#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014079.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_7014079
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 Nd O4'
_chemical_formula_sum            'C46.25 H36.5 B Cl0.5 N6 Nd O4'
_chemical_formula_weight         913.09
_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                 117.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.194(4)
_cell_length_b                   26.548(5)
_cell_length_c                   17.996(4)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.407
_cell_measurement_theta_min      5.111
_cell_volume                     8124(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART APEX'
_computing_data_reduction        SHELXS
_computing_molecular_graphics    SHELXS
_computing_publication_material  SHELXS/XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD Area detector'
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35906
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.760725
_exptl_absorpt_correction_T_min  0.686942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         18149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0533
_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)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                11900
_reflns_number_total             18149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400992d.txt
_cod_data_source_block           donald
_cod_original_cell_volume        8123(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.25 H36.50 B Cl0.50 N6 Nd O4'
_cod_database_code               7014079
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
Nd1 Nd 0.004882(16) 0.489665(10) 0.282291(18) 0.01587(7) Uani 1 1 d . . .
B1 B 0.0325(4) 0.6410(2) 0.3212(5) 0.0262(15) Uani 1 1 d . . .
C101 C 0.1454(3) 0.34594(19) 0.4363(3) 0.0195(12) Uani 1 1 d . . .
C102 C 0.0762(3) 0.31821(19) 0.4114(4) 0.0257(13) Uani 1 1 d . . .
H102 H 0.0287 0.3317 0.3718 0.031 Uiso 1 1 calc R . .
C103 C 0.0773(4) 0.2708(2) 0.4448(4) 0.0312(14) Uani 1 1 d . . .
H103 H 0.0307 0.2529 0.4279 0.037 Uiso 1 1 calc R . .
C104 C 0.1479(4) 0.2503(2) 0.5033(4) 0.0331(15) Uani 1 1 d . . .
H104 H 0.1487 0.2189 0.5266 0.040 Uiso 1 1 calc R . .
C105 C 0.2168(4) 0.2764(2) 0.5270(4) 0.0327(15) Uani 1 1 d . . .
H105 H 0.2644 0.2620 0.5644 0.039 Uiso 1 1 calc R . .
C106 C 0.2157(3) 0.3243(2) 0.4952(4) 0.0259(13) Uani 1 1 d . . .
H106 H 0.2625 0.3422 0.5135 0.031 Uiso 1 1 calc R . .
O111 O 0.07053(19) 0.41316(13) 0.3495(2) 0.0218(8) Uani 1 1 d . . .
C112 C 0.1390(3) 0.39857(19) 0.4023(3) 0.0196(12) Uani 1 1 d . . .
C113 C 0.2060(3) 0.42932(19) 0.4304(4) 0.0222(12) Uani 1 1 d . . .
H113 H 0.2547 0.4149 0.4643 0.027 Uiso 1 1 calc R . .
C114 C 0.2037(3) 0.4806(2) 0.4102(3) 0.0191(12) Uani 1 1 d . . .
O115 O 0.14040(19) 0.50371(13) 0.3662(2) 0.0213(8) Uani 1 1 d . . .
C121 C 0.2772(3) 0.51174(19) 0.4440(3) 0.0177(11) Uani 1 1 d . . .
C122 C 0.2700(3) 0.5633(2) 0.4232(4) 0.0240(13) Uani 1 1 d . . .
H122 H 0.2206 0.5773 0.3905 0.029 Uiso 1 1 calc R . .
C123 C 0.3364(3) 0.5931(2) 0.4514(4) 0.0299(14) Uani 1 1 d . . .
H123 H 0.3313 0.6271 0.4377 0.036 Uiso 1 1 calc R . .
C124 C 0.4096(3) 0.5732(2) 0.4994(4) 0.0335(15) Uani 1 1 d . . .
H124 H 0.4539 0.5937 0.5180 0.040 Uiso 1 1 calc R . .
C125 C 0.4178(3) 0.5228(2) 0.5200(4) 0.0345(15) Uani 1 1 d . . .
H125 H 0.4675 0.5091 0.5525 0.041 Uiso 1 1 calc R . .
C126 C 0.3521(3) 0.4930(2) 0.4923(4) 0.0268(13) Uani 1 1 d . . .
H126 H 0.3581 0.4590 0.5065 0.032 Uiso 1 1 calc R . .
C131 C -0.2230(3) 0.54938(19) 0.0550(3) 0.0195(12) Uani 1 1 d . . .
C132 C -0.2002(3) 0.5984(2) 0.0837(4) 0.0279(13) Uani 1 1 d . . .
H132 H -0.1555 0.6037 0.1346 0.033 Uiso 1 1 calc R . .
C133 C -0.2433(3) 0.6392(2) 0.0374(4) 0.0336(15) Uani 1 1 d . . .
H133 H -0.2267 0.6718 0.0563 0.040 Uiso 1 1 calc R . .
C134 C -0.3110(3) 0.6315(2) -0.0367(4) 0.0303(14) Uani 1 1 d . . .
H134 H -0.3406 0.6589 -0.0674 0.036 Uiso 1 1 calc R . .
C135 C -0.3347(3) 0.5830(2) -0.0655(4) 0.0329(15) Uani 1 1 d . . .
H135 H -0.3803 0.5777 -0.1156 0.039 Uiso 1 1 calc R . .
C136 C -0.2906(3) 0.5424(2) -0.0197(4) 0.0254(13) Uani 1 1 d . . .
H136 H -0.3066 0.5099 -0.0396 0.030 Uiso 1 1 calc R . .
O141 O -0.1201(2) 0.51910(13) 0.1811(2) 0.0223(8) Uani 1 1 d . . .
C142 C -0.1700(3) 0.50734(19) 0.1070(3) 0.0176(11) Uani 1 1 d . . .
C143 C -0.1745(3) 0.45940(18) 0.0716(3) 0.0190(11) Uani 1 1 d . . .
H143 H -0.2129 0.4539 0.0167 0.023 Uiso 1 1 calc R . .
C144 C -0.1240(3) 0.41952(19) 0.1148(3) 0.0161(11) Uani 1 1 d . . .
O145 O -0.0707(2) 0.42132(13) 0.1915(2) 0.0206(8) Uani 1 1 d . . .
C151 C -0.1261(3) 0.37104(19) 0.0698(3) 0.0213(12) Uani 1 1 d . . .
C152 C -0.0675(3) 0.33530(19) 0.1117(4) 0.0228(12) Uani 1 1 d . . .
H152 H -0.0297 0.3417 0.1666 0.027 Uiso 1 1 calc R . .
C153 C -0.0640(4) 0.2902(2) 0.0738(4) 0.0316(14) Uani 1 1 d . . .
H153 H -0.0237 0.2672 0.1021 0.038 Uiso 1 1 calc R . .
C154 C -0.1215(4) 0.2804(2) -0.0065(4) 0.0349(15) Uani 1 1 d . . .
H154 H -0.1206 0.2504 -0.0327 0.042 Uiso 1 1 calc R . .
C155 C -0.1803(4) 0.3149(2) -0.0481(4) 0.0314(14) Uani 1 1 d . . .
H155 H -0.2192 0.3076 -0.1020 0.038 Uiso 1 1 calc R . .
C156 C -0.1831(3) 0.3602(2) -0.0115(4) 0.0257(13) Uani 1 1 d . . .
H156 H -0.2228 0.3833 -0.0412 0.031 Uiso 1 1 calc R . .
N161 N -0.0259(3) 0.61404(15) 0.3442(3) 0.0216(10) Uani 1 1 d . . .
N162 N -0.0269(2) 0.56321(15) 0.3547(3) 0.0186(10) Uani 1 1 d . . .
C163 C -0.0760(3) 0.5547(2) 0.3873(3) 0.0205(12) Uani 1 1 d . . .
C164 C -0.1072(3) 0.5998(2) 0.3987(4) 0.0256(13) Uani 1 1 d . . .
H164 H -0.1427 0.6043 0.4200 0.031 Uiso 1 1 calc R . .
C165 C -0.0733(3) 0.6361(2) 0.3713(4) 0.0259(13) Uani 1 1 d . . .
H165 H -0.0818 0.6705 0.3715 0.031 Uiso 1 1 calc R . .
N171 N -0.0627(2) 0.46601(16) 0.3741(3) 0.0225(10) Uani 1 1 d . . .
C172 C -0.0906(3) 0.50298(19) 0.4049(3) 0.0187(11) Uani 1 1 d . . .
C173 C -0.1281(3) 0.4921(2) 0.4532(3) 0.0250(12) Uani 1 1 d . . .
H173 H -0.1469 0.5180 0.4738 0.030 Uiso 1 1 calc R . .
C174 C -0.1371(3) 0.4428(2) 0.4701(4) 0.0262(13) Uani 1 1 d . . .
H174 H -0.1619 0.4351 0.5025 0.031 Uiso 1 1 calc R . .
C175 C -0.1094(3) 0.4047(2) 0.4389(3) 0.0238(12) Uani 1 1 d . . .
H175 H -0.1152 0.3710 0.4492 0.029 Uiso 1 1 calc R . .
C176 C -0.0724(3) 0.4185(2) 0.3914(4) 0.0245(13) Uani 1 1 d . . .
H176 H -0.0532 0.3930 0.3705 0.029 Uiso 1 1 calc R . .
N181 N 0.0274(3) 0.62124(15) 0.2379(3) 0.0241(11) Uani 1 1 d . . .
N182 N 0.0371(2) 0.57178(15) 0.2249(3) 0.0192(10) Uani 1 1 d . . .
C183 C 0.0507(3) 0.5698(2) 0.1585(3) 0.0209(12) Uani 1 1 d . . .
C184 C 0.0489(3) 0.6182(2) 0.1269(4) 0.0288(14) Uani 1 1 d . . .
H184 H 0.0563 0.6274 0.0812 0.035 Uiso 1 1 calc R . .
C185 C 0.0336(3) 0.6488(2) 0.1786(4) 0.0286(14) Uani 1 1 d . . .
H185 H 0.0283 0.6836 0.1735 0.034 Uiso 1 1 calc R . .
N191 N 0.0520(2) 0.47975(16) 0.1663(3) 0.0196(10) Uani 1 1 d . . .
C192 C 0.0656(3) 0.52085(19) 0.1306(3) 0.0200(12) Uani 1 1 d . . .
C193 C 0.0921(3) 0.5163(2) 0.0710(4) 0.0269(13) Uani 1 1 d . . .
H193 H 0.1019 0.5449 0.0475 0.032 Uiso 1 1 calc R . .
C194 C 0.1037(3) 0.4689(2) 0.0469(4) 0.0282(14) Uani 1 1 d . . .
H194 H 0.1205 0.4652 0.0064 0.034 Uiso 1 1 calc R . .
C195 C 0.0900(3) 0.4271(2) 0.0839(4) 0.0273(13) Uani 1 1 d . . .
H195 H 0.0977 0.3948 0.0690 0.033 Uiso 1 1 calc R . .
C196 C 0.0646(3) 0.4343(2) 0.1436(4) 0.0236(13) Uani 1 1 d . . .
H196 H 0.0559 0.4062 0.1689 0.028 Uiso 1 1 calc R . .
Nd2 Nd 0.492697(16) 0.196699(10) 0.231089(19) 0.01560(7) Uani 1 1 d . . .
B2 B 0.5101(4) 0.3456(2) 0.2580(5) 0.0287(16) Uani 1 1 d . . .
C201 C 0.3326(3) 0.06102(19) 0.2305(4) 0.0207(12) Uani 1 1 d . . .
C202 C 0.3619(3) 0.02734(19) 0.1927(4) 0.0238(13) Uani 1 1 d . . .
H202 H 0.3908 0.0394 0.1669 0.029 Uiso 1 1 calc R . .
C203 C 0.3487(3) -0.0238(2) 0.1931(4) 0.0295(14) Uani 1 1 d . . .
H203 H 0.3685 -0.0459 0.1674 0.035 Uiso 1 1 calc R . .
C204 C 0.3057(3) -0.0423(2) 0.2319(4) 0.0298(15) Uani 1 1 d . . .
H204 H 0.2971 -0.0767 0.2330 0.036 Uiso 1 1 calc R . .
C205 C 0.2760(3) -0.0090(2) 0.2686(4) 0.0275(13) Uani 1 1 d . . .
H205 H 0.2471 -0.0212 0.2944 0.033 Uiso 1 1 calc R . .
C206 C 0.2884(3) 0.0421(2) 0.2680(4) 0.0247(13) Uani 1 1 d . . .
H206 H 0.2674 0.0641 0.2926 0.030 Uiso 1 1 calc R . .
O211 O 0.4109(2) 0.12598(12) 0.2183(2) 0.0221(9) Uani 1 1 d . . .
C212 C 0.3521(3) 0.11584(19) 0.2312(3) 0.0198(12) Uani 1 1 d . . .
C213 C 0.3052(3) 0.15250(18) 0.2424(4) 0.0220(12) Uani 1 1 d . . .
H213 H 0.2627 0.1418 0.2498 0.026 Uiso 1 1 calc R . .
C214 C 0.3187(3) 0.20391(19) 0.2429(3) 0.0195(12) Uani 1 1 d . . .
O215 O 0.3772(2) 0.22334(12) 0.2374(2) 0.0211(8) Uani 1 1 d . . .
C221 C 0.2608(3) 0.24038(18) 0.2474(3) 0.0197(12) Uani 1 1 d . . .
C222 C 0.2603(3) 0.28986(19) 0.2210(4) 0.0236(12) Uani 1 1 d . . .
H222 H 0.2943 0.2992 0.1998 0.028 Uiso 1 1 calc R . .
C223 C 0.2095(3) 0.3252(2) 0.2259(4) 0.0262(13) Uani 1 1 d . . .
H223 H 0.2096 0.3581 0.2084 0.031 Uiso 1 1 calc R . .
C224 C 0.1588(3) 0.3111(2) 0.2571(4) 0.0294(14) Uani 1 1 d . . .
H224 H 0.1243 0.3347 0.2601 0.035 Uiso 1 1 calc R . .
C225 C 0.1589(4) 0.2620(2) 0.2841(4) 0.0328(15) Uani 1 1 d . . .
H225 H 0.1251 0.2529 0.3056 0.039 Uiso 1 1 calc R . .
C226 C 0.2098(3) 0.2269(2) 0.2789(4) 0.0263(13) Uani 1 1 d . . .
H226 H 0.2097 0.1940 0.2965 0.032 Uiso 1 1 calc R . .
C231 C 0.6438(3) 0.05460(19) 0.2380(3) 0.0188(11) Uani 1 1 d . . .
C232 C 0.5827(3) 0.0226(2) 0.2289(4) 0.0260(13) Uani 1 1 d . . .
H232 H 0.5353 0.0360 0.2219 0.031 Uiso 1 1 calc R . .
C233 C 0.5924(3) -0.0293(2) 0.2302(4) 0.0281(14) Uani 1 1 d . . .
H233 H 0.5515 -0.0504 0.2243 0.034 Uiso 1 1 calc R . .
C234 C 0.6623(3) -0.0498(2) 0.2400(4) 0.0258(13) Uani 1 1 d . . .
H234 H 0.6683 -0.0846 0.2405 0.031 Uiso 1 1 calc R . .
C235 C 0.7228(3) -0.0187(2) 0.2492(4) 0.0274(13) Uani 1 1 d . . .
H235 H 0.7699 -0.0325 0.2558 0.033 Uiso 1 1 calc R . .
C236 C 0.7141(3) 0.0337(2) 0.2486(4) 0.0249(13) Uani 1 1 d . . .
H236 H 0.7555 0.0546 0.2553 0.030 Uiso 1 1 calc R . .
O241 O 0.56092(19) 0.12335(12) 0.2250(2) 0.0202(8) Uani 1 1 d . . .
C242 C 0.6280(3) 0.11049(19) 0.2329(3) 0.0180(11) Uani 1 1 d . . .
C243 C 0.6839(3) 0.14494(18) 0.2357(3) 0.0190(12) Uani 1 1 d . . .
H243 H 0.7307 0.1326 0.2393 0.023 Uiso 1 1 calc R . .
C244 C 0.6731(3) 0.19707(19) 0.2333(3) 0.0166(11) Uani 1 1 d . . .
O245 O 0.61438(19) 0.21853(12) 0.2341(2) 0.0202(8) Uani 1 1 d . . .
C251 C 0.7345(3) 0.23213(18) 0.2330(3) 0.0192(11) Uani 1 1 d . . .
C252 C 0.7359(3) 0.28191(19) 0.2602(3) 0.0226(12) Uani 1 1 d . . .
H252 H 0.6994 0.2921 0.2775 0.027 Uiso 1 1 calc R . .
C253 C 0.7907(3) 0.3156(2) 0.2615(4) 0.0240(13) Uani 1 1 d . . .
H253 H 0.7910 0.3484 0.2798 0.029 Uiso 1 1 calc R . .
C254 C 0.8454(3) 0.3014(2) 0.2360(3) 0.0239(12) Uani 1 1 d . . .
H254 H 0.8826 0.3244 0.2377 0.029 Uiso 1 1 calc R . .
C255 C 0.8450(3) 0.2527(2) 0.2078(4) 0.0280(14) Uani 1 1 d . . .
H255 H 0.8804 0.2432 0.1886 0.034 Uiso 1 1 calc R . .
C256 C 0.7906(3) 0.2183(2) 0.2086(3) 0.0211(12) Uani 1 1 d . . .
H256 H 0.7919 0.1851 0.1924 0.025 Uiso 1 1 calc R . .
N261 N 0.5703(3) 0.31300(15) 0.3324(3) 0.0205(10) Uani 1 1 d . . .
N262 N 0.5565(3) 0.26418(15) 0.3441(3) 0.0203(10) Uani 1 1 d . . .
C263 C 0.6179(3) 0.2500(2) 0.4167(4) 0.0221(12) Uani 1 1 d . . .
C264 C 0.6717(3) 0.2890(2) 0.4518(4) 0.0295(14) Uani 1 1 d . . .
H264 H 0.7188 0.2888 0.5014 0.035 Uiso 1 1 calc R . .
C265 C 0.6392(3) 0.3281(2) 0.3962(4) 0.0305(14) Uani 1 1 d . . .
H265 H 0.6613 0.3599 0.4016 0.037 Uiso 1 1 calc R . .
N271 N 0.5711(2) 0.16520(15) 0.3874(3) 0.0196(10) Uani 1 1 d . . .
C272 C 0.6201(3) 0.19783(19) 0.4457(3) 0.0194(11) Uani 1 1 d . . .
C273 C 0.6709(3) 0.1830(2) 0.5281(4) 0.0247(13) Uani 1 1 d . . .
H273 H 0.7042 0.2060 0.5674 0.030 Uiso 1 1 calc R . .
C274 C 0.6699(3) 0.1333(2) 0.5493(4) 0.0292(14) Uani 1 1 d . . .
H274 H 0.7029 0.1224 0.6036 0.035 Uiso 1 1 calc R . .
C275 C 0.6204(3) 0.0997(2) 0.4906(4) 0.0265(13) Uani 1 1 d . . .
H275 H 0.6194 0.0660 0.5042 0.032 Uiso 1 1 calc R . .
C276 C 0.5717(3) 0.1174(2) 0.4103(4) 0.0241(13) Uani 1 1 d . . .
H276 H 0.5379 0.0947 0.3705 0.029 Uiso 1 1 calc R . .
N281 N 0.5017(2) 0.32520(15) 0.1742(3) 0.0198(10) Uani 1 1 d . . .
N282 N 0.4733(2) 0.27844(16) 0.1457(3) 0.0190(10) Uani 1 1 d . . .
C283 C 0.4682(3) 0.2741(2) 0.0689(3) 0.0218(12) Uani 1 1 d . . .
C284 C 0.4942(3) 0.3189(2) 0.0483(4) 0.0305(14) Uani 1 1 d . . .
H284 H 0.4968 0.3260 -0.0009 0.037 Uiso 1 1 calc R . .
C285 C 0.5145(3) 0.3495(2) 0.1159(4) 0.0270(14) Uani 1 1 d . . .
H285 H 0.5342 0.3821 0.1211 0.032 Uiso 1 1 calc R . .
N291 N 0.4397(2) 0.18737(15) 0.0699(3) 0.0204(10) Uani 1 1 d . . .
C292 C 0.4452(3) 0.22620(19) 0.0242(3) 0.0193(12) Uani 1 1 d . . .
C293 C 0.4319(3) 0.2203(2) -0.0577(4) 0.0247(13) Uani 1 1 d . . .
H293 H 0.4370 0.2476 -0.0874 0.030 Uiso 1 1 calc R . .
C294 C 0.4112(3) 0.1738(2) -0.0947(4) 0.0275(13) Uani 1 1 d . . .
H294 H 0.4019 0.1692 -0.1498 0.033 Uiso 1 1 calc R . .
C295 C 0.4043(3) 0.1338(2) -0.0495(4) 0.0283(14) Uani 1 1 d . . .
H295 H 0.3897 0.1020 -0.0735 0.034 Uiso 1 1 calc R . .
C296 C 0.4195(3) 0.1422(2) 0.0323(4) 0.0237(12) Uani 1 1 d . . .
H296 H 0.4156 0.1152 0.0630 0.028 Uiso 1 1 calc R . .
C300 C 0.5457(7) 0.9710(5) 0.5266(8) 0.039(3) Uani 0.50 1 d P . .
H30A H 0.5367 0.9355 0.5319 0.047 Uiso 0.50 1 calc PR . .
H30B H 0.6017 0.9764 0.5477 0.047 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.49125(11) 0.99116(7) 0.41646(12) 0.0543(5) Uani 1 1 d . . .
H2A H 0.453(4) 0.343(2) 0.253(4) 0.065 Uiso 1 1 d . . .
H2B H 0.532(4) 0.384(2) 0.264(4) 0.065 Uiso 1 1 d . . .
H1A H 0.092(4) 0.639(2) 0.372(4) 0.065 Uiso 1 1 d . . .
H1B H 0.013(4) 0.682(2) 0.308(4) 0.065 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nd Nd -0.1943 3.0179 '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'
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'
O O 0.0106 0.0060 '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'
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
O115 Nd1 O141 149.66(12) . . ?
O115 Nd1 O111 69.23(12) . . ?
O141 Nd1 O111 140.63(12) . . ?
O115 Nd1 O145 133.54(12) . . ?
O141 Nd1 O145 69.72(12) . . ?
O111 Nd1 O145 73.50(12) . . ?
O115 Nd1 N162 90.36(13) . . ?
O141 Nd1 N162 75.27(13) . . ?
O111 Nd1 N162 125.41(13) . . ?
O145 Nd1 N162 134.55(12) . . ?
O115 Nd1 N171 111.01(13) . . ?
O141 Nd1 N171 86.71(13) . . ?
O111 Nd1 N171 77.06(13) . . ?
O145 Nd1 N171 85.92(13) . . ?
N162 Nd1 N171 63.70(13) . . ?
O115 Nd1 N182 74.15(12) . . ?
O141 Nd1 N182 76.20(12) . . ?
O111 Nd1 N182 137.89(12) . . ?
O145 Nd1 N182 122.47(13) . . ?
N162 Nd1 N182 73.85(14) . . ?
N171 Nd1 N182 137.05(13) . . ?
O115 Nd1 N191 80.85(13) . . ?
O141 Nd1 N191 91.22(13) . . ?
O111 Nd1 N191 91.23(13) . . ?
O145 Nd1 N191 73.14(12) . . ?
N162 Nd1 N191 136.35(13) . . ?
N171 Nd1 N191 158.30(13) . . ?
N182 Nd1 N191 62.59(13) . . ?
N161 B1 N181 112.1(5) . . ?
C106 C101 C102 117.9(5) . . ?
C106 C101 C112 123.9(5) . . ?
C102 C101 C112 118.1(5) . . ?
C103 C102 C101 121.1(5) . . ?
C104 C103 C102 119.8(6) . . ?
C105 C104 C103 120.0(5) . . ?
C104 C105 C106 120.4(6) . . ?
C105 C106 C101 120.8(5) . . ?
C112 O111 Nd1 138.8(3) . . ?
O111 C112 C113 123.2(5) . . ?
O111 C112 C101 116.6(5) . . ?
C113 C112 C101 120.3(5) . . ?
C112 C113 C114 123.9(5) . . ?
O115 C114 C113 122.6(5) . . ?
O115 C114 C121 116.0(4) . . ?
C113 C114 C121 121.3(5) . . ?
C114 O115 Nd1 141.5(3) . . ?
C126 C121 C122 117.6(5) . . ?
C126 C121 C114 124.4(5) . . ?
C122 C121 C114 118.0(5) . . ?
C123 C122 C121 119.9(5) . . ?
C124 C123 C122 121.0(5) . . ?
C123 C124 C125 119.9(5) . . ?
C126 C125 C124 119.5(5) . . ?
C125 C126 C121 122.2(5) . . ?
C136 C131 C132 118.6(5) . . ?
C136 C131 C142 124.3(5) . . ?
C132 C131 C142 117.1(5) . . ?
C133 C132 C131 120.7(5) . . ?
C134 C133 C132 119.9(6) . . ?
C133 C134 C135 119.9(6) . . ?
C136 C135 C134 119.9(6) . . ?
C131 C136 C135 121.0(5) . . ?
C142 O141 Nd1 136.7(3) . . ?
O141 C142 C143 123.8(5) . . ?
O141 C142 C131 115.7(5) . . ?
C143 C142 C131 120.5(5) . . ?
C144 C143 C142 123.4(5) . . ?
O145 C144 C143 124.7(5) . . ?
O145 C144 C151 114.7(5) . . ?
C143 C144 C151 120.4(5) . . ?
C144 O145 Nd1 133.1(3) . . ?
C156 C151 C152 118.1(5) . . ?
C156 C151 C144 123.6(5) . . ?
C152 C151 C144 118.3(5) . . ?
C151 C152 C153 121.9(5) . . ?
C154 C153 C152 118.6(6) . . ?
C155 C154 C153 120.1(6) . . ?
C154 C155 C156 121.5(6) . . ?
C155 C156 C151 119.7(5) . . ?
C165 N161 N162 108.8(4) . . ?
C165 N161 B1 126.4(5) . . ?
N162 N161 B1 123.8(4) . . ?
C163 N162 N161 106.7(4) . . ?
C163 N162 Nd1 118.2(3) . . ?
N161 N162 Nd1 131.2(3) . . ?
N162 C163 C164 110.8(5) . . ?
N162 C163 C172 119.8(4) . . ?
C164 C163 C172 129.4(5) . . ?
C165 C164 C163 103.9(5) . . ?
N161 C165 C164 109.7(5) . . ?
C176 N171 C172 117.8(5) . . ?
C176 N171 Nd1 122.7(3) . . ?
C172 N171 Nd1 119.5(3) . . ?
N171 C172 C173 121.5(5) . . ?
N171 C172 C163 116.1(5) . . ?
C173 C172 C163 122.3(5) . . ?
C174 C173 C172 119.4(5) . . ?
C173 C174 C175 119.8(5) . . ?
C174 C175 C176 117.5(5) . . ?
N171 C176 C175 124.0(5) . . ?
C185 N181 N182 108.6(5) . . ?
C185 N181 B1 126.5(5) . . ?
N182 N181 B1 122.8(5) . . ?
C183 N182 N181 106.9(4) . . ?
C183 N182 Nd1 120.1(3) . . ?
N181 N182 Nd1 131.5(3) . . ?
N182 C183 C184 110.4(5) . . ?
N182 C183 C192 119.4(5) . . ?
C184 C183 C192 130.2(5) . . ?
C185 C184 C183 104.0(5) . . ?
N181 C185 C184 110.1(5) . . ?
C196 N191 C192 118.8(5) . . ?
C196 N191 Nd1 120.6(3) . . ?
C192 N191 Nd1 120.5(3) . . ?
N191 C192 C193 121.2(5) . . ?
N191 C192 C183 116.1(5) . . ?
C193 C192 C183 122.7(5) . . ?
C194 C193 C192 119.4(5) . . ?
C195 C194 C193 119.1(5) . . ?
C194 C195 C196 118.6(5) . . ?
N191 C196 C195 122.9(5) . . ?
O241 Nd2 O215 142.26(11) . . ?
O241 Nd2 O245 69.22(11) . . ?
O215 Nd2 O245 148.42(11) . . ?
O241 Nd2 O211 72.75(11) . . ?
O215 Nd2 O211 69.67(11) . . ?
O245 Nd2 O211 141.91(11) . . ?
O241 Nd2 N262 122.68(13) . . ?
O215 Nd2 N262 82.32(13) . . ?
O245 Nd2 N262 73.11(13) . . ?
O211 Nd2 N262 132.67(13) . . ?
O241 Nd2 N282 126.25(13) . . ?
O215 Nd2 N282 84.15(12) . . ?
O245 Nd2 N282 71.26(12) . . ?
O211 Nd2 N282 134.07(13) . . ?
N262 Nd2 N282 76.61(14) . . ?
O241 Nd2 N291 79.02(13) . . ?
O215 Nd2 N291 101.00(13) . . ?
O245 Nd2 N291 85.41(13) . . ?
O211 Nd2 N291 85.33(13) . . ?
N262 Nd2 N291 138.49(13) . . ?
N282 Nd2 N291 62.82(13) . . ?
O241 Nd2 N271 74.64(12) . . ?
O215 Nd2 N271 97.27(13) . . ?
O245 Nd2 N271 89.13(13) . . ?
O211 Nd2 N271 82.98(13) . . ?
N262 Nd2 N271 63.10(13) . . ?
N282 Nd2 N271 138.97(13) . . ?
N291 Nd2 N271 153.33(13) . . ?
N281 B2 N261 110.2(5) . . ?
C202 C201 C206 118.6(5) . . ?
C202 C201 C212 118.2(5) . . ?
C206 C201 C212 123.2(5) . . ?
C203 C202 C201 120.8(5) . . ?
C202 C203 C204 120.1(5) . . ?
C205 C204 C203 119.2(5) . . ?
C204 C205 C206 121.1(5) . . ?
C205 C206 C201 120.2(5) . . ?
C212 O211 Nd2 137.9(3) . . ?
O211 C212 C213 123.9(5) . . ?
O211 C212 C201 116.0(4) . . ?
C213 C212 C201 120.0(4) . . ?
C214 C213 C212 123.6(5) . . ?
O215 C214 C213 124.2(5) . . ?
O215 C214 C221 116.2(4) . . ?
C213 C214 C221 119.6(4) . . ?
C214 O215 Nd2 138.9(3) . . ?
C226 C221 C222 119.2(5) . . ?
C226 C221 C214 122.3(5) . . ?
C222 C221 C214 118.4(5) . . ?
C223 C222 C221 120.6(5) . . ?
C224 C223 C222 119.5(5) . . ?
C223 C224 C225 120.5(5) . . ?
C226 C225 C224 119.6(5) . . ?
C221 C226 C225 120.5(5) . . ?
C236 C231 C232 118.9(5) . . ?
C236 C231 C242 123.8(5) . . ?
C232 C231 C242 117.3(4) . . ?
C233 C232 C231 120.2(5) . . ?
C234 C233 C232 120.6(5) . . ?
C235 C234 C233 119.8(5) . . ?
C234 C235 C236 120.4(5) . . ?
C231 C236 C235 120.2(5) . . ?
C242 O241 Nd2 139.8(3) . . ?
O241 C242 C243 123.3(5) . . ?
O241 C242 C231 115.7(4) . . ?
C243 C242 C231 120.9(4) . . ?
C242 C243 C244 123.2(5) . . ?
O245 C244 C243 124.4(4) . . ?
O245 C244 C251 115.1(4) . . ?
C243 C244 C251 120.5(4) . . ?
C244 O245 Nd2 139.2(3) . . ?
C256 C251 C252 117.9(5) . . ?
C256 C251 C244 124.2(5) . . ?
C252 C251 C244 117.9(4) . . ?
C253 C252 C251 120.6(5) . . ?
C252 C253 C254 120.8(5) . . ?
C253 C254 C255 120.0(5) . . ?
C254 C255 C256 119.0(5) . . ?
C251 C256 C255 121.6(5) . . ?
C265 N261 N262 109.7(5) . . ?
C265 N261 B2 127.5(5) . . ?
N262 N261 B2 122.8(5) . . ?
C263 N262 N261 105.8(4) . . ?
C263 N262 Nd2 117.1(3) . . ?
N261 N262 Nd2 126.9(3) . . ?
N262 C263 C264 111.3(5) . . ?
N262 C263 C272 118.4(5) . . ?
C264 C263 C272 130.3(5) . . ?
C265 C264 C263 104.0(5) . . ?
N261 C265 C264 109.2(5) . . ?
C276 N271 C272 117.9(5) . . ?
C276 N271 Nd2 123.4(4) . . ?
C272 N271 Nd2 118.2(3) . . ?
N271 C272 C273 122.2(5) . . ?
N271 C272 C263 115.6(5) . . ?
C273 C272 C263 122.1(5) . . ?
C274 C273 C272 118.1(5) . . ?
C275 C274 C273 120.2(6) . . ?
C274 C275 C276 118.3(5) . . ?
N271 C276 C275 123.2(5) . . ?
C285 N281 N282 109.3(5) . . ?
C285 N281 B2 128.4(5) . . ?
N282 N281 B2 122.2(4) . . ?
C283 N282 N281 107.0(4) . . ?
C283 N282 Nd2 117.4(3) . . ?
N281 N282 Nd2 128.4(3) . . ?
N282 C283 C284 109.5(5) . . ?
N282 C283 C292 120.0(5) . . ?
C284 C283 C292 130.3(5) . . ?
C285 C284 C283 105.1(5) . . ?
N281 C285 C284 109.1(5) . . ?
C296 N291 C292 117.5(5) . . ?
C296 N291 Nd2 121.2(4) . . ?
C292 N291 Nd2 120.3(3) . . ?
N291 C292 C293 122.2(5) . . ?
N291 C292 C283 114.8(5) . . ?
C293 C292 C283 123.0(5) . . ?
C294 C293 C292 119.2(5) . . ?
C293 C294 C295 119.5(6) . . ?
C296 C295 C294 118.3(6) . . ?
N291 C296 C295 123.4(5) . . ?
Cl1 C300 Cl1 105.9(6) 3_676 . ?
C300 Cl1 C300 74.1(6) 3_676 . ?
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
Nd1 O115 2.354(3) . ?
Nd1 O141 2.372(4) . ?
Nd1 O111 2.400(3) . ?
Nd1 O145 2.422(4) . ?
Nd1 N162 2.573(4) . ?
Nd1 N171 2.607(4) . ?
Nd1 N182 2.607(4) . ?
Nd1 N191 2.644(4) . ?
B1 N161 1.540(8) . ?
B1 N181 1.548(8) . ?
C101 C106 1.395(7) . ?
C101 C102 1.398(7) . ?
C101 C112 1.507(7) . ?
C102 C103 1.391(7) . ?
C103 C104 1.384(8) . ?
C104 C105 1.374(8) . ?
C105 C106 1.391(7) . ?
O111 C112 1.273(6) . ?
C112 C113 1.405(7) . ?
C113 C114 1.405(7) . ?
C114 O115 1.260(6) . ?
C114 C121 1.498(7) . ?
C121 C126 1.382(7) . ?
C121 C122 1.409(7) . ?
C122 C123 1.381(7) . ?
C123 C124 1.368(8) . ?
C124 C125 1.378(8) . ?
C125 C126 1.373(7) . ?
C131 C136 1.381(8) . ?
C131 C132 1.394(7) . ?
C131 C142 1.507(7) . ?
C132 C133 1.384(7) . ?
C133 C134 1.378(8) . ?
C134 C135 1.386(8) . ?
C135 C136 1.382(7) . ?
O141 C142 1.269(6) . ?
C142 C143 1.408(7) . ?
C143 C144 1.402(7) . ?
C144 O145 1.282(6) . ?
C144 C151 1.511(7) . ?
C151 C156 1.391(7) . ?
C151 C152 1.395(7) . ?
C152 C153 1.395(7) . ?
C153 C154 1.376(8) . ?
C154 C155 1.374(8) . ?
C155 C156 1.383(7) . ?
N161 C165 1.349(6) . ?
N161 N162 1.364(5) . ?
N162 C163 1.340(6) . ?
C163 C164 1.398(7) . ?
C163 C172 1.464(7) . ?
C164 C165 1.375(7) . ?
N171 C176 1.333(6) . ?
N171 C172 1.353(6) . ?
C172 C173 1.393(7) . ?
C173 C174 1.373(7) . ?
C174 C175 1.378(7) . ?
C175 C176 1.390(7) . ?
N181 C185 1.344(7) . ?
N181 N182 1.361(6) . ?
N182 C183 1.337(6) . ?
C183 C184 1.399(7) . ?
C183 C192 1.468(7) . ?
C184 C185 1.366(8) . ?
N191 C196 1.331(6) . ?
N191 C192 1.353(6) . ?
C192 C193 1.388(7) . ?
C193 C194 1.383(7) . ?
C194 C195 1.380(8) . ?
C195 C196 1.384(7) . ?
Nd2 O241 2.377(3) . ?
Nd2 O215 2.380(3) . ?
Nd2 O245 2.383(3) . ?
Nd2 O211 2.390(3) . ?
Nd2 N262 2.557(4) . ?
Nd2 N282 2.584(4) . ?
Nd2 N291 2.603(5) . ?
Nd2 N271 2.636(5) . ?
B2 N281 1.539(8) . ?
B2 N261 1.562(8) . ?
C201 C202 1.390(7) . ?
C201 C206 1.400(7) . ?
C201 C212 1.501(7) . ?
C202 C203 1.382(7) . ?
C203 C204 1.396(8) . ?
C204 C205 1.374(8) . ?
C205 C206 1.379(7) . ?
O211 C212 1.280(6) . ?
C212 C213 1.402(7) . ?
C213 C214 1.388(7) . ?
C214 O215 1.280(6) . ?
C214 C221 1.504(7) . ?
C221 C226 1.386(7) . ?
C221 C222 1.396(7) . ?
C222 C223 1.384(7) . ?
C223 C224 1.382(8) . ?
C224 C225 1.391(8) . ?
C225 C226 1.386(7) . ?
C231 C236 1.388(7) . ?
C231 C232 1.395(7) . ?
C231 C242 1.509(7) . ?
C232 C233 1.389(7) . ?
C233 C234 1.381(7) . ?
C234 C235 1.371(7) . ?
C235 C236 1.401(7) . ?
O241 C242 1.274(6) . ?
C242 C243 1.393(7) . ?
C243 C244 1.397(7) . ?
C244 O245 1.268(5) . ?
C244 C251 1.505(7) . ?
C251 C256 1.387(7) . ?
C251 C252 1.406(7) . ?
C252 C253 1.371(7) . ?
C253 C254 1.379(7) . ?
C254 C255 1.387(7) . ?
C255 C256 1.393(7) . ?
N261 C265 1.349(7) . ?
N261 N262 1.359(5) . ?
N262 C263 1.345(7) . ?
C263 C264 1.392(7) . ?
C263 C272 1.473(7) . ?
C264 C265 1.374(8) . ?
N271 C276 1.333(6) . ?
N271 C272 1.349(6) . ?
C272 C273 1.402(7) . ?
C273 C274 1.376(7) . ?
C274 C275 1.371(8) . ?
C275 C276 1.388(7) . ?
N281 C285 1.349(7) . ?
N281 N282 1.357(5) . ?
N282 C283 1.346(7) . ?
C283 C284 1.403(7) . ?
C283 C292 1.459(7) . ?
C284 C285 1.362(8) . ?
N291 C296 1.343(6) . ?
N291 C292 1.352(6) . ?
C292 C293 1.384(7) . ?
C293 C294 1.371(8) . ?
C294 C295 1.382(8) . ?
C295 C296 1.378(8) . ?
C300 Cl1 1.799(13) 3_676 ?
C300 Cl1 1.840(13) . ?
Cl1 C300 1.799(13) 3_676 ?
