#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:08:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179653 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/06/4510679.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_4510679
loop_
_publ_author_name
'He, Haiyan'
'Ma, Huiqing'
'Sun, Di'
'Zhang, Liangliang'
'Wang, Rongming'
'Sun, Daofeng'
_publ_section_title
;
 Porous Lanthanide--Organic Frameworks: Control over Interpenetration, Gas
 Adsorption, and Catalyst Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3154
_journal_paper_doi               10.1021/cg400531j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C54 H42 N2 O28 Tm4'
_chemical_formula_weight         1842.62
_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                98.035(2)
_cell_angle_beta                 96.535(2)
_cell_angle_gamma                106.185(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8639(15)
_cell_length_b                   18.667(3)
_cell_length_c                   19.840(3)
_cell_measurement_temperature    273(2)
_cell_volume                     3776.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    4.724
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                7473
_reflns_number_total             13157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400531j_si_002.cif
_cod_data_source_block           p7
_cod_original_cell_volume        3776.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510679
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
C49 C 0.940(3) 0.1247(17) 0.0715(18) 0.173(12) Uiso 1 1 d .
H49 H 1.0030 0.1112 0.0985 0.208 Uiso 1 1 calc R
C1 C 0.5515(11) -0.0034(7) 0.2491(6) 0.036(3) Uani 1 1 d .
C53 C 1.021(3) 0.386(2) -0.0480(19) 0.287(19) Uiso 1 1 d .
H53A H 0.9286 0.3737 -0.0616 0.431 Uiso 1 1 calc R
H53B H 1.0521 0.3491 -0.0736 0.431 Uiso 1 1 calc R
H53C H 1.0626 0.4354 -0.0571 0.431 Uiso 1 1 calc R
C2 C 0.4122(10) -0.0001(6) 0.2438(6) 0.031(3) Uani 1 1 d .
N2 N 0.967(3) 0.1221(17) 0.0016(17) 0.226(12) Uiso 1 1 d .
C52 C 0.9565(19) 0.3810(11) 0.0666(11) 0.098(6) Uiso 1 1 d .
H52 H 0.8762 0.3789 0.0429 0.118 Uiso 1 1 calc R
C3 C 0.3796(11) 0.0576(7) 0.2196(6) 0.043(3) Uani 1 1 d .
H3 H 0.4438 0.0956 0.2070 0.051 Uiso 1 1 calc R
C4 C 0.2563(10) 0.0615(6) 0.2132(6) 0.034(3) Uani 1 1 d .
H4 H 0.2361 0.1013 0.1957 0.040 Uiso 1 1 calc R
C5 C 0.1592(9) 0.0051(6) 0.2332(5) 0.024(3) Uani 1 1 d .
C54 C 1.179(2) 0.3895(15) 0.0601(13) 0.178(11) Uiso 1 1 d .
H54A H 1.2184 0.3611 0.0297 0.268 Uiso 1 1 calc R
H54B H 1.1719 0.3687 0.1016 0.268 Uiso 1 1 calc R
H54C H 1.2324 0.4415 0.0714 0.268 Uiso 1 1 calc R
C6 C 0.0237(11) 0.0097(8) 0.2294(6) 0.040(3) Uani 1 1 d .
C7 C 0.1938(10) -0.0535(7) 0.2576(7) 0.041(3) Uani 1 1 d .
H7 H 0.1314 -0.0912 0.2718 0.049 Uiso 1 1 calc R
C8 C 0.3151(11) -0.0570(7) 0.2611(7) 0.052(4) Uani 1 1 d .
H8 H 0.3350 -0.0983 0.2755 0.062 Uiso 1 1 calc R
C9 C 0.8639(11) 0.0782(7) 0.3653(6) 0.032(3) Uani 1 1 d .
C10 C 0.9090(10) 0.1112(6) 0.4405(6) 0.033(3) Uani 1 1 d .
C11 C 0.9520(12) 0.1889(7) 0.4611(6) 0.044(3) Uani 1 1 d .
H11 H 0.9469 0.2202 0.4289 0.053 Uiso 1 1 calc R
C12 C 1.0025(11) 0.2204(6) 0.5292(6) 0.038(3) Uani 1 1 d .
H12 H 1.0278 0.2727 0.5436 0.046 Uiso 1 1 calc R
C13 C 1.0151(10) 0.1729(6) 0.5759(5) 0.027(3) Uani 1 1 d .
C14 C 1.0863(10) 0.2062(6) 0.6494(6) 0.029(3) Uani 1 1 d .
C15 C 0.9620(11) 0.0952(6) 0.5558(6) 0.035(3) Uani 1 1 d .
H15 H 0.9599 0.0635 0.5882 0.042 Uiso 1 1 calc R
C16 C 0.9142(12) 0.0664(6) 0.4903(6) 0.045(4) Uani 1 1 d .
H16 H 0.8828 0.0139 0.4770 0.054 Uiso 1 1 calc R
C17 C 0.6618(11) 0.2160(7) 0.1346(6) 0.034(3) Uani 1 1 d .
C18 C 0.5642(11) 0.1790(6) 0.0710(6) 0.033(3) Uani 1 1 d .
C19 C 0.5321(15) 0.2197(7) 0.0222(8) 0.080(6) Uani 1 1 d .
H19 H 0.5667 0.2723 0.0316 0.095 Uiso 1 1 calc R
C20 C 0.4508(13) 0.1860(8) -0.0402(7) 0.066(5) Uani 1 1 d .
H20 H 0.4378 0.2147 -0.0735 0.079 Uiso 1 1 calc R
C21 C 0.3910(11) 0.1107(6) -0.0512(6) 0.035(3) Uani 1 1 d .
C22 C 0.3106(12) 0.0704(9) -0.1162(7) 0.048(4) Uani 1 1 d .
C23 C 0.4192(12) 0.0683(7) -0.0025(6) 0.046(3) Uani 1 1 d .
H23 H 0.3800 0.0161 -0.0109 0.055 Uiso 1 1 calc R
C24 C 0.5045(11) 0.1025(6) 0.0580(6) 0.037(3) Uani 1 1 d .
H24 H 0.5214 0.0732 0.0902 0.044 Uiso 1 1 calc R
C25 C 1.0143(10) 0.2910(6) 0.2416(6) 0.030(3) Uani 1 1 d .
C26 C 1.1570(10) 0.3277(6) 0.2470(6) 0.031(3) Uani 1 1 d .
C27 C 1.2135(10) 0.4024(6) 0.2780(6) 0.031(3) Uani 1 1 d .
H27 H 1.1638 0.4306 0.2974 0.038 Uiso 1 1 calc R
C28 C 1.3444(10) 0.4348(6) 0.2800(7) 0.039(3) Uani 1 1 d .
H28 H 1.3829 0.4851 0.3013 0.047 Uiso 1 1 calc R
C29 C 1.4202(9) 0.3944(7) 0.2509(6) 0.034(3) Uani 1 1 d .
C30 C 1.5661(11) 0.4371(8) 0.2560(6) 0.039(3) Uani 1 1 d .
C31 C 1.3649(10) 0.3196(6) 0.2218(7) 0.037(3) Uani 1 1 d .
H31 H 1.4158 0.2913 0.2041 0.045 Uiso 1 1 calc R
C32 C 1.2355(10) 0.2869(6) 0.2189(7) 0.041(3) Uani 1 1 d .
H32 H 1.1982 0.2364 0.1978 0.049 Uiso 1 1 calc R
C33 C 1.0193(10) 0.5836(8) 0.2170(6) 0.036(3) Uani 1 1 d .
C34 C 1.1568(10) 0.6151(6) 0.2065(6) 0.031(3) Uani 1 1 d .
C35 C 1.2123(10) 0.6946(7) 0.2120(7) 0.045(3) Uani 1 1 d .
H35 H 1.1602 0.7264 0.2163 0.054 Uiso 1 1 calc R
C36 C 1.3440(10) 0.7249(7) 0.2111(6) 0.041(3) Uani 1 1 d .
H36 H 1.3786 0.7763 0.2105 0.049 Uiso 1 1 calc R
C37 C 1.4231(10) 0.6792(6) 0.2110(6) 0.030(3) Uani 1 1 d .
C38 C 1.5681(10) 0.7126(6) 0.2222(5) 0.021(2) Uani 1 1 d .
C39 C 1.3701(10) 0.6017(6) 0.2040(6) 0.036(3) Uani 1 1 d .
H39 H 1.4230 0.5702 0.2010 0.044 Uiso 1 1 calc R
C40 C 1.2358(11) 0.5706(7) 0.2015(6) 0.038(3) Uani 1 1 d .
H40 H 1.2004 0.5183 0.1963 0.046 Uiso 1 1 calc R
C41 C 0.6844(10) 0.4910(7) 0.1145(6) 0.027(3) Uani 1 1 d .
C42 C 0.5899(10) 0.4952(7) 0.0544(6) 0.031(3) Uani 1 1 d .
C43 C 0.5409(10) 0.5576(6) 0.0560(6) 0.032(3) Uani 1 1 d .
H43 H 0.5678 0.5965 0.0942 0.039 Uiso 1 1 calc R
C44 C 0.5460(11) 0.4383(7) -0.0018(6) 0.041(3) Uani 1 1 d .
H44 H 0.5756 0.3960 -0.0034 0.049 Uiso 1 1 calc R
C45 C 0.8899(10) 0.5037(7) 0.3613(6) 0.030(3) Uani 1 1 d .
C46 C 0.9463(9) 0.5017(6) 0.4343(5) 0.020(2) Uani 1 1 d .
C47 C 0.9448(11) 0.5544(7) 0.4875(5) 0.038(3) Uani 1 1 d .
H47 H 0.9074 0.5922 0.4793 0.045 Uiso 1 1 calc R
C48 C 1.0014(11) 0.4462(6) 0.4447(5) 0.033(3) Uani 1 1 d .
H48 H 1.0034 0.4098 0.4081 0.040 Uiso 1 1 calc R
N1 N 1.0496(19) 0.3854(10) 0.0261(10) 0.130(6) Uiso 1 1 d .
O1 O 0.6319(7) 0.0525(5) 0.2394(5) 0.048(2) Uani 1 1 d .
O2 O 0.5700(7) -0.0625(5) 0.2622(6) 0.063(3) Uani 1 1 d .
O3 O -0.0008(7) 0.0654(5) 0.2089(5) 0.050(2) Uani 1 1 d .
O4 O -0.0584(7) -0.0430(6) 0.2462(5) 0.067(3) Uani 1 1 d .
O5 O 0.8715(7) 0.1213(5) 0.3216(4) 0.042(2) Uani 1 1 d .
O6 O 0.8168(10) 0.0072(5) 0.3491(4) 0.062(3) Uani 1 1 d .
O7 O 1.1087(7) 0.2756(4) 0.6670(4) 0.040(2) Uani 1 1 d .
O8 O 1.1165(7) 0.1619(4) 0.6853(4) 0.044(2) Uani 1 1 d .
O9 O 0.6936(7) 0.1751(4) 0.1717(4) 0.036(2) Uani 1 1 d .
O10 O 0.7031(8) 0.2870(4) 0.1466(4) 0.054(3) Uani 1 1 d .
O11 O 0.2861(10) 0.1103(6) -0.1590(5) 0.080(4) Uani 1 1 d .
O12 O 0.2660(8) 0.0005(5) -0.1275(4) 0.050(2) Uani 1 1 d .
O13 O 0.9772(7) 0.2211(4) 0.2351(5) 0.049(3) Uani 1 1 d .
O14 O 0.9428(6) 0.3329(4) 0.2473(4) 0.0294(19) Uani 1 1 d .
O15 O 1.6017(7) 0.5054(5) 0.2759(5) 0.050(3) Uani 1 1 d .
O16 O 1.6297(7) 0.3961(5) 0.2314(5) 0.050(3) Uani 1 1 d .
O17 O 0.9738(7) 0.5152(4) 0.2090(4) 0.039(2) Uani 1 1 d .
O18 O 0.9583(8) 0.6299(5) 0.2315(5) 0.052(3) Uani 1 1 d .
O19 O 1.6112(7) 0.7805(4) 0.2314(5) 0.053(3) Uani 1 1 d .
O20 O 1.6363(7) 0.6692(4) 0.2204(4) 0.036(2) Uani 1 1 d .
O21 O 0.7292(8) 0.4363(4) 0.1090(4) 0.042(2) Uani 1 1 d .
O22 O 0.7142(7) 0.5431(5) 0.1633(4) 0.039(2) Uani 1 1 d .
O23 O 0.8726(8) 0.4454(5) 0.3169(4) 0.045(2) Uani 1 1 d .
O24 O 0.8691(7) 0.5645(5) 0.3519(4) 0.044(2) Uani 1 1 d .
O25 O 0.8768(13) 0.1360(7) 0.0997(6) 0.104(5) Uani 1 1 d .
O26 O 1.6591(8) 0.6391(5) 0.3632(4) 0.051(2) Uani 1 1 d .
H26A H 1.6440 0.6027 0.3864 0.076 Uiso 1 1 d R
H26B H 1.7080 0.6799 0.3901 0.076 Uiso 1 1 d R
O27 O 1.6597(9) 0.8645(5) 0.3696(5) 0.065(3) Uani 1 1 d .
H27A H 1.7168 0.8571 0.3996 0.097 Uiso 1 1 d R
H27B H 1.6313 0.9000 0.3883 0.097 Uiso 1 1 d R
O30 O 0.9563(10) 0.3795(6) 0.1216(5) 0.074(3) Uani 1 1 d .
C51 C 1.071(3) 0.099(2) -0.036(2) 0.30(2) Uiso 1 1 d .
H51A H 1.1508 0.1395 -0.0252 0.443 Uiso 1 1 calc R
H51B H 1.0418 0.0879 -0.0848 0.443 Uiso 1 1 calc R
H51C H 1.0848 0.0545 -0.0210 0.443 Uiso 1 1 calc R
C50 C 0.863(3) 0.1330(19) -0.0296(17) 0.252(17) Uiso 1 1 d .
H50A H 0.8222 0.0916 -0.0671 0.378 Uiso 1 1 calc R
H50B H 0.8870 0.1796 -0.0470 0.378 Uiso 1 1 calc R
H50C H 0.8042 0.1358 0.0025 0.378 Uiso 1 1 calc R
Tm1 Tm 0.82337(4) 0.10802(3) 0.20515(2) 0.02093(13) Uani 1 1 d .
Tm2 Tm 0.82746(4) 0.40084(3) 0.20225(2) 0.01937(13) Uani 1 1 d .
Tm3 Tm 1.76366(4) 0.61027(3) 0.27155(2) 0.02054(13) Uani 1 1 d .
Tm4 Tm 1.75087(4) 0.89848(3) 0.27409(2) 0.02148(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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
O25 C49 N2 140(4) . .
O25 C49 C50 104(3) . .
N2 C49 C50 36.9(17) . .
O25 C49 H49 109.9 . .
N2 C49 H49 109.8 . .
C50 C49 H49 146.2 . .
O1 C1 O2 127.2(11) . .
O1 C1 C2 116.3(10) . .
O2 C1 C2 116.5(10) . .
N1 C53 H53A 109.4 . .
N1 C53 H53B 109.4 . .
H53A C53 H53B 109.5 . .
N1 C53 H53C 109.7 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C3 C2 C8 118.3(10) . .
C3 C2 C1 120.4(10) . .
C8 C2 C1 121.3(10) . .
C50 N2 C49 101(3) . .
C50 N2 C51 124(4) . .
C49 N2 C51 134(3) . .
O30 C52 N1 133(2) . .
O30 C52 H52 113.4 . .
N1 C52 H52 113.4 . .
C2 C3 C4 121.9(11) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 119.5(10) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C7 C5 C4 117.9(9) . .
C7 C5 C6 121.4(10) . .
C4 C5 C6 120.6(10) . .
N1 C54 H54A 109.5 . .
N1 C54 H54B 109.4 . .
H54A C54 H54B 109.5 . .
N1 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O4 C6 O3 124.1(12) . .
O4 C6 C5 117.5(12) . .
O3 C6 C5 118.4(12) . .
C8 C7 C5 121.0(10) . .
C8 C7 H7 119.5 . .
C5 C7 H7 119.5 . .
C7 C8 C2 121.3(11) . .
C7 C8 H8 119.4 . .
C2 C8 H8 119.4 . .
O5 C9 O6 122.7(11) . .
O5 C9 C10 119.9(11) . .
O6 C9 C10 117.5(11) . .
C11 C10 C16 118.3(11) . .
C11 C10 C9 119.3(11) . .
C16 C10 C9 122.3(11) . .
C10 C11 C12 120.2(11) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 119.1(11) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C15 C13 C12 119.8(10) . .
C15 C13 C14 119.9(10) . .
C12 C13 C14 120.2(10) . .
O7 C14 O8 126.7(11) . .
O7 C14 C13 115.5(10) . .
O8 C14 C13 117.8(10) . .
C16 C15 C13 119.4(11) . .
C16 C15 H15 120.3 . .
C13 C15 H15 120.3 . .
C15 C16 C10 122.6(11) . .
C15 C16 H16 118.7 . .
C10 C16 H16 118.7 . .
O9 C17 O10 124.8(11) . .
O9 C17 C18 117.8(10) . .
O10 C17 C18 117.4(10) . .
C24 C18 C19 117.0(11) . .
C24 C18 C17 120.9(10) . .
C19 C18 C17 122.1(11) . .
C18 C19 C20 123.3(12) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 118.5(12) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C23 119.6(11) . .
C20 C21 C22 122.0(11) . .
C23 C21 C22 117.9(11) . .
O12 C22 O11 122.4(13) . .
O12 C22 C21 121.0(13) . .
O11 C22 C21 116.5(13) . .
C24 C23 C21 121.0(11) . .
C24 C23 H23 119.5 . .
C21 C23 H23 119.5 . .
C18 C24 C23 120.5(11) . .
C18 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
O13 C25 O14 125.1(10) . .
O13 C25 C26 116.8(10) . .
O14 C25 C26 118.0(10) . .
C27 C26 C32 118.7(10) . .
C27 C26 C25 120.9(11) . .
C32 C26 C25 120.3(11) . .
C28 C27 C26 119.2(11) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C27 C28 C29 121.6(10) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C31 C29 C28 119.4(10) . .
C31 C29 C30 123.8(11) . .
C28 C29 C30 116.8(11) . .
O15 C30 O16 128.3(12) . .
O15 C30 C29 117.9(12) . .
O16 C30 C29 113.3(12) . .
C32 C31 C29 119.8(11) . .
C32 C31 H31 120.1 . .
C29 C31 H31 120.1 . .
C31 C32 C26 121.3(11) . .
C31 C32 H32 119.3 . .
C26 C32 H32 119.3 . .
O17 C33 O18 124.7(11) . .
O17 C33 C34 118.1(12) . .
O18 C33 C34 117.2(12) . .
C40 C34 C35 118.3(10) . .
C40 C34 C33 120.9(11) . .
C35 C34 C33 120.1(11) . .
C36 C35 C34 120.3(12) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 120.0(12) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C39 120.1(11) . .
C36 C37 C38 120.7(10) . .
C39 C37 C38 119.1(10) . .
O19 C38 O20 123.8(10) . .
O19 C38 C37 117.4(10) . .
O20 C38 C37 118.8(9) . .
C37 C39 C40 119.6(11) . .
C37 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C34 C40 C39 121.4(11) . .
C34 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
O22 C41 O21 125.4(10) . .
O22 C41 C42 116.9(11) . .
O21 C41 C42 117.6(11) . .
C44 C42 C43 118.0(10) . .
C44 C42 C41 121.7(11) . .
C43 C42 C41 120.3(11) . .
C44 C43 C42 120.8(10) 2_665 .
C44 C43 H43 119.6 2_665 .
C42 C43 H43 119.6 . .
C42 C44 C43 121.3(11) . 2_665
C42 C44 H44 119.4 . .
C43 C44 H44 119.4 2_665 .
O24 C45 O23 127.3(11) . .
O24 C45 C46 115.9(10) . .
O23 C45 C46 116.7(10) . .
C47 C46 C48 120.5(10) . .
C47 C46 C45 120.9(10) . .
C48 C46 C45 118.5(10) . .
C46 C47 C48 121.4(10) . 2_766
C46 C47 H47 119.3 . .
C48 C47 H47 119.3 2_766 .
C46 C48 C47 118.0(10) . 2_766
C46 C48 H48 121.0 . .
C47 C48 H48 121.0 2_766 .
C52 N1 C54 116(2) . .
C52 N1 C53 121(2) . .
C54 N1 C53 122(2) . .
C1 O1 Tm1 150.7(8) . .
C1 O2 Tm4 132.7(8) . 1_445
C6 O3 Tm1 133.3(8) . 1_455
C6 O4 Tm4 156.1(9) . 1_345
C9 O5 Tm1 136.8(8) . .
C9 O6 Tm4 153.3(9) . 1_445
C14 O7 Tm3 150.7(8) . 2_866
C14 O8 Tm4 153.5(8) . 2_866
C17 O9 Tm1 151.9(8) . .
C17 O10 Tm2 156.0(8) . .
C22 O11 Tm4 138.1(11) . 2_765
C22 O12 Tm1 148.3(9) . 2_655
C25 O13 Tm1 152.3(8) . .
C25 O14 Tm2 151.0(7) . .
C30 O15 Tm3 141.1(9) . .
C30 O16 Tm2 142.3(8) . 1_655
C33 O17 Tm2 159.6(8) . .
C33 O18 Tm3 128.9(8) . 1_455
C38 O19 Tm4 158.6(8) . .
C38 O20 Tm3 152.0(8) . .
C41 O21 Tm2 122.8(7) . .
C41 O22 Tm3 162.5(8) . 1_455
C45 O23 Tm2 143.0(8) . .
C45 O24 Tm3 139.7(8) . 1_455
C49 O25 Tm1 133(2) . .
Tm3 O26 H26A 110.4 . .
Tm3 O26 H26B 109.3 . .
H26A O26 H26B 108.8 . .
Tm4 O27 H27A 110.4 . .
Tm4 O27 H27B 109.9 . .
H27A O27 H27B 108.9 . .
C52 O30 Tm2 137.0(14) . .
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 . .
N2 C50 C49 42(2) . .
N2 C50 H50A 109.6 . .
C49 C50 H50A 126.5 . .
N2 C50 H50B 109.5 . .
C49 C50 H50B 122.0 . .
H50A C50 H50B 109.5 . .
N2 C50 H50C 109.4 . .
C49 C50 H50C 67.6 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O9 Tm1 O13 84.8(3) . .
O9 Tm1 O12 99.6(3) . 2_655
O13 Tm1 O12 148.1(3) . 2_655
O9 Tm1 O3 156.7(3) . 1_655
O13 Tm1 O3 82.0(3) . 1_655
O12 Tm1 O3 82.1(3) 2_655 1_655
O9 Tm1 O1 75.9(3) . .
O13 Tm1 O1 135.6(3) . .
O12 Tm1 O1 75.4(3) 2_655 .
O3 Tm1 O1 126.4(3) 1_655 .
O9 Tm1 O5 113.4(3) . .
O13 Tm1 O5 76.8(3) . .
O12 Tm1 O5 127.9(3) 2_655 .
O3 Tm1 O5 82.1(3) 1_655 .
O1 Tm1 O5 75.0(3) . .
O9 Tm1 O25 74.9(4) . .
O13 Tm1 O25 77.0(4) . .
O12 Tm1 O25 73.9(4) 2_655 .
O3 Tm1 O25 83.4(4) 1_655 .
O1 Tm1 O25 132.8(4) . .
O5 Tm1 O25 151.5(4) . .
O14 Tm2 O10 82.5(3) . .
O14 Tm2 O17 103.9(3) . .
O10 Tm2 O17 153.6(3) . .
O14 Tm2 O23 73.7(3) . .
O10 Tm2 O23 128.4(3) . .
O17 Tm2 O23 77.7(3) . .
O14 Tm2 O16 120.3(3) . 1_455
O10 Tm2 O16 77.2(3) . 1_455
O17 Tm2 O16 118.7(3) . 1_455
O23 Tm2 O16 76.7(3) . 1_455
O14 Tm2 O21 151.3(3) . .
O10 Tm2 O21 80.7(3) . .
O17 Tm2 O21 82.3(3) . .
O23 Tm2 O21 134.5(3) . .
O16 Tm2 O21 78.1(3) 1_455 .
O14 Tm2 O30 75.1(3) . .
O10 Tm2 O30 81.1(4) . .
O17 Tm2 O30 76.0(3) . .
O23 Tm2 O30 132.4(3) . .
O16 Tm2 O30 150.9(4) 1_455 .
O21 Tm2 O30 79.4(3) . .
O20 Tm3 O22 78.8(3) . 1_655
O20 Tm3 O15 95.7(3) . .
O22 Tm3 O15 75.1(3) 1_655 .
O20 Tm3 O24 162.3(3) . 1_655
O22 Tm3 O24 116.8(3) 1_655 1_655
O15 Tm3 O24 81.5(3) . 1_655
O20 Tm3 O7 89.4(3) . 2_866
O22 Tm3 O7 140.5(3) 1_655 2_866
O15 Tm3 O7 144.1(3) . 2_866
O24 Tm3 O7 83.1(3) 1_655 2_866
O20 Tm3 O18 112.1(3) . 1_655
O22 Tm3 O18 74.9(3) 1_655 1_655
O15 Tm3 O18 133.6(3) . 1_655
O24 Tm3 O18 81.4(3) 1_655 1_655
O7 Tm3 O18 75.0(3) 2_866 1_655
O20 Tm3 O26 80.9(3) . .
O22 Tm3 O26 139.2(3) 1_655 .
O15 Tm3 O26 72.1(3) . .
O24 Tm3 O26 81.7(3) 1_655 .
O7 Tm3 O26 73.7(3) 2_866 .
O18 Tm3 O26 145.9(3) 1_655 .
O8 Tm4 O6 101.2(3) 2_866 1_665
O8 Tm4 O4 75.8(3) 2_866 1_765
O6 Tm4 O4 77.0(4) 1_665 1_765
O8 Tm4 O11 116.6(4) 2_866 2_765
O6 Tm4 O11 124.3(4) 1_665 2_765
O4 Tm4 O11 74.7(3) 1_765 2_765
O8 Tm4 O2 157.5(3) 2_866 1_665
O6 Tm4 O2 79.1(3) 1_665 1_665
O4 Tm4 O2 125.4(3) 1_765 1_665
O11 Tm4 O2 79.8(4) 2_765 1_665
O8 Tm4 O19 85.3(3) 2_866 .
O6 Tm4 O19 152.5(4) 1_665 .
O4 Tm4 O19 130.3(4) 1_765 .
O11 Tm4 O19 73.7(3) 2_765 .
O2 Tm4 O19 84.9(3) 1_665 .
O8 Tm4 O27 79.8(3) 2_866 .
O6 Tm4 O27 77.5(3) 1_665 .
O4 Tm4 O27 140.2(3) 1_765 .
O11 Tm4 O27 145.0(3) 2_765 .
O2 Tm4 O27 78.3(3) 1_665 .
O19 Tm4 O27 77.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C49 O25 0.98(3) .
C49 N2 1.45(3) .
C49 C50 2.13(5) .
C49 H49 0.9300 .
C1 O1 1.214(13) .
C1 O2 1.232(13) .
C1 C2 1.524(14) .
C53 N1 1.47(3) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C2 C3 1.354(14) .
C2 C8 1.384(14) .
N2 C50 1.30(3) .
N2 C51 1.55(4) .
C52 O30 1.10(2) .
C52 N1 1.35(2) .
C52 H52 0.9300 .
C3 C4 1.355(14) .
C3 H3 0.9300 .
C4 C5 1.404(14) .
C4 H4 0.9300 .
C5 C7 1.382(14) .
C5 C6 1.493(14) .
C54 N1 1.47(2) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C6 O4 1.243(14) .
C6 O3 1.251(14) .
C7 C8 1.331(15) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O5 1.259(13) .
C9 O6 1.259(13) .
C9 C10 1.502(15) .
C10 C11 1.378(15) .
C10 C16 1.387(15) .
C11 C12 1.379(15) .
C11 H11 0.9300 .
C12 C13 1.391(14) .
C12 H12 0.9300 .
C13 C15 1.385(14) .
C13 C14 1.528(15) .
C14 O7 1.240(13) .
C14 O8 1.250(12) .
C15 C16 1.321(15) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O9 1.219(11) .
C17 O10 1.254(13) .
C17 C18 1.496(15) .
C18 C24 1.368(14) .
C18 C19 1.384(15) .
C19 C20 1.390(17) .
C19 H19 0.9300 .
C20 C21 1.348(16) .
C20 H20 0.9300 .
C21 C23 1.392(15) .
C21 C22 1.449(16) .
C22 O12 1.237(15) .
C22 O11 1.257(15) .
C23 C24 1.383(15) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O13 1.236(12) .
C25 O14 1.251(13) .
C25 C26 1.494(14) .
C26 C27 1.377(15) .
C26 C32 1.404(15) .
C27 C28 1.375(13) .
C27 H27 0.9300 .
C28 C29 1.382(15) .
C28 H28 0.9300 .
C29 C31 1.368(15) .
C29 C30 1.548(14) .
C30 O15 1.217(15) .
C30 O16 1.252(15) .
C31 C32 1.359(13) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O17 1.214(14) .
C33 O18 1.251(14) .
C33 C34 1.495(14) .
C34 C40 1.354(15) .
C34 C35 1.420(15) .
C35 C36 1.387(13) .
C35 H35 0.9300 .
C36 C37 1.370(15) .
C36 H36 0.9300 .
C37 C39 1.380(14) .
C37 C38 1.502(14) .
C38 O19 1.202(12) .
C38 O20 1.240(12) .
C39 C40 1.404(14) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O22 1.216(13) .
C41 O21 1.244(13) .
C41 C42 1.508(14) .
C42 C44 1.365(15) .
C42 C43 1.408(14) .
C43 C44 1.373(14) 2_665
C43 H43 0.9300 .
C44 C43 1.373(14) 2_665
C44 H44 0.9300 .
C45 O24 1.251(13) .
C45 O23 1.257(13) .
C45 C46 1.517(14) .
C46 C47 1.343(14) .
C46 C48 1.360(14) .
C47 C48 1.408(14) 2_766
C47 H47 0.9300 .
C48 C47 1.408(14) 2_766
C48 H48 0.9300 .
O1 Tm1 2.276(7) .
O2 Tm4 2.278(8) 1_445
O3 Tm1 2.262(8) 1_455
O4 Tm4 2.227(8) 1_345
O5 Tm1 2.272(8) .
O6 Tm4 2.224(8) 1_445
O7 Tm3 2.278(7) 2_866
O8 Tm4 2.211(8) 2_866
O9 Tm1 2.237(7) .
O10 Tm2 2.227(8) .
O11 Tm4 2.248(9) 2_765
O12 Tm1 2.260(8) 2_655
O13 Tm1 2.250(7) .
O14 Tm2 2.219(7) .
O15 Tm3 2.257(8) .
O16 Tm2 2.269(7) 1_655
O17 Tm2 2.254(7) .
O18 Tm3 2.295(8) 1_455
O19 Tm4 2.279(8) .
O20 Tm3 2.235(7) .
O21 Tm2 2.300(7) .
O22 Tm3 2.255(8) 1_455
O23 Tm2 2.257(8) .
O24 Tm3 2.257(7) 1_455
O25 Tm1 2.324(10) .
O26 Tm3 2.329(7) .
O26 H26A 0.8624 .
O26 H26B 0.8617 .
O27 Tm4 2.321(8) .
O27 H27A 0.8629 .
O27 H27B 0.8625 .
O30 Tm2 2.307(9) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
Tm1 O12 2.260(8) 2_655
Tm1 O3 2.262(8) 1_655
Tm2 O16 2.269(8) 1_455
Tm3 O22 2.255(8) 1_655
Tm3 O24 2.257(7) 1_655
Tm3 O7 2.278(7) 2_866
Tm3 O18 2.295(8) 1_655
Tm4 O8 2.211(8) 2_866
Tm4 O6 2.224(8) 1_665
Tm4 O4 2.227(8) 1_765
Tm4 O11 2.248(9) 2_765
Tm4 O2 2.278(8) 1_665
