#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014081.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_7014081
loop_
_publ_author_name
'Davies, Graham M.'
'Aarons, Rebecca J.'
'Motson, Graham R.'
'Jeffery, John C.'
'Adams, Harry'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Structural and near-IR photophysical studies on ternary lanthanide
 complexes containing poly(pyrazolyl)borate and 1,3-diketonate ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1136
_journal_page_last               1144
_journal_paper_doi               10.1039/b400992d
_journal_year                    2004
_chemical_formula_moiety         'C46.25 H36.50 B Cl0.50 N6 O4 Pr'
_chemical_formula_sum            'C46.25 H36.5 B Cl0.5 N6 O4 Pr'
_chemical_formula_weight         909.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.7670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2028(12)
_cell_length_b                   26.5714(17)
_cell_length_c                   18.1524(12)
_cell_measurement_reflns_used    15555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.111
_cell_measurement_theta_min      4.488
_cell_volume                     8195.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91231
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         18617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                12728
_reflns_number_total             18617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400992d.txt
_cod_data_source_block           imw22m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.25 H36.50 B Cl0.50 N6 O4 Pr'
_cod_database_code               7014081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C113 C 0.81611(19) 0.35497(12) 0.2638(2) 0.0274(8) Uani 1 1 d . . .
H113 H 0.7686 0.3676 0.2610 0.033 Uiso 1 1 calc R . .
Pr1 Pr 1.007018(11) 0.302923(7) 0.266974(11) 0.02134(5) Uani 1 1 d . . .
B1 B 0.9894(3) 0.15410(16) 0.2376(3) 0.0345(10) Uani 1 1 d . . .
H1A H 1.0504(18) 0.1568(11) 0.2437(18) 0.031(9) Uiso 1 1 d . . .
H1B H 0.9658(17) 0.1138(11) 0.2292(17) 0.026(8) Uiso 1 1 d . . .
C101 C 0.76505(19) 0.26780(12) 0.26516(19) 0.0240(7) Uani 1 1 d . . .
C102 C 0.7642(2) 0.21819(13) 0.2390(2) 0.0299(8) Uani 1 1 d . . .
H102 H 0.8020 0.2078 0.2222 0.036 Uiso 1 1 calc R . .
C103 C 0.7091(2) 0.18406(13) 0.2372(2) 0.0333(9) Uani 1 1 d . . .
H103 H 0.7085 0.1507 0.2181 0.040 Uiso 1 1 calc R . .
C104 C 0.6544(2) 0.19846(14) 0.2634(2) 0.0344(9) Uani 1 1 d . . .
H104 H 0.6169 0.1749 0.2627 0.041 Uiso 1 1 calc R . .
C105 C 0.6551(2) 0.24692(14) 0.2903(2) 0.0353(9) Uani 1 1 d . . .
H105 H 0.6183 0.2567 0.3087 0.042 Uiso 1 1 calc R . .
C106 C 0.70968(19) 0.28181(13) 0.2907(2) 0.0299(8) Uani 1 1 d . . .
H106 H 0.7090 0.3154 0.3084 0.036 Uiso 1 1 calc R . .
O111 O 0.88466(13) 0.28169(8) 0.26379(14) 0.0281(5) Uani 1 1 d . . .
C112 C 0.82616(18) 0.30279(12) 0.26530(19) 0.0233(7) Uani 1 1 d . . .
C114 C 0.87178(19) 0.38966(12) 0.26618(19) 0.0228(7) Uani 1 1 d . . .
O115 O 0.93810(13) 0.37675(8) 0.27294(14) 0.0278(5) Uani 1 1 d . . .
C121 C 0.85651(19) 0.44527(12) 0.26229(19) 0.0241(7) Uani 1 1 d . . .
C122 C 0.9166(2) 0.47722(13) 0.2705(2) 0.0363(9) Uani 1 1 d . . .
H122 H 0.9646 0.4636 0.2763 0.044 Uiso 1 1 calc R . .
C123 C 0.9071(2) 0.52907(14) 0.2704(2) 0.0446(10) Uani 1 1 d . . .
H123 H 0.9489 0.5507 0.2766 0.054 Uiso 1 1 calc R . .
C124 C 0.8379(2) 0.54899(13) 0.2614(2) 0.0375(9) Uani 1 1 d . . .
H124 H 0.8316 0.5845 0.2614 0.045 Uiso 1 1 calc R . .
C125 C 0.7783(2) 0.51795(13) 0.2525(2) 0.0375(9) Uani 1 1 d . . .
H125 H 0.7302 0.5318 0.2461 0.045 Uiso 1 1 calc R . .
C126 C 0.7871(2) 0.46627(13) 0.2525(2) 0.0345(9) Uani 1 1 d . . .
H126 H 0.7447 0.4450 0.2458 0.041 Uiso 1 1 calc R . .
C131 C 1.1678(2) 0.43889(12) 0.2681(2) 0.0274(8) Uani 1 1 d . . .
C132 C 1.1378(2) 0.47261(13) 0.3057(2) 0.0344(9) Uani 1 1 d . . .
H132 H 1.1078 0.4604 0.3313 0.041 Uiso 1 1 calc R . .
C133 C 1.1519(2) 0.52351(14) 0.3056(3) 0.0428(10) Uani 1 1 d . . .
H133 H 1.1327 0.5461 0.3325 0.051 Uiso 1 1 calc R . .
C134 C 1.1937(2) 0.54182(14) 0.2665(2) 0.0403(10) Uani 1 1 d . . .
H134 H 1.2014 0.5770 0.2645 0.048 Uiso 1 1 calc R . .
C135 C 1.2239(2) 0.50903(14) 0.2308(2) 0.0389(9) Uani 1 1 d . . .
H135 H 1.2542 0.5215 0.2056 0.047 Uiso 1 1 calc R . .
C136 C 1.2109(2) 0.45797(13) 0.2307(2) 0.0343(9) Uani 1 1 d . . .
H136 H 1.2316 0.4357 0.2050 0.041 Uiso 1 1 calc R . .
O141 O 1.09008(13) 0.37371(8) 0.28072(14) 0.0314(6) Uani 1 1 d . . .
C142 C 1.14838(19) 0.38418(12) 0.2679(2) 0.0261(8) Uani 1 1 d . . .
C143 C 1.1947(2) 0.34768(13) 0.2563(2) 0.0295(8) Uani 1 1 d . . .
H143 H 1.2378(16) 0.3593(10) 0.2504(17) 0.014(8) Uiso 1 1 d . . .
C144 C 1.18175(19) 0.29587(12) 0.25597(19) 0.0260(8) Uani 1 1 d . . .
O145 O 1.12332(13) 0.27639(8) 0.26127(14) 0.0279(5) Uani 1 1 d . . .
C151 C 1.23925(19) 0.25928(12) 0.25091(19) 0.0264(8) Uani 1 1 d . . .
C152 C 1.2395(2) 0.21011(12) 0.2757(2) 0.0304(8) Uani 1 1 d . . .
H152 H 1.2042 0.2002 0.2961 0.037 Uiso 1 1 calc R . .
C153 C 1.2908(2) 0.17512(14) 0.2710(2) 0.0371(9) Uani 1 1 d . . .
H153 H 1.2910 0.1415 0.2891 0.044 Uiso 1 1 calc R . .
C154 C 1.3414(2) 0.18885(14) 0.2403(2) 0.0409(10) Uani 1 1 d . . .
H154 H 1.3765 0.1649 0.2369 0.049 Uiso 1 1 calc R . .
C155 C 1.3409(2) 0.23773(15) 0.2146(2) 0.0467(11) Uani 1 1 d . . .
H155 H 1.3752 0.2472 0.1926 0.056 Uiso 1 1 calc R . .
C156 C 1.2909(2) 0.27301(14) 0.2204(2) 0.0368(9) Uani 1 1 d . . .
H156 H 1.2919 0.3067 0.2036 0.044 Uiso 1 1 calc R . .
N161 N 0.99741(16) 0.17383(10) 0.32201(17) 0.0279(7) Uani 1 1 d . . .
N162 N 1.02596(15) 0.22028(10) 0.35123(16) 0.0251(6) Uani 1 1 d . . .
C163 C 1.02911(19) 0.22369(13) 0.4267(2) 0.0287(8) Uani 1 1 d . . .
C164 C 1.0036(2) 0.17920(14) 0.4466(2) 0.0395(10) Uani 1 1 d . . .
H164 H 1.0006 0.1715 0.4961 0.047 Uiso 1 1 calc R . .
C165 C 0.9837(2) 0.14896(14) 0.3786(2) 0.0392(10) Uani 1 1 d . . .
H165 H 0.9634 0.1157 0.3724 0.047 Uiso 1 1 calc R . .
N171 N 1.05913(16) 0.31088(10) 0.42839(16) 0.0270(7) Uani 1 1 d . . .
C172 C 1.05285(19) 0.27139(13) 0.4718(2) 0.0280(8) Uani 1 1 d . . .
C173 C 1.0658(2) 0.27682(16) 0.5539(2) 0.0397(10) Uani 1 1 d . . .
H173 H 1.0604 0.2488 0.5834 0.048 Uiso 1 1 calc R . .
C174 C 1.0864(2) 0.32335(16) 0.5913(2) 0.0437(10) Uani 1 1 d . . .
H174 H 1.0950 0.3277 0.6469 0.052 Uiso 1 1 calc R . .
C175 C 1.0944(2) 0.36331(15) 0.5482(2) 0.0375(9) Uani 1 1 d . . .
H175 H 1.1100 0.3955 0.5735 0.045 Uiso 1 1 calc R . .
C176 C 1.0794(2) 0.35563(14) 0.4668(2) 0.0343(9) Uani 1 1 d . . .
H176 H 1.0836 0.3836 0.4365 0.041 Uiso 1 1 calc R . .
N181 N 0.92903(17) 0.18608(10) 0.16434(18) 0.0305(7) Uani 1 1 d . . .
N182 N 0.94299(16) 0.23482(10) 0.15288(17) 0.0277(7) Uani 1 1 d . . .
C183 C 0.8815(2) 0.24972(13) 0.0809(2) 0.0293(8) Uani 1 1 d . . .
C184 C 0.8275(2) 0.21052(14) 0.0460(2) 0.0416(10) Uani 1 1 d . . .
H184 H 0.7793 0.2109 -0.0042 0.050 Uiso 1 1 calc R . .
C185 C 0.8603(2) 0.17125(14) 0.1011(2) 0.0434(10) Uani 1 1 d . . .
H185 H 0.8377 0.1387 0.0952 0.052 Uiso 1 1 calc R . .
N191 N 0.92872(16) 0.33411(10) 0.11025(17) 0.0282(7) Uani 1 1 d . . .
C192 C 0.8790(2) 0.30143(13) 0.0522(2) 0.0285(8) Uani 1 1 d . . .
C193 C 0.8282(2) 0.31680(14) -0.0289(2) 0.0363(9) Uani 1 1 d . . .
H193 H 0.7937 0.2933 -0.0686 0.044 Uiso 1 1 calc R . .
C194 C 0.8287(2) 0.36618(14) -0.0504(2) 0.0397(10) Uani 1 1 d . . .
H194 H 0.7946 0.3772 -0.1054 0.048 Uiso 1 1 calc R . .
C195 C 0.8788(2) 0.39966(14) 0.0081(2) 0.0374(9) Uani 1 1 d . . .
H195 H 0.8798 0.4340 -0.0058 0.045 Uiso 1 1 calc R . .
C196 C 0.9276(2) 0.38219(13) 0.0876(2) 0.0354(9) Uani 1 1 d . . .
H196 H 0.9620 0.4054 0.1279 0.042 Uiso 1 1 calc R . .
Pr2 Pr 0.494459(11) 0.011352(7) 0.217125(11) 0.02152(5) Uani 1 1 d . . .
B2 B 0.4664(3) -0.14055(17) 0.1785(3) 0.0352(10) Uani 1 1 d . . .
H2A H 0.4850(17) -0.1814(12) 0.1885(19) 0.032(9) Uiso 1 1 d . . .
H2B H 0.4052(19) -0.1366(12) 0.128(2) 0.037(10) Uiso 1 1 d . . .
C201 C 0.22175(19) -0.00945(12) 0.05469(19) 0.0253(7) Uani 1 1 d . . .
C202 C 0.2279(2) -0.06027(13) 0.0756(2) 0.0330(9) Uani 1 1 d . . .
H202 H 0.2782 -0.0746 0.1092 0.040 Uiso 1 1 calc R . .
C203 C 0.1616(2) -0.09011(15) 0.0481(2) 0.0422(10) Uani 1 1 d . . .
H203 H 0.1666 -0.1247 0.0631 0.051 Uiso 1 1 calc R . .
C204 C 0.0892(2) -0.07009(17) -0.0005(3) 0.0486(11) Uani 1 1 d . . .
H204 H 0.0438 -0.0909 -0.0196 0.058 Uiso 1 1 calc R . .
C205 C 0.0812(2) -0.02038(16) -0.0219(3) 0.0501(11) Uani 1 1 d . . .
H205 H 0.0305 -0.0065 -0.0555 0.060 Uiso 1 1 calc R . .
C206 C 0.1475(2) 0.00950(14) 0.0059(2) 0.0374(9) Uani 1 1 d . . .
H206 H 0.1417 0.0441 -0.0091 0.045 Uiso 1 1 calc R . .
O211 O 0.35856(13) -0.00207(8) 0.13312(14) 0.0290(5) Uani 1 1 d . . .
C212 C 0.29551(19) 0.02122(12) 0.0876(2) 0.0246(8) Uani 1 1 d . . .
C213 C 0.2935(2) 0.07235(14) 0.0667(2) 0.0296(8) Uani 1 1 d . . .
H213 H 0.2476(17) 0.0864(11) 0.0342(18) 0.014(8) Uiso 1 1 d . . .
C214 C 0.3604(2) 0.10291(12) 0.0954(2) 0.0253(8) Uani 1 1 d . . .
O215 O 0.42863(13) 0.08840(8) 0.14854(14) 0.0285(5) Uani 1 1 d . . .
C221 C 0.3547(2) 0.15527(12) 0.0608(2) 0.0259(8) Uani 1 1 d . . .
C222 C 0.4239(2) 0.18279(13) 0.0867(2) 0.0345(9) Uani 1 1 d . . .
H222 H 0.4723 0.1692 0.1278 0.041 Uiso 1 1 calc R . .
C223 C 0.4229(2) 0.22984(14) 0.0530(2) 0.0434(10) Uani 1 1 d . . .
H223 H 0.4706 0.2479 0.0698 0.052 Uiso 1 1 calc R . .
C224 C 0.3530(3) 0.25029(14) -0.0045(2) 0.0477(11) Uani 1 1 d . . .
H224 H 0.3524 0.2825 -0.0276 0.057 Uiso 1 1 calc R . .
C225 C 0.2845(3) 0.22452(15) -0.0285(2) 0.0476(11) Uani 1 1 d . . .
H225 H 0.2361 0.2392 -0.0672 0.057 Uiso 1 1 calc R . .
C226 C 0.2851(2) 0.17702(13) 0.0034(2) 0.0363(9) Uani 1 1 d . . .
H226 H 0.2370 0.1592 -0.0146 0.044 Uiso 1 1 calc R . .
C231 C 0.6252(2) 0.12964(12) 0.4294(2) 0.0258(8) Uani 1 1 d . . .
C232 C 0.5673(2) 0.16538(12) 0.3884(2) 0.0311(8) Uani 1 1 d . . .
H232 H 0.5286 0.1591 0.3327 0.037 Uiso 1 1 calc R . .
C233 C 0.5643(2) 0.21011(14) 0.4264(2) 0.0418(10) Uani 1 1 d . . .
H233 H 0.5234 0.2337 0.3975 0.050 Uiso 1 1 calc R . .
C234 C 0.6212(3) 0.21984(15) 0.5063(3) 0.0478(11) Uani 1 1 d . . .
H234 H 0.6200 0.2505 0.5327 0.057 Uiso 1 1 calc R . .
C235 C 0.6796(3) 0.18544(15) 0.5480(2) 0.0482(11) Uani 1 1 d . . .
H235 H 0.7191 0.1926 0.6030 0.058 Uiso 1 1 calc R . .
C236 C 0.6819(2) 0.14031(13) 0.5109(2) 0.0354(9) Uani 1 1 d . . .
H236 H 0.7222 0.1165 0.5409 0.043 Uiso 1 1 calc R . .
O241 O 0.57124(13) 0.07949(8) 0.30880(13) 0.0265(5) Uani 1 1 d . . .
C242 C 0.62289(19) 0.08141(12) 0.3849(2) 0.0241(8) Uani 1 1 d . . .
N261 N 0.47252(17) -0.12022(10) 0.26176(17) 0.0296(7) Uani 1 1 d . . .
N262 N 0.46130(16) -0.07124(10) 0.27365(17) 0.0276(7) Uani 1 1 d . . .
C263 C 0.4491(2) -0.06916(13) 0.3410(2) 0.0286(8) Uani 1 1 d . . .
C264 C 0.4527(2) -0.11771(13) 0.3728(2) 0.0390(9) Uani 1 1 d . . .
H264 H 0.4465 -0.1272 0.4199 0.047 Uiso 1 1 calc R . .
C265 C 0.4671(2) -0.14819(14) 0.3209(2) 0.0393(9) Uani 1 1 d . . .
H265 H 0.4725 -0.1837 0.3256 0.047 Uiso 1 1 calc R . .
N271 N 0.44714(16) 0.02060(10) 0.33277(16) 0.0266(7) Uani 1 1 d . . .
C272 C 0.43433(19) -0.02048(13) 0.3686(2) 0.0276(8) Uani 1 1 d . . .
C273 C 0.4082(2) -0.01653(15) 0.4281(2) 0.0375(9) Uani 1 1 d . . .
H273 H 0.3988 -0.0459 0.4521 0.045 Uiso 1 1 calc R . .
C274 C 0.3961(2) 0.03050(15) 0.4519(2) 0.0422(10) Uani 1 1 d . . .
H274 H 0.3788 0.0339 0.4929 0.051 Uiso 1 1 calc R . .
C275 C 0.4093(2) 0.07259(14) 0.4161(2) 0.0371(9) Uani 1 1 d . . .
H275 H 0.4015 0.1054 0.4318 0.044 Uiso 1 1 calc R . .
C276 C 0.4343(2) 0.06585(13) 0.3567(2) 0.0312(8) Uani 1 1 d . . .
H276 H 0.4428 0.0949 0.3315 0.037 Uiso 1 1 calc R . .
N281 N 0.52534(16) -0.11360(10) 0.15543(17) 0.0295(7) Uani 1 1 d . . .
N282 N 0.52646(16) -0.06286(10) 0.14523(16) 0.0253(6) Uani 1 1 d . . .
C283 C 0.57652(19) -0.05448(13) 0.1132(2) 0.0269(8) Uani 1 1 d . . .
C284 C 0.6066(2) -0.10000(13) 0.1025(2) 0.0350(9) Uani 1 1 d . . .
H284 H 0.6427 -0.1050 0.0810 0.042 Uiso 1 1 calc R . .
C285 C 0.5731(2) -0.13590(14) 0.1295(2) 0.0387(9) Uani 1 1 d . . .
H285 H 0.5820 -0.1711 0.1300 0.046 Uiso 1 1 calc R . .
N291 N 0.56257(16) 0.03401(10) 0.12473(16) 0.0274(7) Uani 1 1 d . . .
C292 C 0.59094(19) -0.00319(12) 0.09510(19) 0.0254(8) Uani 1 1 d . . .
C293 C 0.6292(2) 0.00723(14) 0.0482(2) 0.0343(9) Uani 1 1 d . . .
H293 H 0.6489 -0.0194 0.0284 0.041 Uiso 1 1 calc R . .
C294 C 0.6383(2) 0.05618(14) 0.0306(2) 0.0361(9) Uani 1 1 d . . .
H294 H 0.6640 0.0638 -0.0020 0.043 Uiso 1 1 calc R . .
C295 C 0.6099(2) 0.09426(14) 0.0607(2) 0.0330(9) Uani 1 1 d . . .
H295 H 0.6158 0.1285 0.0496 0.040 Uiso 1 1 calc R . .
C296 C 0.5727(2) 0.08161(13) 0.1072(2) 0.0327(9) Uani 1 1 d . . .
H296 H 0.5533 0.1080 0.1279 0.039 Uiso 1 1 calc R . .
O245 O 0.61926(13) -0.01818(8) 0.31948(13) 0.0288(5) Uani 1 1 d . . .
C244 C 0.66883(19) -0.00644(13) 0.3928(2) 0.0248(7) Uani 1 1 d . . .
C243 C 0.67318(19) 0.04131(12) 0.4277(2) 0.0263(8) Uani 1 1 d . . .
H243 H 0.7123 0.0468 0.4835 0.032 Uiso 1 1 calc R . .
C251 C 0.7213(2) -0.04855(13) 0.4440(2) 0.0268(8) Uani 1 1 d . . .
C252 C 0.6985(2) -0.09748(13) 0.4156(2) 0.0350(9) Uani 1 1 d . . .
H252 H 0.6525 -0.1030 0.3643 0.042 Uiso 1 1 calc R . .
C256 C 0.7892(2) -0.04181(14) 0.5195(2) 0.0380(9) Uani 1 1 d . . .
H256 H 0.8056 -0.0087 0.5401 0.046 Uiso 1 1 calc R . .
C254 C 0.8095(2) -0.13080(15) 0.5362(2) 0.0446(10) Uani 1 1 d . . .
H254 H 0.8394 -0.1588 0.5677 0.054 Uiso 1 1 calc R . .
C253 C 0.7425(2) -0.13827(15) 0.4618(2) 0.0459(10) Uani 1 1 d . . .
H253 H 0.7263 -0.1715 0.4420 0.055 Uiso 1 1 calc R . .
C255 C 0.8327(2) -0.08245(15) 0.5646(2) 0.0451(10) Uani 1 1 d . . .
H255 H 0.8791 -0.0771 0.6156 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.99228(9) 1.00831(5) 0.41717(9) 0.0923(5) Uani 1 1 d . . .
C500 C 0.9534(6) 0.9704(3) 0.4746(6) 0.069(3) Uani 0.50 1 d P . .
H50A H 0.8962 0.9762 0.4527 0.083 Uiso 0.50 1 calc PR . .
H50B H 0.9624 0.9341 0.4702 0.083 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C114 C113 C112 123.8(3) . . ?
O145 Pr1 O111 149.00(7) . . ?
O145 Pr1 O115 142.20(7) . . ?
O111 Pr1 O115 68.72(7) . . ?
O145 Pr1 O141 69.32(7) . . ?
O111 Pr1 O141 141.68(7) . . ?
O115 Pr1 O141 73.05(7) . . ?
O145 Pr1 N182 82.20(8) . . ?
O111 Pr1 N182 73.78(8) . . ?
O115 Pr1 N182 122.80(8) . . ?
O141 Pr1 N182 132.46(8) . . ?
O145 Pr1 N162 84.20(7) . . ?
O111 Pr1 N162 71.45(8) . . ?
O115 Pr1 N162 126.36(7) . . ?
O141 Pr1 N162 134.03(8) . . ?
N182 Pr1 N162 76.39(8) . . ?
O145 Pr1 N171 101.19(8) . . ?
O111 Pr1 N171 84.57(8) . . ?
O115 Pr1 N171 79.35(8) . . ?
O141 Pr1 N171 86.08(8) . . ?
N182 Pr1 N171 137.80(8) . . ?
N162 Pr1 N171 62.36(8) . . ?
O145 Pr1 N191 96.88(8) . . ?
O111 Pr1 N191 89.32(8) . . ?
O115 Pr1 N191 75.17(8) . . ?
O141 Pr1 N191 83.34(8) . . ?
N182 Pr1 N191 62.64(8) . . ?
N162 Pr1 N191 138.33(8) . . ?
N171 Pr1 N191 154.29(8) . . ?
N181 B1 N161 110.6(3) . . ?
C106 C101 C102 118.3(3) . . ?
C106 C101 C112 123.5(3) . . ?
C102 C101 C112 118.1(3) . . ?
C103 C102 C101 121.0(3) . . ?
C102 C103 C104 120.1(3) . . ?
C105 C104 C103 119.6(3) . . ?
C104 C105 C106 120.5(3) . . ?
C101 C106 C105 120.5(3) . . ?
C112 O111 Pr1 140.0(2) . . ?
O111 C112 C113 123.6(3) . . ?
O111 C112 C101 115.3(3) . . ?
C113 C112 C101 121.0(3) . . ?
O115 C114 C113 123.0(3) . . ?
O115 C114 C121 115.8(3) . . ?
C113 C114 C121 121.2(3) . . ?
C114 O115 Pr1 140.1(2) . . ?
C126 C121 C122 118.3(3) . . ?
C126 C121 C114 124.1(3) . . ?
C122 C121 C114 117.7(3) . . ?
C121 C122 C123 120.5(3) . . ?
C124 C123 C122 120.2(3) . . ?
C125 C124 C123 119.8(3) . . ?
C124 C125 C126 120.5(3) . . ?
C121 C126 C125 120.8(3) . . ?
C136 C131 C132 118.6(3) . . ?
C136 C131 C142 123.8(3) . . ?
C132 C131 C142 117.6(3) . . ?
C133 C132 C131 120.1(3) . . ?
C132 C133 C134 120.4(3) . . ?
C135 C134 C133 119.7(3) . . ?
C134 C135 C136 120.7(3) . . ?
C135 C136 C131 120.6(3) . . ?
C142 O141 Pr1 138.4(2) . . ?
O141 C142 C143 123.4(3) . . ?
O141 C142 C131 116.7(3) . . ?
C143 C142 C131 119.9(3) . . ?
C142 C143 C144 124.1(3) . . ?
O145 C144 C143 123.9(3) . . ?
O145 C144 C151 115.9(3) . . ?
C143 C144 C151 120.1(3) . . ?
C144 O145 Pr1 138.9(2) . . ?
C152 C151 C156 118.8(3) . . ?
C152 C151 C144 118.9(3) . . ?
C156 C151 C144 122.3(3) . . ?
C151 C152 C153 120.7(3) . . ?
C154 C153 C152 120.2(3) . . ?
C153 C154 C155 119.5(3) . . ?
C154 C155 C156 120.7(4) . . ?
C155 C156 C151 120.2(3) . . ?
C165 N161 N162 109.6(3) . . ?
C165 N161 B1 128.3(3) . . ?
N162 N161 B1 121.9(3) . . ?
C163 N162 N161 106.2(3) . . ?
C163 N162 Pr1 118.0(2) . . ?
N161 N162 Pr1 128.20(19) . . ?
N162 C163 C164 110.6(3) . . ?
N162 C163 C172 118.9(3) . . ?
C164 C163 C172 130.4(3) . . ?
C165 C164 C163 104.5(3) . . ?
N161 C165 C164 109.1(3) . . ?
C176 N171 C172 117.9(3) . . ?
C176 N171 Pr1 121.3(2) . . ?
C172 N171 Pr1 119.8(2) . . ?
N171 C172 C173 121.4(3) . . ?
N171 C172 C163 115.9(3) . . ?
C173 C172 C163 122.7(3) . . ?
C174 C173 C172 119.1(4) . . ?
C175 C174 C173 119.7(3) . . ?
C174 C175 C176 118.3(4) . . ?
N171 C176 C175 123.6(3) . . ?
C185 N181 N182 109.5(3) . . ?
C185 N181 B1 128.1(3) . . ?
N182 N181 B1 122.2(3) . . ?
C183 N182 N181 106.4(3) . . ?
C183 N182 Pr1 116.4(2) . . ?
N181 N182 Pr1 126.7(2) . . ?
N182 C183 C184 110.5(3) . . ?
N182 C183 C192 119.3(3) . . ?
C184 C183 C192 130.2(3) . . ?
C185 C184 C183 104.2(3) . . ?
N181 C185 C184 109.4(3) . . ?
C196 N191 C192 117.9(3) . . ?
C196 N191 Pr1 123.2(2) . . ?
C192 N191 Pr1 118.4(2) . . ?
N191 C192 C193 121.7(3) . . ?
N191 C192 C183 115.5(3) . . ?
C193 C192 C183 122.8(3) . . ?
C194 C193 C192 119.1(4) . . ?
C193 C194 C195 119.7(4) . . ?
C194 C195 C196 118.6(3) . . ?
N191 C196 C195 123.1(3) . . ?
O211 Pr2 O245 149.77(8) . . ?
O211 Pr2 O215 68.91(7) . . ?
O245 Pr2 O215 140.74(7) . . ?
O211 Pr2 O241 133.61(7) . . ?
O245 Pr2 O241 69.08(7) . . ?
O215 Pr2 O241 74.21(7) . . ?
O211 Pr2 N282 90.56(8) . . ?
O245 Pr2 N282 75.72(8) . . ?
O215 Pr2 N282 124.98(8) . . ?
O241 Pr2 N282 134.38(8) . . ?
O211 Pr2 N262 74.28(8) . . ?
O245 Pr2 N262 76.02(8) . . ?
O215 Pr2 N262 138.08(8) . . ?
O241 Pr2 N262 122.30(8) . . ?
N282 Pr2 N262 73.63(8) . . ?
O211 Pr2 N291 110.58(8) . . ?
O245 Pr2 N291 87.38(8) . . ?
O215 Pr2 N291 76.97(8) . . ?
O241 Pr2 N291 86.73(8) . . ?
N282 Pr2 N291 63.16(8) . . ?
N262 Pr2 N291 136.35(8) . . ?
O211 Pr2 N271 80.92(8) . . ?
O245 Pr2 N271 90.25(8) . . ?
O215 Pr2 N271 92.25(8) . . ?
O241 Pr2 N271 73.30(8) . . ?
N282 Pr2 N271 135.75(8) . . ?
N262 Pr2 N271 62.23(8) . . ?
N291 Pr2 N271 159.36(8) . . ?
N281 B2 N261 111.5(3) . . ?
C206 C201 C202 117.4(3) . . ?
C206 C201 C212 124.2(3) . . ?
C202 C201 C212 118.4(3) . . ?
C203 C202 C201 120.8(4) . . ?
C204 C203 C202 120.1(4) . . ?
C203 C204 C205 120.5(4) . . ?
C204 C205 C206 119.4(4) . . ?
C201 C206 C205 121.8(4) . . ?
C212 O211 Pr2 141.5(2) . . ?
O211 C212 C213 123.2(3) . . ?
O211 C212 C201 115.7(3) . . ?
C213 C212 C201 121.1(3) . . ?
C214 C213 C212 123.7(3) . . ?
O215 C214 C213 123.3(3) . . ?
O215 C214 C221 116.4(3) . . ?
C213 C214 C221 120.3(3) . . ?
C214 O215 Pr2 138.8(2) . . ?
C226 C221 C222 118.1(3) . . ?
C226 C221 C214 123.8(3) . . ?
C222 C221 C214 118.1(3) . . ?
C223 C222 C221 120.6(4) . . ?
C224 C223 C222 120.0(4) . . ?
C225 C224 C223 120.1(4) . . ?
C224 C225 C226 120.4(4) . . ?
C221 C226 C225 120.8(4) . . ?
C232 C231 C236 117.7(3) . . ?
C232 C231 C242 118.7(3) . . ?
C236 C231 C242 123.7(3) . . ?
C231 C232 C233 121.9(3) . . ?
C234 C233 C232 119.3(4) . . ?
C235 C234 C233 120.1(4) . . ?
C234 C235 C236 120.8(4) . . ?
C235 C236 C231 120.3(4) . . ?
C242 O241 Pr2 133.6(2) . . ?
O241 C242 C243 123.9(3) . . ?
O241 C242 C231 115.5(3) . . ?
C243 C242 C231 120.5(3) . . ?
C265 N261 N262 109.0(3) . . ?
C265 N261 B2 125.6(3) . . ?
N262 N261 B2 122.9(3) . . ?
C263 N262 N261 107.0(3) . . ?
C263 N262 Pr2 119.8(2) . . ?
N261 N262 Pr2 131.04(19) . . ?
N262 C263 C264 109.9(3) . . ?
N262 C263 C272 119.4(3) . . ?
C264 C263 C272 130.8(3) . . ?
C265 C264 C263 104.4(3) . . ?
N261 C265 C264 109.8(3) . . ?
C276 N271 C272 117.8(3) . . ?
C276 N271 Pr2 121.5(2) . . ?
C272 N271 Pr2 120.7(2) . . ?
N271 C272 C273 121.7(3) . . ?
N271 C272 C263 116.3(3) . . ?
C273 C272 C263 122.0(3) . . ?
C274 C273 C272 119.1(3) . . ?
C275 C274 C273 119.7(3) . . ?
C274 C275 C276 118.1(3) . . ?
N271 C276 C275 123.6(3) . . ?
C285 N281 N282 109.4(3) . . ?
C285 N281 B2 126.3(3) . . ?
N282 N281 B2 123.5(3) . . ?
C283 N282 N281 106.3(3) . . ?
C283 N282 Pr2 118.3(2) . . ?
N281 N282 Pr2 131.46(19) . . ?
N282 C283 C284 109.9(3) . . ?
N282 C283 C292 119.9(3) . . ?
C284 C283 C292 130.2(3) . . ?
C285 C284 C283 105.1(3) . . ?
N281 C285 C284 109.3(3) . . ?
C296 N291 C292 117.7(3) . . ?
C296 N291 Pr2 122.5(2) . . ?
C292 N291 Pr2 119.8(2) . . ?
N291 C292 C293 121.6(3) . . ?
N291 C292 C283 116.0(3) . . ?
C293 C292 C283 122.4(3) . . ?
C294 C293 C292 119.7(3) . . ?
C293 C294 C295 119.1(3) . . ?
C294 C295 C296 118.6(3) . . ?
N291 C296 C295 123.3(3) . . ?
C244 O245 Pr2 137.0(2) . . ?
O245 C244 C243 123.8(3) . . ?
O245 C244 C251 115.2(3) . . ?
C243 C244 C251 120.8(3) . . ?
C242 C243 C244 123.7(3) . . ?
C252 C251 C256 118.2(3) . . ?
C252 C251 C244 117.6(3) . . ?
C256 C251 C244 124.2(3) . . ?
C253 C252 C251 120.5(4) . . ?
C255 C256 C251 120.9(4) . . ?
C253 C254 C255 119.5(4) . . ?
C254 C253 C252 120.4(4) . . ?
C256 C255 C254 120.5(4) . . ?
C500 Cl1 C500 74.9(5) 3_776 . ?
Cl1 C500 Cl1 105.1(5) 3_776 . ?
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
C113 C114 1.397(4) . ?
C113 C112 1.398(4) . ?
Pr1 O145 2.390(2) . ?
Pr1 O111 2.391(2) . ?
Pr1 O115 2.397(2) . ?
Pr1 O141 2.403(2) . ?
Pr1 N182 2.589(3) . ?
Pr1 N162 2.603(3) . ?
Pr1 N171 2.627(3) . ?
Pr1 N191 2.656(3) . ?
B1 N181 1.549(5) . ?
B1 N161 1.557(5) . ?
C101 C106 1.393(4) . ?
C101 C102 1.399(4) . ?
C101 C112 1.496(4) . ?
C102 C103 1.382(4) . ?
C103 C104 1.392(5) . ?
C104 C105 1.375(5) . ?
C105 C106 1.396(4) . ?
O111 C112 1.267(3) . ?
C114 O115 1.269(3) . ?
C114 C121 1.502(4) . ?
C121 C126 1.379(4) . ?
C121 C122 1.383(4) . ?
C122 C123 1.389(5) . ?
C123 C124 1.368(5) . ?
C124 C125 1.358(5) . ?
C125 C126 1.384(5) . ?
C131 C136 1.388(4) . ?
C131 C132 1.402(4) . ?
C131 C142 1.500(4) . ?
C132 C133 1.379(5) . ?
C133 C134 1.385(5) . ?
C134 C135 1.366(5) . ?
C135 C136 1.379(5) . ?
O141 C142 1.275(3) . ?
C142 C143 1.397(4) . ?
C143 C144 1.398(4) . ?
C144 O145 1.279(4) . ?
C144 C151 1.506(4) . ?
C151 C152 1.381(4) . ?
C151 C156 1.392(4) . ?
C152 C153 1.385(4) . ?
C153 C154 1.376(5) . ?
C154 C155 1.379(5) . ?
C155 C156 1.380(5) . ?
N161 C165 1.347(4) . ?
N161 N162 1.354(4) . ?
N162 C163 1.346(4) . ?
C163 C164 1.390(5) . ?
C163 C172 1.462(5) . ?
C164 C165 1.369(5) . ?
N171 C176 1.341(4) . ?
N171 C172 1.351(4) . ?
C172 C173 1.400(4) . ?
C173 C174 1.377(5) . ?
C174 C175 1.371(5) . ?
C175 C176 1.381(5) . ?
N181 C185 1.343(4) . ?
N181 N182 1.358(3) . ?
N182 C183 1.349(4) . ?
C183 C184 1.396(5) . ?
C183 C192 1.462(4) . ?
C184 C185 1.378(5) . ?
N191 C196 1.339(4) . ?
N191 C192 1.356(4) . ?
C192 C193 1.395(5) . ?
C193 C194 1.370(5) . ?
C194 C195 1.375(5) . ?
C195 C196 1.384(5) . ?
Pr2 O211 2.357(2) . ?
Pr2 O245 2.380(2) . ?
Pr2 O215 2.423(2) . ?
Pr2 O241 2.436(2) . ?
Pr2 N282 2.592(3) . ?
Pr2 N262 2.624(3) . ?
Pr2 N291 2.633(3) . ?
Pr2 N271 2.659(2) . ?
B2 N281 1.553(5) . ?
B2 N261 1.557(5) . ?
C201 C206 1.376(5) . ?
C201 C202 1.393(4) . ?
C201 C212 1.496(4) . ?
C202 C203 1.380(5) . ?
C203 C204 1.361(5) . ?
C204 C205 1.365(5) . ?
C205 C206 1.381(5) . ?
O211 C212 1.265(4) . ?
C212 C213 1.406(5) . ?
C213 C214 1.400(5) . ?
C214 O215 1.272(4) . ?
C214 C221 1.509(4) . ?
C221 C226 1.382(5) . ?
C221 C222 1.393(5) . ?
C222 C223 1.388(5) . ?
C223 C224 1.371(5) . ?
C224 C225 1.362(5) . ?
C225 C226 1.386(5) . ?
C231 C232 1.385(5) . ?
C231 C236 1.397(5) . ?
C231 C242 1.505(4) . ?
C232 C233 1.389(5) . ?
C233 C234 1.373(5) . ?
C234 C235 1.370(5) . ?
C235 C236 1.386(5) . ?
O241 C242 1.272(4) . ?
C242 C243 1.405(4) . ?
N261 C265 1.348(4) . ?
N261 N262 1.353(3) . ?
N262 C263 1.349(4) . ?
C263 C264 1.402(4) . ?
C263 C272 1.462(5) . ?
C264 C265 1.366(5) . ?
N271 C276 1.340(4) . ?
N271 C272 1.351(4) . ?
C272 C273 1.392(4) . ?
C273 C274 1.377(5) . ?
C274 C275 1.375(5) . ?
C275 C276 1.380(4) . ?
N281 C285 1.346(4) . ?
N281 N282 1.363(3) . ?
N282 C283 1.353(4) . ?
C283 C284 1.393(4) . ?
C283 C292 1.459(4) . ?
C284 C285 1.364(5) . ?
N291 C296 1.340(4) . ?
N291 C292 1.355(4) . ?
C292 C293 1.386(4) . ?
C293 C294 1.370(5) . ?
C294 C295 1.378(5) . ?
C295 C296 1.377(4) . ?
O245 C244 1.263(4) . ?
C244 C243 1.403(4) . ?
C244 C251 1.502(4) . ?
C251 C252 1.391(5) . ?
C251 C256 1.395(5) . ?
C252 C253 1.390(5) . ?
C256 C255 1.378(5) . ?
C254 C253 1.378(5) . ?
C254 C255 1.379(5) . ?
Cl1 C500 1.832(9) 3_776 ?
Cl1 C500 1.840(9) . ?
C500 Cl1 1.832(9) 3_776 ?
