#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:01:20 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133663.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_4133663
loop_
_publ_author_name
'Mayer, David C.'
'Manzi, Aurora'
'Medishetty, Raghavender'
'Winkler, Benedikt'
'Schneider, Christian'
'Kieslich, Gregor'
'Pöthig, Alexander'
'Feldmann, Jochen'
'Fischer, Roland A.'
_publ_section_title
;
 Controlling Multiphoton Absorption Efficiency by Chromophore Packing in
 Metal-Organic Frameworks.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11594
_journal_page_last               11602
_journal_paper_doi               10.1021/jacs.9b04213
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C29 H18 Cd N O6'
_chemical_formula_sum            'C29 H18 Cd N O6'
_chemical_formula_weight         588.8643
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.349(6)
_cell_angle_beta                 92.110(5)
_cell_angle_gamma                91.978(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9440(16)
_cell_length_b                   11.5746(17)
_cell_length_c                   22.460(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7726
_cell_measurement_theta_min      2.5188
_cell_volume                     2841.4(7)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41266
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    0.688
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.088
_refine_diff_density_max         9.662
_refine_diff_density_min         -4.283
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.0017(8)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_extinction_method     'shelxl-2014/7 (sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2319
_refine_ls_R_factor_gt           0.1951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.1077P)²+342.2228P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4551
_refine_ls_wR_factor_ref         0.4754
_reflns_number_gt                7662
_reflns_number_total             10364
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja9b04213_si_001.cif
_cod_data_source_block           tPPD-Cd_twin
_cod_database_code               4133663
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd Uani 0.89181(17) 0.08734(19) 0.45103(7) 1.000 0.0348(6) d D . .
Cd2 Cd Uani 0.60783(17) 0.58734(18) -0.44929(7) 1.000 0.0318(6) d . . .
O1 O Uani 0.4532(15) 0.4501(15) -0.4440(7) 1.000 0.032(3) d U . .
O2 O Uani 0.3053(16) 0.3329(16) -0.4695(8) 1.000 0.037(3) d U . .
O3 O Uani 0.7182(17) 0.177(3) 0.4015(8) 1.000 0.068(11) d . . .
O4 O Uani 0.8666(16) 0.1121(18) 0.3505(7) 1.000 0.042(6) d . . .
O5 O Uani 0.8121(17) 0.1508(17) 0.5341(7) 1.000 0.039(6) d . . .
O6 O Uani 0.9604(18) 0.0454(19) 0.5636(8) 1.000 0.049(7) d . . .
O7 O Uani 1.3649(14) 0.4127(15) 1.3488(6) 1.000 0.027(5) d . . .
O8 O Uani 1.2230(18) 0.312(2) 1.3956(8) 1.000 0.057(8) d . . .
O9 O Uani 0.4544(19) 0.7193(18) -0.4616(9) 1.000 0.047(7) d . . .
O10 O Uani 0.723(3) 0.421(3) -0.4630(11) 1.000 0.084(11) d . . .
O11 O Uani 1.0449(18) 0.2269(17) 0.4630(10) 1.000 0.056(5) d DU . .
O12 O Uani 0.7778(18) -0.0822(17) 0.4697(10) 1.000 0.050(7) d . . .
N1 N Uani 0.2209(15) 0.1300(15) -0.0124(7) 1.000 0.018(3) d U . .
N2 N Uani 0.7063(17) 0.3623(19) 0.9887(8) 1.000 0.029(6) d . . .
C1 C Uani 0.372(2) 0.377(3) -0.4296(12) 1.000 0.041(9) d . . .
C2 C Uani 0.355(2) 0.351(2) -0.3663(10) 1.000 0.027(3) d U . .
C3 C Uani 0.430(2) 0.392(2) -0.3208(10) 1.000 0.024(3) d U . .
C4 C Uani 0.408(2) 0.363(2) -0.2631(11) 1.000 0.031(3) d U . .
C5 C Uani 0.316(3) 0.286(3) -0.2473(10) 1.000 0.053(10) d . . .
C6 C Uani 0.233(2) 0.250(3) -0.2938(12) 1.000 0.042(9) d . . .
C7 C Uani 0.249(3) 0.277(3) -0.3531(13) 1.000 0.049(10) d . . .
C8 C Uani 0.295(3) 0.249(3) -0.1862(12) 1.000 0.046(10) d . . .
C9 C Uani 0.330(2) 0.314(3) -0.1377(10) 1.000 0.038(8) d . . .
C10 C Uani 0.3062(18) 0.275(2) -0.0799(9) 1.000 0.025(7) d . . .
C11 C Uani 0.250(2) 0.171(2) -0.0698(9) 1.000 0.029(7) d . . .
C12 C Uani 0.221(3) 0.097(4) -0.1196(12) 1.000 0.075(15) d . . .
C13 C Uani 0.243(2) 0.145(2) -0.1760(12) 1.000 0.038(4) d U . .
C14 C Uani 0.110(2) 0.064(2) -0.0056(9) 1.000 0.026(7) d . . .
C15 C Uani 0.007(2) 0.084(2) -0.0424(9) 1.000 0.026(7) d . . .
C16 C Uani 0.100(2) -0.0186(19) 0.0377(9) 1.000 0.023(6) d . . .
C17 C Uani 0.3014(18) 0.151(2) 0.0379(9) 1.000 0.021(6) d . . .
C18 C Uani 0.428(2) 0.132(2) 0.0317(9) 1.000 0.027(7) d . . .
C19 C Uani 0.503(2) 0.151(2) 0.0826(10) 1.000 0.027(7) d . . .
C20 C Uani 0.4641(18) 0.178(2) 0.1365(9) 1.000 0.025(7) d . . .
C21 C Uani 0.338(2) 0.198(2) 0.1411(9) 1.000 0.028(7) d . . .
C22 C Uani 0.262(2) 0.187(2) 0.0899(10) 1.000 0.031(8) d . . .
C23 C Uani 0.553(2) 0.192(2) 0.1893(11) 0.632(19) 0.022(4) d DP A 1
C23A C Uani 0.534(3) 0.175(2) 0.1971(15) 0.368(19) 0.022(4) d DP A 2
C24 C Uani 0.650(2) 0.1274(17) 0.1943(11) 0.632(19) 0.022(4) d DP A 1
C24A C Uani 0.652(3) 0.2077(16) 0.1965(15) 0.368(19) 0.022(4) d DP A 2
C25 C Uani 0.725(2) 0.123(2) 0.2466(12) 0.632(19) 0.022(4) d DP A 1
C25A C Uani 0.734(3) 0.199(2) 0.2464(16) 0.368(19) 0.022(4) d DP A 2
C26 C Uani 0.697(2) 0.188(2) 0.2943(11) 0.632(19) 0.022(4) d DP A 1
C26A C Uani 0.689(3) 0.155(3) 0.2974(15) 0.368(19) 0.022(4) d DP A 2
C27 C Uani 0.599(3) 0.254(2) 0.2897(13) 0.632(19) 0.022(4) d DP A 1
C27A C Uani 0.570(4) 0.122(3) 0.2983(17) 0.368(19) 0.022(4) d DP A 2
C28 C Uani 0.521(3) 0.261(2) 0.2380(12) 0.632(19) 0.022(4) d DP A 1
C28A C Uani 0.484(4) 0.129(3) 0.2494(18) 0.368(19) 0.022(4) d DP A 2
C29 C Uani 0.7684(18) 0.154(2) 0.3523(9) 1.000 0.024(7) d . . .
C30 C Uani 0.882(2) 0.108(2) 0.5725(10) 1.000 0.028(3) d U . .
C31 C Uani 0.856(2) 0.136(2) 0.6388(9) 1.000 0.031(7) d . . .
C32 C Uani 0.929(2) 0.101(2) 0.6843(10) 1.000 0.028(3) d U . .
C33 C Uani 0.904(2) 0.122(2) 0.7437(10) 1.000 0.025(3) d U . .
C34 C Uani 0.809(2) 0.197(2) 0.7573(9) 1.000 0.025(7) d . . .
C35 C Uani 0.732(2) 0.232(3) 0.7093(10) 1.000 0.037(9) d . . .
C36 C Uani 0.7539(19) 0.204(3) 0.6527(11) 1.000 0.035(8) d . . .
C37 C Uani 0.785(2) 0.231(2) 0.8183(9) 1.000 0.026(7) d . . .
C38 C Uani 0.877(2) 0.275(2) 0.8557(9) 1.000 0.030(7) d . . .
C39 C Uani 0.853(2) 0.320(2) 0.9126(10) 1.000 0.024(7) d . . .
C40 C Uani 0.7313(19) 0.3138(18) 0.9319(9) 1.000 0.019(3) d U . .
C41 C Uani 0.640(2) 0.264(2) 0.8957(10) 1.000 0.024(3) d U . .
C42 C Uani 0.667(2) 0.223(3) 0.8390(10) 1.000 0.035(8) d . . .
C43 C Uani 0.7926(19) 0.3542(18) 1.0362(9) 1.000 0.020(3) d U . .
C44 C Uani 0.8287(17) 0.2493(18) 1.0541(8) 1.000 0.015(3) d U . .
C45 C Uani 0.917(2) 0.241(2) 1.1031(9) 1.000 0.027(7) d . . .
C46 C Uani 0.9630(18) 0.338(2) 1.1339(9) 1.000 0.022(6) d . . .
C47 C Uani 0.918(2) 0.445(2) 1.1151(11) 1.000 0.034(8) d . . .
C48 C Uani 0.834(2) 0.449(2) 1.0668(10) 1.000 0.032(8) d . . .
C49 C Uani 0.5992(19) 0.4312(19) 0.9939(9) 1.000 0.019(3) d U . .
C50 C Uani 0.560(2) 0.500(2) 0.9477(9) 1.000 0.026(7) d . . .
C51 C Uani 0.4580(18) 0.5672(19) 0.9531(8) 1.000 0.019(6) d . . .
C52 C Uani 1.049(2) 0.332(2) 1.1851(10) 1.000 0.025(7) d . . .
C53 C Uani 1.035(3) 0.249(3) 1.2275(11) 1.000 0.046(9) d . . .
C54 C Uani 1.109(2) 0.250(3) 1.2794(11) 1.000 0.038(8) d . . .
C55 C Uani 1.1987(18) 0.337(2) 1.2889(9) 1.000 0.024(7) d . . .
C56 C Uani 1.216(2) 0.421(2) 1.2442(10) 1.000 0.029(7) d . . .
C57 C Uani 1.1391(19) 0.415(2) 1.1938(9) 1.000 0.024(7) d . . .
C58 C Uani 1.271(2) 0.353(2) 1.3459(9) 1.000 0.028(7) d . . .
H3 H Uiso 0.49930 0.44050 -0.32930 1.000 0.0290 c RU . .
H4 H Uiso 0.45820 0.39870 -0.23220 1.000 0.0370 c RU . .
H6 H Uiso 0.16150 0.20610 -0.28400 1.000 0.0500 c RU . .
H7 H Uiso 0.19450 0.24820 -0.38380 1.000 0.0580 c RU . .
H9 H Uiso 0.37140 0.38610 -0.14280 1.000 0.0450 c RU . .
H10 H Uiso 0.32990 0.32390 -0.04700 1.000 0.0300 c RU . .
H12 H Uiso 0.18900 0.02000 -0.11510 1.000 0.0910 c RU . .
H13 H Uiso 0.21950 0.09860 -0.20990 1.000 0.0460 c RU . .
H15 H Uiso 0.01100 0.14310 -0.07130 1.000 0.0310 c RU . .
H16 H Uiso 0.16780 -0.03100 0.06450 1.000 0.0270 c RU . .
H18 H Uiso 0.45930 0.10800 -0.00500 1.000 0.0320 c RU . .
H19 H Uiso 0.58830 0.14290 0.07870 1.000 0.0330 c RU . .
H21 H Uiso 0.30580 0.21910 0.17820 1.000 0.0340 c RU . .
H22 H Uiso 0.17800 0.20530 0.09240 1.000 0.0370 c RU . .
H24 H Uiso 0.67030 0.08170 0.16100 0.632(19) 0.0270 c RUP A 1
H24A H Uiso 0.68240 0.23840 0.16060 0.368(19) 0.0270 c RUP A 2
H25 H Uiso 0.79420 0.07520 0.24840 0.632(19) 0.0270 c RUP A 1
H25A H Uiso 0.81740 0.22350 0.24430 0.368(19) 0.0270 c RUP A 2
H27 H Uiso 0.57970 0.29940 0.32340 0.632(19) 0.0270 c RUP A 1
H27A H Uiso 0.54070 0.09170 0.33460 0.368(19) 0.0270 c RUP A 2
H28 H Uiso 0.45190 0.30900 0.23620 0.632(19) 0.0270 c RUP A 1
H28A H Uiso 0.40010 0.10460 0.25160 0.368(19) 0.0270 c RUP A 2
H32 H Uiso 1.00040 0.06000 0.67560 1.000 0.0330 c RU . .
H33 H Uiso 0.94970 0.08570 0.77480 1.000 0.0300 c RU . .
H35 H Uiso 0.66300 0.27690 0.71730 1.000 0.0440 c RU . .
H36 H Uiso 0.70100 0.22970 0.62140 1.000 0.0430 c RU . .
H38 H Uiso 0.95890 0.27600 0.84320 1.000 0.0360 c RU . .
H39 H Uiso 0.91690 0.35380 0.93730 1.000 0.0290 c RU . .
H41 H Uiso 0.55920 0.25830 0.90910 1.000 0.0280 c RU . .
H42 H Uiso 0.60280 0.18860 0.81440 1.000 0.0420 c RU . .
H44 H Uiso 0.79620 0.18130 1.03460 1.000 0.0180 c RU . .
H45 H Uiso 0.94400 0.16710 1.11450 1.000 0.0330 c RU . .
H47 H Uiso 0.94470 0.51370 1.13530 1.000 0.0410 c RU . .
H48 H Uiso 0.80420 0.52210 1.05510 1.000 0.0390 c RU . .
H50 H Uiso 0.60330 0.50220 0.91180 1.000 0.0310 c RU . .
H51 H Uiso 0.42850 0.61130 0.92030 1.000 0.0230 c RU . .
H53 H Uiso 0.97340 0.18920 1.22150 1.000 0.0550 c RU . .
H54 H Uiso 1.09900 0.19060 1.30820 1.000 0.0460 c RU . .
H56 H Uiso 1.27810 0.47940 1.24870 1.000 0.0340 c RU . .
H57 H Uiso 1.15000 0.47210 1.16390 1.000 0.0290 c RU . .
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'
Cd Cd -0.8075 1.2024 ' 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
O3 Cd1 O4 54.8(6) . . yes
O3 Cd1 O5 84.6(7) . . yes
O3 Cd1 O6 135.4(6) . . yes
O3 Cd1 O11 107.3(9) . . yes
O3 Cd1 O12 92.6(9) . . yes
O3 Cd1 C29 28.5(6) . . yes
O3 Cd1 C30 111.0(7) . . yes
O3 Cd1 O6 142.3(7) . 2_756 yes
O4 Cd1 O5 138.4(7) . . yes
O4 Cd1 O6 169.8(6) . . yes
O4 Cd1 O11 94.9(7) . . yes
O4 Cd1 O12 104.1(7) . . yes
O4 Cd1 C29 26.3(6) . . yes
O4 Cd1 C30 164.5(7) . . yes
O4 Cd1 O6 90.7(7) . 2_756 yes
O5 Cd1 O6 51.3(6) . . yes
O5 Cd1 O11 88.8(7) . . yes
O5 Cd1 O12 84.2(7) . . yes
O5 Cd1 C29 112.8(6) . . yes
O5 Cd1 C30 26.5(7) . . yes
O5 Cd1 O6 130.9(7) . 2_756 yes
O6 Cd1 O11 81.0(7) . . yes
O6 Cd1 O12 78.5(7) . . yes
O6 Cd1 C29 163.9(6) . . yes
O6 Cd1 C30 24.8(6) . . yes
O6 Cd1 O6 79.9(6) . 2_756 yes
O11 Cd1 O12 158.2(8) . . yes
O11 Cd1 C29 103.2(7) . . yes
O11 Cd1 C30 83.3(7) . . yes
O6 Cd1 O11 88.4(7) 2_756 . yes
O12 Cd1 C29 98.5(7) . . yes
O12 Cd1 C30 81.3(7) . . yes
O6 Cd1 O12 80.8(7) 2_756 . yes
C29 Cd1 C30 139.4(6) . . yes
O6 Cd1 C29 115.5(6) 2_756 . yes
O6 Cd1 C30 104.6(7) 2_756 . yes
O1 Cd2 O9 86.0(7) . . yes
O1 Cd2 O10 81.3(9) . . yes
O1 Cd2 O1 76.8(6) . 2_664 yes
O1 Cd2 O2 129.7(6) . 2_664 yes
O1 Cd2 C1 103.8(7) . 2_664 yes
O1 Cd2 O7 90.7(6) . 2_766 yes
O1 Cd2 O8 145.7(6) . 2_766 yes
O1 Cd2 C58 116.8(6) . 2_766 yes
O9 Cd2 O10 160.3(9) . . yes
O1 Cd2 O9 80.1(6) 2_664 . yes
O2 Cd2 O9 87.4(7) 2_664 . yes
O9 Cd2 C1 82.1(8) . 2_664 yes
O7 Cd2 O9 101.2(7) 2_766 . yes
O8 Cd2 O9 106.6(7) 2_766 . yes
O9 Cd2 C58 105.8(7) . 2_766 yes
O1 Cd2 O10 82.4(7) 2_664 . yes
O2 Cd2 O10 89.1(8) 2_664 . yes
O10 Cd2 C1 86.4(9) . 2_664 yes
O7 Cd2 O10 94.0(7) 2_766 . yes
O8 Cd2 O10 92.3(9) 2_766 . yes
O10 Cd2 C58 93.4(8) . 2_766 yes
O1 Cd2 O2 52.9(6) 2_664 2_664 yes
O1 Cd2 C1 27.0(7) 2_664 2_664 yes
O1 Cd2 O7 167.3(6) 2_664 2_766 yes
O1 Cd2 O8 136.0(6) 2_664 2_766 yes
O1 Cd2 C58 165.1(6) 2_664 2_766 yes
O2 Cd2 C1 26.0(7) 2_664 2_664 yes
O2 Cd2 O7 139.5(6) 2_664 2_766 yes
O2 Cd2 O8 83.5(6) 2_664 2_766 yes
O2 Cd2 C58 113.0(7) 2_664 2_766 yes
O7 Cd2 C1 165.4(7) 2_766 2_664 yes
O8 Cd2 C1 109.4(7) 2_766 2_664 yes
C1 Cd2 C58 138.9(7) 2_664 2_766 yes
O7 Cd2 O8 56.0(6) 2_766 2_766 yes
O7 Cd2 C58 26.5(6) 2_766 2_766 yes
O8 Cd2 C58 29.5(6) 2_766 2_766 yes
Cd2 O1 C1 168.1(17) . . yes
Cd2 O1 Cd2 103.2(6) . 2_664 yes
Cd2 O1 C1 88.7(15) 2_664 . yes
Cd2 O2 C1 100.1(16) 2_664 . yes
Cd1 O3 C29 86.7(15) . . yes
Cd1 O4 C29 95.8(13) . . yes
Cd1 O5 C30 100.8(15) . . yes
Cd1 O6 C30 81.5(15) . . yes
Cd1 O6 Cd1 100.1(7) . 2_756 yes
Cd1 O6 C30 176.4(19) 2_756 . yes
Cd2 O7 C58 97.3(12) 2_766 . yes
Cd2 O8 C58 86.7(14) 2_766 . yes
C11 N1 C14 119.1(16) . . yes
C11 N1 C17 121.4(17) . . yes
C14 N1 C17 119.5(16) . . yes
C40 N2 C43 119.7(18) . . yes
C40 N2 C49 118.8(17) . . yes
C43 N2 C49 121.1(18) . . yes
O1 C1 O2 118(2) . . yes
O1 C1 C2 120(2) . . yes
Cd2 C1 O1 64.3(13) 2_664 . yes
O2 C1 C2 122(2) . . yes
Cd2 C1 O2 53.9(13) 2_664 . yes
Cd2 C1 C2 176(2) 2_664 . yes
C1 C2 C3 124(2) . . no
C1 C2 C7 116(2) . . no
C3 C2 C7 119(2) . . no
C2 C3 C4 121(2) . . no
C3 C4 C5 124(2) . . no
C4 C5 C6 116(2) . . no
C4 C5 C8 124(3) . . no
C6 C5 C8 120(3) . . no
C5 C6 C7 123(3) . . no
C2 C7 C6 117(3) . . no
C5 C8 C9 123(3) . . no
C5 C8 C13 120(3) . . no
C9 C8 C13 117(3) . . no
C8 C9 C10 121(3) . . no
C9 C10 C11 122(2) . . no
N1 C11 C10 124.0(19) . . yes
N1 C11 C12 118(2) . . yes
C10 C11 C12 118(2) . . no
C11 C12 C13 116(3) . . no
C8 C13 C12 126(3) . . no
N1 C14 C15 120.4(19) . . yes
N1 C14 C16 121.4(19) . . yes
C15 C14 C16 118(2) . . no
C14 C15 C16 121(2) . 2_555 no
C14 C16 C15 121(2) . 2_555 no
N1 C17 C18 118.2(18) . . yes
N1 C17 C22 122.2(18) . . yes
C18 C17 C22 119.6(19) . . no
C17 C18 C19 116.1(19) . . no
C18 C19 C20 125(2) . . no
C19 C20 C21 117.2(19) . . no
C19 C20 C23 120.9(19) . . no
C19 C20 C23A 129(2) . . no
C21 C20 C23 121.9(18) . . no
C21 C20 C23A 114(2) . . no
C20 C21 C22 118.6(19) . . no
C17 C22 C21 123(2) . . no
C20 C23 C24 121(2) . . no
C20 C23 C28 119(2) . . no
C24 C23 C28 120(2) . . no
C20 C23A C24A 115(3) . . no
C20 C23A C28A 124(3) . . no
C24A C23A C28A 120(3) . . no
C23 C24 C25 123(2) . . no
C23A C24A C25A 124(3) . . no
C24 C25 C26 119(2) . . no
C24A C25A C26A 118(3) . . no
C25 C26 C27 119(2) . . no
C27 C26 C29 127(2) . . no
C25 C26 C29 113(2) . . no
C27A C26A C29 121(3) . . no
C25A C26A C29 120(3) . . no
C25A C26A C27A 119(3) . . no
C26 C27 C28 125(3) . . no
C26A C27A C28A 125(4) . . no
C23 C28 C27 115(3) . . no
C23A C28A C27A 114(4) . . no
Cd1 C29 O3 64.8(13) . . yes
Cd1 C29 O4 57.9(11) . . yes
Cd1 C29 C26 177.9(16) . . yes
Cd1 C29 C26A 163.4(19) . . yes
O3 C29 O4 123(2) . . yes
O3 C29 C26 116.4(19) . . yes
O3 C29 C26A 117(2) . . yes
O4 C29 C26 121.1(19) . . yes
O4 C29 C26A 119(2) . . yes
Cd1 C30 O5 52.6(12) . . yes
O5 C30 C31 116.3(19) . . yes
O6 C30 C31 117(2) . . yes
O5 C30 O6 126(2) . . yes
Cd1 C30 O6 73.7(14) . . yes
Cd1 C30 C31 168.9(15) . . yes
C30 C31 C36 119.9(19) . . no
C30 C31 C32 122(2) . . no
C32 C31 C36 118(2) . . no
C31 C32 C33 123(2) . . no
C32 C33 C34 119(2) . . no
C35 C34 C37 121(2) . . no
C33 C34 C35 117(2) . . no
C33 C34 C37 122.2(19) . . no
C34 C35 C36 122(2) . . no
C31 C36 C35 121(2) . . no
C34 C37 C42 120(2) . . no
C34 C37 C38 121(2) . . no
C38 C37 C42 119(2) . . no
C37 C38 C39 122(2) . . no
C38 C39 C40 119(2) . . no
N2 C40 C41 121.5(19) . . yes
N2 C40 C39 118.6(19) . . yes
C39 C40 C41 119.9(19) . . no
C40 C41 C42 120(2) . . no
C37 C42 C41 121(2) . . no
N2 C43 C48 121(2) . . yes
C44 C43 C48 119.2(19) . . no
N2 C43 C44 119.6(19) . . yes
C43 C44 C45 119.6(19) . . no
C44 C45 C46 122(2) . . no
C45 C46 C47 116.3(19) . . no
C45 C46 C52 123(2) . . no
C47 C46 C52 121(2) . . no
C46 C47 C48 120(2) . . no
C43 C48 C47 123(2) . . no
C50 C49 C51 120(2) . 2_667 no
N2 C49 C51 118.8(18) . 2_667 yes
N2 C49 C50 120.9(18) . . yes
C49 C50 C51 120.7(19) . . no
C49 C51 C50 119.0(19) 2_667 . no
C46 C52 C53 121(2) . . no
C53 C52 C57 119(2) . . no
C46 C52 C57 120(2) . . no
C52 C53 C54 121(3) . . no
C53 C54 C55 120(3) . . no
C56 C55 C58 117.4(19) . . no
C54 C55 C56 119(2) . . no
C54 C55 C58 124(2) . . no
C55 C56 C57 118(2) . . no
C52 C57 C56 123(2) . . no
Cd2 C58 O7 56.2(10) 2_766 . yes
O7 C58 C55 121.4(19) . . yes
Cd2 C58 C55 172.1(16) 2_766 . yes
O8 C58 C55 118.2(19) . . yes
Cd2 C58 O8 63.8(12) 2_766 . yes
O7 C58 O8 120.0(19) . . yes
C2 C3 H3 120.00 . . no
C4 C3 H3 120.00 . . no
C3 C4 H4 118.00 . . no
C5 C4 H4 118.00 . . no
C5 C6 H6 118.00 . . no
C7 C6 H6 118.00 . . no
C2 C7 H7 121.00 . . no
C6 C7 H7 122.00 . . no
C8 C9 H9 120.00 . . no
C10 C9 H9 120.00 . . no
C9 C10 H10 118.00 . . no
C11 C10 H10 119.00 . . no
C11 C12 H12 122.00 . . no
C13 C12 H12 122.00 . . no
C8 C13 H13 117.00 . . no
C12 C13 H13 117.00 . . no
C14 C15 H15 119.00 . . no
C16 C15 H15 119.00 2_555 . no
C14 C16 H16 120.00 . . no
C15 C16 H16 120.00 2_555 . no
C17 C18 H18 122.00 . . no
C19 C18 H18 122.00 . . no
C18 C19 H19 117.00 . . no
C20 C19 H19 118.00 . . no
C20 C21 H21 121.00 . . no
C22 C21 H21 121.00 . . no
C17 C22 H22 119.00 . . no
C21 C22 H22 119.00 . . no
C23 C24 H24 118.00 . . no
C25 C24 H24 118.00 . . no
C23A C24A H24A 118.00 . . no
C25A C24A H24A 118.00 . . no
C24 C25 H25 121.00 . . no
C26 C25 H25 121.00 . . no
C24A C25A H25A 121.00 . . no
C26A C25A H25A 121.00 . . no
C26 C27 H27 118.00 . . no
C28 C27 H27 117.00 . . no
C26A C27A H27A 117.00 . . no
C28A C27A H27A 117.00 . . no
C23 C28 H28 122.00 . . no
C27 C28 H28 122.00 . . no
C23A C28A H28A 123.00 . . no
C27A C28A H28A 123.00 . . no
C31 C32 H32 119.00 . . no
C33 C32 H32 119.00 . . no
C34 C33 H33 120.00 . . no
C32 C33 H33 120.00 . . no
C34 C35 H35 119.00 . . no
C36 C35 H35 119.00 . . no
C35 C36 H36 120.00 . . no
C31 C36 H36 119.00 . . no
C37 C38 H38 119.00 . . no
C39 C38 H38 119.00 . . no
C40 C39 H39 121.00 . . no
C38 C39 H39 121.00 . . no
C42 C41 H41 120.00 . . no
C40 C41 H41 120.00 . . no
C41 C42 H42 119.00 . . no
C37 C42 H42 120.00 . . no
C43 C44 H44 120.00 . . no
C45 C44 H44 120.00 . . no
C46 C45 H45 119.00 . . no
C44 C45 H45 119.00 . . no
C46 C47 H47 120.00 . . no
C48 C47 H47 120.00 . . no
C43 C48 H48 118.00 . . no
C47 C48 H48 118.00 . . no
C49 C50 H50 120.00 . . no
C51 C50 H50 119.00 . . no
C50 C51 H51 120.00 . . no
C49 C51 H51 121.00 2_667 . no
C54 C53 H53 119.00 . . no
C52 C53 H53 119.00 . . no
C55 C54 H54 120.00 . . no
C53 C54 H54 120.00 . . no
C55 C56 H56 121.00 . . no
C57 C56 H56 121.00 . . no
C52 C57 H57 119.00 . . no
C56 C57 H57 118.00 . . no
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
Cd1 O3 2.43(2) . yes
Cd1 O4 2.286(16) . yes
Cd1 O5 2.220(17) . yes
Cd1 O6 2.663(18) . yes
Cd1 O11 2.29(2) . yes
Cd1 O12 2.34(2) . yes
Cd1 O6 2.30(2) 2_756 yes
Cd2 O1 2.288(17) . yes
Cd2 O9 2.32(2) . yes
Cd2 O10 2.36(3) . yes
Cd2 O1 2.496(16) 2_664 yes
Cd2 O2 2.274(18) 2_664 yes
Cd2 O7 2.266(14) 2_766 yes
Cd2 O8 2.43(2) 2_766 yes
O1 C1 1.26(3) . yes
O2 C1 1.23(3) . yes
O3 C29 1.28(3) . yes
O4 C29 1.20(3) . yes
O5 C30 1.25(3) . yes
O6 C30 1.16(3) . yes
O7 C58 1.22(3) . yes
O8 C58 1.33(3) . yes
N1 C11 1.42(3) . yes
N1 C14 1.43(3) . yes
N1 C17 1.42(3) . yes
N2 C40 1.43(3) . yes
N2 C43 1.40(3) . yes
N2 C49 1.45(3) . yes
C1 C2 1.47(4) . no
C2 C3 1.36(3) . no
C2 C7 1.46(4) . no
C3 C4 1.37(3) . no
C4 C5 1.38(4) . no
C5 C6 1.41(4) . no
C5 C8 1.46(4) . no
C6 C7 1.39(4) . no
C8 C9 1.36(4) . no
C8 C13 1.34(4) . no
C9 C10 1.41(3) . no
C10 C11 1.36(3) . no
C11 C12 1.42(4) . no
C12 C13 1.41(4) . no
C14 C15 1.40(3) . no
C14 C16 1.37(3) . no
C15 C16 1.38(3) 2_555 no
C17 C18 1.42(3) . no
C17 C22 1.33(3) . no
C18 C19 1.39(3) . no
C19 C20 1.34(3) . no
C20 C21 1.42(3) . no
C20 C23 1.51(3) . no
C20 C23A 1.54(4) . no
C21 C22 1.40(3) . no
C23 C24 1.32(3) . no
C23 C28 1.41(4) . no
C23A C28A 1.41(5) . no
C23A C24A 1.33(5) . no
C24 C25 1.41(3) . no
C24A C25A 1.42(5) . no
C25 C26 1.36(4) . no
C25A C26A 1.36(5) . no
C26 C29 1.55(3) . no
C26 C27 1.34(4) . no
C26A C27A 1.35(5) . no
C26A C29 1.48(4) . no
C27 C28 1.42(4) . no
C27A C28A 1.42(6) . no
C30 C31 1.56(3) . no
C31 C32 1.35(3) . no
C31 C36 1.43(3) . no
C32 C33 1.39(3) . no
C33 C34 1.42(3) . no
C34 C35 1.41(3) . no
C34 C37 1.46(3) . no
C35 C36 1.34(3) . no
C37 C38 1.37(3) . no
C37 C42 1.39(3) . no
C38 C39 1.41(3) . no
C39 C40 1.42(3) . no
C40 C41 1.37(3) . no
C41 C42 1.40(3) . no
C43 C44 1.35(3) . no
C43 C48 1.35(3) . no
C44 C45 1.44(3) . no
C45 C46 1.39(3) . no
C46 C47 1.41(3) . no
C46 C52 1.46(3) . no
C47 C48 1.40(3) . no
C49 C51 1.37(3) 2_667 no
C49 C50 1.38(3) . no
C50 C51 1.39(3) . no
C52 C53 1.37(4) . no
C52 C57 1.36(3) . no
C53 C54 1.39(4) . no
C54 C55 1.39(4) . no
C55 C56 1.42(3) . no
C55 C58 1.49(3) . no
C56 C57 1.39(3) . no
C3 H3 0.9500 . no
C4 H4 0.9500 . no
C6 H6 0.9500 . no
C7 H7 0.9500 . no
C9 H9 0.9500 . no
C10 H10 0.9500 . no
C12 H12 0.9500 . no
C13 H13 0.9500 . no
C15 H15 0.9500 . no
C16 H16 0.9500 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C21 H21 0.9500 . no
C22 H22 0.9500 . no
C24 H24 0.9500 . no
C24A H24A 0.9500 . no
C25 H25 0.9500 . no
C25A H25A 0.9500 . no
C27 H27 0.9500 . no
C27A H27A 0.9500 . no
C28 H28 0.9500 . no
C28A H28A 0.9500 . no
C32 H32 0.9500 . no
C33 H33 0.9500 . no
C35 H35 0.9500 . no
C36 H36 0.9500 . no
C38 H38 0.9500 . no
C39 H39 0.9500 . no
C41 H41 0.9400 . no
C42 H42 0.9500 . no
C44 H44 0.9500 . no
C45 H45 0.9500 . no
C47 H47 0.9500 . no
C48 H48 0.9500 . no
C50 H50 0.9500 . no
C51 H51 0.9500 . no
C53 H53 0.9500 . no
C54 H54 0.9500 . no
C56 H56 0.9400 . no
C57 H57 0.9500 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O7 0.9500 2.2700 3.21(3) 168.00 2_766 yes
C25 H25 O4 0.9500 2.4300 2.76(3) 100.00 . yes
C32 H32 O4 0.9500 2.5800 3.49(3) 159.00 2_756 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O3 C29 2.3(15) . . . no
O5 Cd1 O3 C29 172.9(18) . . . no
O6 Cd1 O3 C29 -179.3(14) . . . no
O11 Cd1 O3 C29 85.9(18) . . . no
O12 Cd1 O3 C29 -103.2(18) . . . no
C30 Cd1 O3 C29 175.2(16) . . . no
O6 Cd1 O3 C29 -25(3) 2_756 . . no
O3 Cd1 O4 C29 -2.5(16) . . . no
O5 Cd1 O4 C29 -17(2) . . . no
O11 Cd1 O4 C29 -110.3(16) . . . no
O12 Cd1 O4 C29 80.6(16) . . . no
O6 Cd1 O4 C29 161.3(16) 2_756 . . no
O3 Cd1 O5 C30 175.2(17) . . . no
O4 Cd1 O5 C30 -173.2(14) . . . no
O6 Cd1 O5 C30 2.2(14) . . . no
O11 Cd1 O5 C30 -77.3(15) . . . no
O12 Cd1 O5 C30 82.1(15) . . . no
C29 Cd1 O5 C30 178.9(14) . . . no
O6 Cd1 O5 C30 9.6(19) 2_756 . . no
O3 Cd1 O6 C30 -12(2) . . . no
O3 Cd1 O6 Cd1 164.4(11) . . 2_756 no
O5 Cd1 O6 C30 -2.3(14) . . . no
O5 Cd1 O6 Cd1 174.4(12) . . 2_756 no
O11 Cd1 O6 C30 93.4(16) . . . no
O11 Cd1 O6 Cd1 -90.0(8) . . 2_756 no
O12 Cd1 O6 C30 -94.2(16) . . . no
O12 Cd1 O6 Cd1 82.5(8) . . 2_756 no
C30 Cd1 O6 Cd1 177(2) . . 2_756 no
O6 Cd1 O6 C30 -176.7(16) 2_756 . . no
O6 Cd1 O6 Cd1 0.0(8) 2_756 . 2_756 no
O3 Cd1 C29 O4 176(3) . . . no
O4 Cd1 C29 O3 -176(3) . . . no
O5 Cd1 C29 O3 -8(2) . . . no
O5 Cd1 C29 O4 168.1(15) . . . no
O11 Cd1 C29 O3 -102.0(19) . . . no
O11 Cd1 C29 O4 73.8(16) . . . no
O12 Cd1 C29 O3 79.6(19) . . . no
O12 Cd1 C29 O4 -104.6(16) . . . no
C30 Cd1 C29 O3 -7(2) . . . no
C30 Cd1 C29 O4 168.9(14) . . . no
O6 Cd1 C29 O3 163.4(18) 2_756 . . no
O6 Cd1 C29 O4 -20.9(17) 2_756 . . no
O3 Cd1 C30 O5 -5.1(18) . . . no
O3 Cd1 C30 O6 170.8(16) . . . no
O5 Cd1 C30 O6 176(3) . . . no
O6 Cd1 C30 O5 -176(3) . . . no
O11 Cd1 C30 O5 100.9(16) . . . no
O11 Cd1 C30 O6 -83.2(16) . . . no
O12 Cd1 C30 O5 -94.5(16) . . . no
O12 Cd1 C30 O6 81.4(16) . . . no
C29 Cd1 C30 O5 -2(2) . . . no
C29 Cd1 C30 O6 174.3(14) . . . no
O6 Cd1 C30 O5 -172.6(15) 2_756 . . no
O6 Cd1 C30 O6 3.4(17) 2_756 . . no
O3 Cd1 O6 Cd1 -162.0(11) . 2_756 2_756 no
O4 Cd1 O6 Cd1 176.0(7) . 2_756 2_756 no
O5 Cd1 O6 Cd1 -5.8(12) . 2_756 2_756 no
O6 Cd1 O6 Cd1 0.0(7) . 2_756 2_756 no
O11 Cd1 O6 Cd1 81.2(8) . 2_756 2_756 no
O12 Cd1 O6 Cd1 -79.8(8) . 2_756 2_756 no
C29 Cd1 O6 Cd1 -174.9(6) . 2_756 2_756 no
C30 Cd1 O6 Cd1 -1.4(8) . 2_756 2_756 no
O9 Cd2 O1 Cd2 80.7(7) . . 2_664 no
O10 Cd2 O1 Cd2 -84.2(8) . . 2_664 no
O1 Cd2 O1 Cd2 0.0(6) 2_664 . 2_664 no
O2 Cd2 O1 Cd2 -2.6(10) 2_664 . 2_664 no
C1 Cd2 O1 Cd2 -0.1(9) 2_664 . 2_664 no
O7 Cd2 O1 Cd2 -178.1(6) 2_766 . 2_664 no
O8 Cd2 O1 Cd2 -165.3(9) 2_766 . 2_664 no
C58 Cd2 O1 Cd2 -173.6(6) 2_766 . 2_664 no
O1 Cd2 O1 Cd2 0.0(6) . 2_664 2_664 no
O1 Cd2 O1 C1 -179.7(16) . 2_664 2_664 no
O9 Cd2 O1 Cd2 -88.2(7) . 2_664 2_664 no
O9 Cd2 O1 C1 92.1(16) . 2_664 2_664 no
O10 Cd2 O1 Cd2 82.8(10) . 2_664 2_664 no
O10 Cd2 O1 C1 -96.9(17) . 2_664 2_664 no
O1 Cd2 O2 C1 6(2) . 2_664 2_664 no
O9 Cd2 O2 C1 -77.2(18) . 2_664 2_664 no
O10 Cd2 O2 C1 83.5(19) . 2_664 2_664 no
O1 Cd2 C1 O1 0.3(16) . 2_664 2_664 no
O1 Cd2 C1 O2 -175.6(16) . 2_664 2_664 no
O9 Cd2 C1 O1 -83.6(15) . 2_664 2_664 no
O9 Cd2 C1 O2 100.5(18) . 2_664 2_664 no
O10 Cd2 C1 O1 80.4(17) . 2_664 2_664 no
O10 Cd2 C1 O2 -95.5(18) . 2_664 2_664 no
O1 Cd2 O7 C58 170.9(14) . 2_766 2_766 no
O9 Cd2 O7 C58 -103.0(15) . 2_766 2_766 no
O10 Cd2 O7 C58 89.6(16) . 2_766 2_766 no
O1 Cd2 O8 C58 -15(2) . 2_766 2_766 no
O9 Cd2 O8 C58 92.9(14) . 2_766 2_766 no
O10 Cd2 O8 C58 -92.9(15) . 2_766 2_766 no
O1 Cd2 C58 O7 -10.2(16) . 2_766 2_766 no
O1 Cd2 C58 O8 170.5(13) . 2_766 2_766 no
O9 Cd2 C58 O7 83.4(15) . 2_766 2_766 no
O9 Cd2 C58 O8 -95.9(14) . 2_766 2_766 no
O10 Cd2 C58 O7 -92.1(16) . 2_766 2_766 no
O10 Cd2 C58 O8 88.6(16) . 2_766 2_766 no
Cd2 O1 C1 O2 -4(3) 2_664 . . no
Cd2 O1 C1 C2 179(2) 2_664 . . no
Cd2 O2 C1 O1 4(3) 2_664 . . no
Cd2 O2 C1 C2 -179(2) 2_664 . . no
Cd1 O3 C29 O4 -4(3) . . . no
Cd1 O3 C29 C26 178.1(18) . . . no
Cd1 O4 C29 O3 5(3) . . . no
Cd1 O4 C29 C26 -177.9(18) . . . no
Cd1 O5 C30 O6 -5(3) . . . no
Cd1 O5 C30 C31 179.0(16) . . . no
Cd1 O6 C30 O5 4(2) . . . no
Cd1 O6 C30 C31 -179.8(19) . . . no
Cd2 O7 C58 O8 -1(2) 2_766 . . no
Cd2 O7 C58 C55 171.0(18) 2_766 . . no
Cd2 O8 C58 O7 1(2) 2_766 . . no
Cd2 O8 C58 C55 -171.3(18) 2_766 . . no
C14 N1 C11 C10 143(2) . . . no
C14 N1 C11 C12 -38(3) . . . no
C17 N1 C11 C10 -38(3) . . . no
C17 N1 C11 C12 140(2) . . . no
C11 N1 C14 C15 -31(3) . . . no
C11 N1 C14 C16 150(2) . . . no
C17 N1 C14 C15 150(2) . . . no
C17 N1 C14 C16 -28(3) . . . no
C11 N1 C17 C18 -46(3) . . . no
C11 N1 C17 C22 134(2) . . . no
C14 N1 C17 C18 133(2) . . . no
C14 N1 C17 C22 -47(3) . . . no
C43 N2 C40 C39 -36(3) . . . no
C43 N2 C40 C41 145(2) . . . no
C49 N2 C40 C39 136(2) . . . no
C49 N2 C40 C41 -43(3) . . . no
C40 N2 C43 C44 -58(3) . . . no
C40 N2 C43 C48 127(2) . . . no
C49 N2 C43 C44 130(2) . . . no
C49 N2 C43 C48 -46(3) . . . no
C40 N2 C49 C50 -34(3) . . . no
C40 N2 C49 C51 150(2) . . 2_667 no
C43 N2 C49 C50 138(2) . . . no
C43 N2 C49 C51 -38(3) . . 2_667 no
O1 C1 C2 C3 -7(4) . . . no
O1 C1 C2 C7 172(3) . . . no
O2 C1 C2 C3 176(2) . . . no
O2 C1 C2 C7 -5(4) . . . no
C1 C2 C3 C4 -180(2) . . . no
C7 C2 C3 C4 1(4) . . . no
C1 C2 C7 C6 179(3) . . . no
C3 C2 C7 C6 -2(4) . . . no
C2 C3 C4 C5 5(4) . . . no
C3 C4 C5 C6 -9(4) . . . no
C3 C4 C5 C8 177(3) . . . no
C4 C5 C6 C7 8(5) . . . no
C8 C5 C6 C7 -177(3) . . . no
C4 C5 C8 C9 25(5) . . . no
C4 C5 C8 C13 -152(3) . . . no
C6 C5 C8 C9 -149(3) . . . no
C6 C5 C8 C13 33(5) . . . no
C5 C6 C7 C2 -3(5) . . . no
C5 C8 C9 C10 179(3) . . . no
C13 C8 C9 C10 -3(4) . . . no
C5 C8 C13 C12 178(3) . . . no
C9 C8 C13 C12 0(5) . . . no
C8 C9 C10 C11 1(4) . . . no
C9 C10 C11 N1 -178(2) . . . no
C9 C10 C11 C12 4(4) . . . no
N1 C11 C12 C13 175(2) . . . no
C10 C11 C12 C13 -6(4) . . . no
C11 C12 C13 C8 5(4) . . . no
N1 C14 C15 C16 178(2) . . 2_555 no
C16 C14 C15 C16 -3(3) . . 2_555 no
N1 C14 C16 C15 -178(2) . . 2_555 no
C15 C14 C16 C15 3(3) . . 2_555 no
C14 C15 C16 C14 4(3) . 2_555 2_555 no
N1 C17 C18 C19 -179(2) . . . no
C22 C17 C18 C19 1(3) . . . no
N1 C17 C22 C21 174(2) . . . no
C18 C17 C22 C21 -6(4) . . . no
C17 C18 C19 C20 4(4) . . . no
C18 C19 C20 C21 -5(4) . . . no
C18 C19 C20 C23 178(2) . . . no
C19 C20 C21 C22 1(3) . . . no
C23 C20 C21 C22 178(2) . . . no
C19 C20 C23 C24 -34(3) . . . no
C19 C20 C23 C28 156(2) . . . no
C21 C20 C23 C24 149(2) . . . no
C21 C20 C23 C28 -21(3) . . . no
C20 C21 C22 C17 5(4) . . . no
C20 C23 C24 C25 -169(2) . . . no
C28 C23 C24 C25 0(4) . . . no
C20 C23 C28 C27 170(2) . . . no
C24 C23 C28 C27 0(4) . . . no
C23 C24 C25 C26 0(4) . . . no
C24 C25 C26 C27 0(3) . . . no
C24 C25 C26 C29 167(2) . . . no
C25 C26 C27 C28 0(4) . . . no
C29 C26 C27 C28 -165(2) . . . no
C25 C26 C29 O3 -155(3) . . . no
C25 C26 C29 O4 28(3) . . . no
C27 C26 C29 O3 11(4) . . . no
C27 C26 C29 O4 -167(3) . . . no
C26 C27 C28 C23 0(4) . . . no
O5 C30 C31 C32 -176(2) . . . no
O5 C30 C31 C36 2(3) . . . no
O6 C30 C31 C32 8(3) . . . no
O6 C30 C31 C36 -174(2) . . . no
C30 C31 C32 C33 -178(2) . . . no
C36 C31 C32 C33 4(4) . . . no
C30 C31 C36 C35 -178(3) . . . no
C32 C31 C36 C35 0(4) . . . no
C31 C32 C33 C34 -10(4) . . . no
C32 C33 C34 C35 10(3) . . . no
C32 C33 C34 C37 -174(2) . . . no
C33 C34 C35 C36 -6(4) . . . no
C37 C34 C35 C36 178(3) . . . no
C33 C34 C37 C38 52(3) . . . no
C33 C34 C37 C42 -131(3) . . . no
C35 C34 C37 C38 -133(3) . . . no
C35 C34 C37 C42 45(4) . . . no
C34 C35 C36 C31 1(5) . . . no
C34 C37 C38 C39 173(2) . . . no
C42 C37 C38 C39 -5(4) . . . no
C34 C37 C42 C41 -175(2) . . . no
C38 C37 C42 C41 3(4) . . . no
C37 C38 C39 C40 3(3) . . . no
C38 C39 C40 N2 -178(2) . . . no
C38 C39 C40 C41 1(3) . . . no
N2 C40 C41 C42 177(2) . . . no
C39 C40 C41 C42 -2(3) . . . no
C40 C41 C42 C37 0(4) . . . no
N2 C43 C44 C45 -179.7(18) . . . no
C48 C43 C44 C45 -4(3) . . . no
N2 C43 C48 C47 179(2) . . . no
C44 C43 C48 C47 3(3) . . . no
C43 C44 C45 C46 2(3) . . . no
C44 C45 C46 C47 1(3) . . . no
C44 C45 C46 C52 177.7(19) . . . no
C45 C46 C47 C48 -2(3) . . . no
C52 C46 C47 C48 -179(2) . . . no
C45 C46 C52 C53 -41(3) . . . no
C45 C46 C52 C57 144(2) . . . no
C47 C46 C52 C53 136(3) . . . no
C47 C46 C52 C57 -39(3) . . . no
C46 C47 C48 C43 0(3) . . . no
N2 C49 C50 C51 -179(2) . . . no
C51 C49 C50 C51 -4(3) 2_667 . . no
N2 C49 C51 C50 179(2) . 2_667 2_667 no
C50 C49 C51 C50 3(3) . 2_667 2_667 no
C49 C50 C51 C49 3(3) . . 2_667 no
C46 C52 C53 C54 -173(3) . . . no
C57 C52 C53 C54 2(4) . . . no
C46 C52 C57 C56 174(2) . . . no
C53 C52 C57 C56 -1(4) . . . no
C52 C53 C54 C55 0(4) . . . no
C53 C54 C55 C56 -2(4) . . . no
C53 C54 C55 C58 172(2) . . . no
C54 C55 C56 C57 2(3) . . . no
C58 C55 C56 C57 -172(2) . . . no
C54 C55 C58 O7 164(2) . . . no
C54 C55 C58 O8 -24(3) . . . no
C56 C55 C58 O7 -21(3) . . . no
C56 C55 C58 O8 151(2) . . . no
C55 C56 C57 C52 -1(3) . . . no
