#------------------------------------------------------------------------------
#$Date: 2021-09-24 01:20:06 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564710.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_1564710
loop_
_publ_author_name
'Yang, Miao'
'Qiu, Fenglei'
'M. El-Sayed, El-Sayed'
'Wang, Wenjing'
'du, shunfu'
'Su, Kongzhao'
'Yuan, Daqiang'
_publ_section_title
;
 Water-Stable Hydrazone-Linked Porous Organic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04531H
_journal_year                    2021
_chemical_formula_sum            'C152 H228 N28 O36'
_chemical_formula_weight         3023.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.171(4)
_cell_angle_beta                 107.534(5)
_cell_angle_gamma                119.643(6)
_cell_formula_units_Z            1
_cell_length_a                   17.5086(10)
_cell_length_b                   17.6121(9)
_cell_length_c                   19.7087(11)
_cell_measurement_reflns_used    7765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.1710
_cell_measurement_theta_min      4.3830
_cell_volume                     4822.4(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.957
_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  0.0683
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33627
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.292
_diffrn_reflns_theta_min         4.077
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         17278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.421
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.3635
_refine_ls_wR_factor_ref         0.3932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11983
_reflns_number_total             17278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04531h2.cif
_cod_data_source_block           HPOC-103
_cod_original_cell_volume        4822.4(5)
_cod_database_code               1564710
_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, -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_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
O5A O 0.7714(2) 0.4208(2) 0.08452(17) 0.0359(7) Uani 1 1 d . . . . .
H5AA H 0.827137 0.470477 0.099791 0.043 Uiso 1 1 d R U . . .
O3A O 0.6533(2) 0.0288(2) 0.20293(19) 0.0394(7) Uani 1 1 d . . . . .
H3AA H 0.708417 0.035768 0.220440 0.047 Uiso 1 1 d R U . . .
O1A O 0.4599(2) 0.1509(2) 0.41792(17) 0.0386(7) Uani 1 1 d . . . . .
H1AA H 0.490628 0.149333 0.460463 0.046 Uiso 1 1 d R U . . .
O7A O 0.5742(2) 0.53921(19) 0.29742(17) 0.0362(7) Uani 1 1 d . . . . .
H7AA H 0.606594 0.581564 0.338951 0.043 Uiso 1 1 d R U . . .
O2A O 0.5733(2) 0.0022(2) 0.30381(18) 0.0406(7) Uani 1 1 d . . . . .
H2AA H 0.576188 -0.022375 0.265749 0.049 Uiso 1 1 d R U . . .
O4A O 0.7801(2) 0.2747(2) 0.09971(18) 0.0414(8) Uani 1 1 d . . . . .
H4AA H 0.775179 0.310271 0.074065 0.050 Uiso 1 1 d R U . . .
O6A O 0.6711(2) 0.57591(19) 0.20822(19) 0.0398(7) Uani 1 1 d . . . . .
H6AA H 0.628674 0.578950 0.219360 0.048 Uiso 1 1 d R U . . .
O8A O 0.4696(3) 0.3119(2) 0.42283(18) 0.0431(8) Uani 1 1 d . . . . .
H8AA H 0.438407 0.256251 0.423832 0.052 Uiso 1 1 d R U . . .
O17 O 0.6836(3) -0.1211(2) -0.0542(2) 0.0519(9) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.1084(3) 0.4918(2) 0.0371(8) Uani 1 1 d . . . . .
O41 O 0.7947(4) 0.1243(5) 0.5762(3) 0.0980(17) Uani 1 1 d . . . . .
N5 N 0.8822(3) 0.5867(2) 0.1612(2) 0.0356(8) Uani 1 1 d . . . . .
O11 O 1.0389(3) 0.6116(2) 0.1417(2) 0.0574(10) Uani 1 1 d . . . . .
O12 O 0.7415(3) 0.7542(2) 0.4504(2) 0.0543(9) Uani 1 1 d . . . . .
O14 O 0.9533(3) 0.7970(3) 0.2678(2) 0.0596(10) Uani 1 1 d . . . . .
N2 N 0.6258(3) 0.1082(3) 0.5575(2) 0.0408(9) Uani 1 1 d . . . . .
H2 H 0.660021 0.085909 0.558604 0.049 Uiso 1 1 calc R U . . .
N6 N 0.9695(3) 0.6690(2) 0.1901(2) 0.0375(8) Uani 1 1 d . . . . .
H6 H 0.976215 0.716134 0.215139 0.045 Uiso 1 1 calc R U . . .
N7 N 0.6260(3) 0.5777(2) 0.4360(2) 0.0375(8) Uani 1 1 d . . . . .
N8 N 0.6766(3) 0.6425(3) 0.5030(2) 0.0417(9) Uani 1 1 d . . . . .
H8 H 0.671192 0.628249 0.542629 0.050 Uiso 1 1 calc R U . . .
O9 O 0.5763(3) 0.1736(3) 0.6236(2) 0.0660(11) Uani 1 1 d . . . . .
C6 C 0.4702(3) 0.0419(3) 0.2259(2) 0.0285(8) Uani 1 1 d . . . . .
O15 O 0.6517(4) 0.5519(3) 0.6111(2) 0.0697(12) Uani 1 1 d . . . . .
C19 C 0.5433(3) 0.3376(3) 0.0987(2) 0.0299(8) Uani 1 1 d . . . . .
H19 H 0.484227 0.282823 0.083579 0.036 Uiso 1 1 calc R U . . .
N3 N 0.8281(3) 0.1219(3) 0.2220(3) 0.0475(10) Uani 1 1 d . . . . .
C17 C 0.7215(3) 0.4989(3) 0.1487(2) 0.0309(9) Uani 1 1 d . . . . .
N10 N 0.9139(3) 0.8563(3) 0.3478(2) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.5193(3) 0.0766(3) 0.3606(2) 0.0308(9) Uani 1 1 d . . . . .
C8 C 0.5496(3) 0.0700(3) 0.1356(2) 0.0293(8) Uani 1 1 d . . . . .
C4 C 0.4136(3) 0.1195(3) 0.2874(2) 0.0304(9) Uani 1 1 d . . . . .
C20 C 0.5575(3) 0.4155(3) 0.1406(2) 0.0295(8) Uani 1 1 d . . . . .
C18 C 0.6482(3) 0.4958(3) 0.1661(2) 0.0305(9) Uani 1 1 d . . . . .
C3 C 0.4645(3) 0.1158(3) 0.3554(2) 0.0314(9) Uani 1 1 d . . . . .
C22 C 0.4715(3) 0.3835(3) 0.2264(2) 0.0295(8) Uani 1 1 d . . . . .
C21 C 0.4763(3) 0.4126(3) 0.1569(2) 0.0299(9) Uani 1 1 d . . . . .
H21 H 0.492493 0.475457 0.167573 0.036 Uiso 1 1 calc R U . . .
C1 C 0.5211(3) 0.0404(3) 0.2943(2) 0.0318(9) Uani 1 1 d . . . . .
C14 C 0.5936(3) 0.2520(3) 0.0302(2) 0.0294(8) Uani 1 1 d . . . . .
H14 H 0.641244 0.272981 0.008255 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4197(3) 0.0837(3) 0.2249(2) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.388173 0.087777 0.179459 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4155(3) 0.2642(3) 0.2891(2) 0.0310(9) Uani 1 1 d . . . . .
C9 C 0.6398(3) 0.0830(3) 0.1625(2) 0.0328(9) Uani 1 1 d . . . . .
O10 O 0.8747(4) 0.0254(3) 0.3027(3) 0.0747(13) Uani 1 1 d . . . . .
C23 C 0.4190(3) 0.2915(3) 0.2251(2) 0.0300(8) Uani 1 1 d . . . . .
H23 H 0.385091 0.246848 0.179673 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7021(3) 0.4195(3) 0.1037(2) 0.0300(8) Uani 1 1 d . . . . .
C34 C 0.2860(3) -0.1224(3) 0.1009(3) 0.0360(9) Uani 1 1 d . . . . .
H34 H 0.285944 -0.096171 0.146903 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4676(3) 0.3314(3) 0.3566(2) 0.0338(9) Uani 1 1 d . . . . .
C24 C 0.5220(3) 0.4486(3) 0.2952(2) 0.0323(9) Uani 1 1 d . . . . .
C12 C 0.5385(3) 0.1262(3) 0.0933(2) 0.0306(9) Uani 1 1 d . . . . .
H12 H 0.478471 0.117682 0.074183 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7008(3) 0.2074(3) 0.1084(2) 0.0326(9) Uani 1 1 d . . . . .
C41 C 0.3786(3) 0.3553(3) 0.0892(2) 0.0327(9) Uani 1 1 d . . . . .
H41A H 0.361006 0.292655 0.076426 0.039 Uiso 1 1 calc R U . . .
H41B H 0.330242 0.355478 0.103341 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6107(3) 0.1936(3) 0.0779(2) 0.0289(8) Uani 1 1 d . . . . .
C45 C 0.5752(3) 0.0764(3) 0.4322(3) 0.0368(10) Uani 1 1 d . . . . .
H45 H 0.613468 0.053460 0.434929 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6122(3) 0.3377(3) 0.0785(2) 0.0287(8) Uani 1 1 d . . . . .
C10 C 0.7168(3) 0.1525(3) 0.1500(2) 0.0337(9) Uani 1 1 d . . . . .
C7 C 0.4693(3) -0.0007(3) 0.1538(2) 0.0321(9) Uani 1 1 d . . . . .
H7 H 0.482228 -0.047766 0.162974 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5213(3) 0.4243(3) 0.3611(2) 0.0332(9) Uani 1 1 d . . . . .
C48 C 0.8128(3) 0.1718(3) 0.1831(3) 0.0411(10) Uani 1 1 d . . . . .
H48 H 0.863104 0.219987 0.176360 0.049 Uiso 1 1 calc R U . . .
C52 C 0.8155(3) 0.5840(3) 0.1774(2) 0.0346(9) Uani 1 1 d . . . . .
H52 H 0.826958 0.635711 0.207103 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5744(3) 0.4931(3) 0.4333(3) 0.0366(10) Uani 1 1 d . . . . .
H56 H 0.571038 0.476280 0.476210 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3713(3) -0.0479(3) 0.0885(2) 0.0353(9) Uani 1 1 d . . . . .
H33A H 0.358775 -0.001788 0.076846 0.042 Uiso 1 1 calc R U . . .
H33B H 0.375074 -0.074827 0.045438 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4951(3) 0.1984(3) -0.0343(2) 0.0330(9) Uani 1 1 d . . . . .
H37A H 0.488261 0.146376 -0.063584 0.040 Uiso 1 1 calc R U . . .
H37B H 0.446499 0.174874 -0.014000 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6255(4) 0.1440(3) 0.6222(3) 0.0451(12) Uani 1 1 d . . . . .
C28 C 0.3565(3) 0.1626(3) 0.2839(2) 0.0317(9) Uani 1 1 d . . . . .
H28 H 0.342356 0.159629 0.328410 0.038 Uiso 1 1 calc R U . . .
C57 C 0.7369(3) 0.7317(3) 0.5052(3) 0.0418(11) Uani 1 1 d . . . . .
C53 C 1.0446(3) 0.6751(3) 0.1788(3) 0.0394(10) Uani 1 1 d . . . . .
H53 H 1.060953 0.656165 0.223344 0.047 Uiso 1 1 calc R U . . .
N4 N 0.9189(3) 0.1413(4) 0.2512(3) 0.0568(12) Uani 1 1 d . . . . .
H4 H 0.965211 0.186870 0.245605 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4753(4) 0.2520(3) -0.0860(3) 0.0427(11) Uani 1 1 d . . . . .
H38 H 0.487449 0.306833 -0.055166 0.051 Uiso 1 1 calc R U . . .
N14 N 0.6859(4) -0.0907(4) 0.4119(3) 0.0659(14) Uani 1 1 d . . . . .
C54 C 1.1364(3) 0.7679(3) 0.2161(3) 0.0419(11) Uani 1 1 d . . . . .
H54A H 1.124142 0.809032 0.239621 0.050 Uiso 1 1 calc R U . . .
H54B H 1.159408 0.791975 0.178977 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1957(3) 0.0097(3) 0.2160(3) 0.0429(11) Uani 1 1 d . . . . .
H30 H 0.229347 -0.020535 0.212898 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2591(3) 0.1083(3) 0.2173(3) 0.0394(10) Uani 1 1 d . . . . .
H29A H 0.225568 0.138394 0.218294 0.047 Uiso 1 1 calc R U . . .
H29B H 0.269934 0.108895 0.171841 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3780(4) 0.3892(3) 0.0203(3) 0.0413(10) Uani 1 1 d . . . . .
H42 H 0.426982 0.388779 0.006255 0.050 Uiso 1 1 calc R U . . .
N11 N 0.6243(4) 0.4713(4) 0.6933(3) 0.0670(14) Uani 1 1 d . . . . .
C35 C 0.2927(4) -0.2042(3) 0.1096(3) 0.0454(11) Uani 1 1 d . . . . .
H35A H 0.239523 -0.247794 0.119351 0.068 Uiso 1 1 calc R U . . .
H35B H 0.351586 -0.184479 0.150192 0.068 Uiso 1 1 calc R U . . .
H35C H 0.291334 -0.232022 0.064627 0.068 Uiso 1 1 calc R U . . .
C47 C 0.6928(4) 0.1427(3) 0.6898(3) 0.0478(12) Uani 1 1 d . . . . .
H47A H 0.705733 0.097379 0.675838 0.057 Uiso 1 1 calc R U . . .
H47B H 0.663414 0.126140 0.725176 0.057 Uiso 1 1 calc R U . . .
C55 C 1.2131(3) 0.7632(3) 0.2742(3) 0.0424(11) Uani 1 1 d . . . . .
H55A H 1.223980 0.720652 0.251001 0.051 Uiso 1 1 calc R U . . .
H55B H 1.190974 0.741008 0.312205 0.051 Uiso 1 1 calc R U . . .
N13 N 0.8256(4) -0.0689(5) 0.0384(3) 0.0833(19) Uani 1 1 d . . . . .
C62 C 0.9740(4) 0.8453(3) 0.3280(3) 0.0459(11) Uani 1 1 d . . . . .
H62 H 1.037296 0.876511 0.362208 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1924(4) -0.1518(4) 0.0370(3) 0.0556(13) Uani 1 1 d . . . . .
H36A H 0.190137 -0.099174 0.031880 0.083 Uiso 1 1 calc R U . . .
H36B H 0.139057 -0.193956 0.047313 0.083 Uiso 1 1 calc R U . . .
H36C H 0.189388 -0.180662 -0.008313 0.083 Uiso 1 1 calc R U . . .
C39 C 0.5421(5) 0.2829(5) -0.1269(3) 0.0615(15) Uani 1 1 d . . . . .
H39A H 0.531312 0.230402 -0.158067 0.092 Uiso 1 1 calc R U . . .
H39B H 0.607537 0.319103 -0.091448 0.092 Uiso 1 1 calc R U . . .
H39C H 0.529562 0.318630 -0.157015 0.092 Uiso 1 1 calc R U . . .
C40 C 0.3712(5) 0.1972(4) -0.1402(3) 0.0620(15) Uani 1 1 d . . . . .
H40A H 0.359870 0.233175 -0.170698 0.093 Uiso 1 1 calc R U . . .
H40B H 0.330718 0.181048 -0.113245 0.093 Uiso 1 1 calc R U . . .
H40C H 0.357102 0.142784 -0.171165 0.093 Uiso 1 1 calc R U . . .
C43 C 0.4019(4) 0.4866(3) 0.0363(3) 0.0556(14) Uani 1 1 d . . . . .
H43A H 0.399224 0.505579 -0.008115 0.083 Uiso 1 1 calc R U . . .
H43B H 0.465250 0.526683 0.074504 0.083 Uiso 1 1 calc R U . . .
H43C H 0.356416 0.488927 0.052455 0.083 Uiso 1 1 calc R U . . .
C64 C 0.9443(4) 0.9179(3) 0.4190(3) 0.0501(12) Uani 1 1 d . . . . .
H64A H 1.009009 0.938698 0.449822 0.075 Uiso 1 1 calc R U . . .
H64B H 0.902852 0.886280 0.443144 0.075 Uiso 1 1 calc R U . . .
H64C H 0.941129 0.969378 0.410675 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2818(4) 0.3260(4) -0.0438(3) 0.0564(14) Uani 1 1 d . . . . .
H44A H 0.234088 0.331414 -0.033710 0.085 Uiso 1 1 calc R U . . .
H44B H 0.264810 0.264181 -0.049829 0.085 Uiso 1 1 calc R U . . .
H44C H 0.285264 0.342059 -0.088504 0.085 Uiso 1 1 calc R U . . .
C49 C 0.9342(4) 0.0847(4) 0.2902(3) 0.0507(12) Uani 1 1 d . . . . .
C58 C 0.7954(4) 0.7949(4) 0.5814(3) 0.0553(13) Uani 1 1 d . . . . .
H58A H 0.766863 0.767138 0.614957 0.066 Uiso 1 1 calc R U . . .
H58B H 0.796735 0.850679 0.582245 0.066 Uiso 1 1 calc R U . . .
C71 C 0.7408(4) -0.0788(4) 0.0077(4) 0.0605(15) Uani 1 1 d . . . . .
H71 H 0.725070 -0.049819 0.037567 0.073 Uiso 1 1 calc R U . . .
C65 C 0.6630(5) 0.5482(5) 0.6742(4) 0.0603(15) Uani 1 1 d . . . . .
H65 H 0.701619 0.603001 0.711977 0.072 Uiso 1 1 calc R U . . .
C51 C 1.0992(4) 0.1821(4) 0.3917(3) 0.0544(13) Uani 1 1 d . . . . .
H51A H 1.072745 0.159582 0.427617 0.065 Uiso 1 1 calc R U . . .
H51B H 1.100012 0.237044 0.388106 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8145(4) 0.8118(4) 0.2978(3) 0.0578(14) Uani 1 1 d . . . . .
H63A H 0.803255 0.856479 0.281628 0.087 Uiso 1 1 calc R U . . .
H63B H 0.774145 0.781273 0.323029 0.087 Uiso 1 1 calc R U . . .
H63C H 0.800271 0.767973 0.255403 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1762(5) 0.0028(4) 0.2866(4) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.149515 0.037614 0.293715 0.109 Uiso 1 1 calc R U . . .
H31B H 0.235161 0.026368 0.328591 0.109 Uiso 1 1 calc R U . . .
H31C H 0.131747 -0.059925 0.281823 0.109 Uiso 1 1 calc R U . . .
C50 C 1.0371(4) 0.1111(4) 0.3169(3) 0.0525(13) Uani 1 1 d . . . . .
H50A H 1.038586 0.057178 0.320354 0.063 Uiso 1 1 calc R U . . .
H50B H 1.062923 0.134596 0.280929 0.063 Uiso 1 1 calc R U . . .
C32 C 0.1026(4) -0.0390(4) 0.1471(5) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.067615 -0.011377 0.149500 0.114 Uiso 1 1 calc R U . . .
H32B H 0.064776 -0.102130 0.144750 0.114 Uiso 1 1 calc R U . . .
H32C H 0.116652 -0.034144 0.103641 0.114 Uiso 1 1 calc R U . . .
C73 C 0.8589(5) -0.1082(5) -0.0043(4) 0.0680(17) Uani 1 1 d . . . . .
H73A H 0.871044 -0.148996 0.018812 0.102 Uiso 1 1 calc R U . . .
H73B H 0.916849 -0.060316 -0.006029 0.102 Uiso 1 1 calc R U . . .
H73C H 0.810672 -0.141228 -0.053950 0.102 Uiso 1 1 calc R U . . .
C76 C 0.6240(5) -0.1517(5) 0.3370(4) 0.0688(17) Uani 1 1 d . . . . .
H76A H 0.653386 -0.127346 0.303570 0.103 Uiso 1 1 calc R U . . .
H76B H 0.563342 -0.157668 0.322222 0.103 Uiso 1 1 calc R U . . .
H76C H 0.614298 -0.210539 0.335829 0.103 Uiso 1 1 calc R U . . .
O18 O 0.8304(4) 0.0261(6) 0.4901(5) 0.152(4) Uani 1 1 d . . . . .
N12 N 1.0686(5) 0.3982(5) 0.0569(4) 0.094(2) Uani 1 1 d . . . . .
O13 O 0.9293(6) 0.3086(6) 0.6108(5) 0.138(3) Uani 1 1 d . . . . .
C75 C 0.6470(6) -0.1141(6) 0.4677(4) 0.079(2) Uani 1 1 d . . . . .
H75A H 0.636611 -0.171665 0.473026 0.119 Uiso 1 1 calc R U . . .
H75B H 0.587230 -0.118220 0.452784 0.119 Uiso 1 1 calc R U . . .
H75C H 0.691406 -0.067736 0.514354 0.119 Uiso 1 1 calc R U . . .
C66 C 0.5594(7) 0.3819(6) 0.6344(6) 0.097(3) Uani 1 1 d . . . . .
H66A H 0.557761 0.391593 0.586994 0.145 Uiso 1 1 calc R U . . .
H66B H 0.495992 0.353191 0.633596 0.145 Uiso 1 1 calc R U . . .
H66C H 0.582825 0.343284 0.644809 0.145 Uiso 1 1 calc R U . . .
C74 C 0.7714(6) -0.0253(7) 0.4274(6) 0.105(3) Uani 1 1 d . . . . .
H74 H 0.790932 -0.015410 0.388279 0.126 Uiso 1 1 calc R U . . .
C67 C 0.6379(7) 0.4713(8) 0.7684(5) 0.099(3) Uani 1 1 d . . . . .
H67A H 0.680113 0.532913 0.800202 0.148 Uiso 1 1 calc R U . . .
H67B H 0.665643 0.436944 0.782943 0.148 Uiso 1 1 calc R U . . .
H67C H 0.577246 0.444020 0.772585 0.148 Uiso 1 1 calc R U . . .
C70 C 0.9849(8) 0.4027(6) 0.0481(6) 0.102(3) Uani 1 1 d . . . . .
H70A H 0.940557 0.352608 0.060745 0.153 Uiso 1 1 calc R U . . .
H70B H 0.954243 0.399218 -0.002551 0.153 Uiso 1 1 calc R U . . .
H70C H 1.004976 0.459188 0.080292 0.153 Uiso 1 1 calc R U . . .
C68 C 1.0754(7) 0.3331(7) 0.0824(6) 0.104(3) Uani 1 1 d . . . . .
H68 H 1.024960 0.289757 0.092334 0.125 Uiso 1 1 calc R U . . .
O16 O 1.1473(8) 0.3276(10) 0.0935(7) 0.193(5) Uani 1 1 d . . . . .
N9 N 1.0420(8) 0.3169(7) 0.5712(6) 0.120(3) Uani 1 1 d . . . . .
C72 C 0.8841(9) -0.0263(13) 0.1179(7) 0.198(9) Uani 1 1 d . . . . .
H72A H 0.854262 -0.004308 0.140182 0.297 Uiso 1 1 calc R U . . .
H72B H 0.946603 0.023795 0.125534 0.297 Uiso 1 1 calc R U . . .
H72C H 0.889817 -0.070383 0.140408 0.297 Uiso 1 1 calc R U . . .
C61 C 1.1407(10) 0.3467(10) 0.5913(9) 0.152(5) Uani 1 1 d . . . . .
H61A H 1.180170 0.396029 0.636518 0.228 Uiso 1 1 calc R U . . .
H61B H 1.160142 0.367106 0.552301 0.228 Uiso 1 1 calc R U . . .
H61C H 1.147676 0.296928 0.598441 0.228 Uiso 1 1 calc R U . . .
C60 C 0.9845(12) 0.2629(12) 0.4926(8) 0.159(5) Uani 1 1 d . . . . .
H60A H 0.928945 0.265907 0.474221 0.239 Uiso 1 1 calc R U . . .
H60B H 0.964707 0.200564 0.488103 0.239 Uiso 1 1 calc R U . . .
H60C H 1.022348 0.287081 0.464181 0.239 Uiso 1 1 calc R U . . .
C69 C 1.1369(8) 0.4646(11) 0.0374(7) 0.149(6) Uani 1 1 d . . . . .
H69A H 1.156386 0.523825 0.064013 0.223 Uiso 1 1 calc R U . . .
H69B H 1.110186 0.455987 -0.015025 0.223 Uiso 1 1 calc R U . . .
H69C H 1.191498 0.459846 0.049838 0.223 Uiso 1 1 calc R U . . .
C59 C 1.0087(9) 0.3339(9) 0.6174(8) 0.130(4) 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 0.0181 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
C45 N1 N2 117.7(4) . . ?
C52 N5 N6 116.4(4) . . ?
N1 N2 C46 119.2(4) . . ?
C53 N6 N5 119.3(4) . . ?
C56 N7 N8 119.1(4) . . ?
N7 N8 C57 117.9(4) . . ?
C1 C6 C5 117.5(4) . . ?
C1 C6 C7 121.3(4) . . ?
C5 C6 C7 121.2(4) . . ?
C15 C19 C20 123.5(4) . . ?
C48 N3 N4 117.9(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C52 119.3(4) . . ?
C16 C17 C52 121.7(4) . . ?
C62 N10 C63 121.3(5) . . ?
C62 N10 C64 122.4(5) . . ?
C63 N10 C64 116.2(4) . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 C45 120.5(4) . . ?
C3 C2 C45 121.3(4) . . ?
C9 C8 C12 116.7(4) . . ?
C9 C8 C7 120.6(4) . . ?
C12 C8 C7 122.7(4) . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C28 122.7(4) . . ?
C3 C4 C28 120.4(4) . . ?
C18 C20 C19 117.4(4) . . ?
C18 C20 C21 121.4(4) . . ?
C19 C20 C21 121.2(4) . . ?
O6A C18 C20 122.9(4) . . ?
O6A C18 C17 116.0(4) . . ?
C20 C18 C17 121.2(4) . . ?
O1A C3 C4 118.0(4) . . ?
O1A C3 C2 120.2(4) . . ?
C4 C3 C2 121.8(4) . . ?
C24 C22 C23 117.1(4) . . ?
C24 C22 C21 120.2(4) . . ?
C23 C22 C21 122.7(4) . . ?
C22 C21 C20 111.1(3) . . ?
C22 C21 C41 112.7(3) . . ?
C20 C21 C41 112.8(3) . . ?
O2A C1 C6 123.9(4) . . ?
O2A C1 C2 114.6(4) . . ?
C6 C1 C2 121.4(4) . . ?
C37 C14 C13 112.9(3) . . ?
C37 C14 C15 112.2(3) . . ?
C13 C14 C15 110.8(3) . . ?
C4 C5 C6 124.2(4) . . ?
C26 C27 C23 117.9(4) . . ?
C26 C27 C28 121.8(4) . . ?
C23 C27 C28 120.4(4) . . ?
O3A C9 C8 118.7(4) . . ?
O3A C9 C10 120.2(4) . . ?
C8 C9 C10 121.1(4) . . ?
C27 C23 C22 123.0(4) . . ?
O5A C16 C15 118.7(4) . . ?
O5A C16 C17 120.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C35 C34 C36 110.8(4) . . ?
C35 C34 C33 112.4(4) . . ?
C36 C34 C33 109.7(4) . . ?
O8A C26 C27 122.5(4) . . ?
O8A C26 C25 115.9(4) . . ?
C27 C26 C25 121.6(4) . . ?
O7A C24 C22 117.8(4) . . ?
O7A C24 C25 120.2(4) . . ?
C22 C24 C25 121.9(4) . . ?
C13 C12 C8 124.5(4) . . ?
O4A C11 C13 123.2(4) . . ?
O4A C11 C10 115.3(4) . . ?
C13 C11 C10 121.4(4) . . ?
C42 C41 C21 114.2(4) . . ?
C12 C13 C11 117.3(4) . . ?
C12 C13 C14 122.0(4) . . ?
C11 C13 C14 120.8(4) . . ?
N1 C45 C2 119.6(4) . . ?
C19 C15 C16 118.0(4) . . ?
C19 C15 C14 122.5(4) . . ?
C16 C15 C14 119.5(4) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 C48 119.4(4) . . ?
C9 C10 C48 121.5(4) . . ?
C8 C7 C33 112.0(3) . . ?
C8 C7 C6 110.6(3) . . ?
C33 C7 C6 112.6(3) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C56 119.8(4) . . ?
C24 C25 C56 121.6(4) . . ?
N3 C48 C10 119.7(4) . . ?
N5 C52 C17 119.1(4) . . ?
N7 C56 C25 118.4(4) . . ?
C34 C33 C7 115.8(4) . . ?
C38 C37 C14 115.4(4) . . ?
O9 C46 N2 123.0(5) . . ?
O9 C46 C47 124.5(5) . . ?
N2 C46 C47 112.5(5) . . ?
C4 C28 C27 112.0(3) . . ?
C4 C28 C29 112.5(4) . . ?
C27 C28 C29 113.2(3) . . ?
O12 C57 N8 122.4(4) . . ?
O12 C57 C58 124.1(5) . . ?
N8 C57 C58 113.4(4) . . ?
O11 C53 N6 123.5(4) . . ?
O11 C53 C54 122.8(4) . . ?
N6 C53 C54 113.6(4) . . ?
N3 N4 C49 117.7(4) . . ?
C40 C38 C37 111.0(4) . . ?
C40 C38 C39 111.0(5) . . ?
C37 C38 C39 111.9(4) . . ?
C74 N14 C75 122.9(7) . . ?
C74 N14 C76 121.0(6) . . ?
C75 N14 C76 115.9(6) . . ?
C53 C54 C55 111.2(4) . . ?
C32 C30 C29 109.8(4) . . ?
C32 C30 C31 111.0(5) . . ?
C29 C30 C31 112.1(4) . . ?
C30 C29 C28 113.7(4) . . ?
C44 C42 C43 110.5(4) . . ?
C44 C42 C41 110.2(4) . . ?
C43 C42 C41 111.1(4) . . ?
C65 N11 C67 122.2(7) . . ?
C65 N11 C66 119.6(6) . . ?
C67 N11 C66 118.1(7) . . ?
C46 C47 C55 110.2(4) . 2_766 ?
C54 C55 C47 111.0(4) . 2_766 ?
C71 N13 C73 121.4(6) . . ?
C71 N13 C72 121.2(7) . . ?
C73 N13 C72 117.1(7) . . ?
O14 C62 N10 125.2(5) . . ?
O10 C49 N4 123.4(5) . . ?
O10 C49 C50 124.1(5) . . ?
N4 C49 C50 112.5(5) . . ?
C57 C58 C51 110.4(5) . 2_766 ?
O17 C71 N13 126.1(6) . . ?
O15 C65 N11 124.7(7) . . ?
C50 C51 C58 110.4(4) . 2_766 ?
C51 C50 C49 112.0(5) . . ?
C68 N12 C69 124.2(10) . . ?
C68 N12 C70 120.1(8) . . ?
C69 N12 C70 115.7(9) . . ?
O18 C74 N14 125.1(9) . . ?
O16 C68 N12 122.9(10) . . ?
C59 N9 C61 124.1(13) . . ?
C59 N9 C60 125.3(12) . . ?
C61 N9 C60 110.5(10) . . ?
O13 C59 N9 131.8(15) . . ?
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
O5A C16 1.366(5) . ?
O3A C9 1.359(5) . ?
O1A C3 1.371(5) . ?
O7A C24 1.381(5) . ?
O2A C1 1.360(5) . ?
O4A C11 1.383(5) . ?
O6A C18 1.367(5) . ?
O8A C26 1.374(5) . ?
O17 C71 1.187(7) . ?
N1 C45 1.290(6) . ?
N1 N2 1.358(5) . ?
N5 C52 1.281(6) . ?
N5 N6 1.378(5) . ?
O11 C53 1.221(6) . ?
O12 C57 1.196(6) . ?
O14 C62 1.231(6) . ?
N2 C46 1.373(7) . ?
N6 C53 1.355(6) . ?
N7 C56 1.290(6) . ?
N7 N8 1.361(5) . ?
N8 C57 1.379(6) . ?
O9 C46 1.212(7) . ?
C6 C1 1.385(6) . ?
C6 C5 1.401(6) . ?
C6 C7 1.537(6) . ?
O15 C65 1.212(7) . ?
C19 C15 1.377(6) . ?
C19 C20 1.401(6) . ?
N3 C48 1.290(6) . ?
N3 N4 1.361(6) . ?
C17 C18 1.402(6) . ?
C17 C16 1.408(6) . ?
C17 C52 1.456(6) . ?
N10 C62 1.317(7) . ?
N10 C63 1.446(7) . ?
N10 C64 1.461(6) . ?
C2 C1 1.418(6) . ?
C2 C3 1.418(6) . ?
C2 C45 1.457(6) . ?
C8 C9 1.394(6) . ?
C8 C12 1.399(6) . ?
C8 C7 1.520(6) . ?
C4 C5 1.390(6) . ?
C4 C3 1.395(6) . ?
C4 C28 1.516(6) . ?
C20 C18 1.395(6) . ?
C20 C21 1.528(6) . ?
C22 C24 1.389(6) . ?
C22 C23 1.406(6) . ?
C22 C21 1.517(6) . ?
C21 C41 1.548(6) . ?
C14 C37 1.528(6) . ?
C14 C13 1.531(5) . ?
C14 C15 1.536(6) . ?
C27 C26 1.386(6) . ?
C27 C23 1.398(6) . ?
C27 C28 1.534(6) . ?
C9 C10 1.414(6) . ?
O10 C49 1.167(7) . ?
C16 C15 1.400(6) . ?
C34 C35 1.523(6) . ?
C34 C36 1.530(7) . ?
C34 C33 1.533(6) . ?
C26 C25 1.403(6) . ?
C24 C25 1.405(6) . ?
C12 C13 1.382(6) . ?
C11 C13 1.390(6) . ?
C11 C10 1.399(6) . ?
C41 C42 1.532(6) . ?
C10 C48 1.449(6) . ?
C7 C33 1.535(6) . ?
C25 C56 1.460(6) . ?
C37 C38 1.527(6) . ?
C46 C47 1.499(7) . ?
C28 C29 1.535(6) . ?
C57 C58 1.479(7) . ?
C53 C54 1.506(6) . ?
N4 C49 1.390(7) . ?
C38 C40 1.515(8) . ?
C38 C39 1.529(8) . ?
N14 C74 1.272(11) . ?
N14 C75 1.449(8) . ?
N14 C76 1.450(9) . ?
C54 C55 1.523(7) . ?
C30 C32 1.520(8) . ?
C30 C29 1.521(6) . ?
C30 C31 1.531(8) . ?
C42 C44 1.510(7) . ?
C42 C43 1.527(7) . ?
N11 C65 1.332(8) . ?
N11 C67 1.426(9) . ?
N11 C66 1.492(11) . ?
C47 C55 1.532(7) 2_766 ?
N13 C71 1.336(8) . ?
N13 C73 1.456(9) . ?
N13 C72 1.459(11) . ?
C49 C50 1.515(7) . ?
C58 C51 1.575(8) 2_766 ?
C51 C50 1.508(8) . ?
O18 C74 1.233(10) . ?
N12 C68 1.336(12) . ?
N12 C69 1.385(12) . ?
N12 C70 1.466(12) . ?
O13 C59 1.190(13) . ?
C68 O16 1.265(12) . ?
N9 C59 1.303(14) . ?
N9 C61 1.440(15) . ?
N9 C60 1.472(16) . ?
