#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180315 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/29/7152975.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_7152975
loop_
_publ_author_name
'Bose, Purnandhu'
'Dutta, Ranjan'
'Ghosh, Pradyut'
_publ_section_title
;
 Tris(2-aminoethyl)amine based tripodal urea receptors for oxalate:
 encapsulation of staggered vs. planar conformers.
;
_journal_issue                   28
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4581
_journal_page_last               4584
_journal_paper_doi               10.1039/c3ob41071d
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C94 H132 N22 O10'
_chemical_formula_weight         1730.22
_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                91.050(7)
_cell_angle_beta                 93.994(7)
_cell_angle_gamma                117.167(7)
_cell_formula_units_Z            2
_cell_length_a                   12.541(3)
_cell_length_b                   13.299(3)
_cell_length_c                   33.259(9)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.92
_cell_volume                     4915(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'MERCURY 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            53158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLOCK
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       COLORLESS
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    CONSTRN
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         16958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0965
_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)+(0.0709P)²+27.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2751
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                13486
_reflns_number_total             16958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41071d.txt
_cod_data_source_block           complex1
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_sg_symbol_H-M      'P-1 '
_cod_database_code               7152975
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
N21 N 0.0015(4) 0.2477(3) 0.40488(12) 0.0207(9) Uani 1 1 d .
N16 N 0.1562(4) 0.4529(4) 0.83296(12) 0.0249(9) Uani 1 1 d .
H16 H 0.1529 0.4398 0.8074 0.030 Uiso 1 1 calc R
N22 N 0.7567(4) 0.2280(3) 0.91239(13) 0.0227(9) Uani 1 1 d .
N1 N 0.5687(4) 0.8608(3) 0.69720(12) 0.0221(9) Uani 1 1 d .
N9 N 0.5827(4) 0.4975(3) 0.69492(13) 0.0252(9) Uani 1 1 d .
H9 H 0.5179 0.4790 0.7067 0.030 Uiso 1 1 calc R
N8 N 0.6353(4) 0.6756(3) 0.72179(13) 0.0241(9) Uani 1 1 d .
H8 H 0.5713 0.6445 0.7344 0.029 Uiso 1 1 calc R
N3 N 0.4720(4) 0.7540(3) 0.83406(12) 0.0234(9) Uani 1 1 d .
H3 H 0.4504 0.6957 0.8178 0.028 Uiso 1 1 calc R
N19 N 0.5722(4) 0.4637(3) 0.80525(13) 0.0234(9) Uani 1 1 d .
H19 H 0.5214 0.4814 0.7927 0.028 Uiso 1 1 calc R
N18 N 0.4363(4) 0.2796(3) 0.78541(13) 0.0244(9) Uani 1 1 d .
H18 H 0.3955 0.3070 0.7719 0.029 Uiso 1 1 calc R
N11 N 0.1830(4) 0.0951(3) 0.79597(13) 0.0277(10) Uani 1 1 d .
N5 N 0.3535(4) 0.6734(4) 0.65169(13) 0.0266(10) Uani 1 1 d .
H5 H 0.3558 0.6742 0.6776 0.032 Uiso 1 1 calc R
N6 N 0.1735(4) 0.5140(4) 0.65326(12) 0.0240(9) Uani 1 1 d .
H6 H 0.1858 0.5299 0.6789 0.029 Uiso 1 1 calc R
N15 N 0.1539(4) 0.2798(4) 0.83694(14) 0.0310(10) Uani 1 1 d .
H15 H 0.1578 0.2811 0.8112 0.037 Uiso 1 1 calc R
N10 N 0.3328(4) 0.0099(4) 0.67391(15) 0.0350(11) Uani 1 1 d .
N2 N 0.4549(4) 0.8346(4) 0.77564(13) 0.0277(10) Uani 1 1 d .
H2 H 0.4233 0.7665 0.7652 0.033 Uiso 1 1 calc R
N13 N 0.1926(4) 0.2210(4) 0.65824(14) 0.0303(10) Uani 1 1 d .
H13 H 0.2286 0.2758 0.6762 0.036 Uiso 1 1 calc R
N12 N 0.0991(4) 0.1284(4) 0.71213(15) 0.0347(11) Uani 1 1 d .
H12 H 0.1317 0.1944 0.7244 0.042 Uiso 1 1 calc R
N20 N 0.8048(4) 0.9512(4) 0.83772(17) 0.0413(12) Uani 1 1 d .
C51 C 0.2961(5) 0.0954(4) 0.81018(17) 0.0293(12) Uani 1 1 d .
H51A H 0.2831 0.0178 0.8114 0.035 Uiso 1 1 calc R
H51B H 0.3208 0.1305 0.8373 0.035 Uiso 1 1 calc R
N17 N 0.2018(6) 0.7743(5) 0.96807(15) 0.0493(14) Uani 1 1 d .
N14 N 0.5523(6) 0.5718(5) 0.5669(2) 0.0582(16) Uani 1 1 d .
N4 N 0.4618(6) 0.4058(5) 0.94173(19) 0.0617(17) Uani 1 1 d .
N7 N -0.1137(7) 0.1897(6) 0.51570(18) 0.099(3) Uani 1 1 d .
C61 C 0.2799(4) 0.4167(4) 0.74197(14) 0.0208(10) Uani 1 1 d .
C67 C 0.1037(4) 0.2209(4) 0.39674(15) 0.0223(10) Uani 1 1 d .
H67A H 0.1683 0.2879 0.3871 0.027 Uiso 1 1 calc R
H67B H 0.0752 0.1622 0.3751 0.027 Uiso 1 1 calc R
C62 C 0.3406(4) 0.5424(4) 0.75106(14) 0.0186(10) Uani 1 1 d .
C23 C 0.6638(4) 0.6114(4) 0.69730(15) 0.0225(10) Uani 1 1 d .
C13 C 0.2546(4) 0.5921(4) 0.62915(15) 0.0216(10) Uani 1 1 d .
C54 C 0.6822(4) 0.5520(4) 0.82083(15) 0.0226(10) Uani 1 1 d .
C64 C -0.2236(4) 0.1411(4) 0.41836(15) 0.0246(11) Uani 1 1 d .
H64A H -0.2575 0.1505 0.3925 0.030 Uiso 1 1 calc R
H64B H -0.2093 0.2047 0.4365 0.030 Uiso 1 1 calc R
C29 C 0.5052(4) 0.2988(4) 0.68070(15) 0.0229(11) Uani 1 1 d .
H29 H 0.4437 0.2876 0.6969 0.027 Uiso 1 1 calc R
C63 C -0.1068(4) 0.1369(4) 0.41344(15) 0.0217(10) Uani 1 1 d .
H63A H -0.1211 0.0818 0.3916 0.026 Uiso 1 1 calc R
H63B H -0.0855 0.1090 0.4379 0.026 Uiso 1 1 calc R
C49 C 0.1778(4) 0.6345(4) 0.81535(15) 0.0254(11) Uani 1 1 d .
H49 H 0.1716 0.6111 0.7884 0.030 Uiso 1 1 calc R
C21 C 0.6837(4) 0.8607(4) 0.69350(15) 0.0255(11) Uani 1 1 d .
H21A H 0.7470 0.9382 0.6946 0.031 Uiso 1 1 calc R
H21B H 0.6817 0.8252 0.6675 0.031 Uiso 1 1 calc R
C28 C 0.5078(4) 0.2068(4) 0.66197(15) 0.0242(11) Uani 1 1 d .
C45 C 0.1740(4) 0.5947(4) 0.88563(15) 0.0225(10) Uani 1 1 d .
H45 H 0.1657 0.5460 0.9062 0.027 Uiso 1 1 calc R
C47 C 0.2052(4) 0.7804(4) 0.86431(15) 0.0234(11) Uani 1 1 d .
H47 H 0.2193 0.8540 0.8708 0.028 Uiso 1 1 calc R
C46 C 0.1923(4) 0.7048(4) 0.89450(15) 0.0245(11) Uani 1 1 d .
C75 C -0.0270(5) 0.2999(4) 0.36795(15) 0.0244(11) Uani 1 1 d .
H75A H -0.0949 0.3134 0.3728 0.029 Uiso 1 1 calc R
H75B H 0.0414 0.3729 0.3651 0.029 Uiso 1 1 calc R
C14 C 0.0735(4) 0.4114(4) 0.63963(15) 0.0209(10) Uani 1 1 d .
C83 C 0.8681(4) 0.2254(4) 0.93232(16) 0.0252(11) Uani 1 1 d .
H83A H 0.8762 0.2478 0.9607 0.030 Uiso 1 1 calc R
H83B H 0.9381 0.2812 0.9204 0.030 Uiso 1 1 calc R
C76 C -0.0559(5) 0.2306(4) 0.32840(15) 0.0266(11) Uani 1 1 d .
H76A H -0.1211 0.1556 0.3312 0.032 Uiso 1 1 calc R
H76B H 0.0139 0.2225 0.3218 0.032 Uiso 1 1 calc R
C30 C 0.4108(5) 0.0964(4) 0.66840(16) 0.0258(11) Uani 1 1 d .
C59 C 0.6907(4) 0.6604(4) 0.82318(15) 0.0235(11) Uani 1 1 d .
H59 H 0.6242 0.6707 0.8148 0.028 Uiso 1 1 calc R
C3 C 0.4842(4) 0.8526(4) 0.81619(16) 0.0256(11) Uani 1 1 d .
C87 C 0.6492(4) 0.1525(4) 0.93455(16) 0.0254(11) Uani 1 1 d .
H87A H 0.6380 0.0756 0.9314 0.030 Uiso 1 1 calc R
H87B H 0.6688 0.1751 0.9631 0.030 Uiso 1 1 calc R
C44 C 0.1680(4) 0.5584(4) 0.84507(14) 0.0200(10) Uani 1 1 d .
C68 C 0.1558(5) 0.1819(5) 0.43263(15) 0.0266(11) Uani 1 1 d .
H68A H 0.1971 0.2438 0.4528 0.032 Uiso 1 1 calc R
H68B H 0.0914 0.1203 0.4448 0.032 Uiso 1 1 calc R
C60 C 0.8023(4) 0.8637(5) 0.83869(17) 0.0294(12) Uani 1 1 d .
C4 C 0.4901(4) 0.7377(4) 0.87464(16) 0.0269(11) Uani 1 1 d .
C53 C 0.5390(4) 0.3505(4) 0.80849(16) 0.0249(11) Uani 1 1 d .
C39 C 0.3230(5) 0.3513(5) 0.61408(17) 0.0305(12) Uani 1 1 d .
H39 H 0.3616 0.4010 0.6365 0.037 Uiso 1 1 calc R
C48 C 0.1964(5) 0.7428(4) 0.82463(15) 0.0263(11) Uani 1 1 d .
H48 H 0.2030 0.7911 0.8040 0.032 Uiso 1 1 calc R
C71 C 0.0347(5) 0.3300(4) 0.44153(15) 0.0260(11) Uani 1 1 d .
H71A H -0.0316 0.3477 0.4443 0.031 Uiso 1 1 calc R
H71B H 0.0413 0.2913 0.4653 0.031 Uiso 1 1 calc R
C31 C 0.1173(5) 0.0053(4) 0.76363(17) 0.0315(12) Uani 1 1 d .
H31A H 0.0706 -0.0655 0.7759 0.038 Uiso 1 1 calc R
H31B H 0.1752 -0.0043 0.7483 0.038 Uiso 1 1 calc R
C65 C -0.3107(4) 0.0301(5) 0.43555(16) 0.0275(11) Uani 1 1 d .
H65A H -0.3267 -0.0322 0.4165 0.033 Uiso 1 1 calc R
H65B H -0.2729 0.0192 0.4604 0.033 Uiso 1 1 calc R
C43 C 0.1488(4) 0.3659(4) 0.85703(16) 0.0255(11) Uani 1 1 d .
C77 C -0.0926(5) 0.2875(5) 0.29411(17) 0.0325(12) Uani 1 1 d .
H77A H -0.1190 0.2372 0.2700 0.039 Uiso 1 1 calc R
H77B H -0.1603 0.2982 0.3015 0.039 Uiso 1 1 calc R
C22 C 0.7124(5) 0.7974(4) 0.72708(16) 0.0266(11) Uani 1 1 d .
H22A H 0.7959 0.8129 0.7272 0.032 Uiso 1 1 calc R
H22B H 0.7017 0.8248 0.7530 0.032 Uiso 1 1 calc R
C1 C 0.5840(5) 0.9536(4) 0.72588(16) 0.0281(12) Uani 1 1 d .
H1A H 0.6008 1.0206 0.7111 0.034 Uiso 1 1 calc R
H1B H 0.6531 0.9710 0.7449 0.034 Uiso 1 1 calc R
C24 C 0.5940(4) 0.4087(4) 0.67560(15) 0.0230(10) Uani 1 1 d .
C69 C 0.2434(5) 0.1426(5) 0.41800(16) 0.0301(12) Uani 1 1 d .
H69A H 0.3043 0.2033 0.4043 0.036 Uiso 1 1 calc R
H69B H 0.2004 0.0790 0.3985 0.036 Uiso 1 1 calc R
C58 C 0.7984(4) 0.7539(4) 0.83799(15) 0.0243(11) Uani 1 1 d .
C91 C 0.7315(5) 0.1841(4) 0.86852(15) 0.0258(11) Uani 1 1 d .
H91A H 0.7123 0.1047 0.8676 0.031 Uiso 1 1 calc R
H91B H 0.6609 0.1893 0.8571 0.031 Uiso 1 1 calc R
C17 C -0.1201(5) 0.1960(5) 0.61955(16) 0.0312(12) Uani 1 1 d .
H17 H -0.1834 0.1245 0.6126 0.037 Uiso 1 1 calc R
C15 C 0.0393(5) 0.3743(4) 0.59937(16) 0.0279(12) Uani 1 1 d .
H15A H 0.0796 0.4202 0.5791 0.033 Uiso 1 1 calc R
C11 C 0.5131(5) 0.8691(4) 0.65802(15) 0.0254(11) Uani 1 1 d .
H11A H 0.5740 0.9262 0.6432 0.030 Uiso 1 1 calc R
H11B H 0.4528 0.8938 0.6624 0.030 Uiso 1 1 calc R
C79 C 0.7750(5) 0.3502(4) 0.91441(16) 0.0269(11) Uani 1 1 d .
H79A H 0.8488 0.3976 0.9024 0.032 Uiso 1 1 calc R
H79B H 0.7094 0.3529 0.8980 0.032 Uiso 1 1 calc R
C92 C 0.8330(5) 0.2452(5) 0.84204(16) 0.0322(12) Uani 1 1 d .
H92A H 0.9001 0.2301 0.8498 0.039 Uiso 1 1 calc R
H92B H 0.8608 0.3263 0.8449 0.039 Uiso 1 1 calc R
C52 C 0.3953(5) 0.1575(4) 0.78353(17) 0.0274(11) Uani 1 1 d .
H52A H 0.4629 0.1433 0.7915 0.033 Uiso 1 1 calc R
H52B H 0.3671 0.1280 0.7559 0.033 Uiso 1 1 calc R
C19 C 0.0084(5) 0.3413(4) 0.66955(16) 0.0270(11) Uani 1 1 d .
H19A H 0.0292 0.3667 0.6966 0.032 Uiso 1 1 calc R
C50 C 0.1979(5) 0.7425(5) 0.93543(17) 0.0322(12) Uani 1 1 d .
C18 C -0.0864(5) 0.2348(5) 0.65932(16) 0.0305(12) Uani 1 1 d .
H18A H -0.1276 0.1892 0.6796 0.037 Uiso 1 1 calc R
C16 C -0.0570(5) 0.2665(5) 0.58984(16) 0.0319(12) Uani 1 1 d .
C12 C 0.4542(5) 0.7580(4) 0.63262(15) 0.0261(11) Uani 1 1 d .
H12A H 0.4264 0.7703 0.6061 0.031 Uiso 1 1 calc R
H12B H 0.5131 0.7308 0.6292 0.031 Uiso 1 1 calc R
C33 C 0.1105(5) 0.1200(4) 0.67192(17) 0.0287(12) Uani 1 1 d .
C2 C 0.4752(5) 0.9264(4) 0.74918(16) 0.0297(12) Uani 1 1 d .
H2A H 0.4876 0.9933 0.7651 0.036 Uiso 1 1 calc R
H2B H 0.4046 0.9050 0.7304 0.036 Uiso 1 1 calc R
C85 C 0.9779(5) 0.1152(5) 0.95265(17) 0.0339(13) Uani 1 1 d .
H85A H 0.9739 0.1291 0.9811 0.041 Uiso 1 1 calc R
H85B H 1.0502 0.1772 0.9442 0.041 Uiso 1 1 calc R
C34 C 0.2249(5) 0.2457(5) 0.61884(16) 0.0295(12) Uani 1 1 d .
C9 C 0.4705(4) 0.6289(4) 0.88460(16) 0.0269(11) Uani 1 1 d .
H9A H 0.4445 0.5714 0.8644 0.032 Uiso 1 1 calc R
C72 C 0.1494(5) 0.4411(4) 0.44171(16) 0.0310(12) Uani 1 1 d .
H72A H 0.1399 0.4874 0.4210 0.037 Uiso 1 1 calc R
H72B H 0.2158 0.4261 0.4359 0.037 Uiso 1 1 calc R
C84 C 0.8685(5) 0.1112(5) 0.92867(19) 0.0340(13) Uani 1 1 d .
H84A H 0.7959 0.0533 0.9386 0.041 Uiso 1 1 calc R
H84B H 0.8691 0.0913 0.9005 0.041 Uiso 1 1 calc R
C88 C 0.5306(5) 0.1514(5) 0.92212(18) 0.0333(13) Uani 1 1 d .
H88A H 0.5374 0.2262 0.9271 0.040 Uiso 1 1 calc R
H88B H 0.5096 0.1308 0.8935 0.040 Uiso 1 1 calc R
C57 C 0.8987(5) 0.7403(5) 0.85067(19) 0.0357(14) Uani 1 1 d .
H57 H 0.9698 0.8016 0.8612 0.043 Uiso 1 1 calc R
C55 C 0.7840(5) 0.5400(5) 0.8325(2) 0.0368(14) Uani 1 1 d .
H55 H 0.7808 0.4688 0.8304 0.044 Uiso 1 1 calc R
C38 C 0.3628(5) 0.3820(5) 0.57617(18) 0.0368(13) Uani 1 1 d .
C32 C 0.0336(5) 0.0297(5) 0.73496(19) 0.0356(13) Uani 1 1 d .
H32A H -0.0122 -0.0355 0.7164 0.043 Uiso 1 1 calc R
H32B H -0.0228 0.0422 0.7503 0.043 Uiso 1 1 calc R
C35 C 0.1659(6) 0.1743(5) 0.58460(18) 0.0363(13) Uani 1 1 d .
H35 H 0.0996 0.1049 0.5872 0.044 Uiso 1 1 calc R
C86 C 0.9847(6) 0.0044(6) 0.94647(19) 0.0436(16) Uani 1 1 d .
H86A H 0.9152 -0.0564 0.9561 0.065 Uiso 1 1 calc R
H86B H 1.0560 0.0100 0.9611 0.065 Uiso 1 1 calc R
H86C H 0.9870 -0.0102 0.9183 0.065 Uiso 1 1 calc R
C27 C 0.5984(6) 0.2192(5) 0.6384(2) 0.0421(15) Uani 1 1 d .
H27 H 0.6000 0.1569 0.6259 0.051 Uiso 1 1 calc R
C8 C 0.4895(5) 0.6061(5) 0.92432(17) 0.0362(13) Uani 1 1 d .
C93 C 0.7844(6) 0.2018(6) 0.79854(18) 0.0445(15) Uani 1 1 d .
H93A H 0.7626 0.1219 0.7958 0.053 Uiso 1 1 calc R
H93B H 0.7121 0.2099 0.7923 0.053 Uiso 1 1 calc R
C80 C 0.7816(6) 0.4012(5) 0.95678(17) 0.0345(13) Uani 1 1 d .
H80A H 0.7058 0.3589 0.9684 0.041 Uiso 1 1 calc R
H80B H 0.8446 0.3964 0.9740 0.041 Uiso 1 1 calc R
C25 C 0.6853(5) 0.4211(5) 0.65183(19) 0.0364(14) Uani 1 1 d .
H25 H 0.7458 0.4931 0.6479 0.044 Uiso 1 1 calc R
C78 C 0.0073(6) 0.4007(5) 0.28442(19) 0.0448(16) Uani 1 1 d .
H78A H 0.0277 0.4539 0.3071 0.067 Uiso 1 1 calc R
H78B H -0.0191 0.4282 0.2613 0.067 Uiso 1 1 calc R
H78C H 0.0767 0.3920 0.2787 0.067 Uiso 1 1 calc R
C66 C -0.4284(5) 0.0278(5) 0.44409(18) 0.0362(13) Uani 1 1 d .
H66A H -0.4135 0.0875 0.4638 0.054 Uiso 1 1 calc R
H66B H -0.4800 -0.0438 0.4543 0.054 Uiso 1 1 calc R
H66C H -0.4666 0.0382 0.4196 0.054 Uiso 1 1 calc R
C70 C 0.3051(6) 0.1071(6) 0.45204(19) 0.0439(15) Uani 1 1 d .
H70A H 0.3505 0.1705 0.4709 0.066 Uiso 1 1 calc R
H70B H 0.3583 0.0821 0.4410 0.066 Uiso 1 1 calc R
H70C H 0.2454 0.0465 0.4656 0.066 Uiso 1 1 calc R
C36 C 0.2052(6) 0.2059(6) 0.54677(18) 0.0476(16) Uani 1 1 d .
H36 H 0.1647 0.1571 0.5243 0.057 Uiso 1 1 calc R
C73 C 0.1771(6) 0.5043(5) 0.48300(19) 0.0419(15) Uani 1 1 d .
H73A H 0.1104 0.5192 0.4884 0.050 Uiso 1 1 calc R
H73B H 0.1837 0.4561 0.5036 0.050 Uiso 1 1 calc R
C42 C 0.1529(7) 0.1849(5) 0.85780(17) 0.0424(16) Uani 1 1 d .
H42A H 0.1014 0.1685 0.8798 0.051 Uiso 1 1 calc R
H42B H 0.2336 0.2043 0.8692 0.051 Uiso 1 1 calc R
C10 C 0.4727(6) 0.4942(6) 0.93385(19) 0.0444(15) Uani 1 1 d .
C37 C 0.3040(6) 0.3091(6) 0.54174(19) 0.0465(16) Uani 1 1 d .
H37 H 0.3305 0.3294 0.5163 0.056 Uiso 1 1 calc R
C56 C 0.8899(5) 0.6320(5) 0.8472(2) 0.0452(17) Uani 1 1 d .
H56 H 0.9567 0.6216 0.8549 0.054 Uiso 1 1 calc R
C90 C 0.3156(5) 0.0710(6) 0.9402(2) 0.0447(15) Uani 1 1 d .
H90A H 0.3260 0.1437 0.9498 0.067 Uiso 1 1 calc R
H90B H 0.2577 0.0131 0.9552 0.067 Uiso 1 1 calc R
H90C H 0.2875 0.0585 0.9121 0.067 Uiso 1 1 calc R
C81 C 0.8078(7) 0.5238(5) 0.9544(2) 0.0486(17) Uani 1 1 d .
H81A H 0.7474 0.5284 0.9357 0.058 Uiso 1 1 calc R
H81B H 0.8855 0.5663 0.9439 0.058 Uiso 1 1 calc R
C89 C 0.4343(5) 0.0675(5) 0.9458(2) 0.0397(14) Uani 1 1 d .
H89A H 0.4625 0.0817 0.9742 0.048 Uiso 1 1 calc R
H89B H 0.4215 -0.0080 0.9378 0.048 Uiso 1 1 calc R
C41 C 0.1072(6) 0.0798(5) 0.82896(18) 0.0378(14) Uani 1 1 d .
H41A H 0.1030 0.0166 0.8441 0.045 Uiso 1 1 calc R
H41B H 0.0263 0.0608 0.8177 0.045 Uiso 1 1 calc R
C5 C 0.5285(7) 0.8226(5) 0.90552(17) 0.0452(16) Uani 1 1 d .
H5A H 0.5413 0.8952 0.8998 0.054 Uiso 1 1 calc R
C26 C 0.6870(6) 0.3277(5) 0.6341(2) 0.0501(18) Uani 1 1 d .
H26 H 0.7499 0.3380 0.6186 0.060 Uiso 1 1 calc R
C20 C -0.0890(6) 0.2250(6) 0.54828(19) 0.056(2) Uani 1 1 d .
C40 C 0.4677(6) 0.4886(6) 0.5716(2) 0.0437(15) Uani 1 1 d .
C74 C 0.2925(7) 0.6160(6) 0.4862(2) 0.062(2) Uani 1 1 d .
H74A H 0.3588 0.6023 0.4803 0.094 Uiso 1 1 calc R
H74B H 0.3070 0.6497 0.5131 0.094 Uiso 1 1 calc R
H74C H 0.2846 0.6663 0.4673 0.094 Uiso 1 1 calc R
C6 C 0.5472(9) 0.7973(6) 0.9448(2) 0.071(3) Uani 1 1 d .
H6A H 0.5731 0.8542 0.9652 0.085 Uiso 1 1 calc R
C7 C 0.5286(8) 0.6902(6) 0.9547(2) 0.061(2) Uani 1 1 d .
H7 H 0.5421 0.6753 0.9813 0.073 Uiso 1 1 calc R
C82 C 0.8086(9) 0.5773(6) 0.9954(3) 0.076(3) Uani 1 1 d .
H82A H 0.7307 0.5378 1.0053 0.114 Uiso 1 1 calc R
H82B H 0.8276 0.6553 0.9927 0.114 Uiso 1 1 calc R
H82C H 0.8679 0.5726 1.0140 0.114 Uiso 1 1 calc R
O7 O 0.1786(3) 0.3591(3) 0.75400(10) 0.0235(7) Uani 1 1 d .
O9 O 0.2986(3) 0.6016(3) 0.73410(10) 0.0230(7) Uani 1 1 d .
O10 O 0.4348(3) 0.5799(3) 0.77556(10) 0.0247(8) Uani 1 1 d .
O8 O 0.3391(3) 0.3792(3) 0.72266(10) 0.0232(7) Uani 1 1 d .
O5 O 0.1376(3) 0.3677(3) 0.89363(11) 0.0318(9) Uani 1 1 d .
O2 O 0.2394(3) 0.5903(3) 0.59271(10) 0.0309(9) Uani 1 1 d .
O1 O 0.5167(3) 0.9440(3) 0.83453(11) 0.0308(8) Uani 1 1 d .
O3 O 0.7533(3) 0.6507(3) 0.67836(12) 0.0304(8) Uani 1 1 d .
O6 O 0.5956(3) 0.3140(3) 0.82993(13) 0.0354(9) Uani 1 1 d .
O4 O 0.0539(3) 0.0321(3) 0.65083(12) 0.0368(9) Uani 1 1 d .
C94 C 0.8722(7) 0.2628(8) 0.7693(2) 0.075(3) Uani 1 1 d .
H94A H 0.8916 0.3415 0.7711 0.113 Uiso 1 1 calc R
H94B H 0.8382 0.2315 0.7425 0.113 Uiso 1 1 calc R
H94C H 0.9440 0.2550 0.7754 0.113 Uiso 1 1 calc R
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
C67 N21 C75 108.7(4) . .
C67 N21 C71 111.5(4) . .
C75 N21 C71 109.3(4) . .
C67 N21 C63 107.7(4) . .
C75 N21 C63 111.2(4) . .
C71 N21 C63 108.5(4) . .
C44 N16 C43 128.2(4) . .
C44 N16 H16 115.9 . .
C43 N16 H16 115.9 . .
C87 N22 C91 107.9(4) . .
C87 N22 C83 108.7(4) . .
C91 N22 C83 111.8(4) . .
C87 N22 C79 110.5(4) . .
C91 N22 C79 108.9(4) . .
C83 N22 C79 109.1(4) . .
C21 N1 C11 111.8(4) . .
C21 N1 C1 110.3(4) . .
C11 N1 C1 110.7(4) . .
C23 N9 C24 127.5(4) . .
C23 N9 H9 116.2 . .
C24 N9 H9 116.2 . .
C23 N8 C22 120.3(4) . .
C23 N8 H8 119.8 . .
C22 N8 H8 119.8 . .
C4 N3 C3 128.6(4) . .
C4 N3 H3 115.7 . .
C3 N3 H3 115.7 . .
C53 N19 C54 124.9(4) . .
C53 N19 H19 117.6 . .
C54 N19 H19 117.6 . .
C53 N18 C52 120.3(4) . .
C53 N18 H18 119.8 . .
C52 N18 H18 119.8 . .
C41 N11 C51 111.3(5) . .
C41 N11 C31 109.9(4) . .
C51 N11 C31 110.7(4) . .
C13 N5 C12 121.3(4) . .
C13 N5 H5 119.4 . .
C12 N5 H5 119.4 . .
C13 N6 C14 126.0(4) . .
C13 N6 H6 117.0 . .
C14 N6 H6 117.0 . .
C43 N15 C42 121.2(5) . .
C43 N15 H15 119.4 . .
C42 N15 H15 119.4 . .
C3 N2 C2 122.4(4) . .
C3 N2 H2 118.8 . .
C2 N2 H2 118.8 . .
C33 N13 C34 128.3(5) . .
C33 N13 H13 115.8 . .
C34 N13 H13 115.8 . .
C33 N12 C32 122.2(5) . .
C33 N12 H12 118.9 . .
C32 N12 H12 118.9 . .
N11 C51 C52 112.8(4) . .
N11 C51 H51A 109.0 . .
C52 C51 H51A 109.0 . .
N11 C51 H51B 109.0 . .
C52 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
O7 C61 O7 0.0(3) 1 .
O7 C61 O8 126.1(5) 1 1
O7 C61 O8 126.1(5) . 1
O7 C61 O8 126.1(5) 1 .
O7 C61 O8 126.1(5) . .
O8 C61 O8 0.0(4) 1 .
O7 C61 C62 118.6(4) 1 .
O7 C61 C62 118.6(4) . .
O8 C61 C62 115.4(4) 1 .
O8 C61 C62 115.4(4) . .
N21 C67 C68 116.0(4) . .
N21 C67 H67A 108.3 . .
C68 C67 H67A 108.3 . .
N21 C67 H67B 108.3 . .
C68 C67 H67B 108.3 . .
H67A C67 H67B 107.4 . .
O9 C62 O9 0.0(4) 1 .
O9 C62 O10 125.4(4) 1 1
O9 C62 O10 125.4(4) . 1
O9 C62 O10 125.4(4) 1 .
O9 C62 O10 125.4(4) . .
O10 C62 O10 0.0(4) 1 .
O9 C62 C61 119.5(4) 1 .
O9 C62 C61 119.5(4) . .
O10 C62 C61 115.1(4) 1 .
O10 C62 C61 115.1(4) . .
O3 C23 N8 122.9(5) . .
O3 C23 N9 122.9(5) . .
N8 C23 N9 114.2(4) . .
O2 C13 N5 123.7(4) . .
O2 C13 N6 124.4(4) . .
N5 C13 N6 111.9(4) . .
C55 C54 N19 124.6(5) . .
C55 C54 C59 118.2(5) . .
N19 C54 C59 117.1(4) . .
C63 C64 C65 108.3(4) . .
C63 C64 H64A 110.0 . .
C65 C64 H64A 110.0 . .
C63 C64 H64B 110.0 . .
C65 C64 H64B 110.0 . .
H64A C64 H64B 108.4 . .
C28 C29 C24 120.8(5) . .
C28 C29 H29 119.6 . .
C24 C29 H29 119.6 . .
C64 C63 N21 117.0(4) . .
C64 C63 H63A 108.0 . .
N21 C63 H63A 108.0 . .
C64 C63 H63B 108.0 . .
N21 C63 H63B 108.0 . .
H63A C63 H63B 107.3 . .
C48 C49 C44 122.3(5) . .
C48 C49 H49 118.9 . .
C44 C49 H49 118.9 . .
N1 C21 C22 111.7(4) . .
N1 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N1 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C27 C28 C29 121.5(5) . .
C27 C28 C30 121.6(5) . .
C29 C28 C30 116.8(5) . .
C46 C45 C44 119.2(4) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C48 C47 C46 118.3(5) . .
C48 C47 H47 120.9 . .
C46 C47 H47 120.9 . .
C45 C46 C47 121.9(5) . .
C45 C46 C50 119.8(5) . .
C47 C46 C50 118.3(5) . .
C76 C75 N21 115.8(4) . .
C76 C75 H75A 108.3 . .
N21 C75 H75A 108.3 . .
C76 C75 H75B 108.3 . .
N21 C75 H75B 108.3 . .
H75A C75 H75B 107.4 . .
C15 C14 N6 124.4(4) . .
C15 C14 C19 119.1(5) . .
N6 C14 C19 116.4(4) . .
N22 C83 C84 115.0(4) . .
N22 C83 H83A 108.5 . .
C84 C83 H83A 108.5 . .
N22 C83 H83B 108.5 . .
C84 C83 H83B 108.5 . .
H83A C83 H83B 107.5 . .
C75 C76 C77 110.9(4) . .
C75 C76 H76A 109.5 . .
C77 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
C77 C76 H76B 109.5 . .
H76A C76 H76B 108.0 . .
N10 C30 C28 178.6(6) . .
C54 C59 C58 120.7(5) . .
C54 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
O1 C3 N2 123.9(5) . .
O1 C3 N3 124.6(5) . .
N2 C3 N3 111.5(4) . .
C88 C87 N22 117.4(4) . .
C88 C87 H87A 107.9 . .
N22 C87 H87A 107.9 . .
C88 C87 H87B 107.9 . .
N22 C87 H87B 107.9 . .
H87A C87 H87B 107.2 . .
N16 C44 C49 118.1(4) . .
N16 C44 C45 124.1(4) . .
C49 C44 C45 117.7(5) . .
C69 C68 C67 109.1(4) . .
C69 C68 H68A 109.9 . .
C67 C68 H68A 109.9 . .
C69 C68 H68B 109.9 . .
C67 C68 H68B 109.9 . .
H68A C68 H68B 108.3 . .
N20 C60 C58 177.5(6) . .
N3 C4 C5 124.3(5) . .
N3 C4 C9 117.0(5) . .
C5 C4 C9 118.7(5) . .
O6 C53 N18 121.6(5) . .
O6 C53 N19 124.0(5) . .
N18 C53 N19 114.4(4) . .
C38 C39 C34 120.4(5) . .
C38 C39 H39 119.8 . .
C34 C39 H39 119.8 . .
C49 C48 C47 120.6(5) . .
C49 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C72 C71 N21 117.4(4) . .
C72 C71 H71A 107.9 . .
N21 C71 H71A 107.9 . .
C72 C71 H71B 107.9 . .
N21 C71 H71B 107.9 . .
H71A C71 H71B 107.2 . .
N11 C31 C32 113.8(5) . .
N11 C31 H31A 108.8 . .
C32 C31 H31A 108.8 . .
N11 C31 H31B 108.8 . .
C32 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C66 C65 C64 112.9(5) . .
C66 C65 H65A 109.0 . .
C64 C65 H65A 109.0 . .
C66 C65 H65B 109.0 . .
C64 C65 H65B 109.0 . .
H65A C65 H65B 107.8 . .
O5 C43 N15 123.2(5) . .
O5 C43 N16 122.6(5) . .
N15 C43 N16 114.2(4) . .
C78 C77 C76 113.8(5) . .
C78 C77 H77A 108.8 . .
C76 C77 H77A 108.8 . .
C78 C77 H77B 108.8 . .
C76 C77 H77B 108.8 . .
H77A C77 H77B 107.7 . .
N8 C22 C21 111.7(4) . .
N8 C22 H22A 109.3 . .
C21 C22 H22A 109.3 . .
N8 C22 H22B 109.3 . .
C21 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
N1 C1 C2 113.7(4) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C25 C24 C29 117.6(5) . .
C25 C24 N9 125.4(5) . .
C29 C24 N9 117.0(4) . .
C68 C69 C70 113.2(5) . .
C68 C69 H69A 108.9 . .
C70 C69 H69A 108.9 . .
C68 C69 H69B 108.9 . .
C70 C69 H69B 108.9 . .
H69A C69 H69B 107.8 . .
C57 C58 C59 120.5(5) . .
C57 C58 C60 121.5(5) . .
C59 C58 C60 118.0(5) . .
C92 C91 N22 115.4(4) . .
C92 C91 H91A 108.4 . .
N22 C91 H91A 108.4 . .
C92 C91 H91B 108.4 . .
N22 C91 H91B 108.4 . .
H91A C91 H91B 107.5 . .
C18 C17 C16 118.4(5) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C14 C15 C16 118.8(5) . .
C14 C15 H15A 120.6 . .
C16 C15 H15A 120.6 . .
N1 C11 C12 113.2(4) . .
N1 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
N1 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.8 . .
C80 C79 N22 115.6(4) . .
C80 C79 H79A 108.4 . .
N22 C79 H79A 108.4 . .
C80 C79 H79B 108.4 . .
N22 C79 H79B 108.4 . .
H79A C79 H79B 107.4 . .
C91 C92 C93 107.5(5) . .
C91 C92 H92A 110.2 . .
C93 C92 H92A 110.2 . .
C91 C92 H92B 110.2 . .
C93 C92 H92B 110.2 . .
H92A C92 H92B 108.5 . .
N18 C52 C51 113.1(4) . .
N18 C52 H52A 109.0 . .
C51 C52 H52A 109.0 . .
N18 C52 H52B 109.0 . .
C51 C52 H52B 109.0 . .
H52A C52 H52B 107.8 . .
C18 C19 C14 120.9(5) . .
C18 C19 H19A 119.6 . .
C14 C19 H19A 119.6 . .
N17 C50 C46 178.8(6) . .
C17 C18 C19 120.7(5) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C17 C16 C15 122.0(5) . .
C17 C16 C20 118.7(5) . .
C15 C16 C20 119.2(5) . .
N5 C12 C11 110.9(4) . .
N5 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
N5 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
O4 C33 N12 123.3(5) . .
O4 C33 N13 124.7(5) . .
N12 C33 N13 112.0(5) . .
N2 C2 C1 110.9(4) . .
N2 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.0 . .
C84 C85 C86 111.0(5) . .
C84 C85 H85A 109.4 . .
C86 C85 H85A 109.4 . .
C84 C85 H85B 109.4 . .
C86 C85 H85B 109.4 . .
H85A C85 H85B 108.0 . .
C35 C34 N13 124.8(5) . .
C35 C34 C39 118.7(5) . .
N13 C34 C39 116.5(5) . .
C8 C9 C4 120.7(5) . .
C8 C9 H9A 119.6 . .
C4 C9 H9A 119.6 . .
C71 C72 C73 109.8(4) . .
C71 C72 H72A 109.7 . .
C73 C72 H72A 109.7 . .
C71 C72 H72B 109.7 . .
C73 C72 H72B 109.7 . .
H72A C72 H72B 108.2 . .
C85 C84 C83 110.6(5) . .
C85 C84 H84A 109.5 . .
C83 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 108.1 . .
C89 C88 C87 109.6(5) . .
C89 C88 H88A 109.7 . .
C87 C88 H88A 109.7 . .
C89 C88 H88B 109.7 . .
C87 C88 H88B 109.7 . .
H88A C88 H88B 108.2 . .
C58 C57 C56 118.1(5) . .
C58 C57 H57 120.9 . .
C56 C57 H57 120.9 . .
C56 C55 C54 121.1(5) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C39 C38 C37 120.7(6) . .
C39 C38 C40 120.3(5) . .
C37 C38 C40 119.0(6) . .
N12 C32 C31 111.9(4) . .
N12 C32 H32A 109.2 . .
C31 C32 H32A 109.2 . .
N12 C32 H32B 109.2 . .
C31 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
C36 C35 C34 120.7(6) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C28 C27 C26 117.5(5) . .
C28 C27 H27 121.3 . .
C26 C27 H27 121.3 . .
C7 C8 C9 120.6(6) . .
C7 C8 C10 119.4(6) . .
C9 C8 C10 119.9(6) . .
C94 C93 C92 112.6(6) . .
C94 C93 H93A 109.1 . .
C92 C93 H93A 109.1 . .
C94 C93 H93B 109.1 . .
C92 C93 H93B 109.1 . .
H93A C93 H93B 107.8 . .
C81 C80 C79 109.7(5) . .
C81 C80 H80A 109.7 . .
C79 C80 H80A 109.7 . .
C81 C80 H80B 109.7 . .
C79 C80 H80B 109.7 . .
H80A C80 H80B 108.2 . .
C26 C25 C24 120.4(5) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C35 C36 C37 121.2(6) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C74 C73 C72 113.4(5) . .
C74 C73 H73A 108.9 . .
C72 C73 H73A 108.9 . .
C74 C73 H73B 108.9 . .
C72 C73 H73B 108.9 . .
H73A C73 H73B 107.7 . .
N15 C42 C41 110.9(5) . .
N15 C42 H42A 109.5 . .
C41 C42 H42A 109.5 . .
N15 C42 H42B 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
N4 C10 C8 178.6(8) . .
C36 C37 C38 118.2(6) . .
C36 C37 H37 120.9 . .
C38 C37 H37 120.9 . .
C55 C56 C57 121.3(5) . .
C55 C56 H56 119.3 . .
C57 C56 H56 119.3 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C80 C81 C82 112.1(6) . .
C80 C81 H81A 109.2 . .
C82 C81 H81A 109.2 . .
C80 C81 H81B 109.2 . .
C82 C81 H81B 109.2 . .
H81A C81 H81B 107.9 . .
C88 C89 C90 114.2(5) . .
C88 C89 H89A 108.7 . .
C90 C89 H89A 108.7 . .
C88 C89 H89B 108.7 . .
C90 C89 H89B 108.7 . .
H89A C89 H89B 107.6 . .
N11 C41 C42 113.2(5) . .
N11 C41 H41A 108.9 . .
C42 C41 H41A 108.9 . .
N11 C41 H41B 108.9 . .
C42 C41 H41B 108.9 . .
H41A C41 H41B 107.8 . .
C6 C5 C4 119.3(6) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C25 C26 C27 122.2(6) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
N7 C20 C16 178.1(10) . .
N14 C40 C38 177.6(7) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C7 C6 C5 122.2(6) . .
C7 C6 H6A 118.9 . .
C5 C6 H6A 118.9 . .
C8 C7 C6 118.6(6) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O7 O7 C61 0(10) 1 .
O9 O9 C62 0(10) 1 .
O10 O10 C62 0(10) 1 .
O8 O8 C61 0(10) 1 .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N21 C67 1.519(6) .
N21 C75 1.521(6) .
N21 C71 1.524(6) .
N21 C63 1.530(6) .
N16 C44 1.389(7) .
N16 C43 1.391(7) .
N16 H16 0.8600 .
N22 C87 1.516(6) .
N22 C91 1.519(6) .
N22 C83 1.520(6) .
N22 C79 1.533(6) .
N1 C21 1.457(7) .
N1 C11 1.465(6) .
N1 C1 1.478(6) .
N9 C23 1.383(6) .
N9 C24 1.401(7) .
N9 H9 0.8600 .
N8 C23 1.347(7) .
N8 C22 1.459(6) .
N8 H8 0.8600 .
N3 C4 1.390(7) .
N3 C3 1.399(7) .
N3 H3 0.8600 .
N19 C53 1.375(6) .
N19 C54 1.396(6) .
N19 H19 0.8600 .
N18 C53 1.366(7) .
N18 C52 1.461(6) .
N18 H18 0.8600 .
N11 C41 1.458(7) .
N11 C51 1.461(7) .
N11 C31 1.481(7) .
N5 C13 1.373(6) .
N5 C12 1.450(6) .
N5 H5 0.8600 .
N6 C13 1.391(6) .
N6 C14 1.405(6) .
N6 H6 0.8600 .
N15 C43 1.344(7) .
N15 C42 1.446(7) .
N15 H15 0.8600 .
N10 C30 1.148(7) .
N2 C3 1.360(7) .
N2 C2 1.455(6) .
N2 H2 0.8600 .
N13 C33 1.376(7) .
N13 C34 1.399(7) .
N13 H13 0.8600 .
N12 C33 1.363(7) .
N12 C32 1.454(7) .
N12 H12 0.8600 .
N20 C60 1.150(7) .
C51 C52 1.502(7) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
N17 C50 1.147(7) .
N14 C40 1.154(8) .
N4 C10 1.157(9) .
N7 C20 1.137(9) .
C61 O7 1.246(6) 1
C61 O7 1.246(6) .
C61 O8 1.267(6) 1
C61 O8 1.267(6) .
C61 C62 1.501(7) .
C67 C68 1.531(7) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C62 O9 1.253(6) 1
C62 O9 1.253(6) .
C62 O10 1.273(6) 1
C62 O10 1.273(6) .
C23 O3 1.227(6) .
C13 O2 1.212(6) .
C54 C55 1.387(7) .
C54 C59 1.397(7) .
C64 C63 1.510(7) .
C64 C65 1.531(7) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C29 C28 1.377(7) .
C29 C24 1.398(7) .
C29 H29 0.9300 .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C49 C48 1.375(8) .
C49 C44 1.399(7) .
C49 H49 0.9300 .
C21 C22 1.529(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C28 C27 1.375(8) .
C28 C30 1.448(7) .
C45 C46 1.397(7) .
C45 C44 1.410(7) .
C45 H45 0.9300 .
C47 C48 1.382(7) .
C47 C46 1.398(7) .
C47 H47 0.9300 .
C46 C50 1.428(8) .
C75 C76 1.514(7) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C14 C15 1.387(7) .
C14 C19 1.406(7) .
C83 C84 1.524(8) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C76 C77 1.536(7) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C59 C58 1.402(7) .
C59 H59 0.9300 .
C3 O1 1.224(6) .
C87 C88 1.508(7) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C68 C69 1.518(7) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C60 C58 1.439(8) .
C4 C5 1.398(8) .
C4 C9 1.402(8) .
C53 O6 1.226(6) .
C39 C38 1.388(8) .
C39 C34 1.403(8) .
C39 H39 0.9300 .
C48 H48 0.9300 .
C71 C72 1.520(7) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C31 C32 1.516(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C65 C66 1.509(8) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C43 O5 1.236(6) .
C77 C78 1.514(8) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C1 C2 1.517(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C24 C25 1.387(7) .
C69 C70 1.528(8) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C58 C57 1.389(8) .
C91 C92 1.515(8) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C17 C18 1.376(8) .
C17 C16 1.395(8) .
C17 H17 0.9300 .
C15 C16 1.401(7) .
C15 H15A 0.9300 .
C11 C12 1.521(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C79 C80 1.533(7) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C92 C93 1.524(8) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C19 C18 1.387(8) .
C19 H19A 0.9300 .
C18 H18A 0.9300 .
C16 C20 1.438(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C33 O4 1.227(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C85 C84 1.517(7) .
C85 C86 1.525(9) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C34 C35 1.395(8) .
C9 C8 1.389(8) .
C9 H9A 0.9300 .
C72 C73 1.529(8) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C88 C89 1.502(8) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C57 C56 1.395(9) .
C57 H57 0.9300 .
C55 C56 1.380(8) .
C55 H55 0.9300 .
C38 C37 1.409(9) .
C38 C40 1.447(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C35 C36 1.385(9) .
C35 H35 0.9300 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C27 C26 1.379(9) .
C27 H27 0.9300 .
C8 C7 1.379(9) .
C8 C10 1.448(9) .
C93 C94 1.475(10) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C80 C81 1.514(8) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C25 C26 1.375(9) .
C25 H25 0.9300 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C36 C37 1.389(10) .
C36 H36 0.9300 .
C73 C74 1.524(9) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C42 C41 1.531(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C37 H37 0.9300 .
C56 H56 0.9300 .
C90 C89 1.510(8) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C81 C82 1.525(10) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C5 C6 1.387(9) .
C5 H5A 0.9300 .
C26 H26 0.9300 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C6 C7 1.384(11) .
C6 H6A 0.9300 .
C7 H7 0.9300 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
O7 O7 0.000(12) 1
O9 O9 0.000(13) 1
O10 O10 0.000(11) 1
O8 O8 0.000(7) 1
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
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
N12 H12 O8 0.86 2.65 3.309(6) 134.9 1
N12 H12 O7 0.86 2.19 3.033(6) 168.6 1
N13 H13 O8 0.86 2.02 2.855(6) 163.5 1
N2 H2 O10 0.86 2.58 3.280(6) 139.5 1
N2 H2 O9 0.86 2.21 3.045(6) 163.7 1
N15 H15 O7 0.86 2.16 2.958(6) 154.2 1
N6 H6 O9 0.86 2.15 2.945(5) 153.4 1
N5 H5 O9 0.86 2.14 2.942(5) 154.1 1
N18 H18 O8 0.86 2.15 2.969(5) 159.0 1
N19 H19 O10 0.86 2.11 2.930(5) 158.7 1
N3 H3 O10 0.86 2.00 2.843(5) 167.7 1
N8 H8 O10 0.86 2.14 2.988(5) 169.3 1
N9 H9 O8 0.86 2.13 2.953(5) 159.4 1
N16 H16 O7 0.86 2.18 2.973(5) 154.0 1
