#------------------------------------------------------------------------------
#$Date: 2021-09-24 01:20:06 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564709.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_1564709
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            'C136 H194 N24 O32'
_chemical_formula_weight         2677.14
_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                114.995(5)
_cell_angle_beta                 95.009(4)
_cell_angle_gamma                112.025(5)
_cell_formula_units_Z            1
_cell_length_a                   15.5943(8)
_cell_length_b                   18.0748(9)
_cell_length_c                   19.3687(8)
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.0320
_cell_measurement_theta_min      4.7250
_cell_volume                     4386.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.955
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28900
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.302
_diffrn_reflns_theta_min         3.816
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35041
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       Block
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         16575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.003
_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          0.3005
_refine_ls_wR_factor_ref         0.3326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12674
_reflns_number_total             16575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04531h2.cif
_cod_data_source_block           HPOC-102
_cod_original_cell_volume        4386.3(4)
_cod_database_code               1564709
_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
O5 O 0.30180(15) 0.50177(14) 0.78728(12) 0.0292(4) Uani 1 1 d . . . . .
H5AA H 0.259544 0.451556 0.746277 0.035 Uiso 1 1 d R U . . .
O7 O 0.69762(16) 0.41490(14) 0.78139(13) 0.0326(5) Uani 1 1 d . . . . .
H7AA H 0.703667 0.376407 0.739364 0.039 Uiso 1 1 d R U . . .
O3A O 0.42935(16) 0.08074(15) 0.19796(13) 0.0322(5) Uani 1 1 d . . . . .
H3AA H 0.467295 0.085367 0.236209 0.039 Uiso 1 1 d R U . . .
O1 O 0.02712(16) 0.17063(16) 0.20908(14) 0.0344(5) Uani 1 1 d . . . . .
H1AA H 0.013955 0.165429 0.249503 0.041 Uiso 1 1 d R U . . .
O6 O 0.51031(16) 0.36420(15) 0.77941(13) 0.0353(5) Uani 1 1 d . . . . .
H6AA H 0.562917 0.364702 0.797682 0.042 Uiso 1 1 d R U . . .
O2 O 0.25329(16) 0.05432(16) 0.21689(13) 0.0340(5) Uani 1 1 d . . . . .
H2AA H 0.293683 0.035495 0.198230 0.041 Uiso 1 1 d R U . . .
O13 O -0.27223(18) -0.18987(16) 0.05707(13) 0.0384(5) Uani 1 1 d . . . . .
O11 O -0.07076(18) 0.15387(17) 0.38609(15) 0.0390(5) Uani 1 1 d . . . . .
O4 O 0.68390(16) 0.34329(16) 0.21550(15) 0.0384(5) Uani 1 1 d . . . . .
H4AA H 0.708494 0.382092 0.199431 0.046 Uiso 1 1 d R U . . .
O8 O 0.94209(18) 0.66319(16) 0.77268(14) 0.0401(5) Uani 1 1 d . . . . .
H8AA H 0.979933 0.720589 0.791885 0.048 Uiso 1 1 d R U . . .
O12 O 0.06920(18) 0.27344(16) 0.59658(15) 0.0412(6) Uani 1 1 d . . . . .
O17 O 0.27853(19) 0.12591(18) 0.60633(15) 0.0439(6) Uani 1 1 d . . . . .
O18 O 0.1018(2) -0.03283(19) 0.36683(16) 0.0469(6) Uani 1 1 d . . . . .
O10 O 0.54354(19) 0.05606(18) 0.36001(15) 0.0438(6) Uani 1 1 d . . . . .
N3 N 0.19289(19) 0.24345(17) 0.62414(15) 0.0314(5) Uani 1 1 d . . . . .
H3 H 0.213271 0.202678 0.610413 0.038 Uiso 1 1 calc R U . . .
N4 N 0.25362(19) 0.33195(17) 0.68461(14) 0.0298(5) Uani 1 1 d . . . . .
O9 O 0.6856(2) 0.20494(18) 0.58506(16) 0.0522(7) Uani 1 1 d . . . . .
N2 N 0.04891(19) 0.11148(19) 0.37795(15) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.086083 0.096551 0.398750 0.037 Uiso 1 1 calc R U . . .
N5 N 0.59494(19) 0.16542(18) 0.29689(15) 0.0303(5) Uani 1 1 d . . . . .
N6 N 0.6611(2) 0.16993(19) 0.35134(16) 0.0321(5) Uani 1 1 d . . . . .
H6 H 0.720763 0.210050 0.368287 0.039 Uiso 1 1 calc R U . . .
N8 N 0.7806(2) 0.39251(19) 0.67044(16) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.0612(2) 0.1240(2) 0.31299(15) 0.0332(6) Uani 1 1 d . . . . .
N13 N 0.3968(2) 0.0988(2) 0.55652(18) 0.0415(6) Uani 1 1 d . . . . .
N7 N 0.7958(2) 0.3405(2) 0.60139(16) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.836412 0.367147 0.581970 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1026(2) 0.2200(2) 0.58645(16) 0.0286(6) Uani 1 1 d . . . . .
C19 C 0.5432(2) 0.59501(19) 0.91470(16) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.589195 0.649921 0.958299 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1429(2) 0.1134(2) 0.21362(17) 0.0280(6) Uani 1 1 d . . . . .
C4 C 0.1800(2) 0.12710(19) 0.08176(16) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.193761 0.133095 0.038102 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2100(2) 0.0868(2) 0.18007(17) 0.0269(6) Uani 1 1 d . . . . .
C45 C 0.3373(2) 0.3447(2) 0.71569(17) 0.0291(6) Uani 1 1 d . . . . .
H45 H 0.353813 0.297002 0.694297 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3878(2) 0.5080(2) 0.81860(16) 0.0259(6) Uani 1 1 d . . . . .
N14 N 0.1705(3) -0.1255(2) 0.30863(18) 0.0453(7) Uani 1 1 d . . . . .
C49 C -0.0231(2) 0.12337(19) 0.40784(16) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.6629(2) 0.52991(19) 0.91687(16) 0.0259(6) Uani 1 1 d . . . . .
H20 H 0.652584 0.467373 0.901160 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1135(2) 0.15513(19) 0.11259(16) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.4074(2) 0.43208(19) 0.78365(16) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.8673(2) 0.69738(19) 0.87948(16) 0.0249(5) Uani 1 1 d . . . . .
C21 C 0.7385(2) 0.56704(19) 0.87980(16) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.2271(2) 0.09067(19) 0.11215(17) 0.0254(5) Uani 1 1 d . . . . .
C14 C 0.4550(2) 0.59003(19) 0.88512(16) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.0940(2) 0.1454(2) 0.17845(17) 0.0283(6) Uani 1 1 d . . . . .
C47 C 0.0440(2) 0.11680(19) 0.53085(16) 0.0266(6) Uani 1 1 d . . . . .
H47A H 0.085274 0.093326 0.504015 0.032 Uiso 1 1 calc R U . . .
H47B H 0.022306 0.087213 0.562109 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5659(2) 0.52196(19) 0.88234(16) 0.0255(5) Uani 1 1 d . . . . .
C48 C -0.0431(2) 0.0927(2) 0.46899(16) 0.0261(6) Uani 1 1 d . . . . .
H48A H -0.081938 0.026552 0.440758 0.031 Uiso 1 1 calc R U . . .
H48B H -0.082014 0.119055 0.496743 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7963(2) 0.66083(19) 0.91067(15) 0.0232(5) Uani 1 1 d . . . . .
H26 H 0.786655 0.701368 0.954777 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9331(2) 0.80096(19) 0.91920(16) 0.0251(6) Uani 1 1 d . . . . .
H31 H 0.992394 0.808875 0.903231 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8768(2) 0.6360(2) 0.81052(17) 0.0291(6) Uani 1 1 d . . . . .
C9 C 0.4352(2) 0.19634(19) 0.08299(16) 0.0256(6) Uani 1 1 d . . . . .
H9 H 0.393272 0.191336 0.042208 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2963(2) 0.05770(19) 0.07373(16) 0.0260(6) Uani 1 1 d . . . . .
H7A H 0.295339 0.010331 0.086322 0.031 Uiso 1 1 calc R U . . .
C40 C 0.4323(2) 0.67084(19) 0.92129(17) 0.0259(6) Uani 1 1 d . . . . .
H40 H 0.361656 0.645722 0.906474 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5302(2) 0.26626(19) 0.11389(17) 0.0257(6) Uani 1 1 d . . . . .
C13 C 0.4625(2) 0.1432(2) 0.17184(17) 0.0275(6) Uani 1 1 d . . . . .
C22 C 0.7527(2) 0.5074(2) 0.81251(17) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.4965(2) 0.4405(2) 0.81581(16) 0.0273(6) Uani 1 1 d . . . . .
C50 C 0.1266(2) 0.1067(2) 0.28442(18) 0.0304(6) Uani 1 1 d . . . . .
H50 H 0.163917 0.089665 0.308769 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3999(2) 0.13369(19) 0.11000(17) 0.0261(6) Uani 1 1 d . . . . .
C35 C 0.6969(2) 0.58373(19) 1.00845(16) 0.0260(6) Uani 1 1 d . . . . .
H35A H 0.709114 0.646544 1.026036 0.031 Uiso 1 1 calc R U . . .
H35B H 0.645064 0.557277 1.027976 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7877(2) 0.5845(2) 1.04561(18) 0.0305(6) Uani 1 1 d . . . . .
H34 H 0.838458 0.608202 1.023191 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5579(2) 0.2142(2) 0.20769(17) 0.0277(6) Uani 1 1 d . . . . .
C30 C 0.9631(2) 0.8474(2) 1.01077(17) 0.0274(6) Uani 1 1 d . . . . .
H30A H 1.008544 0.911485 1.032368 0.033 Uiso 1 1 calc R U . . .
H30B H 0.906373 0.845241 1.028488 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8199(2) 0.5404(2) 0.77584(17) 0.0289(6) Uani 1 1 d . . . . .
C51 C 0.6249(2) 0.2229(2) 0.27105(18) 0.0296(6) Uani 1 1 d . . . . .
H51 H 0.688285 0.269257 0.292671 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5897(2) 0.2759(2) 0.17809(18) 0.0277(6) Uani 1 1 d . . . . .
C29 C 1.0094(2) 0.8044(2) 1.04502(17) 0.0290(6) Uani 1 1 d . . . . .
H29 H 0.963579 0.739345 1.021689 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4696(2) 0.7240(2) 1.01372(17) 0.0284(6) Uani 1 1 d . . . . .
H39A H 0.445846 0.680501 1.032702 0.034 Uiso 1 1 calc R U . . .
H39B H 0.539621 0.751040 1.029680 0.034 Uiso 1 1 calc R U . . .
C56 C 0.8311(2) 0.4798(2) 0.70314(18) 0.0337(7) Uani 1 1 d . . . . .
H56 H 0.875298 0.504306 0.679967 0.040 Uiso 1 1 calc R U . . .
C71 C 0.3100(3) 0.0954(2) 0.5505(2) 0.0399(7) Uani 1 1 d . . . . .
H71 H 0.269291 0.067317 0.499449 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4401(2) 0.8003(2) 1.0551(2) 0.0359(7) Uani 1 1 d . . . . .
H38 H 0.459261 0.841159 1.032367 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6291(2) 0.1084(2) 0.37806(17) 0.0317(6) Uani 1 1 d . . . . .
C55 C 0.7472(2) 0.2474(2) 0.56352(17) 0.0325(6) Uani 1 1 d . . . . .
C44 C 0.2616(2) 0.0110(2) -0.01824(17) 0.0318(6) Uani 1 1 d . . . . .
H44A H 0.197146 -0.039329 -0.036908 0.038 Uiso 1 1 calc R U . . .
H44B H 0.256193 0.055058 -0.032157 0.038 Uiso 1 1 calc R U . . .
N9 N -0.2368(3) -0.1470(3) 0.18864(19) 0.0649(11) Uani 1 1 d . . . . .
C74 C 0.1645(3) -0.0468(3) 0.3381(2) 0.0408(7) Uani 1 1 d . . . . .
H74 H 0.212445 0.001875 0.336678 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7845(3) 0.2038(3) 0.49530(18) 0.0400(8) Uani 1 1 d . . . . .
H54A H 0.839294 0.198185 0.515961 0.048 Uiso 1 1 calc R U . . .
H54B H 0.807061 0.243920 0.472845 0.048 Uiso 1 1 calc R U . . .
C27 C 1.0277(3) 0.8490(3) 1.1350(2) 0.0424(8) Uani 1 1 d . . . . .
H27A H 1.077680 0.911113 1.159783 0.064 Uiso 1 1 calc R U . . .
H27B H 1.047645 0.815346 1.154409 0.064 Uiso 1 1 calc R U . . .
H27C H 0.969381 0.848590 1.147535 0.064 Uiso 1 1 calc R U . . .
N11 N 1.0821(3) 0.5414(3) 0.7497(3) 0.0644(10) Uani 1 1 d . . . . .
C32 C 0.8230(3) 0.6483(2) 1.1353(2) 0.0414(8) Uani 1 1 d . . . . .
H32A H 0.773717 0.627406 1.158539 0.062 Uiso 1 1 calc R U . . .
H32B H 0.837099 0.709333 1.146522 0.062 Uiso 1 1 calc R U . . .
H32C H 0.880516 0.648237 1.157519 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7723(3) 0.4883(2) 1.0270(2) 0.0418(8) Uani 1 1 d . . . . .
H33A H 0.828743 0.492897 1.056300 0.063 Uiso 1 1 calc R U . . .
H33B H 0.761333 0.451514 0.970983 0.063 Uiso 1 1 calc R U . . .
H33C H 0.717250 0.460396 1.042112 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7087(3) 0.1098(2) 0.42962(18) 0.0391(8) Uani 1 1 d . . . . .
H53A H 0.741229 0.080274 0.395525 0.047 Uiso 1 1 calc R U . . .
H53B H 0.679355 0.073186 0.453867 0.047 Uiso 1 1 calc R U . . .
H53 H 0.711254 0.056254 0.421644 0.047 Uiso 1 1 calc R U . . .
C28 C 1.1030(3) 0.8101(3) 1.0247(2) 0.0417(8) Uani 1 1 d . . . . .
H28A H 1.088959 0.772273 0.968365 0.063 Uiso 1 1 calc R U . . .
H28B H 1.133258 0.789079 1.052587 0.063 Uiso 1 1 calc R U . . .
H28C H 1.145816 0.872520 1.040357 0.063 Uiso 1 1 calc R U . . .
C57 C -0.2229(3) -0.1389(3) 0.1251(2) 0.0508(9) Uani 1 1 d . . . . .
H57 H -0.168172 -0.087261 0.134378 0.061 Uiso 1 1 calc R U . . .
C70 C 0.4653(3) 0.1402(3) 0.6335(3) 0.0503(9) Uani 1 1 d . . . . .
H70A H 0.447648 0.180144 0.674021 0.075 Uiso 1 1 calc R U . . .
H70B H 0.529043 0.174867 0.632903 0.075 Uiso 1 1 calc R U . . .
H70C H 0.464594 0.092955 0.644517 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4938(4) 0.8564(3) 1.1437(2) 0.0615(12) Uani 1 1 d . . . . .
H36A H 0.474231 0.903246 1.169367 0.092 Uiso 1 1 calc R U . . .
H36B H 0.562152 0.884277 1.151077 0.092 Uiso 1 1 calc R U . . .
H36C H 0.478753 0.816910 1.166689 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3321(3) 0.7642(3) 1.0437(3) 0.0551(10) Uani 1 1 d . . . . .
H37A H 0.311695 0.723802 1.065512 0.083 Uiso 1 1 calc R U . . .
H37B H 0.298376 0.731269 0.987924 0.083 Uiso 1 1 calc R U . . .
H37C H 0.317880 0.814623 1.070560 0.083 Uiso 1 1 calc R U . . .
C69 C 0.4247(4) 0.0579(4) 0.4862(3) 0.0634(12) Uani 1 1 d . . . . .
H69A H 0.429515 0.004897 0.482070 0.095 Uiso 1 1 calc R U . . .
H69B H 0.486138 0.101667 0.489841 0.095 Uiso 1 1 calc R U . . .
H69C H 0.376871 0.040069 0.439919 0.095 Uiso 1 1 calc R U . . .
C72 C 0.2464(4) -0.1365(4) 0.2749(3) 0.0647(12) Uani 1 1 d . . . . .
H72A H 0.285794 -0.081855 0.273673 0.097 Uiso 1 1 calc R U . . .
H72B H 0.218513 -0.187716 0.221662 0.097 Uiso 1 1 calc R U . . .
H72C H 0.285617 -0.147428 0.306815 0.097 Uiso 1 1 calc R U . . .
C73 C 0.0967(4) -0.2059(3) 0.3058(3) 0.0587(11) Uani 1 1 d . . . . .
H73A H 0.058826 -0.187902 0.339833 0.088 Uiso 1 1 d R U . . .
H73B H 0.127038 -0.234780 0.323572 0.088 Uiso 1 1 d R U . . .
H73C H 0.055588 -0.248306 0.252105 0.088 Uiso 1 1 d R U . . .
C43 C 0.3239(3) -0.0260(3) -0.0632(3) 0.0541(10) Uani 1 1 d . . . . .
H43 H 0.387369 0.026000 -0.047096 0.065 Uiso 1 1 calc R U . . .
C58 C -0.3236(3) -0.2245(3) 0.1809(3) 0.0548(10) Uani 1 1 d . . . . .
H58A H -0.365593 -0.259196 0.127387 0.082 Uiso 1 1 calc R U . . .
H58B H -0.357025 -0.201419 0.217271 0.082 Uiso 1 1 calc R U . . .
H58C H -0.304478 -0.263391 0.193093 0.082 Uiso 1 1 calc R U . . .
O15 O 1.0792(4) 0.5729(4) 0.6494(3) 0.1075(16) Uani 1 1 d . . . . .
C63 C 1.0447(5) 0.4480(4) 0.7220(5) 0.111(3) Uani 1 1 d . . . . .
H63A H 0.986484 0.415835 0.678878 0.167 Uiso 1 1 calc R U . . .
H63B H 1.030441 0.435640 0.764385 0.167 Uiso 1 1 calc R U . . .
H63C H 1.091234 0.427714 0.703643 0.167 Uiso 1 1 calc R U . . .
C41 C 0.2793(5) -0.0685(5) -0.1536(3) 0.0826(18) Uani 1 1 d . . . . .
H41A H 0.227066 -0.128797 -0.174071 0.124 Uiso 1 1 calc R U . . .
H41B H 0.327900 -0.072491 -0.180230 0.124 Uiso 1 1 calc R U . . .
H41C H 0.255373 -0.030650 -0.162778 0.124 Uiso 1 1 calc R U . . .
C64 C 1.1103(5) 0.5974(5) 0.8322(5) 0.103(3) Uani 1 1 d . . . . .
H64A H 1.054132 0.587070 0.850873 0.154 Uiso 1 1 calc R U . . .
H64B H 1.143072 0.660534 0.845524 0.154 Uiso 1 1 calc R U . . .
H64C H 1.153034 0.583047 0.857072 0.154 Uiso 1 1 calc R U . . .
C42 C 0.3392(6) -0.0930(5) -0.0443(4) 0.0822(17) Uani 1 1 d . . . . .
H42A H 0.372581 -0.063009 0.011320 0.123 Uiso 1 1 calc R U . . .
H42B H 0.377038 -0.116074 -0.075453 0.123 Uiso 1 1 calc R U . . .
H42C H 0.277660 -0.143002 -0.056513 0.123 Uiso 1 1 calc R U . . .
C59 C -0.1695(6) -0.0900(5) 0.2665(3) 0.109(3) Uani 1 1 d . . . . .
H59A H -0.149605 -0.126476 0.281813 0.163 Uiso 1 1 calc R U . . .
H59B H -0.199608 -0.062217 0.303636 0.163 Uiso 1 1 calc R U . . .
H59C H -0.114009 -0.043010 0.266322 0.163 Uiso 1 1 calc R U . . .
C65 C 1.0991(4) 0.6003(6) 0.7194(5) 0.0882(18) Uani 1 1 d . . . . .
H65 H 1.126748 0.663123 0.754381 0.106 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
C46 N3 N4 121.2(3) . . ?
C45 N4 N3 114.7(3) . . ?
C49 N2 N1 118.3(2) . . ?
C51 N5 N6 117.9(3) . . ?
N5 N6 C52 117.6(3) . . ?
C56 N8 N7 116.3(3) . . ?
C50 N1 N2 115.6(3) . . ?
C71 N13 C69 120.8(4) . . ?
C71 N13 C70 121.3(3) . . ?
C69 N13 C70 117.9(3) . . ?
C55 N7 N8 120.5(3) . . ?
O12 C46 N3 124.8(3) . . ?
O12 C46 C47 123.0(3) . . ?
N3 C46 C47 112.1(3) . . ?
C14 C19 C18 123.6(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 C50 122.0(3) . . ?
C6 C1 C50 118.8(3) . . ?
C3 C4 C5 124.1(3) . . ?
O2 C6 C5 123.2(3) . . ?
O2 C6 C1 115.7(2) . . ?
C5 C6 C1 121.1(3) . . ?
N4 C45 C16 121.7(3) . . ?
O5 C15 C14 118.7(3) . . ?
O5 C15 C16 120.1(3) . . ?
C14 C15 C16 121.2(3) . . ?
C74 N14 C72 122.5(4) . . ?
C74 N14 C73 120.7(4) . . ?
C72 N14 C73 116.8(4) . . ?
O11 C49 N2 123.2(3) . . ?
O11 C49 C48 121.7(3) . . ?
N2 C49 C48 115.1(2) . . ?
C21 C20 C18 111.0(2) . . ?
C21 C20 C35 113.1(2) . . ?
C18 C20 C35 112.5(2) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C31 122.9(2) . 2_666 ?
C2 C3 C31 120.3(3) . 2_666 ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C45 118.6(3) . . ?
C15 C16 C45 122.3(3) . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 C31 121.6(2) . . ?
C24 C25 C31 121.1(3) . . ?
C26 C21 C22 117.1(3) . . ?
C26 C21 C20 122.3(2) . . ?
C22 C21 C20 120.6(3) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C7 121.0(3) . . ?
C4 C5 C7 121.6(2) . . ?
C15 C14 C19 117.4(3) . . ?
C15 C14 C40 120.1(3) . . ?
C19 C14 C40 122.5(2) . . ?
O1 C2 C1 120.6(3) . . ?
O1 C2 C3 118.1(3) . . ?
C1 C2 C3 121.3(3) . . ?
C48 C47 C46 112.3(2) . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 C20 122.0(2) . . ?
C17 C18 C20 120.6(3) . . ?
C49 C48 C47 116.9(2) . . ?
C25 C26 C21 124.0(3) . . ?
C3 C31 C25 110.3(2) 2_666 . ?
C3 C31 C30 113.1(2) 2_666 . ?
C25 C31 C30 112.4(2) . . ?
O8 C24 C25 123.2(3) . . ?
O8 C24 C23 115.4(3) . . ?
C25 C24 C23 121.4(3) . . ?
C8 C9 C10 123.5(3) . . ?
C8 C7 C5 111.7(2) . . ?
C8 C7 C44 113.2(2) . . ?
C5 C7 C44 112.0(2) . . ?
C14 C40 C10 111.0(2) . 2_666 ?
C14 C40 C39 112.2(2) . . ?
C10 C40 C39 112.0(2) 2_666 . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C40 121.1(3) . 2_666 ?
C9 C10 C40 121.8(3) . 2_666 ?
O3A C13 C8 118.2(3) . . ?
O3A C13 C12 120.0(3) . . ?
C8 C13 C12 121.8(3) . . ?
O7 C22 C21 118.4(3) . . ?
O7 C22 C23 120.2(3) . . ?
C21 C22 C23 121.4(3) . . ?
O6 C17 C16 116.0(2) . . ?
O6 C17 C18 122.7(3) . . ?
C16 C17 C18 121.3(3) . . ?
N1 C50 C1 120.4(3) . . ?
C13 C8 C9 117.6(3) . . ?
C13 C8 C7 120.7(3) . . ?
C9 C8 C7 121.7(3) . . ?
C34 C35 C20 114.2(2) . . ?
C32 C34 C35 110.7(3) . . ?
C32 C34 C33 109.9(3) . . ?
C35 C34 C33 112.4(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C51 122.0(3) . . ?
C11 C12 C51 119.7(3) . . ?
C29 C30 C31 114.6(2) . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C56 122.2(3) . . ?
C24 C23 C56 119.1(3) . . ?
N5 C51 C12 119.0(3) . . ?
O4 C11 C10 123.1(3) . . ?
O4 C11 C12 115.2(3) . . ?
C10 C11 C12 121.7(3) . . ?
C28 C29 C27 110.0(3) . . ?
C28 C29 C30 112.5(3) . . ?
C27 C29 C30 110.6(3) . . ?
C38 C39 C40 115.3(3) . . ?
N8 C56 C23 120.5(3) . . ?
O17 C71 N13 125.9(3) . . ?
C37 C38 C36 109.4(3) . . ?
C37 C38 C39 113.1(3) . . ?
C36 C38 C39 109.9(3) . . ?
O10 C52 N6 122.2(3) . . ?
O10 C52 C53 123.6(3) . . ?
N6 C52 C53 114.2(3) . . ?
O9 C55 N7 123.6(3) . . ?
O9 C55 C54 124.5(3) . . ?
N7 C55 C54 111.7(3) . . ?
C43 C44 C7 116.8(3) . . ?
C57 N9 C59 125.3(5) . . ?
C57 N9 C58 120.3(3) . . ?
C59 N9 C58 114.2(4) . . ?
O18 C74 N14 126.0(4) . . ?
C55 C54 C53 113.3(3) . . ?
C65 N11 C63 138.8(7) . . ?
C65 N11 C64 105.1(6) . . ?
C63 N11 C64 116.1(6) . . ?
C52 C53 C54 116.0(3) . . ?
O13 C57 N9 128.0(4) . . ?
C42 C43 C44 112.5(4) . . ?
C42 C43 C41 111.4(4) . . ?
C44 C43 C41 109.7(4) . . ?
O15 C65 N11 121.6(8) . . ?
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
O5 C15 1.367(4) . ?
O7 C22 1.369(4) . ?
O3A C13 1.374(4) . ?
O1 C2 1.373(4) . ?
O6 C17 1.368(4) . ?
O2 C6 1.371(3) . ?
O13 C57 1.201(5) . ?
O11 C49 1.218(4) . ?
O4 C11 1.376(4) . ?
O8 C24 1.368(4) . ?
O12 C46 1.215(4) . ?
O17 C71 1.227(4) . ?
O18 C74 1.220(5) . ?
O10 C52 1.221(4) . ?
N3 C46 1.345(4) . ?
N3 N4 1.384(4) . ?
N4 C45 1.280(4) . ?
O9 C55 1.214(4) . ?
N2 C49 1.353(4) . ?
N2 N1 1.386(3) . ?
N5 C51 1.291(4) . ?
N5 N6 1.362(4) . ?
N6 C52 1.367(4) . ?
N8 C56 1.284(4) . ?
N8 N7 1.375(4) . ?
N1 C50 1.278(4) . ?
N13 C71 1.324(5) . ?
N13 C69 1.443(5) . ?
N13 C70 1.450(5) . ?
N7 C55 1.360(4) . ?
C46 C47 1.525(4) . ?
C19 C14 1.397(4) . ?
C19 C18 1.398(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.406(4) . ?
C1 C50 1.463(4) . ?
C4 C3 1.391(4) . ?
C4 C5 1.391(4) . ?
C6 C5 1.390(4) . ?
C45 C16 1.455(4) . ?
C15 C14 1.393(4) . ?
C15 C16 1.413(4) . ?
N14 C74 1.335(5) . ?
N14 C72 1.439(6) . ?
N14 C73 1.452(6) . ?
C49 C48 1.516(4) . ?
C20 C21 1.522(4) . ?
C20 C18 1.528(4) . ?
C20 C35 1.538(4) . ?
C3 C2 1.402(4) . ?
C3 C31 1.517(4) 2_666 ?
C16 C17 1.398(4) . ?
C25 C26 1.391(4) . ?
C25 C24 1.393(4) . ?
C25 C31 1.534(4) . ?
C21 C26 1.395(4) . ?
C21 C22 1.397(4) . ?
C5 C7 1.523(4) . ?
C14 C40 1.522(4) . ?
C47 C48 1.517(4) . ?
C18 C17 1.400(4) . ?
C31 C30 1.540(4) . ?
C24 C23 1.411(4) . ?
C9 C8 1.394(4) . ?
C9 C10 1.397(4) . ?
C7 C8 1.521(4) . ?
C7 C44 1.548(4) . ?
C40 C10 1.524(4) 2_666 ?
C40 C39 1.553(4) . ?
C10 C11 1.390(4) . ?
C13 C8 1.383(4) . ?
C13 C12 1.406(4) . ?
C22 C23 1.407(4) . ?
C35 C34 1.524(4) . ?
C34 C32 1.522(4) . ?
C34 C33 1.534(5) . ?
C12 C11 1.412(4) . ?
C12 C51 1.452(4) . ?
C30 C29 1.530(4) . ?
C23 C56 1.448(4) . ?
C29 C28 1.523(5) . ?
C29 C27 1.524(4) . ?
C39 C38 1.537(4) . ?
C38 C37 1.516(5) . ?
C38 C36 1.522(5) . ?
C52 C53 1.510(4) . ?
C55 C54 1.517(4) . ?
C44 C43 1.514(5) . ?
N9 C57 1.326(6) . ?
N9 C59 1.426(6) . ?
N9 C58 1.478(6) . ?
C54 C53 1.519(5) . ?
N11 C65 1.376(8) . ?
N11 C63 1.385(8) . ?
N11 C64 1.397(9) . ?
C43 C42 1.496(7) . ?
C43 C41 1.546(7) . ?
O15 C65 1.194(8) . ?
