#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:02:44 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133666.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_4133666
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         'C70 H66.5 N2 O8 Cl1.5'
_chemical_formula_sum            'C70 H66.5 Cl1.5 N2 O8'
_chemical_formula_weight         949.02
_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                100.011(2)
_cell_angle_beta                 104.223(2)
_cell_angle_gamma                90.103(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0386(7)
_cell_length_b                   16.5446(11)
_cell_length_c                   17.6418(10)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4745
_cell_measurement_theta_min      2.3899
_cell_volume                     2793.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            150558
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0497
_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)+(0.0532P)²+2.4824P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                7963
_reflns_number_total             10215
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja9b04213_si_002.cif
_cod_data_source_block           Me4TPBD
_cod_original_formula_sum        'C70 H66.5 N2 O8 Cl1.5'
_cod_database_code               4133666
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
O1 O Uani 0.81674(16) -0.22097(9) 1.10406(9) 1.000 0.0356(5) d .
O2 O Uani 0.7890(2) -0.33573(10) 1.01305(10) 1.000 0.0538(7) d .
O3 O Uani 0.50527(18) 0.66645(10) 0.59854(11) 1.000 0.0467(6) d .
O4 O Uani 0.72213(18) 0.71908(9) 0.64111(10) 1.000 0.0430(6) d .
N1 N Uani 0.91732(17) 0.08245(10) 0.63479(10) 1.000 0.0243(5) d .
C1 C Uani 0.8075(2) -0.26166(13) 1.03087(13) 1.000 0.0320(7) d .
C2 C Uani 0.8225(2) -0.20763(13) 0.97484(12) 1.000 0.0274(6) d .
C3 C Uani 0.83125(19) -0.12219(12) 0.99594(12) 1.000 0.0253(6) d .
C4 C Uani 0.84090(19) -0.07383(12) 0.94115(12) 1.000 0.0249(6) d .
C5 C Uani 0.84249(18) -0.10818(12) 0.86324(11) 1.000 0.0224(6) d .
O5 O Uani 0.0958(2) 0.69503(12) 0.55617(12) 1.000 0.0656(8) d .
C6 C Uani 0.8353(2) -0.19433(13) 0.84299(13) 1.000 0.0311(7) d .
O6 O Uani 0.1329(2) 0.71088(10) 0.68690(10) 1.000 0.0517(6) d .
O7 O Uani 0.42985(18) -0.22746(13) 1.11312(11) 1.000 0.0540(6) d .
C7 C Uani 0.8243(2) -0.24273(13) 0.89753(13) 1.000 0.0342(7) d .
C8 C Uani 0.85291(18) -0.05668(11) 0.80417(11) 1.000 0.0206(5) d .
O8 O Uani 0.20093(17) -0.22909(11) 1.06593(10) 1.000 0.0460(6) d .
C9 C Uani 0.90268(19) 0.02562(12) 0.82669(12) 1.000 0.0227(6) d .
C10 C Uani 0.92151(19) 0.07127(11) 0.77162(12) 1.000 0.0223(6) d .
C11 C Uani 0.88996(18) 0.03717(11) 0.69084(11) 1.000 0.0212(6) d .
C12 C Uani 0.83131(19) -0.04263(12) 0.66710(12) 1.000 0.0228(6) d .
C13 C Uani 0.81506(19) -0.08871(11) 0.72264(12) 1.000 0.0223(6) d .
C14 C Uani 0.88378(19) 0.16663(12) 0.64136(11) 1.000 0.0227(6) d .
C15 C Uani 0.7637(2) 0.19237(12) 0.66246(12) 1.000 0.0250(6) d .
C16 C Uani 0.7278(2) 0.27311(12) 0.66403(12) 1.000 0.0267(6) d .
C17 C Uani 0.8098(2) 0.33093(12) 0.64538(12) 1.000 0.0247(6) d .
C18 C Uani 0.9326(2) 0.30491(12) 0.62724(12) 1.000 0.0270(6) d .
C19 C Uani 0.9694(2) 0.22442(12) 0.62563(12) 1.000 0.0262(6) d .
C20 C Uani 0.7651(2) 0.41583(12) 0.64251(12) 1.000 0.0261(6) d .
C21 C Uani 0.6268(2) 0.43089(13) 0.61368(13) 1.000 0.0299(7) d .
C22 C Uani 0.5842(2) 0.50985(13) 0.60879(13) 1.000 0.0311(7) d .
C23 C Uani 0.6804(2) 0.57582(12) 0.63276(12) 1.000 0.0287(6) d .
C24 C Uani 0.8187(2) 0.56173(13) 0.66205(13) 1.000 0.0311(7) d .
C25 C Uani 0.8604(2) 0.48267(13) 0.66672(13) 1.000 0.0305(7) d .
C26 C Uani 0.6410(2) 0.66106(13) 0.62588(13) 1.000 0.0319(7) d .
C27 C Uani 0.95857(19) 0.04155(12) 0.56672(12) 1.000 0.0229(6) d .
C28 C Uani 1.04031(19) -0.02655(12) 0.57168(12) 1.000 0.0240(6) d .
C29 C Uani 1.07993(19) -0.06761(12) 0.50595(12) 1.000 0.0242(6) d .
C59 C Uani 0.7932(3) -0.26960(15) 1.16035(14) 1.000 0.0429(8) d .
C60 C Uani 0.4588(3) 0.74707(16) 0.5880(2) 1.000 0.0669(13) d .
N2 N Uani 0.40685(17) 0.08732(10) 0.62872(10) 1.000 0.0260(5) d .
C30 C Uani 0.47724(19) -0.08383(12) 0.47879(12) 1.000 0.0252(6) d .
C31 C Uani 0.43161(19) -0.04162(12) 0.54189(12) 1.000 0.0251(6) d .
C32 C Uani 0.45375(19) 0.04312(12) 0.56417(12) 1.000 0.0240(6) d .
C33 C Uani 0.1314(2) 0.66769(14) 0.61542(14) 1.000 0.0344(7) d .
C34 C Uani 0.1749(2) 0.58260(13) 0.61986(13) 1.000 0.0290(6) d .
C35 C Uani 0.1707(2) 0.52818(14) 0.54989(13) 1.000 0.0359(7) d .
C36 C Uani 0.2086(2) 0.44808(13) 0.55126(13) 1.000 0.0324(7) d .
C37 C Uani 0.25071(18) 0.41942(12) 0.62250(12) 1.000 0.0225(6) d .
C38 C Uani 0.2525(2) 0.47407(13) 0.69251(13) 1.000 0.0321(7) d .
C39 C Uani 0.2159(2) 0.55456(13) 0.69151(13) 1.000 0.0340(7) d .
C40 C Uani 0.29033(18) 0.33326(12) 0.62386(11) 1.000 0.0217(6) d .
C41 C Uani 0.2515(2) 0.27201(12) 0.55571(12) 1.000 0.0257(6) d .
C42 C Uani 0.2884(2) 0.19185(13) 0.55730(12) 1.000 0.0269(6) d .
C43 C Uani 0.36569(19) 0.16939(12) 0.62707(12) 1.000 0.0231(6) d .
C44 C Uani 0.40378(19) 0.22920(12) 0.69554(11) 1.000 0.0229(6) d .
C45 C Uani 0.36640(19) 0.30935(12) 0.69345(11) 1.000 0.0226(6) d .
C46 C Uani 0.3977(2) 0.05052(12) 0.69408(12) 1.000 0.0254(6) d .
C47 C Uani 0.28562(19) 0.06301(12) 0.72772(12) 1.000 0.0254(6) d .
C48 C Uani 0.2751(2) 0.02510(12) 0.78986(12) 1.000 0.0263(6) d .
C49 C Uani 0.3743(2) -0.02772(13) 0.82093(12) 1.000 0.0293(6) d .
C50 C Uani 0.4875(2) -0.03823(15) 0.78769(13) 1.000 0.0355(7) d .
C51 C Uani 0.4999(2) 0.00001(14) 0.72644(13) 1.000 0.0333(7) d .
C52 C Uani 0.3598(2) -0.07127(14) 0.88532(13) 1.000 0.0307(6) d .
C53 C Uani 0.2316(2) -0.09409(13) 0.89434(12) 1.000 0.0297(6) d .
C54 C Uani 0.2187(2) -0.13800(13) 0.95250(12) 1.000 0.0295(6) d .
C55 C Uani 0.3363(2) -0.15925(14) 1.00468(12) 1.000 0.0325(7) d .
C56 C Uani 0.4645(2) -0.13536(17) 0.99737(15) 1.000 0.0459(9) d .
C57 C Uani 0.4763(2) -0.09245(18) 0.93922(15) 1.000 0.0473(9) d .
C58 C Uani 0.3302(2) -0.20782(15) 1.06679(13) 1.000 0.0372(7) d .
C61 C Uani 0.0905(4) 0.79444(16) 0.68679(19) 1.000 0.0655(10) d .
C62 C Uani 0.1880(3) -0.2777(2) 1.12427(19) 1.000 0.0642(11) d .
H3 H Uiso 0.83053 -0.09712 1.04853 1.000 0.0300 c RU
H4 H Uiso 0.84660 -0.01575 0.95672 1.000 0.0300 c RU
H6 H Uiso 0.83794 -0.21965 0.79078 1.000 0.0370 c RU
H7 H Uiso 0.81794 -0.30084 0.88213 1.000 0.0410 c RU
H9 H Uiso 0.92387 0.05039 0.88128 1.000 0.0270 c RU
H10 H Uiso 0.95636 0.12660 0.78880 1.000 0.0270 c RU
H12 H Uiso 0.80226 -0.06548 0.61210 1.000 0.0270 c RU
H13 H Uiso 0.77731 -0.14342 0.70513 1.000 0.0270 c RU
H15 H Uiso 0.70620 0.15427 0.67582 1.000 0.0300 c RU
H16 H Uiso 0.64527 0.28961 0.67817 1.000 0.0320 c RU
H18 H Uiso 0.99186 0.34339 0.61580 1.000 0.0320 c RU
H19 H Uiso 1.05378 0.20834 0.61368 1.000 0.0310 c RU
H21 H Uiso 0.56057 0.38616 0.59708 1.000 0.0360 c RU
H22 H Uiso 0.48952 0.51895 0.58913 1.000 0.0370 c RU
H24 H Uiso 0.88465 0.60658 0.67891 1.000 0.0370 c RU
H25 H Uiso 0.95502 0.47374 0.68665 1.000 0.0370 c RU
H28 H Uiso 1.06920 -0.04501 0.62098 1.000 0.0290 c RU
H29 H Uiso 1.13426 -0.11429 0.51064 1.000 0.0290 c RU
H59A H Uiso 0.81191 -0.23538 1.21338 1.000 0.0640 c RU
H59B H Uiso 0.85451 -0.31567 1.16135 1.000 0.0640 c RU
H59C H Uiso 0.69735 -0.29081 1.14454 1.000 0.0640 c RU
H60A H Uiso 0.36203 0.74265 0.55822 1.000 0.1000 c RU
H60B H Uiso 0.51452 0.77143 0.55861 1.000 0.1000 c RU
H60C H Uiso 0.46810 0.78193 0.64018 1.000 0.1000 c RU
H30 H Uiso 0.46117 -0.14173 0.46450 1.000 0.0300 c RU
H31 H Uiso 0.38476 -0.07081 0.57021 1.000 0.0300 c RU
H35 H Uiso 0.14150 0.54621 0.50039 1.000 0.0430 c RU
H36 H Uiso 0.20587 0.41201 0.50265 1.000 0.0390 c RU
H38 H Uiso 0.27947 0.45567 0.74193 1.000 0.0390 c RU
H39 H Uiso 0.21886 0.59081 0.74004 1.000 0.0410 c RU
H41 H Uiso 0.19888 0.28596 0.50755 1.000 0.0310 c RU
H42 H Uiso 0.26085 0.15153 0.51033 1.000 0.0320 c RU
H44 H Uiso 0.45551 0.21491 0.74376 1.000 0.0270 c RU
H45 H Uiso 0.39319 0.34936 0.74069 1.000 0.0270 c RU
H47 H Uiso 0.21584 0.09800 0.70761 1.000 0.0300 c RU
H48 H Uiso 0.19833 0.03512 0.81218 1.000 0.0320 c RU
H50 H Uiso 0.55773 -0.07281 0.80806 1.000 0.0430 c RU
H51 H Uiso 0.57887 -0.00792 0.70583 1.000 0.0400 c RU
H53 H Uiso 0.15081 -0.07913 0.85966 1.000 0.0360 c RU
H54 H Uiso 0.13005 -0.15355 0.95680 1.000 0.0350 c RU
H56 H Uiso 0.54521 -0.14890 1.03311 1.000 0.0550 c RU
H57 H Uiso 0.56518 -0.07678 0.93540 1.000 0.0570 c RU
H61A H Uiso 0.07769 0.81825 0.73925 1.000 0.0980 c RU
H61B H Uiso 0.00377 0.79455 0.64650 1.000 0.0980 c RU
H61C H Uiso 0.16150 0.82709 0.67456 1.000 0.0980 c RU
H62A H Uiso 0.09114 -0.29489 1.11581 1.000 0.0960 c RU
H62B H Uiso 0.22119 -0.24495 1.17768 1.000 0.0960 c RU
H62C H Uiso 0.24270 -0.32643 1.11900 1.000 0.0960 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'
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 C59 115.83(17) . . yes
C26 O3 C60 116.0(2) . . yes
C11 N1 C14 118.75(16) . . yes
C11 N1 C27 120.20(16) . . yes
C14 N1 C27 120.42(16) . . yes
O1 C1 O2 122.6(2) . . yes
O1 C1 C2 113.14(18) . . yes
O2 C1 C2 124.2(2) . . yes
C1 C2 C3 122.33(19) . . no
C1 C2 C7 119.12(19) . . no
C3 C2 C7 118.53(19) . . no
C2 C3 C4 120.56(19) . . no
C3 C4 C5 121.57(19) . . no
C4 C5 C6 117.32(18) . . no
C4 C5 C8 121.86(18) . . no
C6 C5 C8 120.81(17) . . no
C5 C6 C7 121.1(2) . . no
C33 O6 C61 114.8(2) . . yes
C2 C7 C6 120.9(2) . . no
C5 C8 C9 122.08(17) . . no
C9 C8 C13 116.93(17) . . no
C58 O8 C62 115.2(2) . . yes
C5 C8 C13 120.98(17) . . no
C8 C9 C10 121.64(18) . . no
C9 C10 C11 120.73(18) . . no
C10 C11 C12 118.18(17) . . no
N1 C11 C10 120.68(17) . . yes
N1 C11 C12 121.15(17) . . yes
C11 C12 C13 120.75(18) . . no
C8 C13 C12 121.53(18) . . no
N1 C14 C19 120.58(18) . . yes
C15 C14 C19 118.77(19) . . no
N1 C14 C15 120.64(18) . . yes
C14 C15 C16 120.25(19) . . no
C15 C16 C17 121.58(19) . . no
C16 C17 C18 117.51(18) . . no
C18 C17 C20 121.79(18) . . no
C16 C17 C20 120.68(18) . . no
C17 C18 C19 121.30(19) . . no
C14 C19 C18 120.50(19) . . no
C21 C20 C25 118.27(19) . . no
C17 C20 C21 120.72(19) . . no
C17 C20 C25 120.99(19) . . no
C20 C21 C22 121.3(2) . . no
C21 C22 C23 119.85(19) . . no
C24 C23 C26 118.47(19) . . no
C22 C23 C24 119.51(19) . . no
C22 C23 C26 122.00(19) . . no
C23 C24 C25 120.3(2) . . no
C20 C25 C24 120.85(19) . . no
O4 C26 C23 124.1(2) . . yes
O3 C26 O4 123.4(2) . . yes
O3 C26 C23 112.51(18) . . yes
C28 C27 C29 117.88(18) . 2_756 no
N1 C27 C28 120.36(18) . . yes
N1 C27 C29 121.76(18) . 2_756 yes
C27 C28 C29 121.13(19) . . no
C27 C29 C28 120.98(19) 2_756 . no
C32 N2 C43 119.67(16) . . yes
C43 N2 C46 119.15(17) . . yes
C32 N2 C46 121.17(17) . . yes
C4 C3 H3 120.00 . . no
C2 C3 H3 120.00 . . no
C3 C4 H4 119.00 . . no
C5 C4 H4 119.00 . . no
C5 C6 H6 119.00 . . no
C7 C6 H6 119.00 . . no
C2 C7 H7 120.00 . . no
C6 C7 H7 120.00 . . no
C10 C9 H9 119.00 . . no
C8 C9 H9 119.00 . . no
C11 C10 H10 120.00 . . no
C9 C10 H10 120.00 . . no
C11 C12 H12 120.00 . . no
C13 C12 H12 120.00 . . no
C12 C13 H13 119.00 . . no
C8 C13 H13 119.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C17 C16 H16 119.00 . . no
C15 C16 H16 119.00 . . no
C19 C18 H18 119.00 . . no
C17 C18 H18 119.00 . . no
C14 C19 H19 120.00 . . no
C18 C19 H19 120.00 . . no
C22 C21 H21 119.00 . . no
C20 C21 H21 119.00 . . no
C23 C22 H22 120.00 . . no
C21 C22 H22 120.00 . . no
C23 C24 H24 120.00 . . no
C25 C24 H24 120.00 . . no
C24 C25 H25 120.00 . . no
C20 C25 H25 120.00 . . no
C27 C28 H28 119.00 . . no
C29 C28 H28 119.00 . . no
C28 C29 H29 120.00 . . no
C27 C29 H29 120.00 2_756 . no
O1 C59 H59C 109.00 . . no
H59A C59 H59B 109.00 . . no
H59A C59 H59C 110.00 . . no
O1 C59 H59A 109.00 . . no
O1 C59 H59B 109.00 . . no
H59B C59 H59C 109.00 . . no
H60A C60 H60C 109.00 . . no
H60B C60 H60C 109.00 . . no
O3 C60 H60A 109.00 . . no
O3 C60 H60B 110.00 . . no
O3 C60 H60C 109.00 . . no
H60A C60 H60B 110.00 . . no
C31 C30 C32 121.35(19) . 2_656 no
C30 C31 C32 120.59(19) . . no
N2 C32 C31 121.16(18) . . yes
N2 C32 C30 120.78(18) . 2_656 yes
C30 C32 C31 118.06(18) 2_656 . no
O5 C33 O6 122.7(2) . . yes
O5 C33 C34 125.4(2) . . yes
O6 C33 C34 111.89(19) . . yes
C33 C34 C35 119.0(2) . . no
C33 C34 C39 122.4(2) . . no
C35 C34 C39 118.6(2) . . no
C34 C35 C36 120.8(2) . . no
C35 C36 C37 121.1(2) . . no
C36 C37 C38 117.72(19) . . no
C36 C37 C40 121.08(18) . . no
C38 C37 C40 121.20(18) . . no
C37 C38 C39 121.4(2) . . no
C34 C39 C38 120.3(2) . . no
C37 C40 C41 121.47(17) . . no
C37 C40 C45 121.40(17) . . no
C41 C40 C45 117.13(18) . . no
C40 C41 C42 121.26(19) . . no
C41 C42 C43 120.76(19) . . no
N2 C43 C42 121.09(18) . . yes
N2 C43 C44 120.14(18) . . yes
C42 C43 C44 118.76(19) . . no
C43 C44 C45 120.12(18) . . no
C40 C45 C44 121.96(18) . . no
N2 C46 C47 120.89(18) . . yes
N2 C46 C51 121.12(18) . . yes
C47 C46 C51 117.99(19) . . no
C46 C47 C48 120.70(19) . . no
C47 C48 C49 121.81(19) . . no
C48 C49 C50 116.78(19) . . no
C48 C49 C52 121.76(19) . . no
C50 C49 C52 121.45(19) . . no
C49 C50 C51 121.9(2) . . no
C46 C51 C50 120.78(19) . . no
C49 C52 C53 122.09(19) . . no
C49 C52 C57 120.67(19) . . no
C53 C52 C57 117.2(2) . . no
C52 C53 C54 121.8(2) . . no
C53 C54 C55 119.75(19) . . no
C54 C55 C56 119.0(2) . . no
C54 C55 C58 122.62(19) . . no
C56 C55 C58 118.4(2) . . no
C55 C56 C57 120.9(2) . . no
C52 C57 C56 121.3(2) . . no
O7 C58 O8 123.0(2) . . yes
O7 C58 C55 124.6(2) . . yes
O8 C58 C55 112.48(19) . . yes
C31 C30 H30 119.00 . . no
C32 C30 H30 119.00 2_656 . no
C30 C31 H31 120.00 . . no
C32 C31 H31 120.00 . . no
C34 C35 H35 120.00 . . no
C36 C35 H35 120.00 . . no
C35 C36 H36 119.00 . . no
C37 C36 H36 119.00 . . no
C37 C38 H38 119.00 . . no
C39 C38 H38 119.00 . . no
C34 C39 H39 120.00 . . no
C38 C39 H39 120.00 . . no
C40 C41 H41 119.00 . . no
C42 C41 H41 119.00 . . no
C41 C42 H42 120.00 . . no
C43 C42 H42 120.00 . . no
C43 C44 H44 120.00 . . no
C45 C44 H44 120.00 . . no
C40 C45 H45 119.00 . . no
C44 C45 H45 119.00 . . no
C46 C47 H47 120.00 . . no
C48 C47 H47 120.00 . . no
C47 C48 H48 119.00 . . no
C49 C48 H48 119.00 . . no
C49 C50 H50 119.00 . . no
C51 C50 H50 119.00 . . no
C46 C51 H51 120.00 . . no
C50 C51 H51 120.00 . . no
C52 C53 H53 119.00 . . no
C54 C53 H53 119.00 . . no
C53 C54 H54 120.00 . . no
C55 C54 H54 120.00 . . no
C55 C56 H56 120.00 . . no
C57 C56 H56 120.00 . . no
C52 C57 H57 119.00 . . no
C56 C57 H57 119.00 . . no
O6 C61 H61A 109.00 . . no
O6 C61 H61B 109.00 . . no
O6 C61 H61C 109.00 . . no
H61A C61 H61B 110.00 . . no
H61A C61 H61C 109.00 . . no
H61B C61 H61C 109.00 . . no
O8 C62 H62A 109.00 . . no
O8 C62 H62B 110.00 . . no
O8 C62 H62C 110.00 . . no
H62A C62 H62B 109.00 . . no
H62A C62 H62C 109.00 . . no
H62B C62 H62C 109.00 . . 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
O1 C1 1.330(3) . yes
O1 C59 1.443(3) . yes
O2 C1 1.213(3) . yes
O3 C26 1.338(3) . yes
O3 C60 1.441(3) . yes
O4 C26 1.207(3) . yes
N1 C11 1.416(3) . yes
N1 C14 1.425(3) . yes
N1 C27 1.426(3) . yes
C1 C2 1.476(3) . no
C2 C3 1.395(3) . no
C2 C7 1.391(3) . no
C3 C4 1.378(3) . no
C4 C5 1.397(3) . no
C5 C6 1.405(3) . no
C5 C8 1.478(3) . no
O5 C33 1.186(3) . yes
C6 C7 1.378(3) . no
O6 C61 1.447(3) . yes
O6 C33 1.334(3) . yes
O7 C58 1.211(3) . yes
C8 C9 1.405(3) . no
O8 C58 1.340(3) . yes
O8 C62 1.441(4) . yes
C8 C13 1.400(3) . no
C9 C10 1.377(3) . no
C10 C11 1.396(3) . no
C11 C12 1.396(3) . no
C12 C13 1.381(3) . no
C14 C15 1.393(3) . no
C14 C19 1.392(3) . no
C15 C16 1.382(3) . no
C16 C17 1.393(3) . no
C17 C20 1.481(3) . no
C17 C18 1.398(3) . no
C18 C19 1.380(3) . no
C20 C25 1.397(3) . no
C20 C21 1.395(3) . no
C21 C22 1.386(3) . no
C22 C23 1.392(3) . no
C23 C24 1.393(3) . no
C23 C26 1.483(3) . no
C24 C25 1.384(3) . no
C27 C28 1.397(3) . no
C27 C29 1.389(3) 2_756 no
C28 C29 1.385(3) . no
N2 C46 1.416(3) . yes
N2 C43 1.423(3) . yes
N2 C32 1.424(3) . yes
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
C25 H25 0.9500 . no
C28 H28 0.9500 . no
C29 H29 0.9500 . no
C59 H59B 0.9800 . no
C59 H59C 0.9800 . no
C59 H59A 0.9800 . no
C60 H60C 0.9800 . no
C60 H60A 0.9800 . no
C60 H60B 0.9800 . no
C30 C31 1.385(3) . no
C30 C32 1.394(3) 2_656 no
C31 C32 1.391(3) . no
C33 C34 1.484(3) . no
C34 C35 1.387(3) . no
C34 C39 1.390(3) . no
C35 C36 1.382(3) . no
C36 C37 1.389(3) . no
C37 C38 1.394(3) . no
C37 C40 1.483(3) . no
C38 C39 1.384(3) . no
C40 C41 1.403(3) . no
C40 C45 1.399(3) . no
C41 C42 1.381(3) . no
C42 C43 1.395(3) . no
C43 C44 1.393(3) . no
C44 C45 1.383(3) . no
C46 C47 1.395(3) . no
C46 C51 1.399(3) . no
C47 C48 1.379(3) . no
C48 C49 1.399(3) . no
C49 C50 1.399(3) . no
C49 C52 1.482(3) . no
C50 C51 1.374(3) . no
C52 C53 1.394(3) . no
C52 C57 1.402(3) . no
C53 C54 1.386(3) . no
C54 C55 1.395(3) . no
C55 C56 1.388(3) . no
C55 C58 1.480(3) . no
C56 C57 1.372(4) . no
C30 H30 0.9500 . no
C31 H31 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 0.9500 . 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 0.9500 . no
C57 H57 0.9500 . no
C61 H61A 0.9800 . no
C61 H61B 0.9800 . no
C61 H61C 0.9800 . no
C62 H62A 0.9800 . no
C62 H62B 0.9800 . no
C62 H62C 0.9800 . 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
C13 H13 O4 0.9500 2.3600 3.285(2) 166.00 1_545 yes
C44 H44 O7 0.9500 2.4800 3.384(3) 160.00 2_657 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
C59 O1 C1 O2 -4.4(3) . . . no
C59 O1 C1 C2 175.8(2) . . . no
C60 O3 C26 O4 -0.2(3) . . . no
C60 O3 C26 C23 -178.3(2) . . . no
C14 N1 C11 C10 -43.7(3) . . . no
C14 N1 C11 C12 136.52(19) . . . no
C27 N1 C11 C10 145.36(19) . . . no
C27 N1 C11 C12 -34.4(3) . . . no
C11 N1 C14 C15 -39.0(3) . . . no
C11 N1 C14 C19 141.95(19) . . . no
C27 N1 C14 C15 131.9(2) . . . no
C27 N1 C14 C19 -47.1(3) . . . no
C11 N1 C27 C28 -34.2(3) . . . no
C11 N1 C27 C29 146.02(19) . . 2_756 no
C14 N1 C27 C28 154.99(19) . . . no
C14 N1 C27 C29 -24.8(3) . . 2_756 no
O1 C1 C2 C3 -6.1(3) . . . no
O1 C1 C2 C7 175.66(19) . . . no
O2 C1 C2 C3 174.1(2) . . . no
O2 C1 C2 C7 -4.1(3) . . . no
C1 C2 C3 C4 -177.97(19) . . . no
C7 C2 C3 C4 0.3(3) . . . no
C1 C2 C7 C6 178.67(19) . . . no
C3 C2 C7 C6 0.4(3) . . . no
C2 C3 C4 C5 -0.1(3) . . . no
C3 C4 C5 C6 -0.7(3) . . . no
C3 C4 C5 C8 -179.97(19) . . . no
C4 C5 C6 C7 1.3(3) . . . no
C8 C5 C6 C7 -179.40(19) . . . no
C4 C5 C8 C9 19.7(3) . . . no
C4 C5 C8 C13 -161.30(19) . . . no
C6 C5 C8 C9 -159.61(19) . . . no
C6 C5 C8 C13 19.4(3) . . . no
C5 C6 C7 C2 -1.2(3) . . . no
C61 O6 C33 C34 -179.6(2) . . . no
C61 O6 C33 O5 -1.3(4) . . . no
C13 C8 C9 C10 -3.9(3) . . . no
C5 C8 C9 C10 175.15(18) . . . no
C62 O8 C58 O7 -0.2(4) . . . no
C5 C8 C13 C12 -176.43(18) . . . no
C9 C8 C13 C12 2.7(3) . . . no
C62 O8 C58 C55 179.1(2) . . . no
C8 C9 C10 C11 0.7(3) . . . no
C9 C10 C11 N1 -176.06(18) . . . no
C9 C10 C11 C12 3.7(3) . . . no
N1 C11 C12 C13 174.81(18) . . . no
C10 C11 C12 C13 -5.0(3) . . . no
C11 C12 C13 C8 1.8(3) . . . no
N1 C14 C15 C16 -176.09(18) . . . no
C19 C14 C15 C16 3.0(3) . . . no
C15 C14 C19 C18 -3.1(3) . . . no
N1 C14 C19 C18 175.99(18) . . . no
C14 C15 C16 C17 -0.5(3) . . . no
C15 C16 C17 C18 -1.9(3) . . . no
C15 C16 C17 C20 176.13(19) . . . no
C20 C17 C18 C19 -176.21(19) . . . no
C16 C17 C20 C21 -36.7(3) . . . no
C16 C17 C20 C25 144.9(2) . . . no
C16 C17 C18 C19 1.8(3) . . . no
C18 C17 C20 C21 141.3(2) . . . no
C18 C17 C20 C25 -37.2(3) . . . no
C17 C18 C19 C14 0.7(3) . . . no
C25 C20 C21 C22 0.2(3) . . . no
C17 C20 C25 C24 178.3(2) . . . no
C21 C20 C25 C24 -0.1(3) . . . no
C17 C20 C21 C22 -178.3(2) . . . no
C20 C21 C22 C23 0.2(3) . . . no
C21 C22 C23 C26 177.6(2) . . . no
C21 C22 C23 C24 -0.5(3) . . . no
C26 C23 C24 C25 -177.7(2) . . . no
C22 C23 C26 O3 3.1(3) . . . no
C22 C23 C26 O4 -175.0(2) . . . no
C24 C23 C26 O3 -178.75(19) . . . no
C22 C23 C24 C25 0.5(3) . . . no
C24 C23 C26 O4 3.1(3) . . . no
C23 C24 C25 C20 -0.2(3) . . . no
N1 C27 C28 C29 179.21(18) . . . no
N1 C27 C29 C28 -179.22(18) . 2_756 2_756 no
C28 C27 C29 C28 1.0(3) . 2_756 2_756 no
C29 C27 C28 C29 -1.0(3) 2_756 . . no
C27 C28 C29 C27 1.0(3) . . 2_756 no
C43 N2 C32 C31 -148.15(19) . . . no
C43 N2 C32 C30 31.5(3) . . 2_656 no
C46 N2 C32 C31 30.6(3) . . . no
C46 N2 C32 C30 -149.74(19) . . 2_656 no
C32 N2 C43 C42 41.1(3) . . . no
C32 N2 C43 C44 -138.1(2) . . . no
C46 N2 C43 C42 -137.6(2) . . . no
C46 N2 C43 C44 43.2(3) . . . no
C32 N2 C46 C47 -138.8(2) . . . no
C32 N2 C46 C51 40.7(3) . . . no
C43 N2 C46 C47 40.0(3) . . . no
C43 N2 C46 C51 -140.6(2) . . . no
C32 C30 C31 C32 0.0(3) 2_656 . . no
C31 C30 C32 N2 179.73(18) . 2_656 2_656 no
C31 C30 C32 C31 0.0(3) . 2_656 2_656 no
C30 C31 C32 N2 179.73(18) . . . no
C30 C31 C32 C30 0.0(3) . . 2_656 no
O5 C33 C34 C35 -2.2(3) . . . no
O5 C33 C34 C39 179.8(2) . . . no
O6 C33 C34 C35 176.1(2) . . . no
O6 C33 C34 C39 -2.0(3) . . . no
C33 C34 C35 C36 -179.16(19) . . . no
C39 C34 C35 C36 -1.1(3) . . . no
C33 C34 C39 C38 178.5(2) . . . no
C35 C34 C39 C38 0.4(3) . . . no
C34 C35 C36 C37 0.6(3) . . . no
C35 C36 C37 C38 0.4(3) . . . no
C35 C36 C37 C40 179.52(19) . . . no
C36 C37 C38 C39 -1.1(3) . . . no
C40 C37 C38 C39 179.86(19) . . . no
C36 C37 C40 C41 -18.2(3) . . . no
C36 C37 C40 C45 162.69(19) . . . no
C38 C37 C40 C41 160.84(19) . . . no
C38 C37 C40 C45 -18.3(3) . . . no
C37 C38 C39 C34 0.6(3) . . . no
C37 C40 C41 C42 -179.88(19) . . . no
C45 C40 C41 C42 -0.7(3) . . . no
C37 C40 C45 C44 179.89(18) . . . no
C41 C40 C45 C44 0.8(3) . . . no
C40 C41 C42 C43 0.0(3) . . . no
C41 C42 C43 N2 -178.52(19) . . . no
C41 C42 C43 C44 0.7(3) . . . no
N2 C43 C44 C45 178.53(18) . . . no
C42 C43 C44 C45 -0.7(3) . . . no
C43 C44 C45 C40 0.0(3) . . . no
N2 C46 C47 C48 178.07(19) . . . no
C51 C46 C47 C48 -1.4(3) . . . no
N2 C46 C51 C50 -177.3(2) . . . no
C47 C46 C51 C50 2.2(3) . . . no
C46 C47 C48 C49 -0.8(3) . . . no
C47 C48 C49 C50 2.1(3) . . . no
C47 C48 C49 C52 -177.3(2) . . . no
C48 C49 C50 C51 -1.3(3) . . . no
C52 C49 C50 C51 178.1(2) . . . no
C48 C49 C52 C53 30.0(3) . . . no
C48 C49 C52 C57 -151.1(2) . . . no
C50 C49 C52 C53 -149.3(2) . . . no
C50 C49 C52 C57 29.6(3) . . . no
C49 C50 C51 C46 -0.9(3) . . . no
C49 C52 C53 C54 177.1(2) . . . no
C57 C52 C53 C54 -1.9(3) . . . no
C49 C52 C57 C56 -177.6(2) . . . no
C53 C52 C57 C56 1.3(4) . . . no
C52 C53 C54 C55 1.0(3) . . . no
C53 C54 C55 C56 0.4(3) . . . no
C53 C54 C55 C58 -178.4(2) . . . no
C54 C55 C56 C57 -0.9(4) . . . no
C58 C55 C56 C57 178.0(2) . . . no
C54 C55 C58 O7 180.0(2) . . . no
C54 C55 C58 O8 0.8(3) . . . no
C56 C55 C58 O7 1.2(4) . . . no
C56 C55 C58 O8 -178.0(2) . . . no
C55 C56 C57 C52 0.0(4) . . . no
