#------------------------------------------------------------------------------
#$Date: 2026-04-25 01:25:24 +0200 (Sat, 25 Apr 2026) $
#$Revision: 305626 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251916.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_7251916
loop_
_publ_author_name
'Sheng, Jiajia'
'Guo, Yanan'
'Zhang, Guoshi'
'Wang, Wenjing'
'Su, Kongzhao'
'Yuan, Daqiang'
_publ_section_title
;
 Robust ditopic enaminone-and hydrazone-linked aminefunctionalized porous
 organic cage for effective permanganate capture and conversion
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE01205H
_journal_year                    2026
_chemical_formula_sum            'C186 H204 N24 O30'
_chemical_formula_weight         3255.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5106(3)
_cell_length_b                   40.0760(5)
_cell_length_c                   38.3715(5)
_cell_measurement_reflns_used    35099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5090
_cell_measurement_theta_min      2.1960
_cell_volume                     31350.5(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108932
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.426
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_description       block
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         28023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3696
_refine_ls_wR_factor_ref         0.3860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18237
_reflns_number_total             28023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01205h2.cif
_cod_data_source_block           DPOC-1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7251916
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10A O 0.28363(11) 0.90441(5) 0.62888(5) 0.0677(5) Uani 1 1 d . . . . .
H10A H 0.274305 0.887549 0.641290 0.081 Uiso 1 1 d R U . . .
O1 O 0.26800(12) 0.64135(5) 0.74226(6) 0.0715(6) Uani 1 1 d . . . . .
O7A O 0.21505(11) 0.58560(6) 0.71819(6) 0.0733(6) Uani 1 1 d . . . . .
H7A1 H 0.220646 0.597542 0.736898 0.088 Uiso 1 1 d R U . . .
O8A O 0.28458(12) 0.50462(6) 0.63942(5) 0.0722(6) Uani 1 1 d . . . . .
H8A2 H 0.247587 0.506490 0.626642 0.087 Uiso 1 1 d R U . . .
O9A O 0.06273(12) 0.90837(6) 0.57582(6) 0.0770(6) Uani 1 1 d . . . . .
H9A1 H 0.032094 0.916859 0.561450 0.092 Uiso 1 1 d R U . . .
O12 O 0.48278(12) 0.90595(6) 0.49073(6) 0.0757(6) Uani 1 1 d . . . . .
O6A O 0.38694(13) 0.50141(8) 0.60088(6) 0.0895(7) Uani 1 1 d . . . . .
H6A1 H 0.357131 0.492275 0.611784 0.107 Uiso 1 1 d R U . . .
O11A O 0.39949(13) 0.89765(6) 0.60067(7) 0.0873(7) Uani 1 1 d . . . . .
H11A H 0.375373 0.904222 0.616330 0.105 Uiso 1 1 d R U . . .
O13 O 0.27701(14) 0.82051(7) 0.68123(7) 0.0882(7) Uani 1 1 d . . . . .
O5 O 0.58564(12) 0.55992(7) 0.59569(6) 0.0813(7) Uani 1 1 d . . . . .
O2A O 0.45450(13) 0.70567(6) 0.72515(9) 0.0976(8) Uani 1 1 d . . . . .
H2A1 H 0.496038 0.708388 0.724863 0.117 Uiso 1 1 d R U . . .
O15 O 0.35250(13) 0.50848(8) 0.43573(6) 0.0903(7) Uani 1 1 d . . . . .
O4A O 0.63993(14) 0.61394(7) 0.61968(7) 0.0934(8) Uani 1 1 d . . . . .
H4A1 H 0.647891 0.593490 0.614867 0.112 Uiso 1 1 d R U . . .
N4 N 0.19601(14) 0.86208(6) 0.64308(7) 0.0692(7) Uani 1 1 d . . . . .
O3A O 0.56806(13) 0.69763(6) 0.69437(8) 0.0937(8) Uani 1 1 d . . . . .
H3A1 H 0.571933 0.712548 0.678608 0.112 Uiso 1 1 d R U . . .
N12 N 0.17435(15) 0.53526(8) 0.62826(7) 0.0766(7) Uani 1 1 d . . . . .
N3 N 0.17388(15) 0.83395(7) 0.65876(8) 0.0769(7) Uani 1 1 d . . . . .
H3 H 0.132692 0.829391 0.657277 0.092 Uiso 1 1 calc R U . . .
N11 N 0.11996(14) 0.54336(8) 0.60693(7) 0.0772(8) Uani 1 1 d . . . . .
H11 H 0.091934 0.557214 0.613734 0.093 Uiso 1 1 calc R U . . .
N1 N 0.25981(15) 0.70145(7) 0.72381(8) 0.0784(8) Uani 1 1 d . . . . .
H1 H 0.242674 0.682861 0.729317 0.094 Uiso 1 1 calc R U . . .
C48 C 0.23597(16) 0.91856(7) 0.60611(7) 0.0599(7) Uani 1 1 d . . . . .
C47 C 0.17170(16) 0.90627(7) 0.60224(8) 0.0626(7) Uani 1 1 d . . . . .
C49 C 0.25496(16) 0.94583(7) 0.58554(7) 0.0629(7) Uani 1 1 d . . . . .
C60 C 0.40646(16) 0.94748(7) 0.50546(8) 0.0632(7) Uani 1 1 d . . . . .
N9 N 0.51381(15) 0.54340(9) 0.54184(7) 0.0832(8) Uani 1 1 d . . . . .
H9X H 0.546778 0.553641 0.552780 0.100 Uiso 1 1 calc R U . . .
C6 C 0.37309(17) 0.61587(8) 0.75366(8) 0.0653(8) Uani 1 1 d . . . . .
C37 C 0.26306(17) 0.56475(8) 0.70983(7) 0.0648(8) Uani 1 1 d . . . . .
C36 C 0.24828(16) 0.54559(8) 0.67906(7) 0.0633(7) Uani 1 1 d . . . . .
C46 C 0.12416(16) 0.92107(7) 0.57784(8) 0.0630(7) Uani 1 1 d . . . . .
C50 C 0.20548(16) 0.95874(7) 0.56139(8) 0.0629(8) Uani 1 1 d . . . . .
H50 H 0.216614 0.976113 0.547106 0.075 Uiso 1 1 calc R U . . .
C45 C 0.14131(16) 0.94773(7) 0.55706(7) 0.0622(7) Uani 1 1 d . . . . .
C1 C 0.33173(17) 0.64351(8) 0.74356(8) 0.0654(8) Uani 1 1 d . . . . .
C61 C 0.36908(16) 0.95899(7) 0.52965(8) 0.0635(7) Uani 1 1 d . . . . .
H61 H 0.344256 0.978086 0.524208 0.076 Uiso 1 1 calc R U . . .
C38 C 0.32345(16) 0.56203(7) 0.73002(7) 0.0596(7) Uani 1 1 d . . . . .
N7 N 0.51631(16) 0.85976(7) 0.53390(9) 0.0848(8) Uani 1 1 d . . . . .
H7X H 0.518653 0.870135 0.514450 0.102 Uiso 1 1 calc R U . . .
C39 C 0.36843(17) 0.53968(8) 0.71911(7) 0.0644(7) Uani 1 1 d . . . . .
H39 H 0.409109 0.537847 0.732290 0.077 Uiso 1 1 calc R U . . .
C40 C 0.33993(17) 0.58350(8) 0.76271(7) 0.0635(7) Uani 1 1 d . . . . .
H40 H 0.298041 0.589732 0.770958 0.076 Uiso 1 1 calc R U . . .
C5 C 0.43965(17) 0.61961(8) 0.75381(8) 0.0652(8) Uani 1 1 d . . . . .
H5 H 0.465890 0.601064 0.759589 0.078 Uiso 1 1 calc R U . . .
C62 C 0.40973(16) 0.96378(8) 0.46956(8) 0.0635(7) Uani 1 1 d . . . . .
H62 H 0.452987 0.958751 0.462275 0.076 Uiso 1 1 calc R U . . .
C34 C 0.35583(17) 0.51975(7) 0.68929(8) 0.0655(8) Uani 1 1 d . . . . .
C35 C 0.29663(18) 0.52347(8) 0.66962(8) 0.0679(8) Uani 1 1 d . . . . .
C56 C 0.36502(16) 0.94396(7) 0.56290(8) 0.0636(7) Uani 1 1 d . . . . .
C57 C 0.40061(17) 0.91547(8) 0.57007(9) 0.0699(8) Uani 1 1 d . . . . .
C18 C 0.61852(18) 0.56042(8) 0.66888(9) 0.0714(8) Uani 1 1 d . . . . .
H18 H 0.650635 0.559497 0.651781 0.086 Uiso 1 1 calc R U . . .
C51 C 0.32351(17) 0.95921(7) 0.58966(8) 0.0657(8) Uani 1 1 d . . . . .
H51 H 0.343449 0.952101 0.612852 0.079 Uiso 1 1 calc R U . . .
C74 C 0.2191(2) 0.81347(9) 0.67674(9) 0.0729(9) Uani 1 1 d . . . . .
C75 C 0.15319(17) 0.87734(8) 0.62210(8) 0.0658(8) Uani 1 1 d . . . . .
H75 H 0.109950 0.869949 0.619493 0.079 Uiso 1 1 calc R U . . .
C01C C 0.18850(18) 0.55110(9) 0.65705(8) 0.0718(8) Uani 1 1 d . . . . .
H01C H 0.158852 0.566718 0.663870 0.086 Uiso 1 1 calc R U . . .
C23 C 0.55763(18) 0.54419(8) 0.65168(8) 0.0701(8) Uani 1 1 d . . . . .
C27 C 0.45373(18) 0.51352(8) 0.65498(8) 0.0689(8) Uani 1 1 d . . . . .
C59 C 0.44503(17) 0.91847(8) 0.51318(9) 0.0681(8) Uani 1 1 d . . . . .
C63 C 0.40272(18) 1.00175(8) 0.47021(8) 0.0706(8) Uani 1 1 d . . . . .
H63A H 0.436318 1.010815 0.487366 0.085 Uiso 1 1 calc R U . . .
H63B H 0.360415 1.007321 0.477731 0.085 Uiso 1 1 calc R U . . .
C28 C 0.51156(17) 0.52889(8) 0.66992(9) 0.0693(8) Uani 1 1 d . . . . .
H28 H 0.519561 0.528770 0.694248 0.083 Uiso 1 1 calc R U . . .
C26 C 0.44062(18) 0.51407(9) 0.61878(9) 0.0737(9) Uani 1 1 d . . . . .
C4 C 0.47095(17) 0.64928(8) 0.74590(9) 0.0706(8) Uani 1 1 d . . . . .
C91 C 0.39005(19) 0.52919(11) 0.42582(9) 0.0792(10) Uani 1 1 d . . . . .
C41 C 0.37913(19) 0.56448(8) 0.79300(8) 0.0731(9) Uani 1 1 d . . . . .
H41A H 0.422387 0.559602 0.786314 0.088 Uiso 1 1 calc R U . . .
H41B H 0.384818 0.578990 0.813335 0.088 Uiso 1 1 calc R U . . .
C64 C 0.4086(2) 1.01868(8) 0.43397(9) 0.0777(10) Uani 1 1 d . . . . .
H64 H 0.373277 1.009621 0.417363 0.093 Uiso 1 1 calc R U . . .
C17 C 0.58281(16) 0.60831(8) 0.70625(10) 0.0718(8) Uani 1 1 d . . . . .
H17 H 0.573887 0.592274 0.722591 0.086 Uiso 1 1 calc R U . . .
C2 C 0.36283(18) 0.67350(8) 0.73359(10) 0.0763(9) Uani 1 1 d . . . . .
C58 C 0.44130(18) 0.90191(8) 0.54599(10) 0.0743(9) Uani 1 1 d . . . . .
C24 C 0.54506(18) 0.54525(9) 0.61457(9) 0.0751(9) Uani 1 1 d . . . . .
C72 C 0.19101(18) 0.78270(9) 0.69056(10) 0.0761(9) Uani 1 1 d . . . . .
C3 C 0.43107(19) 0.67577(9) 0.73504(10) 0.0784(9) Uani 1 1 d . . . . .
C16 C 0.60689(17) 0.59766(8) 0.67569(10) 0.0750(9) Uani 1 1 d . . . . .
C29 C 0.40730(18) 0.49563(8) 0.67757(8) 0.0711(8) Uani 1 1 d . . . . .
H29 H 0.383393 0.478936 0.662503 0.085 Uiso 1 1 calc R U . . .
C25 C 0.48622(18) 0.53009(10) 0.59846(9) 0.0768(9) Uani 1 1 d . . . . .
N5 N 0.59736(19) 0.71028(9) 0.63237(11) 0.1050(11) Uani 1 1 d . . . . .
C67 C 0.3236(2) 0.70201(9) 0.72413(11) 0.0862(11) Uani 1 1 d . . . . .
H67 H 0.343838 0.721584 0.717998 0.103 Uiso 1 1 calc R U . . .
C7 C 0.54577(18) 0.65166(9) 0.74806(10) 0.0799(10) Uani 1 1 d . . . . .
H7 H 0.556381 0.675382 0.751280 0.096 Uiso 1 1 calc R U . . .
C12 C 0.57132(17) 0.64153(8) 0.71378(10) 0.0763(9) Uani 1 1 d . . . . .
C42 C 0.3481(2) 0.53187(8) 0.80353(8) 0.0798(10) Uani 1 1 d . . . . .
H42 H 0.350937 0.515985 0.784333 0.096 Uiso 1 1 calc R U . . .
C52 C 0.32556(19) 0.99787(8) 0.58951(9) 0.0735(9) Uani 1 1 d . . . . .
H52A H 0.369902 1.004974 0.586730 0.088 Uiso 1 1 calc R U . . .
H52B H 0.297215 1.005886 0.569352 0.088 Uiso 1 1 calc R U . . .
C19 C 0.65034(19) 0.54213(9) 0.70203(9) 0.0768(9) Uani 1 1 d . . . . .
H19A H 0.618367 0.541013 0.718837 0.092 Uiso 1 1 calc R U . . .
H19B H 0.659983 0.519408 0.695552 0.092 Uiso 1 1 calc R U . . .
C73 C 0.23648(18) 0.75681(9) 0.70049(9) 0.0775(9) Uani 1 1 d . . . . .
H73 H 0.280293 0.759338 0.696836 0.093 Uiso 1 1 calc R U . . .
C20 C 0.7127(2) 0.55752(10) 0.72005(10) 0.0836(10) Uani 1 1 d . . . . .
H20 H 0.700179 0.578151 0.731318 0.100 Uiso 1 1 calc R U . . .
C13 C 0.58234(19) 0.66472(9) 0.68809(12) 0.0825(10) Uani 1 1 d . . . . .
C15 C 0.61729(18) 0.62148(9) 0.65036(11) 0.0825(10) Uani 1 1 d . . . . .
C71 C 0.12640(19) 0.77826(10) 0.69646(11) 0.0889(11) Uani 1 1 d . . . . .
H71 H 0.095333 0.794349 0.688919 0.107 Uiso 1 1 calc R U . . .
N10 N 0.62507(16) 0.55517(10) 0.51266(9) 0.1038(12) Uani 1 1 d . . . . .
HM H 0.624700 0.552970 0.534928 0.125 Uiso 1 1 calc R U . . .
H10B H 0.661043 0.559950 0.504180 0.125 Uiso 1 1 calc R U . . .
C68 C 0.21622(19) 0.72815(9) 0.71539(11) 0.0827(10) Uani 1 1 d . . . . .
C84 C 0.4781(2) 0.87244(9) 0.55471(12) 0.0847(10) Uani 1 1 d . . . . .
H84 H 0.474403 0.862066 0.576084 0.102 Uiso 1 1 calc R U . . .
N6 N 0.60618(19) 0.73090(8) 0.60427(12) 0.1081(12) Uani 1 1 d . . . . .
H6 H 0.626092 0.723525 0.587241 0.130 Uiso 1 1 calc R U . . .
N2 N 0.13480(18) 0.69772(9) 0.74305(12) 0.1175(14) Uani 1 1 d . . . . .
H2A H 0.095196 0.695561 0.748109 0.141 Uiso 1 1 calc R U . . .
H2B H 0.163588 0.682719 0.749535 0.141 Uiso 1 1 calc R U . . .
C85 C 0.47269(18) 0.52972(10) 0.56137(9) 0.0786(9) Uani 1 1 d . . . . .
H85 H 0.434520 0.519732 0.550929 0.094 Uiso 1 1 calc R U . . .
C02F C 0.45128(17) 0.53941(11) 0.44724(9) 0.0804(10) Uani 1 1 d . . . . .
C69 C 0.15222(18) 0.72533(9) 0.72447(12) 0.0869(11) Uani 1 1 d . . . . .
C86 C 0.51031(18) 0.54330(11) 0.50493(9) 0.0824(10) Uani 1 1 d . . . . .
C66 C 0.4717(2) 1.01158(10) 0.41938(10) 0.0838(10) Uani 1 1 d . . . . .
H66A H 0.473645 1.024275 0.398305 0.126 Uiso 1 1 calc R U . . .
H66B H 0.474230 0.988217 0.414175 0.126 Uiso 1 1 calc R U . . .
H66C H 0.507713 1.017684 0.436276 0.126 Uiso 1 1 calc R U . . .
C65 C 0.3963(2) 1.05631(9) 0.43675(11) 0.0924(12) Uani 1 1 d . . . . .
H65A H 0.427956 1.065769 0.454283 0.139 Uiso 1 1 calc R U . . .
H65B H 0.352951 1.060022 0.443176 0.139 Uiso 1 1 calc R U . . .
H65C H 0.400347 1.066695 0.414546 0.139 Uiso 1 1 calc R U . . .
C90 C 0.45272(18) 0.53669(11) 0.48351(9) 0.0811(10) Uani 1 1 d . . . . .
H90 H 0.415112 0.530443 0.493380 0.097 Uiso 1 1 calc R U . . .
O14 O 0.5603(3) 0.77323(11) 0.63067(15) 0.179(2) Uani 1 1 d . . . . .
C87 C 0.56811(19) 0.55105(12) 0.49059(10) 0.0880(11) Uani 1 1 d . . . . .
C14 C 0.60520(19) 0.65559(9) 0.65642(12) 0.0875(11) Uani 1 1 d . . . . .
C89 C 0.50706(19) 0.55049(11) 0.43297(10) 0.0888(11) Uani 1 1 d . . . . .
H89 H 0.505157 0.554625 0.409032 0.107 Uiso 1 1 calc R U . . .
C22 C 0.7638(2) 0.56672(12) 0.69592(12) 0.0981(12) Uani 1 1 d . . . . .
H22A H 0.802289 0.575146 0.709598 0.147 Uiso 1 1 calc R U . . .
H22B H 0.746373 0.583547 0.679684 0.147 Uiso 1 1 calc R U . . .
H22C H 0.775070 0.547299 0.683221 0.147 Uiso 1 1 calc R U . . .
C8 C 0.5807(2) 0.63373(10) 0.78023(11) 0.0866(10) Uani 1 1 d . . . . .
H8A H 0.571801 0.609986 0.778365 0.104 Uiso 1 1 calc R U . . .
H8B H 0.563665 0.641869 0.801253 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4453(2) 0.47641(10) 0.70822(10) 0.0884(11) Uani 1 1 d . . . . .
H30A H 0.470131 0.492230 0.723544 0.106 Uiso 1 1 calc R U . . .
H30B H 0.414128 0.465502 0.721697 0.106 Uiso 1 1 calc R U . . .
C76 C 0.6129(2) 0.67925(10) 0.62890(13) 0.0954(12) Uani 1 1 d . . . . .
H76 H 0.629184 0.672156 0.608456 0.114 Uiso 1 1 calc R U . . .
C43 C 0.3895(3) 0.51780(11) 0.83588(10) 0.1073(15) Uani 1 1 d . . . . .
H43A H 0.390569 0.533590 0.854743 0.161 Uiso 1 1 calc R U . . .
H43B H 0.433314 0.513703 0.830378 0.161 Uiso 1 1 calc R U . . .
H43C H 0.370438 0.497276 0.842779 0.161 Uiso 1 1 calc R U . . .
C44 C 0.2770(2) 0.53513(10) 0.80885(10) 0.0955(13) Uani 1 1 d . . . . .
H44A H 0.260281 0.513770 0.814887 0.143 Uiso 1 1 calc R U . . .
H44B H 0.252778 0.543026 0.787621 0.143 Uiso 1 1 calc R U . . .
H44C H 0.272423 0.550692 0.827452 0.143 Uiso 1 1 calc R U . . .
C70 C 0.1075(2) 0.74990(10) 0.71362(12) 0.0933(12) Uani 1 1 d . . . . .
H70 H 0.063947 0.747450 0.717851 0.112 Uiso 1 1 calc R U . . .
C79 C 0.5515(2) 0.81068(11) 0.56740(14) 0.1057(13) Uani 1 1 d . . . . .
H79 H 0.522387 0.816103 0.583455 0.127 Uiso 1 1 calc R U . . .
C88 C 0.5651(2) 0.55536(12) 0.45419(10) 0.0919(12) Uani 1 1 d . . . . .
H88 H 0.602675 0.561558 0.444236 0.110 Uiso 1 1 calc R U . . .
C21 C 0.7419(2) 0.53441(13) 0.74883(11) 0.1053(14) Uani 1 1 d . . . . .
H21A H 0.756710 0.514307 0.738618 0.158 Uiso 1 1 calc R U . . .
H21B H 0.709163 0.529035 0.764016 0.158 Uiso 1 1 calc R U . . .
H21C H 0.778257 0.545234 0.762124 0.158 Uiso 1 1 calc R U . . .
C53 C 0.3050(2) 1.01370(10) 0.62160(10) 0.0913(11) Uani 1 1 d . . . . .
H53 H 0.265020 1.002501 0.627210 0.110 Uiso 1 1 calc R U . . .
C80 C 0.5551(2) 0.83052(12) 0.53942(13) 0.1013(13) Uani 1 1 d . . . . .
C78 C 0.5905(2) 0.78207(12) 0.57301(16) 0.1126(16) Uani 1 1 d . . . . .
C54 C 0.3560(3) 1.01043(14) 0.65310(11) 0.1234(18) Uani 1 1 d . . . . .
H54A H 0.356938 0.987824 0.661397 0.185 Uiso 1 1 calc R U . . .
H54B H 0.345035 1.025097 0.671361 0.185 Uiso 1 1 calc R U . . .
H54C H 0.398330 1.016314 0.646499 0.185 Uiso 1 1 calc R U . . .
C77 C 0.5835(3) 0.76269(13) 0.6036(2) 0.1233(19) Uani 1 1 d . . . . .
C55 C 0.2887(3) 1.05025(12) 0.61461(15) 0.1233(18) Uani 1 1 d . . . . .
H55A H 0.326072 1.061356 0.606924 0.185 Uiso 1 1 calc R U . . .
H55B H 0.277535 1.060538 0.635756 0.185 Uiso 1 1 calc R U . . .
H55C H 0.252252 1.051942 0.596749 0.185 Uiso 1 1 calc R U . . .
C81 C 0.6003(4) 0.82248(15) 0.51581(17) 0.149(3) Uani 1 1 d . . . . .
C31 C 0.4919(3) 0.45046(14) 0.69656(17) 0.133(2) Uani 1 1 d . . . . .
H31 H 0.522480 0.462561 0.683240 0.160 Uiso 1 1 calc R U . . .
C83 C 0.6343(4) 0.77621(17) 0.5511(2) 0.176(3) Uani 1 1 d . . . . .
H83 H 0.661291 0.757618 0.554799 0.211 Uiso 1 1 calc R U . . .
N8 N 0.5999(4) 0.84135(18) 0.4840(2) 0.246(5) Uani 1 1 d . . . . .
H8C H 0.626486 0.836257 0.468974 0.295 Uiso 1 1 calc R U . . .
H8D H 0.573110 0.857747 0.479951 0.295 Uiso 1 1 calc R U . . .
C33 C 0.4595(6) 0.42442(19) 0.6718(3) 0.210(4) Uani 1 1 d . . . . .
H33A H 0.434275 0.409471 0.684535 0.315 Uiso 1 1 calc R U . . .
H33B H 0.492581 0.412056 0.661452 0.315 Uiso 1 1 calc R U . . .
H33C H 0.431126 0.435220 0.653640 0.315 Uiso 1 1 calc R U . . .
C82 C 0.6416(5) 0.79687(19) 0.5227(2) 0.204(5) Uani 1 1 d . . . . .
H82 H 0.674812 0.792907 0.508568 0.244 Uiso 1 1 calc R U . . .
C32 C 0.5328(4) 0.4358(2) 0.7278(2) 0.197(4) Uani 1 1 d . . . . .
H32A H 0.554210 0.453368 0.741623 0.296 Uiso 1 1 calc R U . . .
H32B H 0.565264 0.421130 0.719890 0.296 Uiso 1 1 calc R U . . .
H32C H 0.505149 0.423383 0.741734 0.296 Uiso 1 1 calc R U . . .
C9 C 0.6560(4) 0.63965(18) 0.78323(18) 0.146(2) Uani 1 1 d . . . . .
H9 H 0.670404 0.633006 0.760717 0.175 Uiso 1 1 calc R U . . .
C10 C 0.6771(4) 0.6739(2) 0.7893(2) 0.189(3) Uani 1 1 d . . . . .
H10V H 0.665428 0.681189 0.811665 0.284 Uiso 1 1 calc R U . . .
H10Z H 0.655964 0.687898 0.771176 0.284 Uiso 1 1 calc R U . . .
H10C H 0.723772 0.675273 0.789198 0.284 Uiso 1 1 calc R U . . .
C11 C 0.6867(4) 0.6139(2) 0.8111(2) 0.178(3) Uani 1 1 d . . . . .
H11N H 0.730517 0.620702 0.819476 0.266 Uiso 1 1 calc R U . . .
H11B H 0.687706 0.592246 0.800583 0.266 Uiso 1 1 calc R U . . .
H11C H 0.660592 0.613106 0.830410 0.266 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C75 N4 N3 115.4(3) . . ?
C01C N12 N11 119.9(3) . . ?
C74 N3 N4 118.3(3) . . ?
N12 N11 C91 119.1(3) . 2_556 ?
C67 N1 C68 126.8(3) . . ?
O10A C48 C47 121.5(3) . . ?
O10A C48 C49 117.0(3) . . ?
C47 C48 C49 121.5(3) . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 C75 121.3(3) . . ?
C46 C47 C75 118.8(3) . . ?
C50 C49 C48 115.3(3) . . ?
C50 C49 C51 122.9(3) . . ?
C48 C49 C51 121.7(3) . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 C62 123.9(3) . . ?
C59 C60 C62 117.3(3) . . ?
C85 N9 C86 127.5(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C40 124.1(3) . . ?
C1 C6 C40 117.2(3) . . ?
O7A C37 C38 122.8(3) . . ?
O7A C37 C36 115.9(3) . . ?
C38 C37 C36 121.3(3) . . ?
C35 C36 C37 117.7(3) . . ?
C35 C36 C01C 121.9(3) . . ?
C37 C36 C01C 120.1(3) . . ?
O9A C46 C45 123.0(3) . . ?
O9A C46 C47 116.9(3) . . ?
C45 C46 C47 120.1(3) . . ?
C45 C50 C49 125.1(3) . . ?
C50 C45 C46 118.1(3) . . ?
C50 C45 C62 121.5(3) . 2_556 ?
C46 C45 C62 120.5(3) . 2_556 ?
O1 C1 C6 121.5(3) . . ?
O1 C1 C2 121.3(3) . . ?
C6 C1 C2 117.1(3) . . ?
C60 C61 C56 124.5(3) . . ?
C39 C38 C37 117.7(3) . . ?
C39 C38 C40 121.2(3) . . ?
C37 C38 C40 121.1(3) . . ?
C84 N7 C80 127.2(4) . . ?
C38 C39 C34 123.3(3) . . ?
C6 C40 C38 110.9(2) . . ?
C6 C40 C41 112.6(3) . . ?
C38 C40 C41 113.0(3) . . ?
C6 C5 C4 124.8(3) . . ?
C45 C62 C63 111.9(3) 2_556 . ?
C45 C62 C60 109.2(2) 2_556 . ?
C63 C62 C60 113.3(2) . . ?
C35 C34 C39 117.6(3) . . ?
C35 C34 C29 120.3(3) . . ?
C39 C34 C29 121.9(3) . . ?
C34 C35 O8A 118.0(3) . . ?
C34 C35 C36 122.4(3) . . ?
O8A C35 C36 119.6(3) . . ?
C57 C56 C61 116.9(3) . . ?
C57 C56 C51 121.5(3) . . ?
C61 C56 C51 121.6(3) . . ?
C56 C57 O11A 123.1(3) . . ?
C56 C57 C58 121.9(3) . . ?
O11A C57 C58 115.0(3) . . ?
C23 C18 C16 111.0(3) . . ?
C23 C18 C19 114.4(3) . . ?
C16 C18 C19 112.3(3) . . ?
C49 C51 C56 111.8(2) . . ?
C49 C51 C52 112.5(3) . . ?
C56 C51 C52 112.3(3) . . ?
O13 C74 N3 122.1(3) . . ?
O13 C74 C72 123.7(3) . . ?
N3 C74 C72 114.2(3) . . ?
N4 C75 C47 120.5(3) . . ?
N12 C01C C36 122.2(3) . . ?
C28 C23 C24 117.6(3) . . ?
C28 C23 C18 123.7(3) . . ?
C24 C23 C18 118.7(3) . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C29 120.6(3) . . ?
C28 C27 C29 121.6(3) . . ?
O12 C59 C60 121.9(3) . . ?
O12 C59 C58 119.3(3) . . ?
C60 C59 C58 118.7(3) . . ?
C62 C63 C64 113.6(3) . . ?
C23 C28 C27 125.7(3) . . ?
O6A C26 C27 124.7(3) . . ?
O6A C26 C25 116.2(3) . . ?
C27 C26 C25 119.1(3) . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C7 121.8(3) . . ?
C5 C4 C7 121.5(3) . . ?
O15 C91 N11 122.0(4) . 2_556 ?
O15 C91 C02F 122.7(3) . . ?
N11 C91 C02F 115.2(3) 2_556 . ?
C42 C41 C40 115.2(3) . . ?
C66 C64 C65 111.6(3) . . ?
C66 C64 C63 113.9(3) . . ?
C65 C64 C63 109.6(3) . . ?
C12 C17 C16 123.7(3) . . ?
C3 C2 C67 119.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C67 C2 C1 119.1(3) . . ?
C57 C58 C84 120.0(3) . . ?
C57 C58 C59 119.1(3) . . ?
C84 C58 C59 120.9(3) . . ?
O5 C24 C23 121.0(3) . . ?
O5 C24 C25 120.8(3) . . ?
C23 C24 C25 118.2(3) . . ?
C71 C72 C73 118.4(3) . . ?
C71 C72 C74 125.7(3) . . ?
C73 C72 C74 115.7(3) . . ?
O2A C3 C4 123.2(3) . . ?
O2A C3 C2 115.4(3) . . ?
C4 C3 C2 121.4(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C18 121.2(3) . . ?
C15 C16 C18 120.5(3) . . ?
C27 C29 C34 111.2(3) . . ?
C27 C29 C30 111.7(3) . . ?
C34 C29 C30 113.4(3) . . ?
C85 C25 C24 120.1(3) . . ?
C85 C25 C26 118.2(3) . . ?
C24 C25 C26 121.7(3) . . ?
C76 N5 N6 116.0(4) . . ?
N1 C67 C2 121.8(4) . . ?
C12 C7 C4 112.0(3) . . ?
C12 C7 C8 113.3(3) . . ?
C4 C7 C8 113.0(3) . . ?
C17 C12 C13 116.7(4) . . ?
C17 C12 C7 121.2(3) . . ?
C13 C12 C7 122.1(3) . . ?
C44 C42 C41 113.6(3) . . ?
C44 C42 C43 112.4(3) . . ?
C41 C42 C43 108.7(3) . . ?
C53 C52 C51 114.4(3) . . ?
C20 C19 C18 116.1(3) . . ?
C68 C73 C72 120.3(3) . . ?
C21 C20 C19 109.3(4) . . ?
C21 C20 C22 110.4(3) . . ?
C19 C20 C22 115.1(3) . . ?
O3A C13 C12 117.5(4) . . ?
O3A C13 C14 120.0(3) . . ?
C12 C13 C14 122.5(3) . . ?
O4A C15 C16 123.3(3) . . ?
O4A C15 C14 116.4(3) . . ?
C16 C15 C14 120.3(4) . . ?
C72 C71 C70 120.4(3) . . ?
C73 C68 C69 120.6(3) . . ?
C73 C68 N1 121.3(3) . . ?
C69 C68 N1 118.1(3) . . ?
N7 C84 C58 121.8(4) . . ?
C77 N6 N5 120.1(4) . . ?
N9 C85 C25 120.1(4) . . ?
C90 C02F C89 119.3(4) . . ?
C90 C02F C91 117.2(3) . . ?
C89 C02F C91 123.5(3) . . ?
C70 C69 N2 121.7(4) . . ?
C70 C69 C68 118.6(3) . . ?
N2 C69 C68 119.7(3) . . ?
C90 C86 C87 120.9(3) . . ?
C90 C86 N9 122.8(3) . . ?
C87 C86 N9 116.3(3) . . ?
C86 C90 C02F 120.0(3) . . ?
N10 C87 C86 119.0(3) . . ?
N10 C87 C88 122.7(4) . . ?
C86 C87 C88 118.3(4) . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 C76 122.6(4) . . ?
C15 C14 C76 118.7(4) . . ?
C88 C89 C02F 120.4(3) . . ?
C7 C8 C9 111.1(4) . . ?
C31 C30 C29 113.6(4) . . ?
N5 C76 C14 120.6(4) . . ?
C69 C70 C71 121.1(4) . . ?
C80 C79 C78 121.8(5) . . ?
C89 C88 C87 120.7(4) . . ?
C52 C53 C54 113.0(4) . . ?
C52 C53 C55 110.0(4) . . ?
C54 C53 C55 110.1(4) . . ?
C79 C80 C81 118.5(4) . . ?
C79 C80 N7 121.9(4) . . ?
C81 C80 N7 119.5(4) . . ?
C83 C78 C79 117.7(5) . . ?
C83 C78 C77 124.4(5) . . ?
C79 C78 C77 117.7(5) . . ?
O14 C77 N6 117.3(5) . . ?
O14 C77 C78 125.2(5) . . ?
N6 C77 C78 117.4(6) . . ?
C82 C81 C80 119.8(5) . . ?
C82 C81 N8 121.1(5) . . ?
C80 C81 N8 119.0(5) . . ?
C32 C31 C30 110.4(5) . . ?
C32 C31 C33 113.4(6) . . ?
C30 C31 C33 114.3(6) . . ?
C78 C83 C82 122.3(5) . . ?
C81 C82 C83 119.4(5) . . ?
C10 C9 C8 115.6(6) . . ?
C10 C9 C11 115.0(7) . . ?
C8 C9 C11 105.7(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
O10A C48 1.362(3) . ?
O1 C1 1.305(4) . ?
O7A C37 1.357(4) . ?
O8A C35 1.382(4) . ?
O9A C46 1.353(4) . ?
O12 C59 1.319(4) . ?
O6A C26 1.332(4) . ?
O11A C57 1.377(4) . ?
O13 C74 1.215(4) . ?
O5 C24 1.302(4) . ?
O2A C3 1.360(4) . ?
O15 C91 1.221(4) . ?
O4A C15 1.347(5) . ?
N4 C75 1.280(4) . ?
N4 N3 1.378(4) . ?
O3A C13 1.378(4) . ?
N12 C01C 1.280(4) . ?
N12 N11 1.349(4) . ?
N3 C74 1.367(4) . ?
N11 C91 1.373(4) 2_556 ?
N1 C67 1.307(5) . ?
N1 C68 1.409(4) . ?
C48 C47 1.400(5) . ?
C48 C49 1.427(4) . ?
C47 C46 1.407(4) . ?
C47 C75 1.460(4) . ?
C49 C50 1.396(4) . ?
C49 C51 1.497(5) . ?
C60 C61 1.348(5) . ?
C60 C59 1.419(4) . ?
C60 C62 1.532(4) . ?
N9 C85 1.308(4) . ?
N9 C86 1.410(4) . ?
C6 C5 1.373(5) . ?
C6 C1 1.423(4) . ?
C6 C40 1.522(5) . ?
C37 C38 1.391(5) . ?
C37 C36 1.413(4) . ?
C36 C35 1.407(5) . ?
C36 C01C 1.428(5) . ?
C46 C45 1.401(4) . ?
C50 C45 1.381(5) . ?
C45 C62 1.523(4) 2_556 ?
C1 C2 1.432(5) . ?
C61 C56 1.422(4) . ?
C38 C39 1.383(4) . ?
C38 C40 1.528(4) . ?
N7 C84 1.283(5) . ?
N7 C80 1.420(5) . ?
C39 C34 1.396(4) . ?
C40 C41 1.541(4) . ?
C5 C4 1.400(5) . ?
C62 C63 1.529(4) . ?
C34 C35 1.366(5) . ?
C34 C29 1.535(5) . ?
C56 C57 1.367(5) . ?
C56 C51 1.531(5) . ?
C57 C58 1.419(5) . ?
C18 C23 1.496(5) . ?
C18 C16 1.538(5) . ?
C18 C19 1.549(4) . ?
C51 C52 1.550(4) . ?
C74 C72 1.483(5) . ?
C23 C28 1.380(5) . ?
C23 C24 1.420(5) . ?
C27 C26 1.386(5) . ?
C27 C28 1.402(5) . ?
C27 C29 1.534(5) . ?
C59 C58 1.433(5) . ?
C63 C64 1.564(5) . ?
C26 C25 1.434(5) . ?
C4 C3 1.377(5) . ?
C4 C7 1.531(5) . ?
C91 C02F 1.481(6) . ?
C41 C42 1.527(5) . ?
C64 C66 1.493(6) . ?
C64 C65 1.535(5) . ?
C17 C12 1.388(5) . ?
C17 C16 1.388(5) . ?
C2 C3 1.398(5) . ?
C2 C67 1.421(5) . ?
C58 C84 1.422(5) . ?
C24 C25 1.430(5) . ?
C72 C71 1.380(5) . ?
C72 C73 1.419(5) . ?
C16 C15 1.395(5) . ?
C29 C30 1.544(5) . ?
C25 C85 1.420(5) . ?
N5 C76 1.294(5) . ?
N5 N6 1.386(5) . ?
C7 C12 1.523(6) . ?
C7 C8 1.536(5) . ?
C12 C13 1.391(5) . ?
C42 C44 1.501(6) . ?
C42 C43 1.532(5) . ?
C52 C53 1.486(5) . ?
C19 C20 1.517(6) . ?
C73 C68 1.368(5) . ?
C20 C21 1.514(5) . ?
C20 C22 1.518(6) . ?
C13 C14 1.398(6) . ?
C15 C14 1.413(5) . ?
C71 C70 1.390(5) . ?
N10 C87 1.376(5) . ?
C68 C69 1.399(5) . ?
N6 C77 1.356(6) . ?
N2 C69 1.384(5) . ?
C02F C90 1.393(5) . ?
C02F C89 1.394(5) . ?
C69 C70 1.379(5) . ?
C86 C90 1.389(5) . ?
C86 C87 1.395(5) . ?
O14 C77 1.261(7) . ?
C87 C88 1.402(5) . ?
C14 C76 1.441(6) . ?
C89 C88 1.381(6) . ?
C8 C9 1.555(9) . ?
C30 C31 1.512(6) . ?
C79 C80 1.345(6) . ?
C79 C78 1.401(6) . ?
C53 C54 1.514(7) . ?
C53 C55 1.520(7) . ?
C80 C81 1.403(7) . ?
C78 C83 1.316(8) . ?
C78 C77 1.428(7) . ?
C81 C82 1.338(8) . ?
C81 N8 1.435(7) . ?
C31 C32 1.506(10) . ?
C31 C33 1.515(12) . ?
C83 C82 1.390(8) . ?
C9 C10 1.450(10) . ?
C9 C11 1.567(10) . ?
