#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:14:17 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225418.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_7225418
loop_
_publ_author_name
'Yang, Bo'
'Gao, Zhong-Zheng'
'Lu, Ji-Hong'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
'Prior, Timothy J.'
'Redshaw, Carl'
'Wei, Gang'
'Xiao, Xin'
_publ_section_title
;
 Interaction of a symmetrical
 α,α′,δ,δ′-tetramethyl-cucurbit[6]uril with Ln3+:
 potential applications for isolation of lanthanides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/C6CE00134C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C120 H132 N76 O56 Pr2'
_chemical_formula_weight         3816.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.370(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.507(8)
_cell_length_b                   17.145(9)
_cell_length_c                   35.161(19)
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.32
_cell_volume                     9332(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            48978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.322
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         16726
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9843
_reflns_number_total             16726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00134c2.cif
_cod_data_source_block           3p
_cod_depositor_comments
'Adding full bibliography for 7225407--7225427.cif.'
_cod_database_code               7225418
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.893
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 1.0528(3) 0.7537(3) 0.71782(14) 0.0386(11) Uani 1 1 d . .
C2 C 0.9573(3) 0.8426(3) 0.74813(14) 0.0461(13) Uani 1 1 d . .
H2A H 0.9647 0.8693 0.7724 0.055 Uiso 1 1 calc R U
H2B H 0.9747 0.8783 0.7286 0.055 Uiso 1 1 calc R U
C3 C 0.8258(3) 0.8236(2) 0.70640(13) 0.0380(11) Uani 1 1 d . .
C4 C 0.6757(3) 0.8351(3) 0.68128(14) 0.0479(13) Uani 1 1 d . .
H4A H 0.6380 0.8734 0.6920 0.057 Uiso 1 1 calc R U
H4B H 0.7038 0.8599 0.6605 0.057 Uiso 1 1 calc R U
C5 C 0.6217(3) 0.7517(3) 0.62841(15) 0.0460(13) Uani 1 1 d . .
C6 C 0.5284(3) 0.6755(3) 0.58377(13) 0.0483(13) Uani 1 1 d . .
H6A H 0.5484 0.7127 0.5654 0.058 Uiso 1 1 calc R U
H6B H 0.4657 0.6756 0.5815 0.058 Uiso 1 1 calc R U
C7 C 0.6265(3) 0.5907(3) 0.55150(14) 0.0435(12) Uani 1 1 d . .
C8 C 0.7151(3) 0.4869(3) 0.52761(12) 0.0429(12) Uani 1 1 d . .
H8A H 0.7329 0.5266 0.5101 0.051 Uiso 1 1 calc R U
H8B H 0.7009 0.4403 0.5129 0.051 Uiso 1 1 calc R U
C9 C 0.8512(3) 0.5206(3) 0.56297(13) 0.0433(12) Uani 1 1 d . .
C10 C 1.0007(3) 0.5164(3) 0.58945(13) 0.0422(12) Uani 1 1 d . .
H10A H 1.0022 0.5656 0.5759 0.051 Uiso 1 1 calc R U
H10B H 1.0410 0.4812 0.5782 0.051 Uiso 1 1 calc R U
C11 C 1.0533(3) 0.5999(3) 0.64189(13) 0.0390(11) Uani 1 1 d . .
C12 C 1.1474(3) 0.6535(3) 0.69506(13) 0.0432(12) Uani 1 1 d . .
H12A H 1.1617 0.6925 0.6765 0.052 Uiso 1 1 calc R U
H12B H 1.2012 0.6322 0.7061 0.052 Uiso 1 1 calc R U
C13 C 1.0363(3) 0.7250(3) 0.78159(13) 0.0443(12) Uani 1 1 d . .
C14 C 1.0790(4) 0.7730(3) 0.81386(15) 0.0658(16) Uani 1 1 d . .
H14A H 1.0377 0.8088 0.8233 0.099 Uiso 1 1 calc R U
H14B H 1.1267 0.8016 0.8046 0.099 Uiso 1 1 calc R U
H14C H 1.0995 0.7389 0.8341 0.099 Uiso 1 1 calc R U
C15 C 0.8101(3) 0.8102(3) 0.77142(13) 0.0402(12) Uani 1 1 d . .
H15 H 0.8144 0.8506 0.7912 0.048 Uiso 1 1 calc R U
C16 C 0.7203(3) 0.8082(3) 0.75053(12) 0.0393(12) Uani 1 1 d . .
H16 H 0.6841 0.8519 0.7578 0.047 Uiso 1 1 calc R U
C17 C 0.5528(3) 0.7384(3) 0.68540(13) 0.0406(12) Uani 1 1 d . .
H17 H 0.5123 0.7786 0.6929 0.049 Uiso 1 1 calc R U
C18 C 0.5116(3) 0.6836(3) 0.65491(13) 0.0413(12) Uani 1 1 d . .
H18 H 0.4495 0.6934 0.6509 0.050 Uiso 1 1 calc R U
C19 C 0.5184(3) 0.5247(3) 0.58353(13) 0.0419(12) Uani 1 1 d . .
C20 C 0.4236(3) 0.5227(4) 0.57038(15) 0.0653(16) Uani 1 1 d . .
H20A H 0.4005 0.4719 0.5751 0.098 Uiso 1 1 calc R U
H20B H 0.4175 0.5339 0.5436 0.098 Uiso 1 1 calc R U
H20C H 0.3928 0.5610 0.5841 0.098 Uiso 1 1 calc R U
C21 C 0.5776(3) 0.4628(3) 0.56356(13) 0.0430(12) Uani 1 1 d . .
C22 C 0.5301(4) 0.4080(3) 0.53559(15) 0.0612(15) Uani 1 1 d . .
H22A H 0.5712 0.3788 0.5220 0.092 Uiso 1 1 calc R U
H22B H 0.4941 0.4379 0.5178 0.092 Uiso 1 1 calc R U
H22C H 0.4949 0.3729 0.5492 0.092 Uiso 1 1 calc R U
C23 C 0.8089(3) 0.3918(3) 0.56718(13) 0.0386(11) Uani 1 1 d . .
H23 H 0.8077 0.3549 0.5459 0.046 Uiso 1 1 calc R U
C24 C 0.8999(3) 0.4005(2) 0.58555(13) 0.0391(11) Uani 1 1 d . .
H24 H 0.9424 0.3716 0.5716 0.047 Uiso 1 1 calc R U
C25 C 1.0639(3) 0.4671(3) 0.65298(13) 0.0397(12) Uani 1 1 d . .
H25 H 1.1071 0.4368 0.6401 0.048 Uiso 1 1 calc R U
C26 C 1.1045(3) 0.5113(3) 0.68759(13) 0.0387(11) Uani 1 1 d . .
H26 H 1.1644 0.4953 0.6936 0.046 Uiso 1 1 calc R U
C27 C 1.0944(3) 0.6616(3) 0.76375(14) 0.0442(12) Uani 1 1 d . .
C28 C 1.1825(3) 0.6497(3) 0.78367(16) 0.0658(16) Uani 1 1 d . .
H28A H 1.2150 0.6973 0.7829 0.099 Uiso 1 1 calc R U
H28B H 1.2125 0.6091 0.7711 0.099 Uiso 1 1 calc R U
H28C H 1.1760 0.6352 0.8097 0.099 Uiso 1 1 calc R U
C29 C 0.9674(3) 0.6039(3) 0.78341(13) 0.0422(12) Uani 1 1 d . .
C30 C 0.8893(3) 0.7103(3) 0.81305(13) 0.0466(12) Uani 1 1 d . .
H30A H 0.8693 0.6708 0.8302 0.056 Uiso 1 1 calc R U
H30B H 0.9075 0.7552 0.8282 0.056 Uiso 1 1 calc R U
C31 C 0.7421(3) 0.6940(3) 0.78530(13) 0.0422(12) Uani 1 1 d . .
C32 C 0.5967(3) 0.7124(3) 0.75478(13) 0.0450(12) Uani 1 1 d . .
H32A H 0.5604 0.7569 0.7600 0.054 Uiso 1 1 calc R U
H32B H 0.5832 0.6711 0.7723 0.054 Uiso 1 1 calc R U
C33 C 0.5613(3) 0.6098(3) 0.70716(13) 0.0391(11) Uani 1 1 d . .
C34 C 0.4870(3) 0.5378(3) 0.65468(14) 0.0464(13) Uani 1 1 d . .
H34A H 0.4284 0.5507 0.6456 0.056 Uiso 1 1 calc R U
H34B H 0.4834 0.4993 0.6747 0.056 Uiso 1 1 calc R U
C35 C 0.5837(3) 0.4408(3) 0.62960(14) 0.0429(12) Uani 1 1 d . .
C36 C 0.6679(3) 0.3491(3) 0.59381(14) 0.0491(13) Uani 1 1 d . .
H36A H 0.6527 0.3136 0.6138 0.059 Uiso 1 1 calc R U
H36B H 0.6542 0.3236 0.5696 0.059 Uiso 1 1 calc R U
C37 C 0.8091(3) 0.3468(3) 0.62956(14) 0.0415(12) Uani 1 1 d . .
C38 C 0.9635(3) 0.3509(3) 0.64961(13) 0.0429(12) Uani 1 1 d . .
H38A H 0.9443 0.3146 0.6685 0.052 Uiso 1 1 calc R U
H38B H 1.0078 0.3250 0.6359 0.052 Uiso 1 1 calc R U
C39 C 0.9944(3) 0.4306(3) 0.70680(14) 0.0409(12) Uani 1 1 d . .
C40 C 1.0673(3) 0.5130(3) 0.75620(14) 0.0505(13) Uani 1 1 d . .
H40A H 1.1290 0.5087 0.7622 0.061 Uiso 1 1 calc R U
H40B H 1.0387 0.4769 0.7725 0.061 Uiso 1 1 calc R U
C41 C 1.2672(3) 1.1530(3) 0.47422(13) 0.0469(13) Uani 1 1 d . .
H41A H 1.2409 1.1979 0.4614 0.056 Uiso 1 1 calc R U
H41B H 1.3283 1.1640 0.4790 0.056 Uiso 1 1 calc R U
C42 C 1.1609(3) 1.1864(3) 0.52138(15) 0.0454(13) Uani 1 1 d . .
C43 C 1.0966(3) 1.2216(3) 0.58075(15) 0.0556(14) Uani 1 1 d . .
H43A H 1.0781 1.2665 0.5655 0.067 Uiso 1 1 calc R U
H43B H 1.1293 1.2408 0.6032 0.067 Uiso 1 1 calc R U
C44 C 0.9399(4) 1.1957(3) 0.57718(16) 0.0502(14) Uani 1 1 d . .
C45 C 0.7902(4) 1.1626(3) 0.59081(16) 0.0608(15) Uani 1 1 d . .
H45A H 0.7765 1.2092 0.5760 0.073 Uiso 1 1 calc R U
H45B H 0.7628 1.1673 0.6148 0.073 Uiso 1 1 calc R U
C46 C 1.4102(3) 1.0472(3) 0.44897(16) 0.0643(16) Uani 1 1 d . .
H46A H 1.4268 1.0708 0.4731 0.096 Uiso 1 1 calc R U
H46B H 1.4158 1.0846 0.4290 0.096 Uiso 1 1 calc R U
H46C H 1.4470 1.0033 0.4448 0.096 Uiso 1 1 calc R U
C47 C 1.3170(3) 1.0199(3) 0.44902(14) 0.0448(12) Uani 1 1 d . .
C48 C 1.2743(3) 1.1039(3) 0.54286(13) 0.0466(13) Uani 1 1 d . .
H48 H 1.3335 1.1234 0.5472 0.056 Uiso 1 1 calc R U
C49 C 1.2173(3) 1.1236(3) 0.57609(13) 0.0459(13) Uani 1 1 d . .
H49 H 1.2507 1.1493 0.5970 0.055 Uiso 1 1 calc R U
C50 C 1.0206(3) 1.1314(3) 0.62602(13) 0.0451(13) Uani 1 1 d . .
H50 H 1.0479 1.1567 0.6486 0.054 Uiso 1 1 calc R U
C51 C 0.9233(3) 1.1173(3) 0.63021(14) 0.0474(13) Uani 1 1 d . .
H51 H 0.9049 1.1377 0.6545 0.057 Uiso 1 1 calc R U
C52 C 0.7167(3) 1.0269(3) 0.58719(13) 0.0430(12) Uani 1 1 d . .
C53 C 0.6491(3) 1.0467(3) 0.61536(16) 0.0659(16) Uani 1 1 d . .
H53A H 0.6768 1.0702 0.6377 0.099 Uiso 1 1 calc R U
H53B H 0.6200 0.9999 0.6224 0.099 Uiso 1 1 calc R U
H53C H 0.6080 1.0826 0.6038 0.099 Uiso 1 1 calc R U
C54 C 1.2626(4) 0.9008(3) 0.46812(17) 0.0560(14) Uani 1 1 d . .
C55 C 1.3308(3) 0.9748(3) 0.51948(15) 0.0578(15) Uani 1 1 d . .
H55A H 1.3868 1.0002 0.5215 0.069 Uiso 1 1 calc R U
H55B H 1.3376 0.9233 0.5308 0.069 Uiso 1 1 calc R U
C56 C 1.2222(3) 0.9884(3) 0.56856(15) 0.0506(13) Uani 1 1 d . .
C57 C 1.1456(3) 1.0364(3) 0.62283(14) 0.0521(14) Uani 1 1 d . .
H57A H 1.1741 1.0692 0.6422 0.062 Uiso 1 1 calc R U
H57B H 1.1541 0.9826 0.6307 0.062 Uiso 1 1 calc R U
C58 C 0.9926(3) 0.9983(3) 0.62584(12) 0.0421(12) Uani 1 1 d . .
C59 C 0.8380(3) 0.9936(3) 0.63707(13) 0.0421(12) Uani 1 1 d . .
H59A H 0.8063 1.0254 0.6543 0.050 Uiso 1 1 calc R U
H59B H 0.8540 0.9456 0.6503 0.050 Uiso 1 1 calc R U
C60 C 0.7967(3) 0.9135(3) 0.58183(13) 0.0361(11) Uani 1 1 d . .
N1 N 1.0139(2) 0.7758(2) 0.74882(10) 0.0407(10) Uani 1 1 d . .
N2 N 0.8676(2) 0.8250(2) 0.74101(10) 0.0392(9) Uani 1 1 d . .
N3 N 0.7405(3) 0.8118(2) 0.71011(10) 0.0399(9) Uani 1 1 d . .
N4 N 0.6244(3) 0.7712(2) 0.66644(11) 0.0438(10) Uani 1 1 d . .
N5 N 0.5560(3) 0.7012(2) 0.62120(11) 0.0449(10) Uani 1 1 d . .
N6 N 0.5589(3) 0.5987(2) 0.57417(11) 0.0447(10) Uani 1 1 d . .
N7 N 0.6385(3) 0.5134(2) 0.54474(11) 0.0446(10) Uani 1 1 d . .
N8 N 0.7875(3) 0.4695(2) 0.55431(10) 0.0419(10) Uani 1 1 d . .
N9 N 0.9150(3) 0.4841(2) 0.58441(10) 0.0393(9) Uani 1 1 d . .
N10 N 1.0284(2) 0.5293(2) 0.62885(10) 0.0379(9) Uani 1 1 d . .
N11 N 1.0989(2) 0.5917(2) 0.67583(11) 0.0396(9) Uani 1 1 d . .
N12 N 1.1015(3) 0.6906(2) 0.72479(11) 0.0428(10) Uani 1 1 d . .
N13 N 0.9635(3) 0.6799(2) 0.79392(11) 0.0441(10) Uani 1 1 d . .
N14 N 0.8194(3) 0.7325(2) 0.78712(11) 0.0411(10) Uani 1 1 d . .
N15 N 0.6858(3) 0.7344(2) 0.76166(10) 0.0402(10) Uani 1 1 d . .
N16 N 0.5760(2) 0.6861(2) 0.71620(10) 0.0422(10) Uani 1 1 d . .
N17 N 0.5279(2) 0.6069(2) 0.67049(10) 0.0407(10) Uani 1 1 d . .
N18 N 0.5313(3) 0.5036(2) 0.62371(10) 0.0426(10) Uani 1 1 d . .
N19 N 0.6156(2) 0.4193(2) 0.59585(10) 0.0412(10) Uani 1 1 d . .
N20 N 0.7591(2) 0.3634(2) 0.59754(10) 0.0375(9) Uani 1 1 d . .
N21 N 0.8914(2) 0.3689(2) 0.62317(10) 0.0402(9) Uani 1 1 d . .
N22 N 1.0014(2) 0.4178(2) 0.66897(10) 0.0397(10) Uani 1 1 d . .
N23 N 1.0491(3) 0.4903(2) 0.71713(10) 0.0418(10) Uani 1 1 d . .
N24 N 1.0402(2) 0.5917(2) 0.76489(10) 0.0406(10) Uani 1 1 d . .
N25 N 1.2575(2) 1.0858(2) 0.44938(10) 0.0390(9) Uani 1 1 d . .
N26 N 1.2283(3) 1.1418(2) 0.51056(10) 0.0442(10) Uani 1 1 d . .
N27 N 1.1523(3) 1.1746(2) 0.55907(11) 0.0462(10) Uani 1 1 d . .
N28 N 1.0206(3) 1.1814(2) 0.59277(12) 0.0479(11) Uani 1 1 d . .
N29 N 0.8823(3) 1.1586(2) 0.59846(12) 0.0491(11) Uani 1 1 d . .
N30 N 0.7546(3) 1.0957(2) 0.57041(13) 0.0526(11) Uani 1 1 d . .
N31 N 1.3044(3) 0.9661(2) 0.47989(12) 0.0499(11) Uani 1 1 d . .
N32 N 1.2707(3) 1.0196(2) 0.54130(11) 0.0492(11) Uani 1 1 d . .
N33 N 1.1860(3) 1.0483(2) 0.58745(11) 0.0463(10) Uani 1 1 d . .
N34 N 1.0537(3) 1.0536(2) 0.62090(11) 0.0443(10) Uani 1 1 d . .
N35 N 0.9150(3) 1.0340(2) 0.62843(11) 0.0418(10) Uani 1 1 d . .
N36 N 0.7819(2) 0.9749(2) 0.60440(10) 0.0380(9) Uani 1 1 d . .
O1 O 1.0473(2) 0.78916(18) 0.68662(9) 0.0435(8) Uani 1 1 d . .
O2 O 0.8597(2) 0.83357(18) 0.67564(8) 0.0431(8) Uani 1 1 d . .
O1W O 0.9033(3) 0.6692(3) 0.68041(13) 0.0903(14) Uani 1 1 d . .
O3 O 0.6706(2) 0.7774(2) 0.60538(9) 0.0559(9) Uani 1 1 d . .
O2W O 1.1216(2) 0.80746(19) 0.61399(10) 0.0596(10) Uani 1 1 d . .
O4 O 0.6672(2) 0.6439(2) 0.53877(10) 0.0592(10) Uani 1 1 d . .
O3W O 0.9845(2) 0.7687(3) 0.56107(10) 0.0768(12) Uani 1 1 d . .
O5 O 0.8540(2) 0.58880(18) 0.55266(10) 0.0553(9) Uani 1 1 d . .
O4W O 0.8366(2) 0.70436(19) 0.60503(11) 0.0654(10) Uani 1 1 d . .
O6 O 1.0389(2) 0.66197(17) 0.62531(9) 0.0468(8) Uani 1 1 d . .
O7 O 0.9141(2) 0.5547(2) 0.79077(10) 0.0592(10) Uani 1 1 d . .
O8 O 0.7260(2) 0.63341(19) 0.80210(9) 0.0517(9) Uani 1 1 d . .
O9 O 0.5728(2) 0.55461(19) 0.72861(9) 0.0501(9) Uani 1 1 d . .
O10 O 0.5985(2) 0.4087(2) 0.66003(9) 0.0569(9) Uani 1 1 d . .
O11 O 0.7857(2) 0.3139(2) 0.65773(9) 0.0539(9) Uani 1 1 d . .
O12 O 0.9494(2) 0.39501(19) 0.72784(9) 0.0517(9) Uani 1 1 d . .
O13 O 1.0061(2) 0.92767(18) 0.62767(9) 0.0458(8) Uani 1 1 d . .
O14 O 0.8521(2) 0.86237(17) 0.58945(8) 0.0425(8) Uani 1 1 d . .
O15 O 1.1184(2) 1.2308(2) 0.50108(10) 0.0600(10) Uani 1 1 d . .
O16 O 0.9227(2) 1.23858(19) 0.55003(11) 0.0613(10) Uani 1 1 d . .
O17 O 1.2440(3) 0.8453(2) 0.48803(12) 0.0781(12) Uani 1 1 d . .
O18 O 1.2121(2) 0.9196(2) 0.57473(11) 0.0690(11) Uani 1 1 d . .
Pr1 Pr 0.96174(2) 0.78753(2) 0.62760(2) 0.04144(10) Uani 1 1 d . .
O21 O 0.1761(5) 0.2923(5) 0.6600(2) 0.183(4) Uani 1 1 d D U
O23 O 0.0999(6) 0.2300(6) 0.7068(3) 0.257(6) Uani 1 1 d D U
N37 N 0.1502(6) 0.2850(6) 0.6931(3) 0.170(5) Uani 1 1 d D U
O22 O 0.1817(6) 0.3366(5) 0.7192(3) 0.239(5) Uani 1 1 d D U
O24 O 0.5789(7) 0.2080(5) 0.5487(3) 0.312(8) Uani 1 1 d D U
O25 O 0.4770(6) 0.1411(8) 0.5359(4) 0.301(7) Uani 1 1 d D U
N38 N 0.5290(8) 0.1822(7) 0.5202(3) 0.198(4) Uani 1 1 d D U
O26 O 0.5436(7) 0.2012(6) 0.4843(3) 0.259(5) Uani 1 1 d D U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Pr Pr -0.2180 2.8214 '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
O1 C1 N1 124.7(5) . .
O1 C1 N12 124.2(4) . .
N1 C1 N12 111.0(4) . .
N2 C2 N1 114.7(4) . .
O2 C3 N2 125.4(4) . .
O2 C3 N3 124.8(4) . .
N2 C3 N3 109.7(4) . .
N4 C4 N3 113.2(4) . .
O3 C5 N5 126.7(5) . .
O3 C5 N4 124.7(5) . .
N5 C5 N4 108.6(4) . .
N5 C6 N6 114.2(4) . .
O4 C7 N6 125.3(5) . .
O4 C7 N7 126.2(5) . .
N6 C7 N7 108.5(4) . .
N7 C8 N8 114.9(4) . .
O5 C9 N8 126.4(5) . .
O5 C9 N9 124.5(5) . .
N8 C9 N9 109.1(4) . .
N9 C10 N10 113.4(4) . .
O6 C11 N10 125.4(4) . .
O6 C11 N11 125.2(4) . .
N10 C11 N11 109.4(4) . .
N11 C12 N12 113.3(4) . .
N13 C13 N1 113.4(4) . .
N13 C13 C14 112.1(4) . .
N1 C13 C14 109.7(4) . .
N13 C13 C27 103.0(4) . .
N1 C13 C27 102.2(4) . .
C14 C13 C27 116.0(4) . .
N14 C15 N2 112.9(4) . .
N14 C15 C16 103.2(4) . .
N2 C15 C16 103.3(4) . .
N15 C16 N3 113.8(4) . .
N15 C16 C15 103.4(4) . .
N3 C16 C15 102.8(4) . .
N16 C17 N4 115.2(4) . .
N16 C17 C18 102.7(4) . .
N4 C17 C18 102.5(4) . .
N5 C18 N17 115.0(4) . .
N5 C18 C17 104.3(4) . .
N17 C18 C17 103.6(4) . .
N18 C19 N6 113.3(4) . .
N18 C19 C20 111.4(4) . .
N6 C19 C20 111.9(4) . .
N18 C19 C21 102.2(3) . .
N6 C19 C21 102.3(4) . .
C20 C19 C21 115.1(4) . .
N19 C21 N7 114.4(4) . .
N19 C21 C22 110.3(4) . .
N7 C21 C22 111.9(4) . .
N19 C21 C19 102.4(3) . .
N7 C21 C19 102.0(4) . .
C22 C21 C19 115.3(4) . .
N20 C23 N8 114.9(4) . .
N20 C23 C24 104.1(4) . .
N8 C23 C24 103.5(4) . .
N21 C24 N9 114.8(4) . .
N21 C24 C23 102.7(4) . .
N9 C24 C23 103.4(4) . .
N22 C25 N10 115.0(4) . .
N22 C25 C26 103.7(4) . .
N10 C25 C26 103.0(4) . .
N23 C26 N11 114.9(4) . .
N23 C26 C25 102.3(4) . .
N11 C26 C25 103.3(4) . .
N24 C27 N12 112.2(4) . .
N24 C27 C28 112.4(4) . .
N12 C27 C28 111.3(4) . .
N24 C27 C13 102.3(4) . .
N12 C27 C13 102.4(4) . .
C28 C27 C13 115.7(4) . .
O7 C29 N24 126.1(5) . .
O7 C29 N13 124.4(5) . .
N24 C29 N13 109.5(4) . .
N14 C30 N13 112.9(4) . .
O8 C31 N15 125.7(5) . .
O8 C31 N14 126.1(5) . .
N15 C31 N14 108.2(4) . .
N15 C32 N16 113.3(4) . .
O9 C33 N16 125.9(4) . .
O9 C33 N17 126.3(4) . .
N16 C33 N17 107.7(4) . .
N17 C34 N18 114.0(4) . .
O10 C35 N18 125.1(5) . .
O10 C35 N19 125.8(5) . .
N18 C35 N19 109.1(4) . .
N20 C36 N19 113.8(4) . .
O11 C37 N20 126.2(5) . .
O11 C37 N21 126.3(5) . .
N20 C37 N21 107.4(4) . .
N22 C38 N21 114.3(4) . .
O12 C39 N22 126.8(5) . .
O12 C39 N23 125.9(5) . .
N22 C39 N23 107.3(4) . .
N23 C40 N24 114.2(4) . .
N25 C41 N26 113.0(4) . .
O15 C42 N27 126.1(5) . .
O15 C42 N26 125.8(5) . .
N27 C42 N26 108.0(5) . .
N27 C43 N28 114.4(4) . .
O16 C44 N29 126.3(6) . .
O16 C44 N28 125.3(5) . .
N29 C44 N28 108.2(5) . .
N29 C45 N30 113.7(4) . .
N31 C47 N25 111.9(4) . .
N31 C47 C46 111.6(4) . .
N25 C47 C46 111.4(4) . .
N31 C47 C52 103.3(4) . 3_776
N25 C47 C52 102.8(4) . 3_776
C46 C47 C52 115.4(4) . 3_776
N32 C48 N26 113.5(4) . .
N32 C48 C49 102.9(4) . .
N26 C48 C49 102.5(4) . .
N27 C49 N33 114.9(4) . .
N27 C49 C48 103.7(4) . .
N33 C49 C48 103.4(4) . .
N34 C50 N28 115.4(4) . .
N34 C50 C51 102.9(4) . .
N28 C50 C51 102.5(4) . .
N35 C51 N29 114.9(4) . .
N35 C51 C50 103.7(4) . .
N29 C51 C50 103.8(4) . .
N36 C52 N30 112.3(4) . .
N36 C52 C53 110.8(4) . .
N30 C52 C53 113.0(4) . .
N36 C52 C47 102.4(4) . 3_776
N30 C52 C47 102.0(4) . 3_776
C53 C52 C47 115.6(4) . 3_776
O17 C54 N31 126.5(6) . .
O17 C54 N30 124.2(6) . 3_776
N31 C54 N30 109.3(5) . 3_776
N31 C55 N32 114.2(4) . .
O18 C56 N33 125.9(5) . .
O18 C56 N32 126.2(5) . .
N33 C56 N32 107.9(5) . .
N33 C57 N34 114.0(4) . .
O13 C58 N35 126.2(4) . .
O13 C58 N34 125.1(5) . .
N35 C58 N34 108.7(4) . .
N35 C59 N36 114.4(4) . .
O14 C60 N25 124.9(4) . 3_776
O14 C60 N36 124.3(4) . .
N25 C60 N36 110.8(4) 3_776 .
C1 N1 C2 121.1(4) . .
C1 N1 C13 112.1(4) . .
C2 N1 C13 126.8(4) . .
C3 N2 C2 125.0(4) . .
C3 N2 C15 112.2(4) . .
C2 N2 C15 122.7(4) . .
C3 N3 C4 122.5(4) . .
C3 N3 C16 111.3(4) . .
C4 N3 C16 120.7(4) . .
C5 N4 C4 121.6(4) . .
C5 N4 C17 111.9(4) . .
C4 N4 C17 123.8(4) . .
C5 N5 C6 123.5(4) . .
C5 N5 C18 111.9(4) . .
C6 N5 C18 124.2(4) . .
C7 N6 C6 120.1(4) . .
C7 N6 C19 113.6(4) . .
C6 N6 C19 126.0(4) . .
C7 N7 C8 120.4(4) . .
C7 N7 C21 113.5(4) . .
C8 N7 C21 124.8(4) . .
C9 N8 C23 112.3(4) . .
C9 N8 C8 122.9(4) . .
C23 N8 C8 123.3(4) . .
C9 N9 C10 121.8(4) . .
C9 N9 C24 110.8(4) . .
C10 N9 C24 121.7(4) . .
C11 N10 C10 121.9(4) . .
C11 N10 C25 111.8(4) . .
C10 N10 C25 122.0(4) . .
C11 N11 C26 111.7(4) . .
C11 N11 C12 124.5(4) . .
C26 N11 C12 123.1(4) . .
C1 N12 C12 121.4(4) . .
C1 N12 C27 111.9(4) . .
C12 N12 C27 126.3(4) . .
C29 N13 C13 112.4(4) . .
C29 N13 C30 121.2(4) . .
C13 N13 C30 126.3(4) . .
C31 N14 C30 122.1(4) . .
C31 N14 C15 111.1(4) . .
C30 N14 C15 123.1(4) . .
C31 N15 C16 112.3(4) . .
C31 N15 C32 123.0(4) . .
C16 N15 C32 123.6(4) . .
C33 N16 C17 113.1(4) . .
C33 N16 C32 122.9(4) . .
C17 N16 C32 122.9(4) . .
C33 N17 C18 112.1(4) . .
C33 N17 C34 122.0(4) . .
C18 N17 C34 122.7(4) . .
C35 N18 C34 120.9(4) . .
C35 N18 C19 113.0(4) . .
C34 N18 C19 125.8(4) . .
C35 N19 C21 112.9(4) . .
C35 N19 C36 120.0(4) . .
C21 N19 C36 126.0(4) . .
C37 N20 C36 123.5(4) . .
C37 N20 C23 112.3(4) . .
C36 N20 C23 124.0(4) . .
C37 N21 C24 113.1(4) . .
C37 N21 C38 122.1(4) . .
C24 N21 C38 124.2(4) . .
C39 N22 C25 112.7(4) . .
C39 N22 C38 122.5(4) . .
C25 N22 C38 123.5(4) . .
C39 N23 C26 112.7(4) . .
C39 N23 C40 122.7(4) . .
C26 N23 C40 122.1(4) . .
C29 N24 C40 120.4(4) . .
C29 N24 C27 112.4(4) . .
C40 N24 C27 125.5(4) . .
C60 N25 C41 121.6(4) 3_776 .
C60 N25 C47 111.4(4) 3_776 .
C41 N25 C47 125.2(4) . .
C42 N26 C41 122.3(4) . .
C42 N26 C48 112.3(4) . .
C41 N26 C48 122.1(4) . .
C42 N27 C43 122.2(4) . .
C42 N27 C49 113.0(4) . .
C43 N27 C49 123.4(4) . .
C44 N28 C50 112.9(4) . .
C44 N28 C43 122.7(4) . .
C50 N28 C43 123.7(5) . .
C44 N29 C51 112.6(5) . .
C44 N29 C45 123.5(5) . .
C51 N29 C45 123.9(4) . .
C54 N30 C45 120.2(5) 3_776 .
C54 N30 C52 112.2(4) 3_776 .
C45 N30 C52 126.4(4) . .
C54 N31 C55 119.2(5) . .
C54 N31 C47 112.6(4) . .
C55 N31 C47 128.2(4) . .
C56 N32 C48 112.8(4) . .
C56 N32 C55 123.9(4) . .
C48 N32 C55 121.4(4) . .
C56 N33 C57 121.8(4) . .
C56 N33 C49 112.6(4) . .
C57 N33 C49 122.4(4) . .
C58 N34 C50 111.9(4) . .
C58 N34 C57 122.9(4) . .
C50 N34 C57 122.4(4) . .
C58 N35 C59 123.4(4) . .
C58 N35 C51 112.0(4) . .
C59 N35 C51 123.2(4) . .
C60 N36 C59 122.0(4) . .
C60 N36 C52 111.9(4) . .
C59 N36 C52 124.8(4) . .
C1 O1 Pr1 139.3(3) . .
C3 O2 Pr1 149.2(3) . .
C11 O6 Pr1 144.7(3) . .
C58 O13 Pr1 154.2(3) . .
C60 O14 Pr1 158.3(3) . .
O1 Pr1 O3W 137.52(12) . .
O1 Pr1 O14 142.63(10) . .
O3W Pr1 O14 71.12(11) . .
O1 Pr1 O6 78.08(11) . .
O3W Pr1 O6 75.66(12) . .
O14 Pr1 O6 139.24(10) . .
O1 Pr1 O13 81.34(10) . .
O3W Pr1 O13 94.23(13) . .
O14 Pr1 O13 71.40(10) . .
O6 Pr1 O13 134.83(11) . .
O1 Pr1 O4W 131.42(11) . .
O3W Pr1 O4W 76.73(14) . .
O14 Pr1 O4W 68.05(11) . .
O6 Pr1 O4W 81.99(11) . .
O13 Pr1 O4W 139.24(11) . .
O1 Pr1 O2 75.67(11) . .
O3W Pr1 O2 146.14(11) . .
O14 Pr1 O2 76.13(10) . .
O6 Pr1 O2 128.53(10) . .
O13 Pr1 O2 83.19(10) . .
O4W Pr1 O2 83.37(12) . .
O1 Pr1 O2W 70.69(11) . .
O3W Pr1 O2W 68.88(13) . .
O14 Pr1 O2W 118.08(11) . .
O6 Pr1 O2W 68.64(11) . .
O13 Pr1 O2W 66.70(10) . .
O4W Pr1 O2W 138.99(12) . .
O2 Pr1 O2W 137.35(11) . .
O1 Pr1 O1W 68.63(12) . .
O3W Pr1 O1W 126.26(14) . .
O14 Pr1 O1W 118.45(12) . .
O6 Pr1 O1W 65.49(11) . .
O13 Pr1 O1W 139.50(11) . .
O4W Pr1 O1W 62.79(12) . .
O2 Pr1 O1W 63.91(11) . .
O2W Pr1 O1W 123.16(11) . .
O21 N37 O23 129.0(12) . .
O21 N37 O22 116.2(12) . .
O23 N37 O22 114.6(11) . .
O25 N38 O24 102.9(11) . .
O25 N38 O26 135.9(14) . .
O24 N38 O26 121.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.252(5) .
C1 N1 1.332(6) .
C1 N12 1.335(6) .
C2 N2 1.431(6) .
C2 N1 1.443(6) .
C3 O2 1.242(5) .
C3 N2 1.345(6) .
C3 N3 1.352(6) .
C4 N4 1.433(6) .
C4 N3 1.441(6) .
C5 O3 1.224(5) .
C5 N5 1.349(6) .
C5 N4 1.377(6) .
C6 N5 1.429(6) .
C6 N6 1.447(6) .
C7 O4 1.210(5) .
C7 N6 1.360(6) .
C7 N7 1.361(6) .
C8 N7 1.437(6) .
C8 N8 1.452(6) .
C9 O5 1.226(5) .
C9 N8 1.343(6) .
C9 N9 1.360(6) .
C10 N9 1.440(6) .
C10 N10 1.443(6) .
C11 O6 1.228(5) .
C11 N10 1.343(6) .
C11 N11 1.358(6) .
C12 N11 1.443(5) .
C12 N12 1.447(6) .
C13 N13 1.456(6) .
C13 N1 1.469(6) .
C13 C14 1.521(6) .
C13 C27 1.567(7) .
C15 N14 1.446(5) .
C15 N2 1.454(5) .
C15 C16 1.535(6) .
C16 N15 1.436(5) .
C16 N3 1.475(5) .
C17 N16 1.436(6) .
C17 N4 1.443(6) .
C17 C18 1.536(6) .
C18 N5 1.437(6) .
C18 N17 1.441(6) .
C19 N18 1.461(5) .
C19 N6 1.462(6) .
C19 C20 1.515(6) .
C19 C21 1.593(7) .
C21 N19 1.454(6) .
C21 N7 1.469(6) .
C21 C22 1.518(7) .
C23 N20 1.439(5) .
C23 N8 1.439(5) .
C23 C24 1.524(6) .
C24 N21 1.443(5) .
C24 N9 1.453(5) .
C25 N22 1.427(5) .
C25 N10 1.450(5) .
C25 C26 1.537(6) .
C26 N23 1.433(5) .
C26 N11 1.440(5) .
C27 N24 1.467(6) .
C27 N12 1.467(6) .
C27 C28 1.512(7) .
C29 O7 1.220(5) .
C29 N24 1.352(6) .
C29 N13 1.355(6) .
C30 N14 1.427(6) .
C30 N13 1.462(6) .
C31 O8 1.228(5) .
C31 N15 1.359(6) .
C31 N14 1.366(6) .
C32 N15 1.440(6) .
C32 N16 1.448(6) .
C33 O9 1.217(5) .
C33 N16 1.361(6) .
C33 N17 1.362(6) .
C34 N17 1.441(6) .
C34 N18 1.445(6) .
C35 O10 1.214(5) .
C35 N18 1.357(6) .
C35 N19 1.363(6) .
C36 N20 1.433(6) .
C36 N19 1.455(6) .
C37 O11 1.214(5) .
C37 N20 1.359(6) .
C37 N21 1.364(6) .
C38 N22 1.441(6) .
C38 N21 1.445(6) .
C39 O12 1.211(5) .
C39 N22 1.359(6) .
C39 N23 1.365(6) .
C40 N23 1.440(6) .
C40 N24 1.450(6) .
C41 N25 1.448(5) .
C41 N26 1.458(6) .
C42 O15 1.212(6) .
C42 N27 1.355(6) .
C42 N26 1.366(6) .
C43 N27 1.434(6) .
C43 N28 1.450(6) .
C44 O16 1.221(6) .
C44 N29 1.357(6) .
C44 N28 1.359(7) .
C45 N29 1.439(6) .
C45 N30 1.445(6) .
C46 C47 1.519(7) .
C47 N31 1.446(6) .
C47 N25 1.459(6) .
C47 C52 1.568(7) 3_776
C48 N32 1.447(6) .
C48 N26 1.458(6) .
C48 C49 1.544(6) .
C49 N27 1.438(6) .
C49 N33 1.442(6) .
C50 N34 1.445(6) .
C50 N28 1.450(6) .
C50 C51 1.543(7) .
C51 N35 1.434(6) .
C51 N29 1.438(6) .
C52 N36 1.452(6) .
C52 N30 1.458(6) .
C52 C53 1.523(6) .
C52 C47 1.569(7) 3_776
C54 O17 1.225(6) .
C54 N31 1.347(7) .
C54 N30 1.367(7) 3_776
C55 N31 1.435(6) .
C55 N32 1.461(6) .
C56 O18 1.211(6) .
C56 N33 1.362(6) .
C56 N32 1.362(6) .
C57 N33 1.440(6) .
C57 N34 1.453(6) .
C58 O13 1.230(5) .
C58 N35 1.358(6) .
C58 N34 1.358(6) .
C59 N35 1.429(6) .
C59 N36 1.436(6) .
C60 O14 1.246(5) .
C60 N25 1.342(6) 3_776
C60 N36 1.346(5) .
N25 C60 1.342(6) 3_776
N30 C54 1.367(7) 3_776
O1 Pr1 2.397(3) .
O2 Pr1 2.509(3) .
O1W Pr1 2.930(5) .
O2W Pr1 2.574(3) .
O3W Pr1 2.408(4) .
O4W Pr1 2.499(4) .
O6 Pr1 2.466(3) .
O13 Pr1 2.499(3) .
O14 Pr1 2.463(3) .
O21 N37 1.261(10) .
O23 N37 1.332(12) .
N37 O22 1.344(10) .
O24 N38 1.309(11) .
O25 N38 1.226(11) .
N38 O26 1.335(10) .
