H 0.6126 0.0101 0.0094 0.317 Uiso 1 1 calc R
H39C H 0.7447 0.0027 -0.0104 0.317 Uiso 1 1 calc R
C38 C 0.7240(7) 0.1064(4) 0.0242(4) 0.151(3) Uani 1 1 d D
H38A H 0.6561 0.1319 0.0235 0.181 Uiso 1 1 calc R
H38B H 0.7535 0.1143 0.0652 0.181 Uiso 1 1 calc R
O2 O 0.9480(5) 0.9248(3) 0.6482(2) 0.1215(17) Uani 1 1 d .
C84 C 0.4205(6) 0.6218(3) 0.4816(3) 0.0685(15) Uani 1 1 d .
O3 O 0.8576(6) 0.8157(3) 0.6126(3) 0.160(3) Uani 1 1 d .
C55 C 1.0109(7) 0.8856(4) 0.4833(3) 0.105(2) Uani 1 1 d .
H55A H 1.0135 0.9291 0.5158 0.157 Uiso 1 1 calc R
H55B H 1.0912 0.8718 0.4847 0.157 Uiso 1 1 calc R
H55C H 0.9479 0.8492 0.4863 0.157 Uiso 1 1 calc R
O6 O -0.3760(7) 0.1318(3) 0.1735(3) 0.158(2) Uani 1 1 d .
O8 O 0.0094(8) 1.0825(4) 0.1025(4) 0.193(3) Uani 1 1 d .
O5 O -0.2977(9) 0.0807(4) 0.2280(3) 0.211(4) Uani 1 1 d .
O9 O -0.1241(11) 0.9895(6) 0.0723(5) 0.309(8) Uani 1 1 d .
O14 O 0.3312(4) 0.61062(17) 0.44185(17) 0.0879(13) Uani 1 1 d .
O15 O 0.4789(4) 0.68150(19) 0.51481(17) 0.0885(13) Uani 1 1 d .
C85 C 0.4614(5) 0.5583(2) 0.49192(19) 0.0553(13) Uani 1 1 d .
C86 C 0.5729(5) 0.5663(2) 0.52684(19) 0.0588(13) Uani 1 1 d .
H86 H 0.6226 0.6112 0.5453 0.071 Uiso 1 1 calc R
C79 C 0.4489(5) 0.2587(3) 0.9774(2) 0.0758(16) Uani 1 1 d .
H79 H 0.4036 0.2125 0.9640 0.091 Uiso 1 1 calc R
C78 C 0.5458(5) 0.2803(3) 1.0244(2) 0.0743(16) Uani 1 1 d .
H78 H 0.5636 0.2489 1.0426 0.089 Uiso 1 1 calc R
C77 C 0.6157(5) 0.3480(3) 1.0442(2) 0.0599(13) Uani 1 1 d .
C80 C 0.4186(5) 0.3043(3) 0.9503(2) 0.0620(14) Uani 1 1 d .
C82 C 0.5850(6) 0.3931(3) 1.0167(2) 0.0801(17) Uani 1 1 d .
H82 H 0.6308 0.4391 1.0294 0.096 Uiso 1 1 calc R
C83 C 0.3075(6) 0.2783(4) 0.9011(2) 0.0781(17) Uani 1 1 d .
C81 C 0.4869(6) 0.3712(3) 0.9702(2) 0.0757(16) Uani 1 1 d .
H81 H 0.4677 0.4029 0.9525 0.091 Uiso 1 1 calc R
C76 C 0.7223(6) 0.3695(4) 1.0942(3) 0.0792(17) Uani 1 1 d .
O11 O 0.7373(4) 0.3268(2) 1.11979(17) 0.0942(13) Uani 1 1 d .
O10 O 0.7923(4) 0.4285(2) 1.1066(2) 0.1071(15) Uani 1 1 d .
O13 O 0.2433(4) 0.2194(3) 0.89092(18) 0.1008(14) Uani 1 1 d .
O12 O 0.2886(5) 0.3187(2) 0.8735(2) 0.132(2) Uani 1 1 d .
O7 O 0.0565(3) 0.85130(18) 0.28205(14) 0.0673(10) Uani 1 1 d .
O1 O 0.3630(4) 0.85073(16) 0.43096(14) 0.0734(11) Uani 1 1 d .
O4 O 0.1033(4) 0.42166(19) 0.26613(17) 0.0919(13) Uani 1 1 d .
O16 O 0.3066(4) 0.8642(2) 0.31954(18) 0.1028(13) Uani 1 1 d .
O17 O 0.3453(5) 0.5061(3) 0.32787(19) 0.1212(16) Uani 1 1 d .
C67 C 0.4362(14) 0.1685(4) 0.2931(4) 0.214(6) Uani 1 1 d D
H67A H 0.4901 0.1580 0.2630 0.322 Uiso 1 1 calc R
H67B H 0.3510 0.1472 0.2754 0.322 Uiso 1 1 calc R
H67C H 0.4604 0.1499 0.3228 0.322 Uiso 1 1 calc R
C87 C 0.6117(5) 0.5093(2) 0.53478(19) 0.0576(13) Uani 1 1 d .
H87 H 0.6876 0.5157 0.5582 0.069 Uiso 1 1 calc R
O18 O 0.0847(8) 0.5141(4) 0.3898(4) 0.202(3) Uani 1 1 d .
O19 O 0.8529(10) 0.5737(4) 0.1212(4) 0.222(3) 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
_geom_angle_site_symmetry_3
C1 N1 C10 113.6(3) . .
C1 N1 C19 115.0(4) . .
C10 N1 C19 113.6(3) . .
C21 N8 C20 120.9(4) . .
C21 N9 C22 127.7(4) . .
O9 N10 O8 122.0(8) . .
O9 N10 C24 117.7(9) . .
O8 N10 C24 120.2(10) . .
C12 N6 C13 126.6(4) . .
C12 N5 C11 121.4(4) . .
O5 N7 O6 123.9(10) . .
O5 N7 C15 117.1(9) . .
O6 N7 C15 119.0(7) . .
C3 N3 C4 127.2(4) . .
C3 N2 C2 124.0(4) . .
O2 N4 O3 123.7(6) . .
O2 N4 C6 118.6(6) . .
O3 N4 C6 117.6(6) . .
C56 N12 C52 111.0(4) . .
C56 N12 C48 109.8(4) . .
C52 N12 C48 107.3(4) . .
C56 N12 C44 106.9(4) . .
C52 N12 C44 111.6(4) . .
C48 N12 C44 110.3(4) . .
C40 N11 C32 110.4(4) . .
C40 N11 C28 107.9(4) . .
C32 N11 C28 110.8(5) . .
C40 N11 C36 110.2(5) . .
C32 N11 C36 106.9(4) . .
C28 N11 C36 110.6(5) . .
C68 N13 C60 111.7(4) . .
C68 N13 C64 104.8(4) . .
C60 N13 C64 111.4(5) . .
C68 N13 C72 112.3(4) . .
C60 N13 C72 105.1(5) . .
C64 N13 C72 111.8(5) . .
N1 C1 C2 111.8(4) . .
O1 C3 N2 123.6(4) . .
O1 C3 N3 123.6(5) . .
N2 C3 N3 112.8(4) . .
N3 C4 C9 125.9(4) . .
N3 C4 C5 117.2(4) . .
C9 C4 C5 116.9(5) . .
C6 C5 C4 119.4(4) . .
C5 C6 C7 124.2(5) . .
C5 C6 N4 117.4(5) . .
C7 C6 N4 118.4(6) . .
N2 C2 C1 112.6(4) . .
C8 C9 C4 121.0(5) . .
C6 C7 C8 115.7(5) . .
C9 C8 C7 122.6(5) . .
N1 C10 C11 116.7(4) . .
N5 C11 C10 110.6(4) . .
O4 C12 N5 123.2(5) . .
O4 C12 N6 123.2(5) . .
N5 C12 N6 113.6(4) . .
C14 C13 C18 119.1(6) . .
C14 C13 N6 118.1(5) . .
C18 C13 N6 122.8(6) . .
C13 C14 C15 118.9(6) . .
C16 C15 C14 122.4(8) . .
C16 C15 N7 119.7(8) . .
C14 C15 N7 117.9(7) . .
C17 C18 C13 120.5(7) . .
C18 C17 C16 121.2(7) . .
C15 C16 C17 117.8(7) . .
N1 C19 C20 108.8(4) . .
N8 C20 C19 112.6(4) . .
C23 C22 N9 117.7(5) . .
C23 C22 C27 118.2(6) . .
N9 C22 C27 124.1(5) . .
O7 C21 N8 123.6(4) . .
O7 C21 N9 122.8(5) . .
N8 C21 N9 113.5(4) . .
C24 C23 C22 119.1(6) . .
C25 C24 C23 123.0(6) . .
C25 C24 N10 119.4(8) . .
C23 C24 N10 117.6(8) . .
C26 C27 C22 118.9(6) . .
C26 C25 C24 119.1(7) . .
C25 C26 C27 121.6(7) . .
N12 C52 C53 116.6(4) . .
C49 C48 N12 117.5(5) . .
C50 C49 C48 110.7(6) . .
N12 C56 C57 117.4(4) . .
N12 C44 C45 115.2(4) . .
C52 C53 C54 109.0(5) . .
C46 C45 C44 111.4(5) . .
C47 C46 C45 112.6(6) . .
C55 C54 C53 113.9(6) . .
C57 C58 C59 112.4(6) . .
C58 C57 C56 111.4(5) . .
C49 C50 C51 112.7(7) . .
N13 C68 C69 116.2(5) . .
C65 C64 N13 116.6(5) . .
C61 C60 N13 116.1(6) . .
C70 C69 C68 107.9(5) . .
C60 C61 C62 110.9(7) . .
N13 C72 C73 110.9(6) . .
C69 C70 C71 112.7(6) . .
C64 C65 C66 107.7(6) . .
C74 C73 C72 116.0(8) . .
C67 C66 C65 113.3(7) . .
C63 C62 C61 115.4(9) . .
C73 C74 C75 107.1(8) . .
C41 C40 N11 116.8(5) . .
C41 C42 C43 115.0(6) . .
C40 C41 C42 112.9(5) . .
N11 C28 C29 117.3(6) . .
C31 C30 C29 114.0(9) . .
C28 C29 C30 113.3(7) . .
N11 C32 C33 114.3(5) . .
C34 C33 C32 107.5(7) . .
C35 C34 C33 111.4(8) . .
C37 C36 N11 116.8(5) . .
C38 C37 C36 111.9(5) . .
C37 C38 C39 110.0(7) . .
O15 C84 O14 125.1(4) . .
O15 C84 C85 116.5(5) . .
O14 C84 C85 118.4(5) . .
C86 C85 C87 118.5(4) . 2_666
C86 C85 C84 120.7(5) . .
C87 C85 C84 120.8(5) 2_666 .
C87 C86 C85 120.9(4) . .
C80 C79 C78 121.2(5) . .
C77 C78 C79 120.4(5) . .
C82 C77 C78 117.9(4) . .
C82 C77 C76 122.7(5) . .
C78 C77 C76 119.3(5) . .
C81 C80 C79 118.3(4) . .
C81 C80 C83 123.3(5) . .
C79 C80 C83 118.4(6) . .
C77 C82 C81 121.2(5) . .
O13 C83 O12 124.9(5) . .
O13 C83 C80 118.1(5) . .
O12 C83 C80 117.1(6) . .
C80 C81 C82 120.9(5) . .
O10 C76 O11 124.2(5) . .
O10 C76 C77 117.5(6) . .
O11 C76 C77 118.3(6) . .
C86 C87 C85 120.6(4) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.444(6) .
N1 C10 1.453(6) .
N1 C19 1.476(6) .
N8 C21 1.337(6) .
N8 C20 1.459(6) .
N9 C21 1.366(6) .
N9 C22 1.393(7) .
N10 O9 1.172(9) .
N10 O8 1.201(9) .
N10 C24 1.489(9) .
N6 C12 1.362(6) .
N6 C13 1.412(7) .
N5 C12 1.339(6) .
N5 C11 1.453(6) .
N7 O5 1.210(8) .
N7 O6 1.220(8) .
N7 C15 1.484(11) .
N3 C3 1.371(6) .
N3 C4 1.389(6) .
N2 C3 1.335(6) .
N2 C2 1.437(6) .
N4 O2 1.200(7) .
N4 O3 1.225(7) .
N4 C6 1.499(7) .
N12 C56 1.505(7) .
N12 C52 1.505(6) .
N12 C48 1.521(6) .
N12 C44 1.525(6) .
N11 C40 1.509(6) .
N11 C32 1.512(7) .
N11 C28 1.514(8) .
N11 C36 1.520(8) .
N13 C68 1.505(7) .
N13 C60 1.513(8) .
N13 C64 1.528(8) .
N13 C72 1.528(7) .
C1 C2 1.503(6) .
C3 O1 1.225(5) .
C4 C9 1.391(6) .
C4 C5 1.403(6) .
C5 C6 1.359(7) .
C6 C7 1.369(7) .
C9 C8 1.362(7) .
C7 C8 1.371(7) .
C10 C11 1.521(7) .
C12 O4 1.237(5) .
C13 C14 1.349(8) .
C13 C18 1.409(8) .
C14 C15 1.388(8) .
C15 C16 1.368(10) .
C18 C17 1.348(9) .
C17 C16 1.369(11) .
C19 C20 1.523(7) .
C22 C23 1.379(7) .
C22 C27 1.408(8) .
C21 O7 1.232(5) .
C23 C24 1.359(9) .
C24 C25 1.342(10) .
C27 C26 1.385(9) .
C25 C26 1.324(9) .
C52 C53 1.527(7) .
C48 C49 1.495(7) .
C49 C50 1.488(8) .
C56 C57 1.516(7) .
C44 C45 1.534(8) .
C53 C54 1.527(8) .
C45 C46 1.525(8) .
C46 C47 1.508(9) .
C54 C55 1.515(8) .
C58 C57 1.490(9) .
C58 C59 1.523(9) .
C50 C51 1.540(10) .
C68 C69 1.552(9) .
C64 C65 1.517(9) .
C60 C61 1.494(9) .
C69 C70 1.515(9) .
C61 C62 1.529(11) .
C72 C73 1.541(12) .
C70 C71 1.5196(11) .
C65 C66 1.5204(11) .
C73 C74 1.5192(11) .
C75 C74 1.5197(11) .
C66 C67 1.5196(11) .
C62 C63 1.5195(11) .
C40 C41 1.478(8) .
C42 C41 1.494(8) .
C42 C43 1.524(9) .
C28 C29 1.519(9) .
C30 C31 1.502(11) .
C30 C29 1.520(12) .
C32 C33 1.539(10) .
C33 C34 1.527(10) .
C34 C35 1.5194(11) .
C36 C37 1.5197(11) .
C37 C38 1.5198(11) .
C39 C38 1.5197(11) .
C84 O15 1.245(6) .
C84 O14 1.248(6) .
C84 C85 1.527(7) .
C85 C86 1.377(7) .
C85 C87 1.390(6) 2_666
C86 C87 1.366(6) .
C79 C80 1.375(7) .
C79 C78 1.387(7) .
C78 C77 1.377(7) .
C77 C82 1.373(7) .
C77 C76 1.504(7) .
C80 C81 1.357(7) .
C80 C83 1.517(8) .
C82 C81 1.387(7) .
C83 O13 1.231(7) .
C83 O12 1.259(7) .
C76 O10 1.251(7) .
C76 O11 1.255(7) .
C87 C85 1.390(6) 2_666
