#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:02:24 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237288.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_7237288
loop_
_publ_author_name
'Liao, Wei-Ming'
'Li, Chao-Jie'
'Wu, Xiangwen'
'Zhang, Jian-Hua'
'Wang, Zheng'
'Wang, Hai-Ping'
'Fan, Ya-Nan'
'Pan, Mei'
'Su, Cheng-Yong'
_publ_section_title
;
 Homometallic Ln(iii)-complexes from an ILCT ligand with sensitized
 vis-NIR emission, excitation-dependent PL color tuning and white-light
 emission
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3254
_journal_paper_doi               10.1039/C8TC00458G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C72 H64 N14 O26 Pr2'
_chemical_formula_sum            'C72 H64 N14 O26 Pr2'
_chemical_formula_weight         1823.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.153(4)
_cell_angle_beta                 94.764(3)
_cell_angle_gamma                91.904(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0807(3)
_cell_length_b                   11.0770(5)
_cell_length_c                   32.5012(13)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.1379
_cell_measurement_theta_min      3.2280
_cell_volume                     3613.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20664
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    11.027
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.814
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    GEOM
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         10649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0120P)²+81.7947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                7364
_reflns_number_total             10649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00458g2.cif
_cod_data_source_block           LIFM-24(Pr)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3613.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7237288
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.65466(7) 0.60228(6) 0.37916(2) 0.0291(2) Uani 1 1 d .
Pr2 Pr 1.23090(7) 1.89817(6) 0.12322(2) 0.0303(2) Uani 1 1 d .
O4 O 1.3219(9) 1.8566(8) 0.0583(3) 0.037(2) Uiso 1 1 d .
O5 O 0.8142(9) 0.6271(8) 0.4396(3) 0.036(2) Uiso 1 1 d .
O7 O 1.0490(8) 1.7811(7) 0.1645(3) 0.032(2) Uani 1 1 d .
O8 O 0.6102(9) 0.4223(8) 0.3229(3) 0.039(2) Uani 1 1 d .
O9 O 1.2825(8) 1.6860(8) 0.1312(3) 0.037(2) Uani 1 1 d .
N10 N 0.6727(12) 0.3463(10) 0.4129(3) 0.038(3) Uani 1 1 d .
O11 O 1.2754(9) 1.9178(7) 0.2057(3) 0.034(2) Uani 1 1 d .
O12 O 0.5911(11) 0.5998(8) 0.2978(3) 0.048(3) Uani 1 1 d .
O13 O 0.7115(9) 0.8135(8) 0.3709(3) 0.035(2) Uani 1 1 d .
N14 N 0.5867(10) 0.4875(10) 0.2918(3) 0.029(2) Uani 1 1 d .
N15 N 1.3299(11) 2.0234(8) 0.2071(3) 0.028(2) Uani 1 1 d .
O16 O 1.3068(9) 2.0836(7) 0.1737(3) 0.033(2) Uani 1 1 d .
O17 O 1.3978(10) 2.0625(9) 0.2375(3) 0.046(2) Uani 1 1 d .
N19 N 0.9856(10) 1.8737(9) 0.1729(3) 0.031(3) Uani 1 1 d .
O20 O 0.7677(10) 0.3892(9) 0.3946(3) 0.046(2) Uani 1 1 d .
O22 O 0.8931(10) 1.8697(9) 0.1960(3) 0.050(3) Uani 1 1 d .
N23 N 0.3421(11) 0.9877(10) 0.4713(4) 0.039(3) Uani 1 1 d .
N24 N 1.2176(13) 2.1556(11) 0.0862(3) 0.041(3) Uani 1 1 d .
O25 O 0.4279(10) 0.7237(8) 0.3460(3) 0.043(2) Uani 1 1 d .
C26 C 0.8479(13) 0.7109(11) 0.6291(4) 0.030(3) Uiso 1 1 d .
O27 O 0.5785(9) 0.4138(8) 0.4197(3) 0.037(2) Uani 1 1 d .
N28 N 0.8634(10) 0.5898(9) 0.5642(3) 0.033(3) Uani 1 1 d .
O29 O 0.5309(9) 0.6892(8) 0.4340(3) 0.038(2) Uani 1 1 d .
O30 O 0.6739(15) 0.2407(9) 0.4238(3) 0.078(4) Uani 1 1 d .
N31 N 1.2710(10) 1.4242(9) 0.2178(3) 0.032(3) Uani 1 1 d .
O32 O 1.2099(15) 2.2607(10) 0.0786(4) 0.083(4) Uani 1 1 d .
C34 C 0.7199(14) 0.7357(10) 0.6377(4) 0.032(3) Uani 1 1 d .
H34 H 0.6507 0.6791 0.6314 0.039 Uiso 1 1 calc R
O35 O 1.1198(9) 2.0845(8) 0.0892(3) 0.039(2) Uani 1 1 d .
O37 O 1.0431(8) 1.8236(8) 0.0742(3) 0.034(2) Uani 1 1 d .
O38 O 0.5614(10) 0.4464(9) 0.2565(3) 0.043(2) Uani 1 1 d .
O39 O 1.0187(9) 1.9692(8) 0.1559(3) 0.043(2) Uani 1 1 d .
N40 N 1.2946(11) 1.9227(9) -0.0650(4) 0.038(3) Uani 1 1 d .
O41 O 1.3313(12) 2.1052(10) 0.0923(3) 0.059(3) Uani 1 1 d .
C42 C 1.2559(14) 1.8037(11) -0.1304(4) 0.033(3) Uani 1 1 d .
O43 O 0.2561(10) 0.6128(9) 0.3235(4) 0.054(3) Uani 1 1 d .
C45 C 0.9624(13) 0.6368(11) 0.5432(4) 0.035(3) Uani 1 1 d .
H45 H 1.0427 0.6605 0.5577 0.042 Uiso 1 1 calc R
N46 N 0.8600(12) 1.5172(9) 0.0245(4) 0.039(3) Uani 1 1 d .
C48 C 1.2895(13) 1.4777(11) 0.1483(4) 0.036(3) Uani 1 1 d .
H48 H 1.3016 1.4538 0.1213 0.043 Uiso 1 1 calc R
O49 O 0.4116(9) 0.5366(8) 0.3635(3) 0.040(2) Uiso 1 1 d .
C50 C 0.9247(14) 0.9040(13) 0.6559(4) 0.040(4) Uani 1 1 d .
H50 H 0.9935 0.9616 0.6614 0.049 Uiso 1 1 calc R
C51 C 0.4089(14) 0.7858(13) 0.4825(4) 0.042(4) Uani 1 1 d .
H51 H 0.4116 0.7192 0.4995 0.050 Uiso 1 1 calc R
C52 C 1.2785(12) 1.6049(11) 0.1585(4) 0.028(3) Uani 1 1 d .
C53 C 1.1102(11) 1.2965(11) 0.2519(4) 0.028(3) Uani 1 1 d .
C55 C 1.2834(14) 1.9261(11) -0.1105(4) 0.034(3) Uani 1 1 d .
H55A H 1.3656 1.9601 -0.1196 0.041 Uiso 1 1 calc R
H55B H 1.2121 1.9787 -0.1195 0.041 Uiso 1 1 calc R
C56 C 0.4695(13) 0.8934(11) 0.4227(4) 0.033(3) Uani 1 1 d .
H56 H 0.5121 0.8988 0.3984 0.040 Uiso 1 1 calc R
N57 N 0.3660(11) 0.6259(9) 0.3447(4) 0.037(3) Uani 1 1 d .
C58 C 0.9243(12) 1.1606(11) 0.2338(4) 0.031(3) Uani 1 1 d .
H58 H 0.8893 1.0910 0.2198 0.037 Uiso 1 1 calc R
C59 C 0.3445(14) 0.8847(13) 0.4939(5) 0.041(4) Uani 1 1 d .
H59 H 0.3002 0.8826 0.5179 0.049 Uiso 1 1 calc R
C60 C 1.2640(14) 1.5420(11) 0.2288(4) 0.037(3) Uani 1 1 d .
H60 H 1.2567 1.5625 0.2564 0.044 Uiso 1 1 calc R
C62 C 0.6853(13) 0.9711(11) 0.2750(4) 0.032(3) Uiso 1 1 d .
H62 H 0.6793 0.9542 0.2467 0.039 Uiso 1 1 calc R
C65 C 1.3567(15) 1.7404(13) -0.1462(5) 0.041(4) Uani 1 1 d .
H65 H 1.4424 1.7751 -0.1445 0.050 Uiso 1 1 calc R
C66 C 0.7014(13) 1.1883(11) 0.2596(4) 0.032(3) Uani 1 1 d .
H66A H 0.6527 1.2561 0.2692 0.038 Uiso 1 1 calc R
H66B H 0.6605 1.1627 0.2326 0.038 Uiso 1 1 calc R
C67 C 0.8274(13) 0.6150(10) 0.4782(4) 0.028(3) Uani 1 1 d .
N68 N 0.6912(10) 1.0881(9) 0.2884(3) 0.032(3) Uani 1 1 d .
C69 C 1.4091(14) 1.8750(11) -0.0459(5) 0.037(3) Uani 1 1 d .
H69 H 1.4792 1.8567 -0.0616 0.045 Uiso 1 1 calc R
C70 C 1.0284(14) 1.3654(11) 0.2738(4) 0.037(3) Uani 1 1 d .
H70 H 1.0632 1.4360 0.2872 0.045 Uiso 1 1 calc R
C71 C 0.4061(14) 0.9888(12) 0.4363(4) 0.037(3) Uani 1 1 d .
H71 H 0.4061 1.0589 0.4210 0.044 Uiso 1 1 calc R
C72 C 1.2554(13) 1.3292(11) 0.2490(4) 0.032(3) Uani 1 1 d .
H72A H 1.2950 1.3584 0.2757 0.039 Uiso 1 1 calc R
H72B H 1.3018 1.2579 0.2413 0.039 Uiso 1 1 calc R
C73 C 0.8477(14) 1.6248(13) 0.0045(5) 0.042(4) Uani 1 1 d .
H73 H 0.7937 1.6286 -0.0200 0.051 Uiso 1 1 calc R
C75 C 0.7464(14) 0.5553(12) 0.5432(5) 0.042(4) Uani 1 1 d .
H75 H 0.6781 0.5230 0.5576 0.050 Uiso 1 1 calc R
C77 C 0.9911(14) 1.7260(12) 0.0587(4) 0.036(3) Uani 1 1 d .
C78 C 1.1284(13) 1.7507(12) -0.1336(4) 0.034(3) Uani 1 1 d .
H78 H 1.0581 1.7916 -0.1237 0.041 Uiso 1 1 calc R
C79 C 1.0569(13) 1.1916(11) 0.2316(4) 0.034(3) Uani 1 1 d .
H79 H 1.1103 1.1431 0.2166 0.041 Uiso 1 1 calc R
C80 C 0.7039(12) 1.1114(12) 0.3300(4) 0.033(3) Uani 1 1 d .
H80 H 0.7087 1.1913 0.3394 0.040 Uiso 1 1 calc R
C81 C 0.9149(16) 1.7265(12) 0.0208(5) 0.050(4) Uani 1 1 d .
H81 H 0.9097 1.7978 0.0062 0.060 Uiso 1 1 calc R
C82 C 0.8420(14) 1.2280(11) 0.2558(4) 0.032(3) Uani 1 1 d .
C83 C 1.2089(13) 1.5760(11) -0.1665(4) 0.031(3) Uani 1 1 d .
C84 C 0.7097(12) 1.0225(11) 0.3579(4) 0.029(3) Uani 1 1 d .
H84 H 0.7169 1.0421 0.3860 0.035 Uiso 1 1 calc R
C85 C 1.2020(14) 1.9314(11) -0.0007(4) 0.035(3) Uani 1 1 d .
H85 H 1.1306 1.9525 0.0140 0.042 Uiso 1 1 calc R
C86 C 0.4724(14) 0.7815(12) 0.4453(4) 0.036(3) Uani 1 1 d .
C87 C 1.2823(13) 1.3948(11) 0.1773(4) 0.032(3) Uani 1 1 d .
H87 H 1.2850 1.3137 0.1697 0.039 Uiso 1 1 calc R
C88 C 0.9529(14) 0.7947(12) 0.6390(4) 0.036(3) Uiso 1 1 d .
H88 H 1.0398 0.7767 0.6342 0.043 Uiso 1 1 calc R
C89 C 1.0050(15) 1.6121(11) 0.0771(4) 0.040(3) Uani 1 1 d .
H89 H 1.0603 1.6055 0.1012 0.048 Uiso 1 1 calc R
C90 C 1.3142(14) 1.8812(11) 0.0205(4) 0.034(3) Uani 1 1 d .
C91 C 0.8781(15) 0.5877(11) 0.6094(4) 0.038(3) Uani 1 1 d .
H91A H 0.9684 0.5668 0.6185 0.045 Uiso 1 1 calc R
H91B H 0.8180 0.5259 0.6188 0.045 Uiso 1 1 calc R
C92 C 0.8971(13) 1.3331(11) 0.2766(4) 0.031(3) Uani 1 1 d .
H92 H 0.8445 1.3804 0.2922 0.038 Uiso 1 1 calc R
C93 C 1.3340(13) 1.6268(12) -0.1645(4) 0.037(3) Uani 1 1 d .
H93 H 1.4031 1.5860 -0.1752 0.044 Uiso 1 1 calc R
C94 C 1.1956(13) 1.9498(12) -0.0420(4) 0.036(3) Uani 1 1 d .
H94 H 1.1194 1.9825 -0.0548 0.043 Uiso 1 1 calc R
C95 C 0.6878(14) 0.8788(12) 0.3013(5) 0.039(3) Uani 1 1 d .
H95 H 0.6780 0.8001 0.2907 0.047 Uiso 1 1 calc R
C96 C 0.7266(13) 0.5666(12) 0.5020(4) 0.035(3) Uani 1 1 d .
H96 H 0.6447 0.5421 0.4887 0.042 Uiso 1 1 calc R
C98 C 0.9492(12) 0.6507(11) 0.5023(4) 0.031(3) Uani 1 1 d .
H98 H 1.0199 0.6839 0.4892 0.037 Uiso 1 1 calc R
C100 C 0.7964(13) 0.9323(12) 0.6654(4) 0.038(4) Uani 1 1 d .
C102 C 1.2672(13) 1.6312(12) 0.2010(4) 0.035(3) Uani 1 1 d .
H102 H 1.2619 1.7112 0.2099 0.042 Uiso 1 1 calc R
C105 C 0.7048(14) 0.8977(11) 0.3446(4) 0.036(3) Uani 1 1 d .
C107 C 0.9400(14) 1.5140(12) 0.0603(4) 0.038(3) Uani 1 1 d .
H107 H 0.9495 1.4408 0.0736 0.045 Uiso 1 1 calc R
C110 C 0.6957(14) 0.8456(12) 0.6559(4) 0.038(3) Uani 1 1 d .
H110 H 0.6094 0.8618 0.6620 0.046 Uiso 1 1 calc R
C114 C 1.4202(14) 1.8547(13) -0.0051(5) 0.042(4) Uani 1 1 d .
H114 H 1.4980 1.8229 0.0069 0.051 Uiso 1 1 calc R
C121 C 1.1063(13) 1.6359(11) -0.1517(4) 0.036(3) Uani 1 1 d .
H121 H 1.0212 1.6001 -0.1537 0.043 Uiso 1 1 calc R
N3 N 0.8637(11) 1.1466(10) 0.6780(3) 0.035(3) Uani 1 1 d .
C15 C 1.5463(14) 1.8148(11) 0.1516(5) 0.037(3) Uani 1 1 d .
C1 C 0.7672(13) 1.0507(11) 0.6857(4) 0.035(3) Uani 1 1 d .
H1A H 0.6789 1.0745 0.6756 0.042 Uiso 1 1 calc R
H1B H 0.7673 1.0399 0.7153 0.042 Uiso 1 1 calc R
C2 C 1.5577(13) 1.7707(11) 0.1923(4) 0.035(3) Uani 1 1 d .
H2 H 1.5047 1.8020 0.2117 0.042 Uiso 1 1 calc R
O1 O 1.4680(9) 1.9015(8) 0.1410(3) 0.042(2) Uiso 1 1 d .
N1 N 1.7250(11) 1.6386(9) 0.1763(3) 0.032(3) Uani 1 1 d .
C7 C 0.9717(11) 1.2686(11) 0.6306(4) 0.026(3) Uani 1 1 d .
H7 H 0.9772 1.2918 0.6035 0.032 Uiso 1 1 calc R
C10 C 1.0591(13) 1.3239(11) 0.6629(4) 0.031(3) Uiso 1 1 d .
C11 C 1.7202(14) 1.6784(11) 0.1373(4) 0.037(3) Uani 1 1 d .
H11 H 1.7770 1.6475 0.1189 0.044 Uiso 1 1 calc R
C12 C 0.8811(14) 1.1826(12) 0.6395(4) 0.039(3) Uani 1 1 d .
H12 H 0.8277 1.1462 0.6177 0.046 Uiso 1 1 calc R
C13 C 1.6440(12) 1.6841(11) 0.2035(4) 0.030(3) Uani 1 1 d .
H13 H 1.6478 1.6554 0.2303 0.036 Uiso 1 1 calc R
C16 C 1.0363(14) 1.2860(13) 0.7032(5) 0.040(3) Uiso 1 1 d .
H16 H 1.0873 1.3209 0.7258 0.048 Uiso 1 1 calc R
C18 C 1.6330(13) 1.7634(11) 0.1250(4) 0.033(3) Uani 1 1 d .
H18 H 1.6303 1.7888 0.0979 0.040 Uiso 1 1 calc R
O2 O 1.1439(9) 1.4067(9) 0.6559(3) 0.044(2) Uiso 1 1 d .
C3 C 0.1241(14) 1.0451(11) 0.4916(4) 0.035(3) Uani 1 1 d .
C4 C 0.0863(14) 1.0502(12) 0.5322(4) 0.038(3) Uani 1 1 d .
H4 H 0.1436 1.0845 0.5535 0.046 Uiso 1 1 calc R
C8 C 0.0380(14) 0.9968(12) 0.4601(4) 0.039(3) Uani 1 1 d .
H8 H 0.0634 0.9957 0.4332 0.047 Uiso 1 1 calc R
C5 C 0.9411(15) 1.1993(13) 0.7096(5) 0.042(4) Uani 1 1 d .
H5 H 0.9293 1.1761 0.7365 0.050 Uiso 1 1 calc R
C14 C 0.2637(15) 1.0908(13) 0.4843(6) 0.054(4) Uani 1 1 d .
H14A H 0.2593 1.1509 0.4629 0.064 Uiso 1 1 calc R
H14B H 0.3064 1.1283 0.5094 0.064 Uiso 1 1 calc R
C6 C 0.6267(13) 1.4542(11) 0.0045(4) 0.036(3) Uani 1 1 d .
C9 C 0.5591(13) 1.4567(13) -0.0342(4) 0.040(3) Uani 1 1 d .
H9 H 0.5984 1.4280 -0.0572 0.048 Uiso 1 1 calc R
C17 C 0.5682(14) 1.4974(13) 0.0386(5) 0.042(4) Uani 1 1 d .
H17 H 0.6141 1.4959 0.0646 0.050 Uiso 1 1 calc R
C19 C 0.7696(14) 1.4132(12) 0.0091(5) 0.044(4) Uani 1 1 d .
H19A H 0.7771 1.3477 0.0284 0.053 Uiso 1 1 calc R
H19B H 0.7951 1.3840 -0.0174 0.053 Uiso 1 1 calc R
C1A C 1.8228(14) 1.5454(12) 0.1893(5) 0.039(3) Uani 1 1 d .
H1AA H 1.8220 1.5339 0.2188 0.047 Uiso 1 1 calc R
H1AB H 1.9115 1.5741 0.1840 0.047 Uiso 1 1 calc R
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'
Pr Pr -2.4164 10.2820 '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
O2 Pr1 O13 77.8(3) 2_776 .
O2 Pr1 O5 82.0(3) 2_776 .
O13 Pr1 O5 82.6(3) . .
O2 Pr1 O29 149.7(3) 2_776 .
O13 Pr1 O29 80.8(3) . .
O5 Pr1 O29 74.1(3) . .
O2 Pr1 O49 136.5(3) 2_776 .
O13 Pr1 O49 116.9(3) . .
O5 Pr1 O49 137.7(3) . .
O29 Pr1 O49 72.8(3) . .
O2 Pr1 O27 118.9(3) 2_776 .
O13 Pr1 O27 155.0(3) . .
O5 Pr1 O27 81.7(3) . .
O29 Pr1 O27 76.2(3) . .
O49 Pr1 O27 65.3(3) . .
O2 Pr1 O12 71.0(3) 2_776 .
O13 Pr1 O12 85.0(3) . .
O5 Pr1 O12 152.1(3) . .
O29 Pr1 O12 128.1(3) . .
O49 Pr1 O12 70.1(3) . .
O27 Pr1 O12 117.1(3) . .
O2 Pr1 O8 74.6(3) 2_776 .
O13 Pr1 O8 130.5(3) . .
O5 Pr1 O8 131.7(3) . .
O29 Pr1 O8 135.6(3) . .
O49 Pr1 O8 65.1(3) . .
O27 Pr1 O8 74.1(3) . .
O12 Pr1 O8 47.5(3) . .
O2 Pr1 O20 71.1(3) 2_776 .
O13 Pr1 O20 141.4(3) . .
O5 Pr1 O20 71.1(3) . .
O29 Pr1 O20 116.7(3) . .
O49 Pr1 O20 101.5(3) . .
O27 Pr1 O20 47.9(3) . .
O12 Pr1 O20 105.2(3) . .
O8 Pr1 O20 61.5(3) . .
O2 Pr1 O25 122.2(3) 2_776 .
O13 Pr1 O25 70.1(3) . .
O5 Pr1 O25 136.3(3) . .
O29 Pr1 O25 68.5(3) . .
O49 Pr1 O25 47.1(3) . .
O27 Pr1 O25 109.6(3) . .
O12 Pr1 O25 59.7(3) . .
O8 Pr1 O25 91.5(3) . .
O20 Pr1 O25 147.1(3) . .
O4 Pr2 O1 76.3(3) . .
O4 Pr2 O9 79.6(3) . .
O1 Pr2 O9 75.8(3) . .
O4 Pr2 O37 73.1(3) . .
O1 Pr2 O37 146.6(3) . .
O9 Pr2 O37 85.8(3) . .
O4 Pr2 O35 87.8(3) . .
O1 Pr2 O35 120.2(3) . .
O9 Pr2 O35 156.8(3) . .
O37 Pr2 O35 71.9(3) . .
O4 Pr2 O39 143.3(3) . .
O1 Pr2 O39 137.8(3) . .
O9 Pr2 O39 116.4(3) . .
O37 Pr2 O39 75.4(3) . .
O35 Pr2 O39 64.7(3) . .
O4 Pr2 O16 124.7(3) . .
O1 Pr2 O16 68.9(3) . .
O9 Pr2 O16 128.2(3) . .
O37 Pr2 O16 141.6(3) . .
O35 Pr2 O16 75.0(3) . .
O39 Pr2 O16 73.2(3) . .
O4 Pr2 O7 132.6(3) . .
O1 Pr2 O7 125.1(3) . .
O9 Pr2 O7 68.7(3) . .
O37 Pr2 O7 70.4(3) . .
O35 Pr2 O7 108.0(3) . .
O39 Pr2 O7 47.7(3) . .
O16 Pr2 O7 102.7(3) . .
O4 Pr2 O11 147.1(3) . .
O1 Pr2 O11 71.5(3) . .
O9 Pr2 O11 86.1(3) . .
O37 Pr2 O11 135.4(3) . .
O35 Pr2 O11 114.2(3) . .
O39 Pr2 O11 69.5(3) . .
O16 Pr2 O11 47.6(3) . .
O7 Pr2 O11 65.8(3) . .
O4 Pr2 O41 69.7(3) . .
O1 Pr2 O41 73.5(3) . .
O9 Pr2 O41 140.6(3) . .
O37 Pr2 O41 107.3(3) . .
O35 Pr2 O41 47.1(3) . .
O39 Pr2 O41 103.0(3) . .
O16 Pr2 O41 60.1(3) . .
O7 Pr2 O41 150.7(3) . .
O11 Pr2 O41 106.6(3) . .
C90 O4 Pr2 144.2(8) . .
C67 O5 Pr1 143.0(8) . .
N19 O7 Pr2 95.6(7) . .
N14 O8 Pr1 97.2(7) . .
C52 O9 Pr2 138.8(8) . .
O30 N10 O20 119.7(12) . .
O30 N10 O27 121.9(13) . .
O20 N10 O27 118.4(11) . .
N15 O11 Pr2 97.0(7) . .
N14 O12 Pr1 98.0(7) . .
C105 O13 Pr1 142.3(9) . .
O38 N14 O12 119.2(10) . .
O38 N14 O8 123.5(11) . .
O12 N14 O8 117.3(11) . .
O17 N15 O11 122.0(10) . .
O17 N15 O16 123.9(10) . .
O11 N15 O16 114.1(10) . .
N15 O16 Pr2 97.8(6) . .
O22 N19 O39 121.7(10) . .
O22 N19 O7 121.9(11) . .
O39 N19 O7 116.4(10) . .
N10 O20 Pr1 94.9(7) . .
C71 N23 C59 118.0(11) . .
C71 N23 C14 122.2(11) . .
C59 N23 C14 119.7(11) . .
O32 N24 O35 124.6(14) . .
O32 N24 O41 121.7(14) . .
O35 N24 O41 113.6(11) . .
N57 O25 Pr1 87.9(7) . .
C34 C26 C88 120.8(12) . .
C34 C26 C91 120.2(11) . .
C88 C26 C91 118.9(12) . .
N10 O27 Pr1 98.4(7) . .
C45 N28 C75 118.9(12) . .
C45 N28 C91 120.3(11) . .
C75 N28 C91 120.5(11) . .
C86 O29 Pr1 144.4(8) . .
C60 N31 C87 118.6(11) . .
C60 N31 C72 119.8(11) . .
C87 N31 C72 121.3(10) . .
C26 C34 C110 119.2(12) . .
N24 O35 Pr2 102.2(8) . .
C77 O37 Pr2 140.5(9) . .
N19 O39 Pr2 99.6(7) . .
C94 N40 C69 118.9(12) . .
C94 N40 C55 123.4(12) . .
C69 N40 C55 117.2(11) . .
N24 O41 Pr2 95.3(7) . .
C65 C42 C78 118.1(13) . .
C65 C42 C55 120.9(13) . .
C78 C42 C55 121.0(12) . .
C98 C45 N28 122.5(13) . .
C107 N46 C73 118.9(12) . .
C107 N46 C19 122.6(11) . .
C73 N46 C19 117.9(12) . .
C87 C48 C52 120.4(13) . .
N57 O49 Pr1 101.7(7) . .
C88 C50 C100 122.5(14) . .
C59 C51 C86 121.4(12) . .
O9 C52 C102 123.4(11) . .
O9 C52 C48 121.8(12) . .
C102 C52 C48 114.8(11) . .
C70 C53 C79 118.7(12) . .
C70 C53 C72 122.8(12) . .
C79 C53 C72 118.5(11) . .
N40 C55 C42 112.7(10) . .
C71 C56 C86 120.7(12) . .
O25 N57 O49 121.3(12) . .
O25 N57 O43 120.3(11) . .
O49 N57 O43 118.4(11) . .
C82 C58 C79 122.6(13) . .
C51 C59 N23 122.3(13) . .
N31 C60 C102 122.1(13) . .
C95 C62 N68 122.0(13) . .
C93 C65 C42 121.9(13) . .
N68 C66 C82 111.9(11) . .
O5 C67 C96 124.5(12) . .
O5 C67 C98 121.6(12) . .
C96 C67 C98 113.9(12) . .
C62 N68 C80 118.3(11) . .
C62 N68 C66 121.4(11) . .
C80 N68 C66 119.8(10) . .
C114 C69 N40 121.0(13) . .
C53 C70 C92 121.9(13) . .
C56 C71 N23 123.0(12) . .
N31 C72 C53 110.5(10) . .
C81 C73 N46 120.0(14) . .
C96 C75 N28 121.6(12) . .
O37 C77 C81 119.9(12) . .
O37 C77 C89 124.2(13) . .
C81 C77 C89 115.9(13) . .
C42 C78 C121 119.7(13) . .
C58 C79 C53 119.2(12) . .
C84 C80 N68 122.4(12) . .
C73 C81 C77 121.7(13) . .
C58 C82 C92 117.8(12) . .
C58 C82 C66 121.3(12) . .
C92 C82 C66 120.9(11) . .
C93 C83 C121 121.1(13) . .
C93 C83 C1A 120.5(12) . 2_885
C121 C83 C1A 118.1(12) . 2_885
C80 C84 C105 120.5(13) . .
C94 C85 C90 121.7(12) . .
O29 C86 C51 122.1(12) . .
O29 C86 C56 123.4(12) . .
C51 C86 C56 114.5(11) . .
C48 C87 N31 122.8(12) . .
C50 C88 C26 118.3(13) . .
C107 C89 C77 121.0(14) . .
O4 C90 C85 124.0(11) . .
O4 C90 C114 121.5(13) . .
C85 C90 C114 114.5(12) . .
N28 C91 C26 111.9(10) . .
C70 C92 C82 119.8(12) . .
C83 C93 C65 118.8(13) . .
N40 C94 C85 122.4(13) . .
C62 C95 C105 122.0(12) . .
C75 C96 C67 122.0(13) . .
C45 C98 C67 121.1(12) . .
C110 C100 C50 117.3(13) . .
C110 C100 C1 120.6(12) . .
C50 C100 C1 122.2(13) . .
C60 C102 C52 121.2(12) . .
O13 C105 C95 124.7(12) . .
O13 C105 C84 120.6(12) . .
C95 C105 C84 114.7(11) . .
C89 C107 N46 122.3(12) . .
C34 C110 C100 121.8(13) . .
C69 C114 C90 121.5(14) . .
C83 C121 C78 120.3(12) . .
C12 N3 C5 118.2(12) . .
C12 N3 C1 121.6(12) . .
C5 N3 C1 120.1(11) . .
O1 C15 C2 121.8(12) . .
O1 C15 C18 123.4(13) . .
C2 C15 C18 114.6(12) . .
N3 C1 C100 112.5(11) . .
C13 C2 C15 121.5(12) . .
C15 O1 Pr2 130.5(8) . .
C11 N1 C13 120.5(11) . .
C11 N1 C1A 119.2(11) . .
C13 N1 C1A 120.4(11) . .
C12 C7 C10 120.0(12) . .
O2 C10 C16 123.2(13) . .
O2 C10 C7 121.8(12) . .
C16 C10 C7 114.8(12) . .
N1 C11 C18 120.0(12) . .
N3 C12 C7 123.8(14) . .
C2 C13 N1 120.8(12) . .
C5 C16 C10 121.5(14) . .
C11 C18 C15 122.6(13) . .
C10 O2 Pr1 130.3(8) . 2_776
C8 C3 C4 120.4(13) . .
C8 C3 C14 121.7(14) . .
C4 C3 C14 117.8(14) . .
C8 C4 C3 118.7(13) 2_576 .
C3 C8 C4 120.8(13) . 2_576
N3 C5 C16 121.6(13) . .
N23 C14 C3 109.1(12) . .
C9 C6 C17 120.0(13) . .
C9 C6 C19 119.9(13) . .
C17 C6 C19 119.9(13) . .
C6 C9 C17 119.6(13) . 2_685
C6 C17 C9 120.3(14) . 2_685
N46 C19 C6 109.3(11) . .
N1 C1A C83 112.0(11) . 2_885
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O2 2.414(9) 2_776
Pr1 O13 2.416(8) .
Pr1 O5 2.438(9) .
Pr1 O29 2.457(8) .
Pr1 O49 2.540(9) .
Pr1 O27 2.618(8) .
Pr1 O12 2.668(10) .
Pr1 O8 2.679(9) .
Pr1 O20 2.693(9) .
Pr1 O25 2.837(10) .
Pr2 O4 2.410(9) .
Pr2 O1 2.411(10) .
Pr2 O9 2.438(8) .
Pr2 O37 2.478(8) .
Pr2 O35 2.604(8) .
Pr2 O39 2.603(9) .
Pr2 O16 2.654(8) .
Pr2 O7 2.677(9) .
Pr2 O11 2.684(9) .
Pr2 O41 2.721(10) .
O4 C90 1.262(16) .
O5 C67 1.262(15) .
O7 N19 1.263(12) .
O8 N14 1.265(13) .
O9 C52 1.278(15) .
N10 O30 1.229(14) .
N10 O20 1.254(15) .
N10 O27 1.259(14) .
O11 N15 1.274(13) .
O12 N14 1.254(14) .
O13 C105 1.278(15) .
N14 O38 1.230(13) .
N15 O17 1.217(13) .
N15 O16 1.295(13) .
N19 O22 1.245(14) .
N19 O39 1.251(13) .
N23 C71 1.355(17) .
N23 C59 1.368(17) .
N23 C14 1.484(17) .
N24 O32 1.199(15) .
N24 O35 1.252(14) .
N24 O41 1.294(16) .
O25 N57 1.230(14) .
C26 C34 1.379(18) .
C26 C88 1.397(18) .
C26 C91 1.546(18) .
N28 C45 1.352(16) .
N28 C75 1.353(18) .
N28 C91 1.464(17) .
O29 C86 1.261(15) .
N31 C60 1.353(16) .
N31 C87 1.363(16) .
N31 C72 1.489(15) .
C34 C110 1.380(19) .
O37 C77 1.263(15) .
N40 C94 1.333(17) .
N40 C69 1.389(18) .
N40 C55 1.476(17) .
C42 C65 1.381(19) .
C42 C78 1.391(19) .
C42 C55 1.498(18) .
O43 N57 1.258(15) .
C45 C98 1.337(19) .
N46 C107 1.363(18) .
N46 C73 1.372(17) .
N46 C19 1.496(17) .
C48 C87 1.336(18) .
C48 C52 1.451(18) .
O49 N57 1.254(14) .
C50 C88 1.368(19) .
C50 C100 1.399(19) .
C51 C59 1.353(19) .
C51 C86 1.414(19) .
C52 C102 1.420(18) .
C53 C70 1.374(18) .
C53 C79 1.395(18) .
C53 C72 1.507(17) .
C56 C71 1.339(18) .
C56 C86 1.455(18) .
C58 C82 1.368(18) .
C58 C79 1.378(18) .
C60 C102 1.355(18) .
C62 C95 1.346(18) .
C62 N68 1.357(16) .
C65 C93 1.385(19) .
C66 N68 1.475(15) .
C66 C82 1.486(18) .
C67 C96 1.424(18) .
C67 C98 1.439(18) .
N68 C80 1.364(17) .
C69 C114 1.35(2) .
C70 C92 1.370(19) .
C73 C81 1.37(2) .
C75 C96 1.35(2) .
C77 C81 1.40(2) .
C77 C89 1.414(19) .
C78 C121 1.393(19) .
C80 C84 1.353(17) .
C82 C92 1.409(19) .
C83 C93 1.360(19) .
C83 C121 1.363(18) .
C83 C1A 1.533(18) 2_885
C84 C105 1.439(18) .
C85 C94 1.360(19) .
C85 C90 1.411(19) .
C89 C107 1.333(19) .
C90 C114 1.440(18) .
C95 C105 1.41(2) .
C100 C110 1.39(2) .
C100 C1 1.505(19) .
N3 C12 1.343(17) .
N3 C5 1.349(19) .
N3 C1 1.457(16) .
C15 O1 1.297(15) .
C15 C2 1.42(2) .
C15 C18 1.404(18) .
C2 C13 1.351(18) .
N1 C11 1.346(17) .
N1 C13 1.355(16) .
N1 C1A 1.494(16) .
C7 C12 1.349(18) .
C7 C10 1.428(17) .
C10 O2 1.270(15) .
C10 C16 1.416(19) .
C11 C18 1.354(18) .
C16 C5 1.37(2) .
O2 Pr1 2.414(9) 2_776
C3 C8 1.37(2) .
C3 C4 1.403(19) .
C3 C14 1.52(2) .
C4 C8 1.38(2) 2_576
C8 C4 1.38(2) 2_576
C6 C9 1.38(2) .
C6 C17 1.384(19) .
C6 C19 1.521(19) .
C9 C17 1.393(19) 2_685
C17 C9 1.393(19) 2_685
C1A C83 1.533(18) 2_885
