#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314965.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_4314965
loop_
_publ_author_name
'Shigehisa Akine'
'Satoko Kagiyama'
'Tatsuya Nabeshima'
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       akine@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4527
_publ_contact_author_name        'Shigehisa Akine'
_publ_contact_author_phone       +81-29-853-4527
_publ_section_title
;
 Modulation of Multimetal Complexation Behavior of Tetraoxime Ligand by
 Covalent Transformation of Olefinic Functionalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2141
_journal_page_last               2152
_journal_paper_doi               10.1021/ic9019926
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         C30H30N4O10
_chemical_formula_sum            'C30 H30 N4 O10'
_chemical_formula_weight         606.58
_chemical_name_common            trans-H4L
_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                92.955(2)
_cell_angle_beta                 90.244(2)
_cell_angle_gamma                96.276(2)
_cell_formula_units_Z            8
_cell_length_a                   8.4656(13)
_cell_length_b                   20.596(3)
_cell_length_c                   32.583(5)
_cell_measurement_reflns_used    54344
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     5639.3(15)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'multilayer confocal mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            54344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         19769
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                9105
_reflns_number_total             19769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019926_si_001_01.cif
_cod_data_source_block           trans-H4L
_cod_original_cell_volume        5639.2(15)
_cod_database_code               4314965
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0163(5) 0.2024(2) 0.26374(13) 0.0186(11) Uani 1 1 d . . .
C2 C 0.0933(5) 0.2008(2) 0.22600(13) 0.0196(11) Uani 1 1 d . . .
C3 C 0.0784(5) 0.1442(2) 0.20034(13) 0.0198(11) Uani 1 1 d . . .
C4 C -0.0102(5) 0.0880(2) 0.21264(13) 0.0230(11) Uani 1 1 d . . .
H1 H -0.0193 0.0492 0.1953 0.028 Uiso 1 1 calc R . .
C5 C -0.0857(5) 0.0887(2) 0.25047(14) 0.0272(12) Uani 1 1 d . . .
H2 H -0.1463 0.0501 0.2588 0.033 Uiso 1 1 calc R . .
C6 C -0.0739(5) 0.1445(2) 0.27596(14) 0.0236(11) Uani 1 1 d . . .
H3 H -0.1261 0.1443 0.3017 0.028 Uiso 1 1 calc R . .
O1 O 0.1823(4) 0.25466(14) 0.21216(9) 0.0261(8) Uani 1 1 d . . .
H4 H 0.1844 0.2856 0.2300 0.039 Uiso 1 1 calc R . .
O2 O 0.1572(4) 0.15050(14) 0.16379(9) 0.0277(8) Uani 1 1 d . . .
C7 C 0.0232(5) 0.2612(2) 0.29066(13) 0.0210(11) Uani 1 1 d . . .
H5 H -0.0315 0.2603 0.3161 0.025 Uiso 1 1 calc R . .
N1 N 0.1031(4) 0.31455(18) 0.28019(10) 0.0210(9) Uani 1 1 d . . .
O3 O 0.0990(4) 0.36485(14) 0.31087(8) 0.0240(8) Uani 1 1 d . . .
C8 C 0.1692(5) 0.4259(2) 0.29571(13) 0.0229(11) Uani 1 1 d . . .
H6 H 0.2448 0.4171 0.2735 0.027 Uiso 1 1 calc R . .
H7 H 0.2289 0.4521 0.3182 0.027 Uiso 1 1 calc R . .
C9 C 0.0423(6) 0.4640(2) 0.27938(13) 0.0273(12) Uani 1 1 d . . .
H8 H -0.0324 0.4730 0.3017 0.033 Uiso 1 1 calc R . .
H9 H 0.0923 0.5065 0.2703 0.033 Uiso 1 1 calc R . .
O4 O -0.0447(3) 0.42911(14) 0.24550(8) 0.0248(8) Uani 1 1 d . . .
N2 N 0.0547(4) 0.42746(18) 0.21026(11) 0.0235(9) Uani 1 1 d . . .
C10 C 0.0032(5) 0.3790(2) 0.18592(13) 0.0223(11) Uani 1 1 d . . .
H10 H -0.0796 0.3481 0.1947 0.027 Uiso 1 1 calc R . .
C11 C 0.0692(5) 0.3704(2) 0.14479(13) 0.0210(11) Uani 1 1 d . . .
C12 C 0.1850(5) 0.4149(2) 0.12936(13) 0.0183(11) Uani 1 1 d . . .
C13 C 0.2306(5) 0.4081(2) 0.08811(13) 0.0180(11) Uani 1 1 d . . .
C14 C 0.1607(5) 0.3569(2) 0.06305(12) 0.0148(10) Uani 1 1 d . . .
C15 C 0.0481(5) 0.3101(2) 0.07924(13) 0.0225(11) Uani 1 1 d . . .
H11 H 0.0029 0.2737 0.0624 0.027 Uiso 1 1 calc R . .
C16 C 0.0039(5) 0.3173(2) 0.11932(14) 0.0247(11) Uani 1 1 d . . .
H12 H -0.0725 0.2856 0.1301 0.030 Uiso 1 1 calc R . .
O5 O 0.2577(4) 0.46749(14) 0.15246(9) 0.0243(8) Uani 1 1 d . . .
H13 H 0.2198 0.4677 0.1762 0.036 Uiso 1 1 calc R . .
O6 O 0.3416(4) 0.45583(14) 0.07465(9) 0.0247(8) Uani 1 1 d . . .
H14 H 0.3663 0.4461 0.0503 0.037 Uiso 1 1 calc R . .
C17 C 0.2018(5) 0.3481(2) 0.01963(13) 0.0192(11) Uani 1 1 d . . .
H15 H 0.1533 0.3114 0.0035 0.023 Uiso 1 1 calc R . .
N3 N 0.3031(4) 0.38976(17) 0.00334(10) 0.0197(9) Uani 1 1 d . . .
O7 O 0.3245(3) 0.37179(14) -0.03855(8) 0.0232(8) Uani 1 1 d . . .
C18 C 0.4322(5) 0.4217(2) -0.05678(12) 0.0213(11) Uani 1 1 d . . .
H16 H 0.5385 0.4243 -0.0437 0.026 Uiso 1 1 calc R . .
H17 H 0.3918 0.4649 -0.0528 0.026 Uiso 1 1 calc R . .
C19 C 0.4427(5) 0.4031(2) -0.10209(12) 0.0223(11) Uani 1 1 d . . .
H18 H 0.3349 0.3867 -0.1125 0.027 Uiso 1 1 calc R . .
H19 H 0.4788 0.4430 -0.1167 0.027 Uiso 1 1 calc R . .
O8 O 0.5480(3) 0.35426(14) -0.11198(8) 0.0228(7) Uani 1 1 d . . .
N4 N 0.4913(4) 0.29579(18) -0.09402(10) 0.0217(9) Uani 1 1 d . . .
C20 C 0.5753(5) 0.2495(2) -0.10418(13) 0.0210(11) Uani 1 1 d . . .
H20 H 0.6600 0.2572 -0.1230 0.025 Uiso 1 1 calc R . .
C21 C 0.5425(5) 0.1849(2) -0.08718(13) 0.0227(11) Uani 1 1 d . . .
C22 C 0.4373(5) 0.1741(2) -0.05408(13) 0.0209(11) Uani 1 1 d . . .
C23 C 0.4185(6) 0.1125(2) -0.03760(14) 0.0273(12) Uani 1 1 d . . .
C24 C 0.5006(6) 0.0628(2) -0.05354(14) 0.0287(12) Uani 1 1 d . . .
H21 H 0.4873 0.0212 -0.0419 0.034 Uiso 1 1 calc R . .
C25 C 0.6028(5) 0.0732(2) -0.08651(14) 0.0263(12) Uani 1 1 d . . .
H22 H 0.6572 0.0385 -0.0978 0.032 Uiso 1 1 calc R . .
C26 C 0.6245(5) 0.1338(2) -0.10262(14) 0.0256(12) Uani 1 1 d . . .
H23 H 0.6965 0.1411 -0.1246 0.031 Uiso 1 1 calc R . .
O9 O 0.3531(4) 0.22150(14) -0.03743(9) 0.0272(8) Uani 1 1 d . . .
H24 H 0.3861 0.2576 -0.0469 0.041 Uiso 1 1 calc R . .
O10 O 0.3148(4) 0.09702(14) -0.00544(9) 0.0292(8) Uani 1 1 d . . .
C27 C 0.3347(6) 0.1406(2) 0.03016(13) 0.0260(12) Uani 1 1 d . . .
H25 H 0.2727 0.1781 0.0267 0.031 Uiso 1 1 calc R . .
H26 H 0.4481 0.1579 0.0334 0.031 Uiso 1 1 calc R . .
C28 C 0.2803(6) 0.1062(2) 0.06761(13) 0.0262(12) Uani 1 1 d . . .
H27 H 0.3225 0.0666 0.0732 0.031 Uiso 1 1 calc R . .
C29 C 0.1765(5) 0.1282(2) 0.09319(14) 0.0247(11) Uani 1 1 d . . .
H28 H 0.1321 0.1666 0.0861 0.030 Uiso 1 1 calc R . .
C30 C 0.1215(5) 0.0985(2) 0.13241(13) 0.0249(12) Uani 1 1 d . . .
H29 H 0.0061 0.0841 0.1311 0.030 Uiso 1 1 calc R . .
H30 H 0.1792 0.0605 0.1379 0.030 Uiso 1 1 calc R . .
C31 C 0.5107(5) 0.1387(2) 0.23042(13) 0.0233(11) Uani 1 1 d . . .
C32 C 0.6103(5) 0.1470(2) 0.19588(14) 0.0219(11) Uani 1 1 d . . .
C33 C 0.6111(5) 0.0960(2) 0.16606(13) 0.0217(11) Uani 1 1 d . . .
C34 C 0.5163(6) 0.0379(2) 0.17033(14) 0.0286(12) Uani 1 1 d . . .
H31 H 0.5192 0.0033 0.1500 0.034 Uiso 1 1 calc R . .
C35 C 0.4163(5) 0.0293(2) 0.20399(14) 0.0279(12) Uani 1 1 d . . .
H32 H 0.3510 -0.0108 0.2067 0.033 Uiso 1 1 calc R . .
C36 C 0.4137(5) 0.0800(2) 0.23343(14) 0.0263(12) Uani 1 1 d . . .
H33 H 0.3443 0.0747 0.2561 0.032 Uiso 1 1 calc R . .
O11 O 0.7093(4) 0.20275(15) 0.19119(9) 0.0267(8) Uani 1 1 d . . .
H34 H 0.7025 0.2286 0.2118 0.040 Uiso 1 1 calc R . .
O12 O 0.7091(4) 0.09978(14) 0.13220(9) 0.0265(8) Uani 1 1 d . . .
C37 C 0.5130(5) 0.1886(2) 0.26359(14) 0.0246(12) Uani 1 1 d . . .
H35 H 0.4435 0.1819 0.2862 0.030 Uiso 1 1 calc R . .
N5 N 0.6070(4) 0.24159(19) 0.26296(11) 0.0244(9) Uani 1 1 d . . .
O13 O 0.6011(4) 0.28137(15) 0.29960(9) 0.0274(8) Uani 1 1 d . . .
C38 C 0.6817(5) 0.3451(2) 0.29282(14) 0.0268(12) Uani 1 1 d . . .
H36 H 0.7601 0.3413 0.2706 0.032 Uiso 1 1 calc R . .
H37 H 0.7402 0.3624 0.3181 0.032 Uiso 1 1 calc R . .
C39 C 0.5672(5) 0.3918(2) 0.28130(13) 0.0265(12) Uani 1 1 d . . .
H38 H 0.4964 0.3991 0.3048 0.032 Uiso 1 1 calc R . .
H39 H 0.6273 0.4344 0.2756 0.032 Uiso 1 1 calc R . .
O14 O 0.4715(3) 0.36828(15) 0.24559(8) 0.0255(8) Uani 1 1 d . . .
N6 N 0.5581(4) 0.37994(18) 0.20906(11) 0.0243(9) Uani 1 1 d . . .
C40 C 0.4970(5) 0.3407(2) 0.17971(13) 0.0211(11) Uani 1 1 d . . .
H40 H 0.4133 0.3080 0.1855 0.025 Uiso 1 1 calc R . .
C41 C 0.5544(5) 0.3457(2) 0.13751(12) 0.0166(10) Uani 1 1 d . . .
C42 C 0.6630(5) 0.3966(2) 0.12584(13) 0.0198(11) Uani 1 1 d . . .
C43 C 0.7117(5) 0.3988(2) 0.08474(13) 0.0173(10) Uani 1 1 d . . .
C44 C 0.6527(5) 0.3505(2) 0.05597(13) 0.0182(10) Uani 1 1 d . . .
C45 C 0.5415(5) 0.2997(2) 0.06816(13) 0.0218(11) Uani 1 1 d . . .
H41 H 0.5009 0.2663 0.0485 0.026 Uiso 1 1 calc R . .
C46 C 0.4906(5) 0.2975(2) 0.10789(13) 0.0204(11) Uani 1 1 d . . .
H42 H 0.4127 0.2636 0.1155 0.024 Uiso 1 1 calc R . .
O15 O 0.7271(4) 0.44588(14) 0.15244(9) 0.0257(8) Uani 1 1 d . . .
H43 H 0.6980 0.4380 0.1765 0.038 Uiso 1 1 calc R . .
O16 O 0.8198(4) 0.45014(14) 0.07529(9) 0.0234(8) Uani 1 1 d . . .
H44 H 0.8491 0.4448 0.0509 0.035 Uiso 1 1 calc R . .
C47 C 0.7019(5) 0.3491(2) 0.01285(13) 0.0204(11) Uani 1 1 d . . .
H45 H 0.6585 0.3146 -0.0057 0.024 Uiso 1 1 calc R . .
N7 N 0.8042(4) 0.39468(18) 0.00008(10) 0.0218(9) Uani 1 1 d . . .
O17 O 0.8302(3) 0.38265(14) -0.04227(8) 0.0246(8) Uani 1 1 d . . .
C48 C 0.9431(5) 0.4336(2) -0.05743(12) 0.0224(11) Uani 1 1 d . . .
H46 H 1.0513 0.4289 -0.0472 0.027 Uiso 1 1 calc R . .
H47 H 0.9146 0.4772 -0.0478 0.027 Uiso 1 1 calc R . .
C49 C 0.9381(5) 0.4270(2) -0.10376(12) 0.0205(11) Uani 1 1 d . . .
H48 H 0.8265 0.4152 -0.1129 0.025 Uiso 1 1 calc R . .
H49 H 0.9750 0.4700 -0.1146 0.025 Uiso 1 1 calc R . .
O18 O 1.0338(3) 0.37868(14) -0.12132(8) 0.0229(7) Uani 1 1 d . . .
N8 N 0.9936(4) 0.31883(18) -0.10292(11) 0.0219(9) Uani 1 1 d . . .
C50 C 1.0581(5) 0.2717(2) -0.12088(13) 0.0221(11) Uani 1 1 d . . .
H50 H 1.1185 0.2785 -0.1451 0.026 Uiso 1 1 calc R . .
C51 C 1.0376(5) 0.2075(2) -0.10367(13) 0.0202(11) Uani 1 1 d . . .
C52 C 0.9710(5) 0.1981(2) -0.06457(13) 0.0205(11) Uani 1 1 d . . .
C53 C 0.9602(5) 0.1358(2) -0.04839(14) 0.0237(11) Uani 1 1 d . . .
C54 C 1.0147(5) 0.0843(2) -0.07037(14) 0.0263(12) Uani 1 1 d . . .
H51 H 1.0076 0.0425 -0.0591 0.032 Uiso 1 1 calc R . .
C55 C 1.0804(5) 0.0928(2) -0.10923(14) 0.0288(12) Uani 1 1 d . . .
H52 H 1.1170 0.0569 -0.1244 0.035 Uiso 1 1 calc R . .
C56 C 1.0920(5) 0.1532(2) -0.12535(14) 0.0268(12) Uani 1 1 d . . .
H53 H 1.1376 0.1587 -0.1517 0.032 Uiso 1 1 calc R . .
O19 O 0.9139(4) 0.24645(14) -0.04118(9) 0.0250(8) Uani 1 1 d . . .
H54 H 0.9235 0.2812 -0.0538 0.037 Uiso 1 1 calc R . .
O20 O 0.8934(4) 0.13443(14) -0.01005(9) 0.0274(8) Uani 1 1 d . . .
C57 C 0.8799(6) 0.0737(2) 0.00945(14) 0.0290(12) Uani 1 1 d . . .
H55 H 0.9862 0.0586 0.0127 0.035 Uiso 1 1 calc R . .
H56 H 0.8125 0.0400 -0.0074 0.035 Uiso 1 1 calc R . .
C58 C 0.8057(5) 0.0842(2) 0.05117(13) 0.0234(11) Uani 1 1 d . . .
H57 H 0.7926 0.0482 0.0684 0.028 Uiso 1 1 calc R . .
C59 C 0.7582(5) 0.1399(2) 0.06520(14) 0.0252(12) Uani 1 1 d . . .
H58 H 0.7668 0.1748 0.0471 0.030 Uiso 1 1 calc R . .
C60 C 0.6923(6) 0.1536(2) 0.10665(13) 0.0284(12) Uani 1 1 d . . .
H59 H 0.7496 0.1942 0.1194 0.034 Uiso 1 1 calc R . .
H60 H 0.5786 0.1601 0.1041 0.034 Uiso 1 1 calc R . .
C61 C 0.7942(5) 0.1215(2) 0.72496(13) 0.0226(11) Uani 1 1 d . . .
C62 C 0.7017(5) 0.1331(2) 0.69050(13) 0.0200(11) Uani 1 1 d . . .
C63 C 0.6802(5) 0.0861(2) 0.65807(13) 0.0185(11) Uani 1 1 d . . .
C64 C 0.7434(5) 0.0276(2) 0.66014(14) 0.0248(12) Uani 1 1 d . . .
H61 H 0.7236 -0.0049 0.6384 0.030 Uiso 1 1 calc R . .
C65 C 0.8365(5) 0.0154(2) 0.69394(13) 0.0256(12) Uani 1 1 d . . .
H62 H 0.8819 -0.0247 0.6950 0.031 Uiso 1 1 calc R . .
C66 C 0.8613(5) 0.0626(2) 0.72577(14) 0.0233(11) Uani 1 1 d . . .
H63 H 0.9253 0.0548 0.7486 0.028 Uiso 1 1 calc R . .
O21 O 0.6299(4) 0.18926(14) 0.68782(9) 0.0253(8) Uani 1 1 d . . .
H64 H 0.6508 0.2135 0.7091 0.038 Uiso 1 1 calc R . .
O22 O 0.5864(3) 0.09410(14) 0.62407(8) 0.0229(7) Uani 1 1 d . . .
C67 C 0.8148(5) 0.1674(2) 0.76051(13) 0.0252(12) Uani 1 1 d . . .
H65 H 0.8782 0.1582 0.7832 0.030 Uiso 1 1 calc R . .
N9 N 0.7467(4) 0.22046(18) 0.76118(11) 0.0257(10) Uani 1 1 d . . .
O23 O 0.7718(4) 0.25713(14) 0.79912(9) 0.0279(8) Uani 1 1 d . . .
C68 C 0.7258(5) 0.3217(2) 0.79337(14) 0.0248(12) Uani 1 1 d . . .
H66 H 0.6779 0.3383 0.8189 0.030 Uiso 1 1 calc R . .
H67 H 0.6450 0.3192 0.7711 0.030 Uiso 1 1 calc R . .
C69 C 0.8676(5) 0.3679(2) 0.78251(13) 0.0266(12) Uani 1 1 d . . .
H68 H 0.8325 0.4112 0.7779 0.032 Uiso 1 1 calc R . .
H69 H 0.9434 0.3732 0.8060 0.032 Uiso 1 1 calc R . .
O24 O 0.9485(3) 0.34565(15) 0.74623(9) 0.0273(8) Uani 1 1 d . . .
N10 N 0.8694(4) 0.36033(17) 0.71021(11) 0.0231(9) Uani 1 1 d . . .
C70 C 0.9113(5) 0.3240(2) 0.67925(13) 0.0209(11) Uani 1 1 d . . .
H70 H 0.9774 0.2907 0.6841 0.025 Uiso 1 1 calc R . .
C71 C 0.8604(5) 0.3327(2) 0.63755(13) 0.0197(11) Uani 1 1 d . . .
C72 C 0.7783(5) 0.3851(2) 0.62724(13) 0.0189(11) Uani 1 1 d . . .
C73 C 0.7355(5) 0.3917(2) 0.58635(13) 0.0169(10) Uani 1 1 d . . .
C74 C 0.7727(5) 0.3470(2) 0.55559(13) 0.0179(10) Uani 1 1 d . . .
C75 C 0.8583(5) 0.2954(2) 0.56597(13) 0.0200(11) Uani 1 1 d . . .
H71 H 0.8860 0.2649 0.5451 0.024 Uiso 1 1 calc R . .
C76 C 0.9025(5) 0.2887(2) 0.60614(13) 0.0199(11) Uani 1 1 d . . .
H72 H 0.9619 0.2540 0.6127 0.024 Uiso 1 1 calc R . .
O25 O 0.7344(4) 0.43059(14) 0.65582(9) 0.0251(8) Uani 1 1 d . . .
H73 H 0.7764 0.4251 0.6786 0.038 Uiso 1 1 calc R . .
O26 O 0.6539(4) 0.44360(14) 0.57856(9) 0.0254(8) Uani 1 1 d . . .
H74 H 0.6296 0.4422 0.5535 0.038 Uiso 1 1 calc R . .
C77 C 0.7290(5) 0.3519(2) 0.51291(13) 0.0224(11) Uani 1 1 d . . .
H75 H 0.7567 0.3198 0.4930 0.027 Uiso 1 1 calc R . .
N11 N 0.6532(4) 0.39893(18) 0.50131(10) 0.0207(9) Uani 1 1 d . . .
O27 O 0.6292(3) 0.39337(14) 0.45850(8) 0.0241(8) Uani 1 1 d . . .
C78 C 0.5416(5) 0.4451(2) 0.44516(12) 0.0228(11) Uani 1 1 d . . .
H76 H 0.5902 0.4880 0.4569 0.027 Uiso 1 1 calc R . .
H77 H 0.4302 0.4382 0.4544 0.027 Uiso 1 1 calc R . .
C79 C 0.5471(5) 0.4439(2) 0.39858(12) 0.0225(11) Uani 1 1 d . . .
H78 H 0.5352 0.4883 0.3895 0.027 Uiso 1 1 calc R . .
H79 H 0.6526 0.4325 0.3895 0.027 Uiso 1 1 calc R . .
O28 O 0.4265(3) 0.39844(14) 0.37885(8) 0.0246(8) Uani 1 1 d . . .
N12 N 0.4278(4) 0.33732(18) 0.39607(11) 0.0242(9) Uani 1 1 d . . .
C80 C 0.3309(5) 0.2928(2) 0.37815(13) 0.0237(11) Uani 1 1 d . . .
H80 H 0.2738 0.3018 0.3543 0.028 Uiso 1 1 calc R . .
C81 C 0.3086(5) 0.2277(2) 0.39472(13) 0.0218(11) Uani 1 1 d . . .
C82 C 0.3786(5) 0.2148(2) 0.43226(13) 0.0204(11) Uani 1 1 d . . .
C83 C 0.3463(5) 0.1534(2) 0.44769(14) 0.0254(12) Uani 1 1 d . . .
C84 C 0.2452(6) 0.1056(2) 0.42757(14) 0.0290(12) Uani 1 1 d . . .
H81 H 0.2234 0.0639 0.4387 0.035 Uiso 1 1 calc R . .
C85 C 0.1746(6) 0.1186(2) 0.39060(15) 0.0330(13) Uani 1 1 d . . .
H82 H 0.1040 0.0856 0.3766 0.040 Uiso 1 1 calc R . .
C86 C 0.2063(6) 0.1785(2) 0.37432(14) 0.0312(13) Uani 1 1 d . . .
H83 H 0.1584 0.1868 0.3490 0.037 Uiso 1 1 calc R . .
O29 O 0.4767(4) 0.25983(14) 0.45471(9) 0.0265(8) Uani 1 1 d . . .
H84 H 0.4928 0.2942 0.4419 0.040 Uiso 1 1 calc R . .
O30 O 0.4201(4) 0.14692(14) 0.48495(9) 0.0293(8) Uani 1 1 d . . .
C87 C 0.3934(6) 0.0849(2) 0.50259(13) 0.0288(12) Uani 1 1 d . . .
H85 H 0.4363 0.0510 0.4846 0.035 Uiso 1 1 calc R . .
H86 H 0.2780 0.0724 0.5059 0.035 Uiso 1 1 calc R . .
C88 C 0.4761(5) 0.0905(2) 0.54376(13) 0.0220(11) Uani 1 1 d . . .
H87 H 0.4648 0.0531 0.5599 0.026 Uiso 1 1 calc R . .
C89 C 0.5632(5) 0.1431(2) 0.55925(13) 0.0198(11) Uani 1 1 d . . .
H88 H 0.5778 0.1798 0.5426 0.024 Uiso 1 1 calc R . .
C90 C 0.6412(5) 0.1499(2) 0.60088(13) 0.0262(12) Uani 1 1 d . . .
H89 H 0.7580 0.1527 0.5979 0.031 Uiso 1 1 calc R . .
H90 H 0.6148 0.1905 0.6156 0.031 Uiso 1 1 calc R . .
C91 C 0.3123(5) 0.1834(2) 0.75821(13) 0.0215(11) Uani 1 1 d . . .
C92 C 0.2396(5) 0.1866(2) 0.71994(14) 0.0221(11) Uani 1 1 d . . .
C93 C 0.2281(5) 0.1329(2) 0.69190(14) 0.0220(11) Uani 1 1 d . . .
C94 C 0.2871(5) 0.0751(2) 0.70226(14) 0.0260(12) Uani 1 1 d . . .
H91 H 0.2783 0.0382 0.6833 0.031 Uiso 1 1 calc R . .
C95 C 0.3584(5) 0.0717(2) 0.74031(14) 0.0289(12) Uani 1 1 d . . .
H92 H 0.3987 0.0325 0.7473 0.035 Uiso 1 1 calc R . .
C96 C 0.3714(5) 0.1250(2) 0.76812(15) 0.0286(12) Uani 1 1 d . . .
H93 H 0.4206 0.1220 0.7941 0.034 Uiso 1 1 calc R . .
O31 O 0.1800(4) 0.24147(15) 0.70817(9) 0.0277(8) Uani 1 1 d . . .
H94 H 0.1961 0.2710 0.7269 0.042 Uiso 1 1 calc R . .
C97 C 0.3347(5) 0.2395(2) 0.78759(14) 0.0227(11) Uani 1 1 d . . .
H95 H 0.3844 0.2353 0.8134 0.027 Uiso 1 1 calc R . .
N13 N 0.2877(4) 0.29494(18) 0.77898(11) 0.0237(9) Uani 1 1 d . . .
O32 O 0.3158(3) 0.34234(14) 0.81117(9) 0.0258(8) Uani 1 1 d . . .
C98 C 0.2851(5) 0.4051(2) 0.79678(13) 0.0245(11) Uani 1 1 d . . .
H96 H 0.2409 0.4311 0.8195 0.029 Uiso 1 1 calc R . .
H97 H 0.2049 0.3983 0.7743 0.029 Uiso 1 1 calc R . .
C99 C 0.4336(5) 0.4423(2) 0.78147(13) 0.0246(11) Uani 1 1 d . . .
H98 H 0.4091 0.4856 0.7730 0.029 Uiso 1 1 calc R . .
H99 H 0.5131 0.4496 0.8041 0.029 Uiso 1 1 calc R . .
O33 O 0.5002(3) 0.40793(14) 0.74718(8) 0.0248(8) Uani 1 1 d . . .
N14 N 0.4003(4) 0.40930(18) 0.71215(10) 0.0216(9) Uani 1 1 d . . .
C100 C 0.4257(5) 0.3624(2) 0.68624(13) 0.0218(11) Uani 1 1 d . . .
H100 H 0.4907 0.3303 0.6942 0.026 Uiso 1 1 calc R . .
C101 C 0.3571(5) 0.3575(2) 0.64504(13) 0.0198(11) Uani 1 1 d . . .
C102 C 0.2643(5) 0.4034(2) 0.63058(13) 0.0180(11) Uani 1 1 d . . .
C103 C 0.2176(5) 0.4012(2) 0.58941(13) 0.0173(10) Uani 1 1 d . . .
C104 C 0.2630(5) 0.3515(2) 0.56225(13) 0.0196(11) Uani 1 1 d . . .
C105 C 0.3509(5) 0.3040(2) 0.57762(14) 0.0226(11) Uani 1 1 d . . .
H101 H 0.3791 0.2694 0.5597 0.027 Uiso 1 1 calc R . .
C106 C 0.3962(5) 0.3067(2) 0.61774(13) 0.0228(11) Uani 1 1 d . . .
H102 H 0.4551 0.2739 0.6275 0.027 Uiso 1 1 calc R . .
O34 O 0.2174(4) 0.45346(14) 0.65562(8) 0.0232(8) Uani 1 1 d . . .
H103 H 0.2644 0.4544 0.6784 0.035 Uiso 1 1 calc R . .
O35 O 0.1306(4) 0.44894(14) 0.57733(9) 0.0239(8) Uani 1 1 d . . .
H104 H 0.1027 0.4412 0.5526 0.036 Uiso 1 1 calc R . .
C107 C 0.2232(5) 0.3482(2) 0.51884(13) 0.0211(11) Uani 1 1 d . . .
H105 H 0.2550 0.3134 0.5016 0.025 Uiso 1 1 calc R . .
N15 N 0.1452(4) 0.39172(17) 0.50309(10) 0.0201(9) Uani 1 1 d . . .
O36 O 0.1197(3) 0.37732(14) 0.46090(8) 0.0221(7) Uani 1 1 d . . .
C108 C 0.0360(5) 0.4276(2) 0.44393(12) 0.0204(11) Uani 1 1 d . . .
H106 H 0.0974 0.4710 0.4492 0.025 Uiso 1 1 calc R . .
H107 H -0.0691 0.4284 0.4570 0.025 Uiso 1 1 calc R . .
C109 C 0.0154(5) 0.4126(2) 0.39827(12) 0.0210(11) Uani 1 1 d . . .
H108 H -0.0003 0.4535 0.3849 0.025 Uiso 1 1 calc R . .
H109 H 0.1142 0.3970 0.3873 0.025 Uiso 1 1 calc R . .
O37 O -0.1165(3) 0.36418(14) 0.38757(8) 0.0203(7) Uani 1 1 d . . .
N16 N -0.0959(4) 0.30504(18) 0.40546(11) 0.0231(9) Uani 1 1 d . A .
C110 C -0.2038(5) 0.2588(2) 0.39348(13) 0.0230(11) Uani 1 1 d . . .
H110 H -0.2821 0.2694 0.3747 0.028 Uiso 0.539(3) 1 calc PR A 1
H111 H -0.2808 0.2639 0.3729 0.028 Uiso 0.461(3) 1 calc PR A 2
C111 C -0.216(2) 0.1912(8) 0.4065(4) 0.014(2) Uani 0.539(3) 1 d PGU A 1
C112 C -0.121(2) 0.1798(8) 0.4398(4) 0.019(2) Uani 0.539(3) 1 d PGU A 1
C113 C -0.125(2) 0.1171(8) 0.4540(3) 0.027(3) Uani 0.539(3) 1 d PG A 1
C114 C -0.224(3) 0.0659(7) 0.4349(4) 0.029(4) Uani 0.539(3) 1 d PG A 1
H112 H -0.2267 0.0231 0.4445 0.035 Uiso 0.539(3) 1 calc PR A 1
C115 C -0.318(3) 0.0773(9) 0.4016(5) 0.029(3) Uani 0.539(3) 1 d PG A 1
H113 H -0.3857 0.0423 0.3885 0.035 Uiso 0.539(3) 1 calc PR A 1
C116 C -0.314(2) 0.1400(10) 0.3874(5) 0.021(2) Uani 0.539(3) 1 d PGU A 1
H114 H -0.3789 0.1478 0.3646 0.025 Uiso 0.539(3) 1 calc PR A 1
O38 O -0.009(3) 0.2275(12) 0.4593(5) 0.024(3) Uani 0.539(3) 1 d PU A 1
H115 H -0.0097 0.2630 0.4478 0.036 Uiso 0.539(3) 1 calc PR A 1
O39 O -0.0371(8) 0.0977(3) 0.48584(19) 0.0281(16) Uani 0.539(3) 1 d PU A 1
C117 C -0.0330(14) 0.1380(5) 0.5222(3) 0.0264(19) Uani 0.539(3) 1 d P A 1
H116 H -0.1376 0.1546 0.5261 0.032 Uiso 0.539(3) 1 calc PR A 1
H117 H 0.0479 0.1760 0.5196 0.032 Uiso 0.539(3) 1 calc PR A 1
C118 C 0.0060(13) 0.1014(4) 0.5596(3) 0.025(2) Uani 0.539(3) 1 d PDU A 1
H118 H -0.0520 0.0604 0.5644 0.030 Uiso 0.539(3) 1 calc PR A 1
C119 C 0.120(3) 0.1261(9) 0.5854(5) 0.028(2) Uani 0.539(3) 1 d PDU A 1
H119 H 0.1763 0.1670 0.5797 0.034 Uiso 0.539(3) 1 calc PR A 1
C120 C -0.197(3) 0.1976(9) 0.4145(5) 0.014(2) Uani 0.46 1 d PG A 2
C121 C -0.118(2) 0.1881(9) 0.4508(5) 0.019(2) Uani 0.46 1 d PG A 2
C122 C -0.136(3) 0.1273(10) 0.4678(4) 0.027(3) Uani 0.46 1 d PG A 2
C123 C -0.234(3) 0.0759(8) 0.4486(5) 0.029(4) Uani 0.46 1 d PG A 2
H120 H -0.2466 0.0344 0.4603 0.035 Uiso 0.461(3) 1 calc PR A 2
C124 C -0.313(3) 0.0854(11) 0.4124(6) 0.029(3) Uani 0.46 1 d PG A 2
H121 H -0.3804 0.0503 0.3993 0.035 Uiso 0.461(3) 1 calc PR A 2
C125 C -0.295(3) 0.1462(12) 0.3953(5) 0.021(2) Uani 0.46 1 d PG A 2
H122 H -0.3494 0.1527 0.3705 0.025 Uiso 0.461(3) 1 calc PR A 2
O40 O -0.022(4) 0.2355(15) 0.4699(6) 0.024(3) Uani 0.46 1 d P A 2
H123 H -0.0203 0.2697 0.4568 0.036 Uiso 0.461(3) 1 calc PR A 2
O41 O -0.0584(11) 0.1258(5) 0.5051(3) 0.0281(16) Uani 0.46 1 d P A 2
C126 C -0.0918(12) 0.0647(5) 0.5254(3) 0.0264(19) Uani 0.46 1 d P A 2
H124 H -0.2078 0.0557 0.5295 0.032 Uiso 0.461(3) 1 calc PR A 2
H125 H -0.0575 0.0285 0.5076 0.032 Uiso 0.461(3) 1 calc PR A 2
C127 C -0.0113(15) 0.0668(5) 0.5647(4) 0.025(2) Uani 0.46 1 d PD A 2
H126 H -0.0402 0.0297 0.5802 0.030 Uiso 0.461(3) 1 calc PR A 2
C128 C 0.095(3) 0.1107(10) 0.5831(6) 0.028(2) Uani 0.46 1 d PD A 2
H127 H 0.1262 0.1515 0.5715 0.034 Uiso 0.461(3) 1 calc PR A 2
C129 C 0.1649(6) 0.0935(2) 0.62322(15) 0.0355(13) Uani 1 1 d D . .
H128 H 0.0897 0.0544 0.6279 0.043 Uiso 0.539(3) 1 calc PR A 1
H129 H 0.2737 0.0804 0.6210 0.043 Uiso 0.539(3) 1 calc PR A 1
H130 H 0.1078 0.0520 0.6318 0.043 Uiso 0.461(3) 1 calc PR A 2
H131 H 0.2776 0.0864 0.6190 0.043 Uiso 0.461(3) 1 calc PR A 2
O42 O 0.1565(4) 0.14218(15) 0.65512(9) 0.0315(8) Uani 1 1 d . A .
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
_geom_angle_publ_flag
C2 C1 C6 118.5(4) . . ?
C2 C1 C7 122.6(4) . . ?
C6 C1 C7 119.0(4) . . ?
O1 C2 C3 117.4(4) . . ?
O1 C2 C1 121.8(4) . . ?
C3 C2 C1 120.8(4) . . ?
O2 C3 C4 125.8(4) . . ?
O2 C3 C2 114.2(4) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H1 120.2 . . ?
C5 C4 H1 120.2 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H2 119.5 . . ?
C4 C5 H2 119.5 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H3 120.0 . . ?
C1 C6 H3 120.0 . . ?
C2 O1 H4 109.5 . . ?
C3 O2 C30 117.0(3) . . ?
N1 C7 C1 120.2(4) . . ?
N1 C7 H5 119.9 . . ?
C1 C7 H5 119.9 . . ?
C7 N1 O3 111.4(3) . . ?
N1 O3 C8 109.8(3) . . ?
O3 C8 C9 110.5(4) . . ?
O3 C8 H6 109.6 . . ?
C9 C8 H6 109.6 . . ?
O3 C8 H7 109.6 . . ?
C9 C8 H7 109.6 . . ?
H6 C8 H7 108.1 . . ?
O4 C9 C8 112.0(3) . . ?
O4 C9 H8 109.2 . . ?
C8 C9 H8 109.2 . . ?
O4 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
H8 C9 H9 107.9 . . ?
N2 O4 C9 109.7(3) . . ?
C10 N2 O4 109.5(3) . . ?
N2 C10 C11 121.3(4) . . ?
N2 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C16 119.1(4) . . ?
C12 C11 C10 122.4(4) . . ?
C16 C11 C10 118.3(4) . . ?
O5 C12 C11 122.9(4) . . ?
O5 C12 C13 117.1(4) . . ?
C11 C12 C13 119.9(4) . . ?
O6 C13 C14 123.4(4) . . ?
O6 C13 C12 116.4(4) . . ?
C14 C13 C12 120.1(4) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 C17 122.4(4) . . ?
C15 C14 C17 117.7(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H11 120.2 . . ?
C14 C15 H11 120.2 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H12 119.4 . . ?
C11 C16 H12 119.4 . . ?
C12 O5 H13 109.5 . . ?
C13 O6 H14 109.5 . . ?
N3 C17 C14 120.0(4) . . ?
N3 C17 H15 120.0 . . ?
C14 C17 H15 120.0 . . ?
C17 N3 O7 110.5(3) . . ?
N3 O7 C18 109.4(3) . . ?
O7 C18 C19 107.7(3) . . ?
O7 C18 H16 110.2 . . ?
C19 C18 H16 110.2 . . ?
O7 C18 H17 110.2 . . ?
C19 C18 H17 110.2 . . ?
H16 C18 H17 108.5 . . ?
O8 C19 C18 114.7(3) . . ?
O8 C19 H18 108.6 . . ?
C18 C19 H18 108.6 . . ?
O8 C19 H19 108.6 . . ?
C18 C19 H19 108.6 . . ?
H18 C19 H19 107.6 . . ?
N4 O8 C19 109.3(3) . . ?
C20 N4 O8 111.6(3) . . ?
N4 C20 C21 120.9(4) . . ?
N4 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C26 C21 C22 119.3(4) . . ?
C26 C21 C20 118.9(4) . . ?
C22 C21 C20 121.6(4) . . ?
O9 C22 C23 118.4(4) . . ?
O9 C22 C21 122.7(4) . . ?
C23 C22 C21 118.9(4) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 O10 116.5(4) . . ?
C22 C23 O10 122.9(4) . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H21 119.8 . . ?
C25 C24 H21 119.8 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H22 120.2 . . ?
C24 C25 H22 120.2 . . ?
C25 C26 C21 121.1(4) . . ?
C25 C26 H23 119.5 . . ?
C21 C26 H23 119.5 . . ?
C22 O9 H24 109.5 . . ?
C23 O10 C27 115.1(3) . . ?
O10 C27 C28 110.5(4) . . ?
O10 C27 H25 109.6 . . ?
C28 C27 H25 109.6 . . ?
O10 C27 H26 109.6 . . ?
C28 C27 H26 109.6 . . ?
H25 C27 H26 108.1 . . ?
C29 C28 C27 122.8(4) . . ?
C29 C28 H27 118.6 . . ?
C27 C28 H27 118.6 . . ?
C28 C29 C30 126.3(4) . . ?
C28 C29 H28 116.9 . . ?
C30 C29 H28 116.9 . . ?
O2 C30 C29 104.6(3) . . ?
O2 C30 H29 110.8 . . ?
C29 C30 H29 110.8 . . ?
O2 C30 H30 110.8 . . ?
C29 C30 H30 110.8 . . ?
H29 C30 H30 108.9 . . ?
C36 C31 C32 119.1(4) . . ?
C36 C31 C37 119.4(4) . . ?
C32 C31 C37 121.4(4) . . ?
O11 C32 C33 118.4(4) . . ?
O11 C32 C31 122.2(4) . . ?
C33 C32 C31 119.3(4) . . ?
C34 C33 O12 117.1(4) . . ?
C34 C33 C32 120.3(4) . . ?
O12 C33 C32 122.6(4) . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H31 119.5 . . ?
C35 C34 H31 119.5 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H32 120.5 . . ?
C34 C35 H32 120.5 . . ?
C35 C36 C31 121.3(4) . . ?
C35 C36 H33 119.3 . . ?
C31 C36 H33 119.3 . . ?
C32 O11 H34 109.5 . . ?
C33 O12 C60 115.5(3) . . ?
N5 C37 C31 121.2(4) . . ?
N5 C37 H35 119.4 . . ?
C31 C37 H35 119.4 . . ?
C37 N5 O13 112.5(4) . . ?
N5 O13 C38 108.5(3) . . ?
O13 C38 C39 111.4(4) . . ?
O13 C38 H36 109.3 . . ?
C39 C38 H36 109.3 . . ?
O13 C38 H37 109.3 . . ?
C39 C38 H37 109.3 . . ?
H36 C38 H37 108.0 . . ?
O14 C39 C38 112.6(4) . . ?
O14 C39 H38 109.1 . . ?
C38 C39 H38 109.1 . . ?
O14 C39 H39 109.1 . . ?
C38 C39 H39 109.1 . . ?
H38 C39 H39 107.8 . . ?
N6 O14 C39 110.5(3) . . ?
C40 N6 O14 109.4(3) . . ?
N6 C40 C41 121.1(4) . . ?
N6 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C46 119.9(4) . . ?
C42 C41 C40 122.6(4) . . ?
C46 C41 C40 117.5(4) . . ?
O15 C42 C41 123.3(4) . . ?
O15 C42 C43 117.1(4) . . ?
C41 C42 C43 119.6(4) . . ?
O16 C43 C44 122.8(4) . . ?
O16 C43 C42 116.7(4) . . ?
C44 C43 C42 120.5(4) . . ?
C43 C44 C45 119.2(4) . . ?
C43 C44 C47 123.1(4) . . ?
C45 C44 C47 117.7(4) . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H41 119.5 . . ?
C44 C45 H41 119.5 . . ?
C45 C46 C41 119.7(4) . . ?
C45 C46 H42 120.1 . . ?
C41 C46 H42 120.1 . . ?
C42 O15 H43 109.5 . . ?
C43 O16 H44 109.5 . . ?
N7 C47 C44 120.1(4) . . ?
N7 C47 H45 120.0 . . ?
C44 C47 H45 120.0 . . ?
C47 N7 O17 109.2(3) . . ?
N7 O17 C48 110.2(3) . . ?
O17 C48 C49 107.7(3) . . ?
O17 C48 H46 110.2 . . ?
C49 C48 H46 110.2 . . ?
O17 C48 H47 110.2 . . ?
C49 C48 H47 110.2 . . ?
H46 C48 H47 108.5 . . ?
O18 C49 C48 114.3(3) . . ?
O18 C49 H48 108.7 . . ?
C48 C49 H48 108.7 . . ?
O18 C49 H49 108.7 . . ?
C48 C49 H49 108.7 . . ?
H48 C49 H49 107.6 . . ?
N8 O18 C49 109.2(3) . . ?
C50 N8 O18 112.4(3) . . ?
N8 C50 C51 119.1(4) . . ?
N8 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C56 118.2(4) . . ?
C52 C51 C50 121.7(4) . . ?
C56 C51 C50 120.1(4) . . ?
O19 C52 C53 117.0(4) . . ?
O19 C52 C51 123.3(4) . . ?
C53 C52 C51 119.7(4) . . ?
C54 C53 O20 126.7(4) . . ?
C54 C53 C52 120.4(4) . . ?
O20 C53 C52 112.9(4) . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H51 119.7 . . ?
C55 C54 H51 119.7 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H52 120.1 . . ?
C54 C55 H52 120.1 . . ?
C55 C56 C51 121.5(4) . . ?
C55 C56 H53 119.3 . . ?
C51 C56 H53 119.3 . . ?
C52 O19 H54 109.5 . . ?
C53 O20 C57 117.4(3) . . ?
O20 C57 C58 107.9(4) . . ?
O20 C57 H55 110.1 . . ?
C58 C57 H55 110.1 . . ?
O20 C57 H56 110.1 . . ?
C58 C57 H56 110.1 . . ?
H55 C57 H56 108.4 . . ?
C59 C58 C57 124.4(4) . . ?
C59 C58 H57 117.8 . . ?
C57 C58 H57 117.8 . . ?
C58 C59 C60 126.4(4) . . ?
C58 C59 H58 116.8 . . ?
C60 C59 H58 116.8 . . ?
O12 C60 C59 109.8(4) . . ?
O12 C60 H59 109.7 . . ?
C59 C60 H59 109.7 . . ?
O12 C60 H60 109.7 . . ?
C59 C60 H60 109.7 . . ?
H59 C60 H60 108.2 . . ?
C66 C61 C62 118.9(4) . . ?
C66 C61 C67 119.0(4) . . ?
C62 C61 C67 122.1(4) . . ?
O21 C62 C63 118.2(4) . . ?
O21 C62 C61 122.2(4) . . ?
C63 C62 C61 119.6(4) . . ?
C64 C63 O22 117.4(4) . . ?
C64 C63 C62 120.4(4) . . ?
O22 C63 C62 122.0(4) . . ?
C63 C64 C65 120.7(4) . . ?
C63 C64 H61 119.6 . . ?
C65 C64 H61 119.6 . . ?
C66 C65 C64 118.9(4) . . ?
C66 C65 H62 120.5 . . ?
C64 C65 H62 120.5 . . ?
C65 C66 C61 121.4(4) . . ?
C65 C66 H63 119.3 . . ?
C61 C66 H63 119.3 . . ?
C62 O21 H64 109.5 . . ?
C63 O22 C90 114.2(3) . . ?
N9 C67 C61 119.8(4) . . ?
N9 C67 H65 120.1 . . ?
C61 C67 H65 120.1 . . ?
C67 N9 O23 112.0(4) . . ?
N9 O23 C68 107.5(3) . . ?
O23 C68 C69 110.6(4) . . ?
O23 C68 H66 109.5 . . ?
C69 C68 H66 109.5 . . ?
O23 C68 H67 109.5 . . ?
C69 C68 H67 109.5 . . ?
H66 C68 H67 108.1 . . ?
O24 C69 C68 113.0(4) . . ?
O24 C69 H68 109.0 . . ?
C68 C69 H68 109.0 . . ?
O24 C69 H69 109.0 . . ?
C68 C69 H69 109.0 . . ?
H68 C69 H69 107.8 . . ?
N10 O24 C69 110.8(3) . . ?
C70 N10 O24 109.9(3) . . ?
N10 C70 C71 122.1(4) . . ?
N10 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C72 C71 C76 119.0(4) . . ?
C72 C71 C70 122.4(4) . . ?
C76 C71 C70 118.5(4) . . ?
O25 C72 C73 117.4(4) . . ?
O25 C72 C71 122.8(4) . . ?
C73 C72 C71 119.8(4) . . ?
O26 C73 C74 122.3(4) . . ?
O26 C73 C72 116.6(4) . . ?
C74 C73 C72 121.1(4) . . ?
C73 C74 C75 118.9(4) . . ?
C73 C74 C77 122.6(4) . . ?
C75 C74 C77 118.5(4) . . ?
C76 C75 C74 120.6(4) . . ?
C76 C75 H71 119.7 . . ?
C74 C75 H71 119.7 . . ?
C75 C76 C71 120.6(4) . . ?
C75 C76 H72 119.7 . . ?
C71 C76 H72 119.7 . . ?
C72 O25 H73 109.5 . . ?
C73 O26 H74 109.5 . . ?
N11 C77 C74 121.4(4) . . ?
N11 C77 H75 119.3 . . ?
C74 C77 H75 119.3 . . ?
C77 N11 O27 110.1(3) . . ?
N11 O27 C78 110.7(3) . . ?
O27 C78 C79 107.7(3) . . ?
O27 C78 H76 110.2 . . ?
C79 C78 H76 110.2 . . ?
O27 C78 H77 110.2 . . ?
C79 C78 H77 110.2 . . ?
H76 C78 H77 108.5 . . ?
O28 C79 C78 113.7(4) . . ?
O28 C79 H78 108.8 . . ?
C78 C79 H78 108.8 . . ?
O28 C79 H79 108.8 . . ?
C78 C79 H79 108.8 . . ?
H78 C79 H79 107.7 . . ?
N12 O28 C79 109.0(3) . . ?
C80 N12 O28 112.9(4) . . ?
N12 C80 C81 119.3(4) . . ?
N12 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C86 C81 C82 119.2(4) . . ?
C86 C81 C80 119.2(4) . . ?
C82 C81 C80 121.5(4) . . ?
O29 C82 C83 117.4(4) . . ?
O29 C82 C81 123.4(4) . . ?
C83 C82 C81 119.1(4) . . ?
C84 C83 O30 124.9(4) . . ?
C84 C83 C82 121.3(4) . . ?
O30 C83 C82 113.8(4) . . ?
C83 C84 C85 119.6(5) . . ?
C83 C84 H81 120.2 . . ?
C85 C84 H81 120.2 . . ?
C86 C85 C84 120.4(5) . . ?
C86 C85 H82 119.8 . . ?
C84 C85 H82 119.8 . . ?
C85 C86 C81 120.5(5) . . ?
C85 C86 H83 119.8 . . ?
C81 C86 H83 119.8 . . ?
C82 O29 H84 109.5 . . ?
C83 O30 C87 117.0(4) . . ?
O30 C87 C88 107.7(4) . . ?
O30 C87 H85 110.2 . . ?
C88 C87 H85 110.2 . . ?
O30 C87 H86 110.2 . . ?
C88 C87 H86 110.2 . . ?
H85 C87 H86 108.5 . . ?
C89 C88 C87 125.2(4) . . ?
C89 C88 H87 117.4 . . ?
C87 C88 H87 117.4 . . ?
C88 C89 C90 125.5(4) . . ?
C88 C89 H88 117.2 . . ?
C90 C89 H88 117.2 . . ?
O22 C90 C89 109.6(4) . . ?
O22 C90 H89 109.8 . . ?
C89 C90 H89 109.8 . . ?
O22 C90 H90 109.8 . . ?
C89 C90 H90 109.8 . . ?
H89 C90 H90 108.2 . . ?
C92 C91 C96 119.0(4) . . ?
C92 C91 C97 122.2(4) . . ?
C96 C91 C97 118.8(4) . . ?
O31 C92 C93 117.4(4) . . ?
O31 C92 C91 122.3(4) . . ?
C93 C92 C91 120.3(4) . . ?
O42 C93 C92 115.0(4) . . ?
O42 C93 C94 124.9(4) . . ?
C92 C93 C94 120.0(4) . . ?
C95 C94 C93 119.7(4) . . ?
C95 C94 H91 120.2 . . ?
C93 C94 H91 120.2 . . ?
C96 C95 C94 120.6(5) . . ?
C96 C95 H92 119.7 . . ?
C94 C95 H92 119.7 . . ?
C95 C96 C91 120.4(4) . . ?
C95 C96 H93 119.8 . . ?
C91 C96 H93 119.8 . . ?
C92 O31 H94 109.5 . . ?
N13 C97 C91 120.8(4) . . ?
N13 C97 H95 119.6 . . ?
C91 C97 H95 119.6 . . ?
C97 N13 O32 112.6(4) . . ?
N13 O32 C98 109.0(3) . . ?
O32 C98 C99 111.5(4) . . ?
O32 C98 H96 109.3 . . ?
C99 C98 H96 109.3 . . ?
O32 C98 H97 109.3 . . ?
C99 C98 H97 109.3 . . ?
H96 C98 H97 108.0 . . ?
O33 C99 C98 111.9(4) . . ?
O33 C99 H98 109.2 . . ?
C98 C99 H98 109.2 . . ?
O33 C99 H99 109.2 . . ?
C98 C99 H99 109.2 . . ?
H98 C99 H99 107.9 . . ?
N14 O33 C99 109.1(3) . . ?
C100 N14 O33 109.4(3) . . ?
N14 C100 C101 121.4(4) . . ?
N14 C100 H100 119.3 . . ?
C101 C100 H100 119.3 . . ?
C102 C101 C106 118.6(4) . . ?
C102 C101 C100 122.9(4) . . ?
C106 C101 C100 118.3(4) . . ?
O34 C102 C101 122.2(4) . . ?
O34 C102 C103 117.0(4) . . ?
C101 C102 C103 120.8(4) . . ?
O35 C103 C102 117.4(4) . . ?
O35 C103 C104 123.0(4) . . ?
C102 C103 C104 119.6(4) . . ?
C105 C104 C103 118.9(4) . . ?
C105 C104 C107 119.0(4) . . ?
C103 C104 C107 122.0(4) . . ?
C106 C105 C104 121.0(4) . . ?
C106 C105 H101 119.5 . . ?
C104 C105 H101 119.5 . . ?
C105 C106 C101 120.9(4) . . ?
C105 C106 H102 119.5 . . ?
C101 C106 H102 119.5 . . ?
C102 O34 H103 109.5 . . ?
C103 O35 H104 109.5 . . ?
N15 C107 C104 121.2(4) . . ?
N15 C107 H105 119.4 . . ?
C104 C107 H105 119.4 . . ?
C107 N15 O36 110.4(3) . . ?
N15 O36 C108 109.2(3) . . ?
O36 C108 C109 108.4(3) . . ?
O36 C108 H106 110.0 . . ?
C109 C108 H106 110.0 . . ?
O36 C108 H107 110.0 . . ?
C109 C108 H107 110.0 . . ?
H106 C108 H107 108.4 . . ?
O37 C109 C108 113.7(3) . . ?
O37 C109 H108 108.8 . . ?
C108 C109 H108 108.8 . . ?
O37 C109 H109 108.8 . . ?
C108 C109 H109 108.8 . . ?
H108 C109 H109 107.7 . . ?
N16 O37 C109 110.2(3) . . ?
C110 N16 O37 111.9(4) . . ?
N16 C110 C111 125.4(7) . . ?
N16 C110 C120 114.0(9) . . ?
N16 C110 H110 117.3 . . ?
C111 C110 H110 117.3 . . ?
C120 C110 H110 128.4 . . ?
N16 C110 H111 123.0 . . ?
C111 C110 H111 111.4 . . ?
C120 C110 H111 123.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C110 116.4(10) . . ?
C116 C111 C110 123.6(10) . . ?
C111 C112 C113 120.0 . . ?
C111 C112 O38 124.2(15) . . ?
C113 C112 O38 115.7(15) . . ?
O39 C113 C114 113.0(12) . . ?
O39 C113 C112 127.0(12) . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H112 120.0 . . ?
C115 C114 H112 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H113 120.0 . . ?
C114 C115 H113 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H114 120.0 . . ?
C111 C116 H114 120.0 . . ?
C112 O38 H115 109.5 . . ?
C113 O39 C117 115.4(9) . . ?
O39 C117 C118 111.8(8) . . ?
O39 C117 H116 109.2 . . ?
C118 C117 H116 109.2 . . ?
O39 C117 H117 109.2 . . ?
C118 C117 H117 109.2 . . ?
H116 C117 H117 107.9 . . ?
C119 C118 C117 120.4(10) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C129 123.9(12) . . ?
C118 C119 H119 118.1 . . ?
C129 C119 H119 118.1 . . ?
C121 C120 C125 120.0 . . ?
C121 C120 C110 128.3(12) . . ?
C125 C120 C110 111.5(13) . . ?
O40 C121 C122 118.0(18) . . ?
O40 C121 C120 122.0(18) . . ?
C122 C121 C120 120.0 . . ?
O41 C122 C123 125.9(15) . . ?
O41 C122 C121 113.9(14) . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H120 120.0 . . ?
C124 C123 H120 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H121 120.0 . . ?
C125 C124 H121 120.0 . . ?
C124 C125 C120 120.0 . . ?
C124 C125 H122 120.0 . . ?
C120 C125 H122 120.0 . . ?
C121 O40 H123 109.5 . . ?
C122 O41 C126 114.3(12) . . ?
C127 C126 O41 111.7(9) . . ?
C127 C126 H124 109.3 . . ?
O41 C126 H124 109.3 . . ?
C127 C126 H125 109.3 . . ?
O41 C126 H125 109.3 . . ?
H124 C126 H125 107.9 . . ?
C128 C127 C126 132.3(12) . . ?
C128 C127 H126 113.9 . . ?
C126 C127 H126 113.9 . . ?
C127 C128 C129 117.5(14) . . ?
C127 C128 H127 121.3 . . ?
C129 C128 H127 121.3 . . ?
O42 C129 C119 103.8(10) . . ?
O42 C129 C128 113.3(12) . . ?
O42 C129 H128 111.0 . . ?
C119 C129 H128 111.0 . . ?
C128 C129 H128 97.6 . . ?
O42 C129 H129 111.0 . . ?
C119 C129 H129 111.0 . . ?
C128 C129 H129 114.1 . . ?
H128 C129 H129 109.0 . . ?
O42 C129 H130 108.9 . . ?
C119 C129 H130 122.6 . . ?
C128 C129 H130 108.9 . . ?
H129 C129 H130 99.6 . . ?
O42 C129 H131 108.9 . . ?
C119 C129 H131 104.4 . . ?
C128 C129 H131 108.9 . . ?
H128 C129 H131 116.8 . . ?
H130 C129 H131 107.7 . . ?
C93 O42 C129 117.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(6) . ?
C1 C6 1.420(6) . ?
C1 C7 1.454(6) . ?
C2 O1 1.369(5) . ?
C2 C3 1.393(6) . ?
C3 O2 1.372(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.391(6) . ?
C4 H1 0.9500 . ?
C5 C6 1.377(6) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
O1 H4 0.8400 . ?
O2 C30 1.448(5) . ?
C7 N1 1.288(5) . ?
C7 H5 0.9500 . ?
N1 O3 1.405(4) . ?
O3 C8 1.443(5) . ?
C8 C9 1.508(6) . ?
C8 H6 0.9900 . ?
C8 H7 0.9900 . ?
C9 O4 1.440(5) . ?
C9 H8 0.9900 . ?
C9 H9 0.9900 . ?
O4 N2 1.428(4) . ?
N2 C10 1.278(5) . ?
C10 C11 1.464(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 C16 1.400(6) . ?
C12 O5 1.372(5) . ?
C12 C13 1.404(6) . ?
C13 O6 1.374(5) . ?
C13 C14 1.378(6) . ?
C14 C15 1.405(6) . ?
C14 C17 1.465(6) . ?
C15 C16 1.365(6) . ?
C15 H11 0.9500 . ?
C16 H12 0.9500 . ?
O5 H13 0.8400 . ?
O6 H14 0.8400 . ?
C17 N3 1.282(5) . ?
C17 H15 0.9500 . ?
N3 O7 1.413(4) . ?
O7 C18 1.450(5) . ?
C18 C19 1.511(5) . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C19 O8 1.441(5) . ?
C19 H18 0.9900 . ?
C19 H19 0.9900 . ?
O8 N4 1.404(4) . ?
N4 C20 1.281(5) . ?
C20 C21 1.467(6) . ?
C20 H20 0.9500 . ?
C21 C26 1.396(6) . ?
C21 C22 1.412(6) . ?
C22 O9 1.362(5) . ?
C22 C23 1.397(6) . ?
C23 C24 1.381(6) . ?
C23 O10 1.397(5) . ?
C24 C25 1.392(6) . ?
C24 H21 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H22 0.9500 . ?
C26 H23 0.9500 . ?
O9 H24 0.8400 . ?
O10 C27 1.428(5) . ?
C27 C28 1.493(6) . ?
C27 H25 0.9900 . ?
C27 H26 0.9900 . ?
C28 C29 1.313(6) . ?
C28 H27 0.9500 . ?
C29 C30 1.499(6) . ?
C29 H28 0.9500 . ?
C30 H29 0.9900 . ?
C30 H30 0.9900 . ?
C31 C36 1.393(6) . ?
C31 C32 1.415(6) . ?
C31 C37 1.452(6) . ?
C32 O11 1.361(5) . ?
C32 C33 1.394(6) . ?
C33 C34 1.379(6) . ?
C33 O12 1.383(5) . ?
C34 C35 1.395(6) . ?
C34 H31 0.9500 . ?
C35 C36 1.384(6) . ?
C35 H32 0.9500 . ?
C36 H33 0.9500 . ?
O11 H34 0.8400 . ?
O12 C60 1.439(5) . ?
C37 N5 1.279(5) . ?
C37 H35 0.9500 . ?
N5 O13 1.417(4) . ?
O13 C38 1.439(5) . ?
C38 C39 1.498(6) . ?
C38 H36 0.9900 . ?
C38 H37 0.9900 . ?
C39 O14 1.447(5) . ?
C39 H38 0.9900 . ?
C39 H39 0.9900 . ?
O14 N6 1.418(4) . ?
N6 C40 1.288(5) . ?
C40 C41 1.465(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 C46 1.410(6) . ?
C42 O15 1.364(5) . ?
C42 C43 1.404(6) . ?
C43 O16 1.370(5) . ?
C43 C44 1.382(6) . ?
C44 C45 1.403(6) . ?
C44 C47 1.467(6) . ?
C45 C46 1.367(6) . ?
C45 H41 0.9500 . ?
C46 H42 0.9500 . ?
O15 H43 0.8400 . ?
O16 H44 0.8400 . ?
C47 N7 1.293(5) . ?
C47 H45 0.9500 . ?
N7 O17 1.412(4) . ?
O17 C48 1.448(5) . ?
C48 C49 1.508(5) . ?
C48 H46 0.9900 . ?
C48 H47 0.9900 . ?
C49 O18 1.447(5) . ?
C49 H48 0.9900 . ?
C49 H49 0.9900 . ?
O18 N8 1.408(4) . ?
N8 C50 1.282(5) . ?
C50 C51 1.456(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.409(6) . ?
C51 C56 1.413(6) . ?
C52 O19 1.355(5) . ?
C52 C53 1.406(6) . ?
C53 C54 1.373(6) . ?
C53 O20 1.374(5) . ?
C54 C55 1.397(6) . ?
C54 H51 0.9500 . ?
C55 C56 1.369(6) . ?
C55 H52 0.9500 . ?
C56 H53 0.9500 . ?
O19 H54 0.8400 . ?
O20 C57 1.426(5) . ?
C57 C58 1.515(6) . ?
C57 H55 0.9900 . ?
C57 H56 0.9900 . ?
C58 C59 1.318(6) . ?
C58 H57 0.9500 . ?
C59 C60 1.489(6) . ?
C59 H58 0.9500 . ?
C60 H59 0.9900 . ?
C60 H60 0.9900 . ?
C61 C66 1.395(6) . ?
C61 C62 1.411(6) . ?
C61 C67 1.454(6) . ?
C62 O21 1.370(5) . ?
C62 C63 1.393(6) . ?
C63 C64 1.375(6) . ?
C63 O22 1.387(5) . ?
C64 C65 1.401(6) . ?
C64 H61 0.9500 . ?
C65 C66 1.384(6) . ?
C65 H62 0.9500 . ?
C66 H63 0.9500 . ?
O21 H64 0.8400 . ?
O22 C90 1.443(5) . ?
C67 N9 1.290(5) . ?
C67 H65 0.9500 . ?
N9 O23 1.418(4) . ?
O23 C68 1.446(5) . ?
C68 C69 1.503(6) . ?
C68 H66 0.9900 . ?
C68 H67 0.9900 . ?
C69 O24 1.448(5) . ?
C69 H68 0.9900 . ?
C69 H69 0.9900 . ?
O24 N10 1.411(4) . ?
N10 C70 1.298(5) . ?
C70 C71 1.449(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(6) . ?
C71 C76 1.405(6) . ?
C72 O25 1.368(5) . ?
C72 C73 1.396(6) . ?
C73 O26 1.368(5) . ?
C73 C74 1.386(6) . ?
C74 C75 1.405(6) . ?
C74 C77 1.449(6) . ?
C75 C76 1.378(6) . ?
C75 H71 0.9500 . ?
C76 H72 0.9500 . ?
O25 H73 0.8400 . ?
O26 H74 0.8400 . ?
C77 N11 1.290(5) . ?
C77 H75 0.9500 . ?
N11 O27 1.406(4) . ?
O27 C78 1.447(5) . ?
C78 C79 1.518(5) . ?
C78 H76 0.9900 . ?
C78 H77 0.9900 . ?
C79 O28 1.433(5) . ?
C79 H78 0.9900 . ?
C79 H79 0.9900 . ?
O28 N12 1.406(4) . ?
N12 C80 1.278(5) . ?
C80 C81 1.465(6) . ?
C80 H80 0.9500 . ?
C81 C86 1.396(6) . ?
C81 C82 1.407(6) . ?
C82 O29 1.356(5) . ?
C82 C83 1.387(6) . ?
C83 C84 1.368(6) . ?
C83 O30 1.382(5) . ?
C84 C85 1.393(6) . ?
C84 H81 0.9500 . ?
C85 C86 1.370(6) . ?
C85 H82 0.9500 . ?
C86 H83 0.9500 . ?
O29 H84 0.8400 . ?
O30 C87 1.424(5) . ?
C87 C88 1.504(6) . ?
C87 H85 0.9900 . ?
C87 H86 0.9900 . ?
C88 C89 1.319(6) . ?
C88 H87 0.9500 . ?
C89 C90 1.499(6) . ?
C89 H88 0.9500 . ?
C90 H89 0.9900 . ?
C90 H90 0.9900 . ?
C91 C92 1.396(6) . ?
C91 C96 1.405(6) . ?
C91 C97 1.457(6) . ?
C92 O31 1.358(5) . ?
C92 C93 1.393(6) . ?
C93 O42 1.372(5) . ?
C93 C94 1.397(6) . ?
C94 C95 1.385(6) . ?
C94 H91 0.9500 . ?
C95 C96 1.380(6) . ?
C95 H92 0.9500 . ?
C96 H93 0.9500 . ?
O31 H94 0.8400 . ?
C97 N13 1.293(5) . ?
C97 H95 0.9500 . ?
N13 O32 1.397(4) . ?
O32 C98 1.446(5) . ?
C98 C99 1.501(6) . ?
C98 H96 0.9900 . ?
C98 H97 0.9900 . ?
C99 O33 1.442(5) . ?
C99 H98 0.9900 . ?
C99 H99 0.9900 . ?
O33 N14 1.421(4) . ?
N14 C100 1.287(5) . ?
C100 C101 1.455(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.393(6) . ?
C101 C106 1.405(6) . ?
C102 O34 1.375(5) . ?
C102 C103 1.394(6) . ?
C103 O35 1.363(5) . ?
C103 C104 1.406(6) . ?
C104 C105 1.403(6) . ?
C104 C107 1.449(6) . ?
C105 C106 1.357(6) . ?
C105 H101 0.9500 . ?
C106 H102 0.9500 . ?
O34 H103 0.8400 . ?
O35 H104 0.8400 . ?
C107 N15 1.295(5) . ?
C107 H105 0.9500 . ?
N15 O36 1.402(4) . ?
O36 C108 1.448(5) . ?
C108 C109 1.509(5) . ?
C108 H106 0.9900 . ?
C108 H107 0.9900 . ?
C109 O37 1.443(5) . ?
C109 H108 0.9900 . ?
C109 H109 0.9900 . ?
O37 N16 1.405(4) . ?
N16 C110 1.289(5) . ?
C110 C111 1.470(16) . ?
C110 C120 1.473(18) . ?
C110 H110 0.9500 . ?
C110 H111 0.9500 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 O38 1.41(3) . ?
C113 O39 1.379(15) . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C114 H112 0.9500 . ?
C115 C116 1.3900 . ?
C115 H113 0.9500 . ?
C116 H114 0.9500 . ?
O38 H115 0.8400 . ?
O39 C117 1.410(11) . ?
C117 C118 1.518(14) . ?
C117 H116 0.9900 . ?
C117 H117 0.9900 . ?
C118 C119 1.315(11) . ?
C118 H118 0.9500 . ?
C119 C129 1.502(11) . ?
C119 H119 0.9500 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C121 O40 1.33(3) . ?
C121 C122 1.3900 . ?
C122 O41 1.381(17) . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C123 H120 0.9500 . ?
C124 C125 1.3900 . ?
C124 H121 0.9500 . ?
C125 H122 0.9500 . ?
O40 H123 0.8400 . ?
O41 C126 1.454(13) . ?
C126 C127 1.443(16) . ?
C126 H124 0.9900 . ?
C126 H125 0.9900 . ?
C127 C128 1.323(14) . ?
C127 H126 0.9500 . ?
C128 C129 1.506(12) . ?
C128 H127 0.9500 . ?
C129 O42 1.414(5) . ?
C129 H128 0.9900 . ?
C129 H129 0.9900 . ?
C129 H130 0.9900 . ?
C129 H131 0.9900 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 180.0(4) . . . . ?
C7 C1 C2 O1 0.8(7) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
C7 C1 C2 C3 -177.3(4) . . . . ?
O1 C2 C3 O2 0.0(6) . . . . ?
C1 C2 C3 O2 178.2(4) . . . . ?
O1 C2 C3 C4 -180.0(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
O2 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C7 C1 C6 C5 178.2(4) . . . . ?
C4 C3 O2 C30 12.0(6) . . . . ?
C2 C3 O2 C30 -168.0(4) . . . . ?
C2 C1 C7 N1 -0.3(6) . . . . ?
C6 C1 C7 N1 -179.5(4) . . . . ?
C1 C7 N1 O3 -178.0(3) . . . . ?
C7 N1 O3 C8 -171.5(3) . . . . ?
N1 O3 C8 C9 95.6(4) . . . . ?
O3 C8 C9 O4 -61.3(5) . . . . ?
C8 C9 O4 N2 -70.6(4) . . . . ?
C9 O4 N2 C10 156.8(4) . . . . ?
O4 N2 C10 C11 171.8(4) . . . . ?
N2 C10 C11 C12 -2.8(7) . . . . ?
N2 C10 C11 C16 -178.2(4) . . . . ?
C16 C11 C12 O5 -178.5(4) . . . . ?
C10 C11 C12 O5 6.1(7) . . . . ?
C16 C11 C12 C13 2.8(7) . . . . ?
C10 C11 C12 C13 -172.6(4) . . . . ?
O5 C12 C13 O6 -1.4(6) . . . . ?
C11 C12 C13 O6 177.4(4) . . . . ?
O5 C12 C13 C14 -179.1(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
O6 C13 C14 C15 180.0(4) . . . . ?
C12 C13 C14 C15 -2.5(6) . . . . ?
O6 C13 C14 C17 1.4(7) . . . . ?
C12 C13 C14 C17 179.0(4) . . . . ?
C13 C14 C15 C16 2.7(6) . . . . ?
C17 C14 C15 C16 -178.6(4) . . . . ?
C14 C15 C16 C11 -0.2(7) . . . . ?
C12 C11 C16 C15 -2.5(7) . . . . ?
C10 C11 C16 C15 173.0(4) . . . . ?
C13 C14 C17 N3 -1.9(6) . . . . ?
C15 C14 C17 N3 179.5(4) . . . . ?
C14 C17 N3 O7 -179.9(3) . . . . ?
C17 N3 O7 C18 176.6(3) . . . . ?
N3 O7 C18 C19 -176.0(3) . . . . ?
O7 C18 C19 O8 -80.3(4) . . . . ?
C18 C19 O8 N4 62.9(4) . . . . ?
C19 O8 N4 C20 175.7(3) . . . . ?
O8 N4 C20 C21 176.8(3) . . . . ?
N4 C20 C21 C26 172.6(4) . . . . ?
N4 C20 C21 C22 -11.1(7) . . . . ?
C26 C21 C22 O9 -179.9(4) . . . . ?
C20 C21 C22 O9 3.9(7) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C23 -176.1(4) . . . . ?
O9 C22 C23 C24 179.7(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
O9 C22 C23 O10 1.4(7) . . . . ?
C21 C22 C23 O10 -178.7(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
O10 C23 C24 C25 178.0(4) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C24 C25 C26 C21 -1.7(7) . . . . ?
C22 C21 C26 C25 0.9(7) . . . . ?
C20 C21 C26 C25 177.2(4) . . . . ?
C24 C23 O10 C27 128.7(4) . . . . ?
C22 C23 O10 C27 -52.9(6) . . . . ?
C23 O10 C27 C28 -153.4(4) . . . . ?
O10 C27 C28 C29 -126.9(5) . . . . ?
C27 C28 C29 C30 -176.8(4) . . . . ?
C3 O2 C30 C29 161.0(4) . . . . ?
C28 C29 C30 O2 123.0(5) . . . . ?
C36 C31 C32 O11 -179.3(4) . . . . ?
C37 C31 C32 O11 -2.2(7) . . . . ?
C36 C31 C32 C33 -1.1(6) . . . . ?
C37 C31 C32 C33 176.0(4) . . . . ?
O11 C32 C33 C34 177.9(4) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
O11 C32 C33 O12 0.5(6) . . . . ?
C31 C32 C33 O12 -177.8(4) . . . . ?
O12 C33 C34 C35 178.6(4) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C31 -1.2(7) . . . . ?
C32 C31 C36 C35 1.9(7) . . . . ?
C37 C31 C36 C35 -175.3(4) . . . . ?
C34 C33 O12 C60 125.4(4) . . . . ?
C32 C33 O12 C60 -57.1(5) . . . . ?
C36 C31 C37 N5 176.1(4) . . . . ?
C32 C31 C37 N5 -1.0(7) . . . . ?
C31 C37 N5 O13 -174.9(4) . . . . ?
C37 N5 O13 C38 -167.4(4) . . . . ?
N5 O13 C38 C39 96.0(4) . . . . ?
O13 C38 C39 O14 -56.2(5) . . . . ?
C38 C39 O14 N6 -80.3(4) . . . . ?
C39 O14 N6 C40 158.3(4) . . . . ?
O14 N6 C40 C41 174.7(3) . . . . ?
N6 C40 C41 C42 -7.5(7) . . . . ?
N6 C40 C41 C46 174.7(4) . . . . ?
C46 C41 C42 O15 178.4(4) . . . . ?
C40 C41 C42 O15 0.7(7) . . . . ?
C46 C41 C42 C43 -1.6(6) . . . . ?
C40 C41 C42 C43 -179.3(4) . . . . ?
O15 C42 C43 O16 0.3(6) . . . . ?
C41 C42 C43 O16 -179.6(4) . . . . ?
O15 C42 C43 C44 179.7(4) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
O16 C43 C44 C45 -179.7(4) . . . . ?
C42 C43 C44 C45 1.0(6) . . . . ?
O16 C43 C44 C47 1.0(7) . . . . ?
C42 C43 C44 C47 -178.4(4) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C47 C44 C45 C46 179.6(4) . . . . ?
C44 C45 C46 C41 -2.1(7) . . . . ?
C42 C41 C46 C45 2.8(6) . . . . ?
C40 C41 C46 C45 -179.4(4) . . . . ?
C43 C44 C47 N7 -0.5(6) . . . . ?
C45 C44 C47 N7 -179.9(4) . . . . ?
C44 C47 N7 O17 -179.4(3) . . . . ?
C47 N7 O17 C48 179.3(3) . . . . ?
N7 O17 C48 C49 -167.4(3) . . . . ?
O17 C48 C49 O18 -82.8(4) . . . . ?
C48 C49 O18 N8 52.4(4) . . . . ?
C49 O18 N8 C50 171.1(3) . . . . ?
O18 N8 C50 C51 175.6(3) . . . . ?
N8 C50 C51 C52 -10.3(6) . . . . ?
N8 C50 C51 C56 172.8(4) . . . . ?
C56 C51 C52 O19 -179.5(4) . . . . ?
C50 C51 C52 O19 3.6(7) . . . . ?
C56 C51 C52 C53 -0.1(6) . . . . ?
C50 C51 C52 C53 -177.0(4) . . . . ?
O19 C52 C53 C54 179.6(4) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
O19 C52 C53 O20 -0.8(6) . . . . ?
C51 C52 C53 O20 179.8(4) . . . . ?
O20 C53 C54 C55 -179.9(4) . . . . ?
C52 C53 C54 C55 -0.5(7) . . . . ?
C53 C54 C55 C56 0.6(7) . . . . ?
C54 C55 C56 C51 -0.5(7) . . . . ?
C52 C51 C56 C55 0.3(7) . . . . ?
C50 C51 C56 C55 177.2(4) . . . . ?
C54 C53 O20 C57 0.7(7) . . . . ?
C52 C53 O20 C57 -178.8(4) . . . . ?
C53 O20 C57 C58 179.2(4) . . . . ?
O20 C57 C58 C59 2.3(6) . . . . ?
C57 C58 C59 C60 -176.7(4) . . . . ?
C33 O12 C60 C59 -160.4(4) . . . . ?
C58 C59 C60 O12 8.5(7) . . . . ?
C66 C61 C62 O21 178.9(4) . . . . ?
C67 C61 C62 O21 2.2(7) . . . . ?
C66 C61 C62 C63 -0.4(6) . . . . ?
C67 C61 C62 C63 -177.1(4) . . . . ?
O21 C62 C63 C64 -176.9(4) . . . . ?
C61 C62 C63 C64 2.4(6) . . . . ?
O21 C62 C63 O22 -1.4(6) . . . . ?
C61 C62 C63 O22 177.9(4) . . . . ?
O22 C63 C64 C65 -178.7(4) . . . . ?
C62 C63 C64 C65 -3.0(7) . . . . ?
C63 C64 C65 C66 1.4(7) . . . . ?
C64 C65 C66 C61 0.7(7) . . . . ?
C62 C61 C66 C65 -1.2(7) . . . . ?
C67 C61 C66 C65 175.7(4) . . . . ?
C64 C63 O22 C90 -122.7(4) . . . . ?
C62 C63 O22 C90 61.7(5) . . . . ?
C66 C61 C67 N9 -176.4(4) . . . . ?
C62 C61 C67 N9 0.3(7) . . . . ?
C61 C67 N9 O23 176.4(3) . . . . ?
C67 N9 O23 C68 166.3(4) . . . . ?
N9 O23 C68 C69 -94.1(4) . . . . ?
O23 C68 C69 O24 56.9(5) . . . . ?
C68 C69 O24 N10 80.6(4) . . . . ?
C69 O24 N10 C70 -160.7(4) . . . . ?
O24 N10 C70 C71 -174.1(4) . . . . ?
N10 C70 C71 C72 7.4(7) . . . . ?
N10 C70 C71 C76 -176.0(4) . . . . ?
C76 C71 C72 O25 -179.2(4) . . . . ?
C70 C71 C72 O25 -2.6(7) . . . . ?
C76 C71 C72 C73 1.9(6) . . . . ?
C70 C71 C72 C73 178.5(4) . . . . ?
O25 C72 C73 O26 0.3(6) . . . . ?
C71 C72 C73 O26 179.3(4) . . . . ?
O25 C72 C73 C74 -178.8(4) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
O26 C73 C74 C75 179.3(4) . . . . ?
C72 C73 C74 C75 -1.6(6) . . . . ?
O26 C73 C74 C77 0.3(6) . . . . ?
C72 C73 C74 C77 179.4(4) . . . . ?
C73 C74 C75 C76 1.0(6) . . . . ?
C77 C74 C75 C76 -180.0(4) . . . . ?
C74 C75 C76 C71 1.1(6) . . . . ?
C72 C71 C76 C75 -2.5(6) . . . . ?
C70 C71 C76 C75 -179.3(4) . . . . ?
C73 C74 C77 N11 0.4(7) . . . . ?
C75 C74 C77 N11 -178.6(4) . . . . ?
C74 C77 N11 O27 178.4(4) . . . . ?
C77 N11 O27 C78 178.9(4) . . . . ?
N11 O27 C78 C79 169.5(3) . . . . ?
O27 C78 C79 O28 84.8(4) . . . . ?
C78 C79 O28 N12 -49.9(4) . . . . ?
C79 O28 N12 C80 -175.4(4) . . . . ?
O28 N12 C80 C81 -174.9(3) . . . . ?
N12 C80 C81 C86 -178.0(4) . . . . ?
N12 C80 C81 C82 6.7(6) . . . . ?
C86 C81 C82 O29 -178.6(4) . . . . ?
C80 C81 C82 O29 -3.3(7) . . . . ?
C86 C81 C82 C83 1.1(6) . . . . ?
C80 C81 C82 C83 176.3(4) . . . . ?
O29 C82 C83 C84 178.2(4) . . . . ?
C81 C82 C83 C84 -1.4(7) . . . . ?
O29 C82 C83 O30 0.5(6) . . . . ?
C81 C82 C83 O30 -179.2(4) . . . . ?
O30 C83 C84 C85 178.3(4) . . . . ?
C82 C83 C84 C85 0.7(7) . . . . ?
C83 C84 C85 C86 0.3(7) . . . . ?
C84 C85 C86 C81 -0.6(7) . . . . ?
C82 C81 C86 C85 -0.1(7) . . . . ?
C80 C81 C86 C85 -175.4(4) . . . . ?
C84 C83 O30 C87 2.8(6) . . . . ?
C82 C83 O30 C87 -179.6(4) . . . . ?
C83 O30 C87 C88 -176.6(4) . . . . ?
O30 C87 C88 C89 -2.8(6) . . . . ?
C87 C88 C89 C90 177.6(4) . . . . ?
C63 O22 C90 C89 163.5(3) . . . . ?
C88 C89 C90 O22 -9.0(6) . . . . ?
C96 C91 C92 O31 -179.8(4) . . . . ?
C97 C91 C92 O31 -2.4(7) . . . . ?
C96 C91 C92 C93 -0.9(6) . . . . ?
C97 C91 C92 C93 176.6(4) . . . . ?
O31 C92 C93 O42 0.0(6) . . . . ?
C91 C92 C93 O42 -179.0(4) . . . . ?
O31 C92 C93 C94 -179.9(4) . . . . ?
C91 C92 C93 C94 1.1(7) . . . . ?
O42 C93 C94 C95 179.4(4) . . . . ?
C92 C93 C94 C95 -0.7(7) . . . . ?
C93 C94 C95 C96 0.2(7) . . . . ?
C94 C95 C96 C91 0.0(7) . . . . ?
C92 C91 C96 C95 0.3(7) . . . . ?
C97 C91 C96 C95 -177.2(4) . . . . ?
C92 C91 C97 N13 -0.2(6) . . . . ?
C96 C91 C97 N13 177.2(4) . . . . ?
C91 C97 N13 O32 178.6(3) . . . . ?
C97 N13 O32 C98 170.5(4) . . . . ?
N13 O32 C98 C99 -93.1(4) . . . . ?
O32 C98 C99 O33 61.3(5) . . . . ?
C98 C99 O33 N14 70.8(4) . . . . ?
C99 O33 N14 C100 -158.7(3) . . . . ?
O33 N14 C100 C101 -171.0(4) . . . . ?
N14 C100 C101 C102 1.8(7) . . . . ?
N14 C100 C101 C106 177.0(4) . . . . ?
C106 C101 C102 O34 178.2(4) . . . . ?
C100 C101 C102 O34 -6.7(7) . . . . ?
C106 C101 C102 C103 -3.2(6) . . . . ?
C100 C101 C102 C103 172.0(4) . . . . ?
O34 C102 C103 O35 0.5(6) . . . . ?
C101 C102 C103 O35 -178.2(4) . . . . ?
O34 C102 C103 C104 179.5(4) . . . . ?
C101 C102 C103 C104 0.9(6) . . . . ?
O35 C103 C104 C105 -179.2(4) . . . . ?
C102 C103 C104 C105 1.8(6) . . . . ?
O35 C103 C104 C107 1.5(7) . . . . ?
C102 C103 C104 C107 -177.6(4) . . . . ?
C103 C104 C105 C106 -2.0(7) . . . . ?
C107 C104 C105 C106 177.3(4) . . . . ?
C104 C105 C106 C101 -0.4(7) . . . . ?
C102 C101 C106 C105 3.0(7) . . . . ?
C100 C101 C106 C105 -172.4(4) . . . . ?
C105 C104 C107 N15 -178.5(4) . . . . ?
C103 C104 C107 N15 0.8(7) . . . . ?
C104 C107 N15 O36 -179.2(4) . . . . ?
C107 N15 O36 C108 -178.5(3) . . . . ?
N15 O36 C108 C109 177.8(3) . . . . ?
O36 C108 C109 O37 81.2(4) . . . . ?
C108 C109 O37 N16 -59.8(4) . . . . ?
C109 O37 N16 C110 -174.0(3) . . . . ?
O37 N16 C110 C111 180.0(9) . . . . ?
O37 N16 C110 C120 -174.1(9) . . . . ?
N16 C110 C111 C112 12.5(14) . . . . ?
C120 C110 C111 C112 -13(7) . . . . ?
N16 C110 C111 C116 -167.4(8) . . . . ?
C120 C110 C111 C116 167(8) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C110 C111 C112 C113 -179.9(13) . . . . ?
C116 C111 C112 O38 175.3(18) . . . . ?
C110 C111 C112 O38 -4.6(17) . . . . ?
C111 C112 C113 O39 178.5(15) . . . . ?
O38 C112 C113 O39 2.8(16) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
O38 C112 C113 C114 -175.7(16) . . . . ?
O39 C113 C114 C115 -178.7(13) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C110 C111 C116 C115 179.8(14) . . . . ?
C114 C113 O39 C117 -134.4(10) . . . . ?
C112 C113 O39 C117 47.1(15) . . . . ?
C113 O39 C117 C118 157.0(11) . . . . ?
O39 C117 C118 C119 129.3(18) . . . . ?
C117 C118 C119 C129 179.5(17) . . . . ?
N16 C110 C120 C121 16.4(17) . . . . ?
C111 C110 C120 C121 174(8) . . . . ?
N16 C110 C120 C125 -168.6(9) . . . . ?
C111 C110 C120 C125 -11(7) . . . . ?
C125 C120 C121 O40 179(2) . . . . ?
C110 C120 C121 O40 -6(2) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
C110 C120 C121 C122 174.6(18) . . . . ?
O40 C121 C122 O41 4(2) . . . . ?
C120 C121 C122 O41 -176.3(16) . . . . ?
O40 C121 C122 C123 -179(2) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
O41 C122 C123 C124 175.8(18) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C121 C120 C125 C124 0.0 . . . . ?
C110 C120 C125 C124 -175.5(15) . . . . ?
C123 C122 O41 C126 -2.8(19) . . . . ?
C121 C122 O41 C126 173.2(10) . . . . ?
C122 O41 C126 C127 -178.2(12) . . . . ?
O41 C126 C127 C128 -7(3) . . . . ?
C126 C127 C128 C129 -174.6(15) . . . . ?
C118 C119 C129 O42 -126(2) . . . . ?
C118 C119 C129 C128 9(8) . . . . ?
C127 C128 C129 O42 -129(2) . . . . ?
C127 C128 C129 C119 -177(13) . . . . ?
C92 C93 O42 C129 169.9(4) . . . . ?
C94 C93 O42 C129 -10.3(6) . . . . ?
C119 C129 O42 C93 -164.5(10) . . . . ?
C128 C129 O42 C93 -175.2(11) . . . . ?
