#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:52:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202983.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_7202983
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Zhao, Xiao-Jun'
'Yu, Qian'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in
 engineering unusual crystalline architectures of low-dimensional
 metal--pamoate complexes under co-ligand intervention
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1011
_journal_paper_doi               10.1039/b707853f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C29 H30 N2 O8'
_chemical_formula_weight         534.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.433(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.320(2)
_cell_length_b                   23.887(3)
_cell_length_c                   14.326(2)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.14
_cell_volume                     5356.7(12)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28890
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.778975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         9433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0483
_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)+(0.0452P)²+1.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                5376
_reflns_number_total             9433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707853f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5356.6(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.62715(11) 0.20630(9) 0.26499(16) 0.0789(6) Uani 1 1 d . . .
H1 H 0.5759 0.2029 0.2379 0.118 Uiso 1 1 calc R . .
O2 O 0.59225(11) 0.29644(9) 0.25740(14) 0.0731(6) Uani 1 1 d . . .
O3 O 0.71018(10) 0.36988(7) 0.31914(13) 0.0620(5) Uani 1 1 d . . .
H3 H 0.6619 0.3574 0.2957 0.093 Uiso 1 1 calc R . .
O4 O 1.05286(10) 0.43194(8) 0.44488(12) 0.0554(4) Uani 1 1 d . . .
H4 H 1.1032 0.4409 0.4665 0.083 Uiso 1 1 calc R . .
O5 O 1.19558(11) 0.45127(8) 0.57611(14) 0.0696(5) Uani 1 1 d . . .
O6 O 1.19676(11) 0.45968(9) 0.73130(13) 0.0717(5) Uani 1 1 d . . .
H6 H 1.2485 0.4588 0.7394 0.108 Uiso 1 1 calc R . .
O7 O 0.59753(12) 0.21280(9) 0.49665(17) 0.0842(6) Uani 1 1 d . . .
H7 H 0.6477 0.2118 0.5291 0.126 Uiso 1 1 calc R . .
O8 O 0.62254(11) 0.30445(9) 0.50457(15) 0.0762(6) Uani 1 1 d . . .
O9 O 0.49769(11) 0.37226(7) 0.44118(14) 0.0646(5) Uani 1 1 d . . .
H9 H 0.5468 0.3618 0.4669 0.097 Uiso 1 1 calc R . .
O10 O 0.00743(11) 0.43690(8) 0.01694(13) 0.0676(5) Uani 1 1 d . . .
H10 H -0.0443 0.4394 0.0084 0.101 Uiso 1 1 calc R . .
O11 O 0.00792(12) 0.43907(8) 0.17259(14) 0.0688(5) Uani 1 1 d . . .
O12 O 0.15048(11) 0.42108(8) 0.30536(12) 0.0631(5) Uani 1 1 d . . .
H12 H 0.0995 0.4280 0.2824 0.095 Uiso 1 1 calc R . .
O13 O 0.47049(12) 0.18642(9) 0.17934(15) 0.0774(6) Uani 1 1 d . . .
O14 O 0.63601(13) 0.54779(10) 0.21772(15) 0.0840(6) Uani 1 1 d . . .
O15 O 0.15645(12) 0.56576(8) 1.02541(15) 0.0712(5) Uani 1 1 d . . .
O16 O 0.24691(12) 0.69832(9) 0.91668(15) 0.0779(6) Uani 1 1 d . . .
N1 N 0.34030(13) 0.22411(9) 0.11218(14) 0.0526(5) Uani 1 1 d . . .
N2 N 0.55426(15) 0.53214(10) 0.31981(19) 0.0691(7) Uani 1 1 d . . .
N3 N 0.27672(17) 0.56879(10) 0.97737(18) 0.0679(6) Uani 1 1 d . . .
N4 N 0.11812(13) 0.73823(9) 0.85243(14) 0.0515(5) Uani 1 1 d . . .
C1 C 0.64578(17) 0.25941(12) 0.28092(19) 0.0569(7) Uani 1 1 d . . .
C2 C 0.73713(14) 0.27079(10) 0.32883(17) 0.0472(6) Uani 1 1 d . . .
C3 C 0.79367(15) 0.22767(11) 0.35638(17) 0.0502(6) Uani 1 1 d . . .
H3A H 0.7737 0.1910 0.3481 0.060 Uiso 1 1 calc R . .
C4 C 0.88106(14) 0.23749(10) 0.39690(16) 0.0452(6) Uani 1 1 d . . .
C5 C 0.93994(16) 0.19286(11) 0.42397(18) 0.0544(6) Uani 1 1 d . . .
H5 H 0.9198 0.1562 0.4178 0.065 Uiso 1 1 calc R . .
C6 C 1.02482(16) 0.20214(12) 0.45856(19) 0.0612(7) Uani 1 1 d . . .
H6A H 1.0627 0.1724 0.4775 0.073 Uiso 1 1 calc R . .
C7 C 1.05467(16) 0.25727(12) 0.46529(19) 0.0583(7) Uani 1 1 d . . .
H7A H 1.1132 0.2638 0.4875 0.070 Uiso 1 1 calc R . .
C8 C 1.00072(14) 0.30165(11) 0.44032(17) 0.0501(6) Uani 1 1 d . . .
H8 H 1.0229 0.3377 0.4449 0.060 Uiso 1 1 calc R . .
C9 C 0.91105(14) 0.29368(10) 0.40735(15) 0.0417(5) Uani 1 1 d . . .
C10 C 0.85217(14) 0.33915(10) 0.38264(15) 0.0430(6) Uani 1 1 d . . .
C11 C 0.76686(14) 0.32665(10) 0.34381(16) 0.0459(6) Uani 1 1 d . . .
C12 C 0.88216(14) 0.39981(10) 0.39350(17) 0.0479(6) Uani 1 1 d . . .
H12A H 0.9190 0.4058 0.3518 0.057 Uiso 1 1 calc R . .
H12B H 0.8326 0.4238 0.3699 0.057 Uiso 1 1 calc R . .
C13 C 0.92986(14) 0.41838(9) 0.49574(17) 0.0435(6) Uani 1 1 d . . .
C14 C 1.01503(15) 0.43215(9) 0.51788(17) 0.0451(6) Uani 1 1 d . . .
C15 C 1.06384(15) 0.44442(9) 0.61539(17) 0.0472(6) Uani 1 1 d . . .
C16 C 1.15675(16) 0.45224(10) 0.6378(2) 0.0537(7) Uani 1 1 d . . .
C17 C 1.02373(16) 0.44575(10) 0.68721(18) 0.0499(6) Uani 1 1 d . . .
H17 H 1.0554 0.4537 0.7507 0.060 Uiso 1 1 calc R . .
C18 C 0.93597(16) 0.43542(9) 0.66736(18) 0.0476(6) Uani 1 1 d . . .
C19 C 0.89443(18) 0.43678(11) 0.74215(19) 0.0593(7) Uani 1 1 d . . .
H19 H 0.9258 0.4451 0.8056 0.071 Uiso 1 1 calc R . .
C20 C 0.81016(19) 0.42612(12) 0.7222(2) 0.0694(8) Uani 1 1 d . . .
H20 H 0.7837 0.4271 0.7718 0.083 Uiso 1 1 calc R . .
C21 C 0.76265(18) 0.41358(12) 0.6270(2) 0.0688(8) Uani 1 1 d . . .
H21 H 0.7044 0.4068 0.6138 0.083 Uiso 1 1 calc R . .
C22 C 0.79953(16) 0.41102(10) 0.55291(19) 0.0549(7) Uani 1 1 d . . .
H22 H 0.7665 0.4022 0.4903 0.066 Uiso 1 1 calc R . .
C23 C 0.88830(15) 0.42173(9) 0.57081(18) 0.0452(6) Uani 1 1 d . . .
C24 C 0.57330(17) 0.26453(13) 0.48106(19) 0.0597(7) Uani 1 1 d . . .
C25 C 0.48144(15) 0.27224(11) 0.43281(17) 0.0494(6) Uani 1 1 d . . .
C26 C 0.42920(15) 0.22665(11) 0.40396(17) 0.0512(6) Uani 1 1 d . . .
H26 H 0.4529 0.1909 0.4121 0.061 Uiso 1 1 calc R . .
C27 C 0.34089(14) 0.23276(10) 0.36246(16) 0.0455(6) Uani 1 1 d . . .
C28 C 0.28749(16) 0.18549(11) 0.33493(17) 0.0556(7) Uani 1 1 d . . .
H28 H 0.3116 0.1499 0.3407 0.067 Uiso 1 1 calc R . .
C29 C 0.20180(17) 0.19121(12) 0.30036(19) 0.0620(7) Uani 1 1 d . . .
H29 H 0.1671 0.1599 0.2818 0.074 Uiso 1 1 calc R . .
C30 C 0.16608(17) 0.24460(13) 0.29293(19) 0.0623(7) Uani 1 1 d . . .
H30 H 0.1070 0.2485 0.2709 0.075 Uiso 1 1 calc R . .
C31 C 0.21543(15) 0.29116(11) 0.31712(17) 0.0534(6) Uani 1 1 d . . .
H31 H 0.1895 0.3262 0.3111 0.064 Uiso 1 1 calc R . .
C32 C 0.30515(14) 0.28744(10) 0.35106(16) 0.0444(6) Uani 1 1 d . . .
C33 C 0.35920(14) 0.33542(10) 0.37538(16) 0.0458(6) Uani 1 1 d . . .
C34 C 0.44553(15) 0.32672(11) 0.41602(17) 0.0491(6) Uani 1 1 d . . .
C35 C 0.32340(15) 0.39449(10) 0.36142(17) 0.0529(6) Uani 1 1 d . . .
H35A H 0.3703 0.4206 0.3847 0.064 Uiso 1 1 calc R . .
H35B H 0.2851 0.3991 0.4018 0.064 Uiso 1 1 calc R . .
C36 C 0.27542(15) 0.41012(10) 0.25751(17) 0.0476(6) Uani 1 1 d . . .
C37 C 0.31765(15) 0.41351(9) 0.18327(18) 0.0477(6) Uani 1 1 d . . .
C38 C 0.40697(16) 0.40631(11) 0.2027(2) 0.0589(7) Uani 1 1 d . . .
H38 H 0.4398 0.3990 0.2660 0.071 Uiso 1 1 calc R . .
C39 C 0.44567(18) 0.40987(12) 0.1301(2) 0.0702(8) Uani 1 1 d . . .
H39 H 0.5044 0.4049 0.1445 0.084 Uiso 1 1 calc R . .
C40 C 0.3978(2) 0.42096(13) 0.0339(2) 0.0748(9) Uani 1 1 d . . .
H40 H 0.4250 0.4235 -0.0149 0.090 Uiso 1 1 calc R . .
C41 C 0.31263(19) 0.42796(11) 0.0123(2) 0.0628(7) Uani 1 1 d . . .
H41 H 0.2813 0.4351 -0.0516 0.075 Uiso 1 1 calc R . .
C42 C 0.27017(17) 0.42465(10) 0.08557(18) 0.0516(6) Uani 1 1 d . . .
C43 C 0.18153(16) 0.43120(10) 0.06380(18) 0.0521(6) Uani 1 1 d . . .
H43 H 0.1499 0.4365 -0.0006 0.063 Uiso 1 1 calc R . .
C44 C 0.14009(16) 0.42999(10) 0.13459(18) 0.0493(6) Uani 1 1 d . . .
C45 C 0.04630(17) 0.43605(10) 0.1106(2) 0.0539(6) Uani 1 1 d . . .
C46 C 0.18920(16) 0.42133(10) 0.23343(18) 0.0498(6) Uani 1 1 d . . .
C47 C 0.28914(17) 0.27418(12) 0.0882(2) 0.0656(8) Uani 1 1 d . . .
H47A H 0.3253 0.3065 0.1047 0.098 Uiso 1 1 calc R . .
H47B H 0.2476 0.2748 0.1241 0.098 Uiso 1 1 calc R . .
H47C H 0.2604 0.2746 0.0197 0.098 Uiso 1 1 calc R . .
C48 C 0.29812(17) 0.17040(11) 0.09215(19) 0.0658(8) Uani 1 1 d . . .
H48A H 0.3402 0.1414 0.0994 0.099 Uiso 1 1 calc R . .
H48B H 0.2611 0.1701 0.0268 0.099 Uiso 1 1 calc R . .
H48C H 0.2651 0.1641 0.1370 0.099 Uiso 1 1 calc R . .
C49 C 0.42287(18) 0.22724(13) 0.1545(2) 0.0624(7) Uani 1 1 d . . .
H49 H 0.4472 0.2627 0.1665 0.075 Uiso 1 1 calc R . .
C50 C 0.4788(3) 0.54744(18) 0.3482(3) 0.1291(16) Uani 1 1 d . . .
H50A H 0.4511 0.5786 0.3096 0.194 Uiso 1 1 calc R . .
H50B H 0.4950 0.5577 0.4158 0.194 Uiso 1 1 calc R . .
H50C H 0.4403 0.5162 0.3380 0.194 Uiso 1 1 calc R . .
C51 C 0.6079(2) 0.48929(19) 0.3732(3) 0.1318(17) Uani 1 1 d . . .
H51A H 0.5736 0.4615 0.3927 0.198 Uiso 1 1 d R . .
H51B H 0.6473 0.5052 0.4299 0.198 Uiso 1 1 d R . .
H51C H 0.6392 0.4723 0.3330 0.198 Uiso 1 1 d R . .
C52 C 0.5727(2) 0.55800(14) 0.2467(2) 0.0805(9) Uani 1 1 d . . .
H52 H 0.5356 0.5859 0.2146 0.097 Uiso 1 1 calc R . .
C53 C 0.3156(3) 0.56979(15) 0.8980(3) 0.1051(12) Uani 1 1 d . . .
H53A H 0.2723 0.5646 0.8374 0.158 Uiso 1 1 calc R . .
H53B H 0.3570 0.5402 0.9067 0.158 Uiso 1 1 calc R . .
H53C H 0.3433 0.6052 0.8974 0.158 Uiso 1 1 calc R . .
C54 C 0.3310(2) 0.57643(15) 1.0752(2) 0.0931(10) Uani 1 1 d . . .
H54A H 0.3488 0.6148 1.0845 0.140 Uiso 1 1 d R . .
H54B H 0.3804 0.5528 1.0855 0.140 Uiso 1 1 d R . .
H54C H 0.3001 0.5667 1.1208 0.140 Uiso 1 1 d R . .
C55 C 0.1944(2) 0.56431(11) 0.9617(2) 0.0687(8) Uani 1 1 d . . .
H55 H 0.1614 0.5597 0.8977 0.082 Uiso 1 1 calc R . .
C56 C 0.07410(17) 0.68483(11) 0.8336(2) 0.0648(7) Uani 1 1 d . . .
H56A H 0.1153 0.6551 0.8435 0.097 Uiso 1 1 calc R . .
H56B H 0.0384 0.6839 0.7676 0.097 Uiso 1 1 calc R . .
H56C H 0.0395 0.6801 0.8771 0.097 Uiso 1 1 calc R . .
C57 C 0.06835(17) 0.78881(11) 0.8284(2) 0.0661(8) Uani 1 1 d . . .
H57A H 0.1056 0.8207 0.8433 0.099 Uiso 1 1 calc R . .
H57B H 0.0279 0.7906 0.8656 0.099 Uiso 1 1 calc R . .
H57C H 0.0385 0.7888 0.7602 0.099 Uiso 1 1 calc R . .
C58 C 0.20084(17) 0.73985(12) 0.89316(19) 0.0607(7) Uani 1 1 d . . .
H58 H 0.2266 0.7749 0.9052 0.073 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
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C11 O3 H3 109.5 . . ?
C14 O4 H4 109.5 . . ?
C16 O6 H6 109.5 . . ?
C24 O7 H7 109.5 . . ?
C34 O9 H9 109.5 . . ?
C45 O10 H10 109.5 . . ?
C46 O12 H12 109.5 . . ?
C49 N1 C47 120.8(2) . . ?
C49 N1 C48 120.7(2) . . ?
C47 N1 C48 118.5(2) . . ?
C52 N2 C51 121.2(3) . . ?
C52 N2 C50 120.5(3) . . ?
C51 N2 C50 118.3(3) . . ?
C55 N3 C54 119.8(3) . . ?
C55 N3 C53 121.7(3) . . ?
C54 N3 C53 118.3(3) . . ?
C58 N4 C57 121.4(2) . . ?
C58 N4 C56 120.1(2) . . ?
C57 N4 C56 118.4(2) . . ?
O2 C1 O1 122.7(2) . . ?
O2 C1 C2 122.9(3) . . ?
O1 C1 C2 114.4(2) . . ?
C3 C2 C11 119.5(2) . . ?
C3 C2 C1 120.4(2) . . ?
C11 C2 C1 120.1(2) . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 C9 118.8(2) . . ?
C5 C4 C9 119.7(2) . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C10 122.7(2) . . ?
C4 C9 C10 120.3(2) . . ?
C11 C10 C9 117.9(2) . . ?
C11 C10 C12 120.4(2) . . ?
C9 C10 C12 121.6(2) . . ?
O3 C11 C10 118.3(2) . . ?
O3 C11 C2 119.7(2) . . ?
C10 C11 C2 122.0(2) . . ?
C13 C12 C10 116.04(19) . . ?
C13 C12 H12A 108.3 . . ?
C10 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C10 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C23 118.5(2) . . ?
C14 C13 C12 120.1(2) . . ?
C23 C13 C12 121.4(2) . . ?
O4 C14 C13 118.2(2) . . ?
O4 C14 C15 120.3(2) . . ?
C13 C14 C15 121.5(2) . . ?
C17 C15 C14 119.2(2) . . ?
C17 C15 C16 121.1(2) . . ?
C14 C15 C16 119.7(2) . . ?
O5 C16 O6 121.6(2) . . ?
O5 C16 C15 123.5(2) . . ?
O6 C16 C15 114.9(2) . . ?
C15 C17 C18 121.5(2) . . ?
C15 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C23 119.0(2) . . ?
C17 C18 C19 121.4(2) . . ?
C23 C18 C19 119.5(2) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 117.8(2) . . ?
C18 C23 C13 120.1(2) . . ?
C22 C23 C13 122.1(2) . . ?
O8 C24 O7 123.2(2) . . ?
O8 C24 C25 122.0(3) . . ?
O7 C24 C25 114.8(2) . . ?
C26 C25 C34 119.0(2) . . ?
C26 C25 C24 120.3(2) . . ?
C34 C25 C24 120.7(2) . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 C32 118.9(2) . . ?
C28 C27 C32 120.1(2) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 116.8(2) . . ?
C31 C32 C33 122.9(2) . . ?
C27 C32 C33 120.3(2) . . ?
C34 C33 C32 117.9(2) . . ?
C34 C33 C35 120.3(2) . . ?
C32 C33 C35 121.7(2) . . ?
O9 C34 C33 118.5(2) . . ?
O9 C34 C25 119.3(2) . . ?
C33 C34 C25 122.2(2) . . ?
C33 C35 C36 115.46(19) . . ?
C33 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
C33 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C46 C36 C37 118.6(2) . . ?
C46 C36 C35 120.0(2) . . ?
C37 C36 C35 121.4(2) . . ?
C38 C37 C42 117.4(2) . . ?
C38 C37 C36 122.4(2) . . ?
C42 C37 C36 120.2(2) . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 121.4(2) . . ?
C43 C42 C37 118.8(2) . . ?
C41 C42 C37 119.8(2) . . ?
C44 C43 C42 121.9(2) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C46 118.7(2) . . ?
C43 C44 C45 121.4(2) . . ?
C46 C44 C45 119.9(2) . . ?
O11 C45 O10 122.8(2) . . ?
O11 C45 C44 123.0(3) . . ?
O10 C45 C44 114.2(2) . . ?
O12 C46 C36 118.2(2) . . ?
O12 C46 C44 120.2(2) . . ?
C36 C46 C44 121.5(2) . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C48 H48A 109.5 . . ?
N1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O13 C49 N1 124.6(3) . . ?
O13 C49 H49 117.7 . . ?
N1 C49 H49 117.7 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O14 C52 N2 124.8(3) . . ?
O14 C52 H52 117.6 . . ?
N2 C52 H52 117.6 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O15 C55 N3 125.2(3) . . ?
O15 C55 H55 117.4 . . ?
N3 C55 H55 117.4 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O16 C58 N4 124.7(3) . . ?
O16 C58 H58 117.6 . . ?
N4 C58 H58 117.6 . . ?
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
O1 C1 1.309(3) . ?
O1 H1 0.8200 . ?
O2 C1 1.222(3) . ?
O3 C11 1.365(3) . ?
O3 H3 0.8200 . ?
O4 C14 1.357(3) . ?
O4 H4 0.8200 . ?
O5 C16 1.224(3) . ?
O6 C16 1.326(3) . ?
O6 H6 0.8200 . ?
O7 C24 1.297(3) . ?
O7 H7 0.8200 . ?
O8 C24 1.231(3) . ?
O9 C34 1.365(3) . ?
O9 H9 0.8200 . ?
O10 C45 1.312(3) . ?
O10 H10 0.8200 . ?
O11 C45 1.226(3) . ?
O12 C46 1.353(3) . ?
O12 H12 0.8200 . ?
O13 C49 1.235(3) . ?
O14 C52 1.242(4) . ?
O15 C55 1.239(3) . ?
O16 C58 1.233(3) . ?
N1 C49 1.314(3) . ?
N1 C47 1.444(3) . ?
N1 C48 1.446(3) . ?
N2 C52 1.322(4) . ?
N2 C51 1.422(4) . ?
N2 C50 1.449(4) . ?
N3 C55 1.303(4) . ?
N3 C54 1.443(4) . ?
N3 C53 1.451(4) . ?
N4 C58 1.311(3) . ?
N4 C57 1.442(3) . ?
N4 C56 1.451(3) . ?
C1 C2 1.479(3) . ?
C2 C3 1.365(3) . ?
C2 C11 1.415(3) . ?
C3 C4 1.399(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.414(3) . ?
C4 C9 1.422(3) . ?
C5 C6 1.351(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.360(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.418(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.427(3) . ?
C10 C11 1.378(3) . ?
C10 C12 1.523(3) . ?
C12 C13 1.518(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.375(3) . ?
C13 C23 1.427(3) . ?
C14 C15 1.429(3) . ?
C15 C17 1.367(3) . ?
C15 C16 1.470(3) . ?
C17 C18 1.401(3) . ?
C17 H17 0.9300 . ?
C18 C23 1.420(3) . ?
C18 C19 1.421(3) . ?
C19 C20 1.347(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.421(3) . ?
C22 H22 0.9300 . ?
C24 C25 1.474(3) . ?
C25 C26 1.373(3) . ?
C25 C34 1.419(3) . ?
C26 C27 1.402(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(3) . ?
C27 C32 1.421(3) . ?
C28 C29 1.352(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.409(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.428(3) . ?
C33 C34 1.380(3) . ?
C33 C35 1.518(3) . ?
C35 C36 1.520(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C46 1.377(3) . ?
C36 C37 1.424(3) . ?
C37 C38 1.415(3) . ?
C37 C42 1.420(3) . ?
C38 C39 1.363(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.346(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.414(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.400(3) . ?
C43 C44 1.369(3) . ?
C43 H43 0.9300 . ?
C44 C46 1.431(3) . ?
C44 C45 1.478(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
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
O2 C1 C2 C3 177.9(2) . . . . ?
O1 C1 C2 C3 -2.7(4) . . . . ?
O2 C1 C2 C11 -4.0(4) . . . . ?
O1 C1 C2 C11 175.4(2) . . . . ?
C11 C2 C3 C4 -1.7(4) . . . . ?
C1 C2 C3 C4 176.4(2) . . . . ?
C2 C3 C4 C5 -178.9(2) . . . . ?
C2 C3 C4 C9 -1.3(3) . . . . ?
C3 C4 C5 C6 176.6(2) . . . . ?
C9 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C4 -3.2(3) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
C3 C4 C9 C8 -174.4(2) . . . . ?
C5 C4 C9 C8 3.3(3) . . . . ?
C3 C4 C9 C10 4.0(3) . . . . ?
C5 C4 C9 C10 -178.4(2) . . . . ?
C8 C9 C10 C11 174.8(2) . . . . ?
C4 C9 C10 C11 -3.5(3) . . . . ?
C8 C9 C10 C12 -2.1(3) . . . . ?
C4 C9 C10 C12 179.7(2) . . . . ?
C9 C10 C11 O3 -179.42(19) . . . . ?
C12 C10 C11 O3 -2.5(3) . . . . ?
C9 C10 C11 C2 0.4(3) . . . . ?
C12 C10 C11 C2 177.3(2) . . . . ?
C3 C2 C11 O3 -178.0(2) . . . . ?
C1 C2 C11 O3 3.9(3) . . . . ?
C3 C2 C11 C10 2.2(4) . . . . ?
C1 C2 C11 C10 -175.9(2) . . . . ?
C11 C10 C12 C13 122.4(2) . . . . ?
C9 C10 C12 C13 -60.8(3) . . . . ?
C10 C12 C13 C14 113.1(2) . . . . ?
C10 C12 C13 C23 -66.5(3) . . . . ?
C23 C13 C14 O4 -176.31(19) . . . . ?
C12 C13 C14 O4 4.0(3) . . . . ?
C23 C13 C14 C15 6.0(3) . . . . ?
C12 C13 C14 C15 -173.7(2) . . . . ?
O4 C14 C15 C17 178.4(2) . . . . ?
C13 C14 C15 C17 -4.0(3) . . . . ?
O4 C14 C15 C16 -5.1(3) . . . . ?
C13 C14 C15 C16 172.6(2) . . . . ?
C17 C15 C16 O5 179.8(2) . . . . ?
C14 C15 C16 O5 3.3(4) . . . . ?
C17 C15 C16 O6 0.9(3) . . . . ?
C14 C15 C16 O6 -175.6(2) . . . . ?
C14 C15 C17 C18 -0.1(3) . . . . ?
C16 C15 C17 C18 -176.6(2) . . . . ?
C15 C17 C18 C23 1.8(3) . . . . ?
C15 C17 C18 C19 179.9(2) . . . . ?
C17 C18 C19 C20 -179.2(2) . . . . ?
C23 C18 C19 C20 -1.1(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C17 C18 C23 C22 179.5(2) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C17 C18 C23 C13 0.3(3) . . . . ?
C19 C18 C23 C13 -177.9(2) . . . . ?
C21 C22 C23 C18 -0.5(3) . . . . ?
C21 C22 C23 C13 178.7(2) . . . . ?
C14 C13 C23 C18 -4.1(3) . . . . ?
C12 C13 C23 C18 175.5(2) . . . . ?
C14 C13 C23 C22 176.7(2) . . . . ?
C12 C13 C23 C22 -3.6(3) . . . . ?
O8 C24 C25 C26 177.2(2) . . . . ?
O7 C24 C25 C26 -2.9(4) . . . . ?
O8 C24 C25 C34 -3.2(4) . . . . ?
O7 C24 C25 C34 176.7(2) . . . . ?
C34 C25 C26 C27 -2.9(4) . . . . ?
C24 C25 C26 C27 176.7(2) . . . . ?
C25 C26 C27 C28 -178.7(2) . . . . ?
C25 C26 C27 C32 -0.6(3) . . . . ?
C26 C27 C28 C29 176.0(2) . . . . ?
C32 C27 C28 C29 -2.1(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C31 1.8(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C27 -2.5(3) . . . . ?
C30 C31 C32 C33 178.8(2) . . . . ?
C26 C27 C32 C31 -174.5(2) . . . . ?
C28 C27 C32 C31 3.6(3) . . . . ?
C26 C27 C32 C33 4.2(3) . . . . ?
C28 C27 C32 C33 -177.7(2) . . . . ?
C31 C32 C33 C34 174.4(2) . . . . ?
C27 C32 C33 C34 -4.3(3) . . . . ?
C31 C32 C33 C35 -3.1(3) . . . . ?
C27 C32 C33 C35 178.2(2) . . . . ?
C32 C33 C34 O9 -178.9(2) . . . . ?
C35 C33 C34 O9 -1.4(3) . . . . ?
C32 C33 C34 C25 0.8(3) . . . . ?
C35 C33 C34 C25 178.3(2) . . . . ?
C26 C25 C34 O9 -177.5(2) . . . . ?
C24 C25 C34 O9 2.9(4) . . . . ?
C26 C25 C34 C33 2.8(4) . . . . ?
C24 C25 C34 C33 -176.8(2) . . . . ?
C34 C33 C35 C36 122.2(2) . . . . ?
C32 C33 C35 C36 -60.4(3) . . . . ?
C33 C35 C36 C46 114.7(2) . . . . ?
C33 C35 C36 C37 -65.3(3) . . . . ?
C46 C36 C37 C38 175.8(2) . . . . ?
C35 C36 C37 C38 -4.3(3) . . . . ?
C46 C36 C37 C42 -4.0(3) . . . . ?
C35 C36 C37 C42 175.9(2) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
C36 C37 C38 C39 -179.9(2) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -179.2(3) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C38 C37 C42 C43 179.1(2) . . . . ?
C36 C37 C42 C43 -1.1(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
C36 C37 C42 C41 180.0(2) . . . . ?
C41 C42 C43 C44 -177.7(2) . . . . ?
C37 C42 C43 C44 3.4(3) . . . . ?
C42 C43 C44 C46 -0.5(3) . . . . ?
C42 C43 C44 C45 -179.0(2) . . . . ?
C43 C44 C45 O11 -174.7(2) . . . . ?
C46 C44 C45 O11 6.8(4) . . . . ?
C43 C44 C45 O10 6.4(3) . . . . ?
C46 C44 C45 O10 -172.1(2) . . . . ?
C37 C36 C46 O12 -176.4(2) . . . . ?
C35 C36 C46 O12 3.7(3) . . . . ?
C37 C36 C46 C44 7.1(3) . . . . ?
C35 C36 C46 C44 -172.9(2) . . . . ?
C43 C44 C46 O12 178.6(2) . . . . ?
C45 C44 C46 O12 -2.9(3) . . . . ?
C43 C44 C46 C36 -4.9(3) . . . . ?
C45 C44 C46 C36 173.6(2) . . . . ?
C47 N1 C49 O13 178.2(3) . . . . ?
C48 N1 C49 O13 0.7(4) . . . . ?
C51 N2 C52 O14 0.4(5) . . . . ?
C50 N2 C52 O14 179.7(3) . . . . ?
C54 N3 C55 O15 -0.4(4) . . . . ?
C53 N3 C55 O15 -176.5(3) . . . . ?
C57 N4 C58 O16 179.0(3) . . . . ?
C56 N4 C58 O16 1.1(4) . . . . ?
