#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/54/7025442.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_7025442
loop_
_publ_author_name
'Xu, Hai-Bing'
'Zhong, Ye-Teng'
'Zhang, Wei-Xiong'
'Chen, Zhong-Ning'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, structures and photophysical properties of heterotrinuclear
 Zn2Ln clusters (Ln = Nd, Eu, Tb, Er, Yb).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5676
_journal_page_last               5682
_journal_paper_doi               10.1039/c000783h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C50 H33.5 Cl F12 N4 Nd O10 Zn2'
_chemical_formula_weight         1388.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 125.0233(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.7227(18)
_cell_length_b                   18.4700(10)
_cell_length_c                   24.1252(13)
_cell_measurement_reflns_used    8877
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.334
_cell_measurement_theta_min      2.383
_cell_volume                     12670.5(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12444
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1190P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                8827
_reflns_number_total             12444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000783h.txt
_cod_data_source_block           nd
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        12670.4(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C50 H33.50 Cl F12 N4 Nd O10 Zn2'
_cod_database_code               7025442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.141683(8) 0.683226(15) 0.588419(13) 0.05893(13) Uani 1 1 d . . .
Zn1 Zn 0.166444(19) 0.58367(3) 0.49632(3) 0.06472(18) Uani 1 1 d . . .
Zn2 Zn 0.057869(18) 0.62783(3) 0.42977(3) 0.05812(17) Uani 1 1 d . . .
N1 N 0.21859(18) 0.5062(3) 0.5477(3) 0.0863(14) Uani 1 1 d . . .
N2 N 0.19533(14) 0.6465(2) 0.4559(2) 0.0664(11) Uani 1 1 d . . .
N3 N 0.02175(12) 0.5371(2) 0.43014(18) 0.0557(9) Uani 1 1 d . . .
N4 N 0.00314(15) 0.6976(2) 0.3670(2) 0.0691(11) Uani 1 1 d . . .
O1 O 0.20596(10) 0.62557(19) 0.59784(17) 0.0678(9) Uani 1 1 d . . .
O2 O 0.12961(11) 0.68364(16) 0.47569(17) 0.0600(8) Uani 1 1 d . . .
O3 O 0.11253(10) 0.57120(17) 0.51944(16) 0.0593(8) Uani 1 1 d . . .
O4 O 0.06013(11) 0.69668(18) 0.50218(16) 0.0589(8) Uani 1 1 d . . .
O5 O 0.06158(13) 0.5898(2) 0.35357(17) 0.0776(10) Uani 1 1 d . C .
O6 O 0.12666(14) 0.5224(2) 0.4122(2) 0.0823(11) Uani 1 1 d . C .
O7 O 0.13603(15) 0.8130(2) 0.5691(2) 0.0822(12) Uani 1 1 d . . .
O8 O 0.20749(13) 0.7461(2) 0.6860(2) 0.0927(13) Uani 1 1 d . . .
O9 O 0.11148(14) 0.7212(2) 0.6539(2) 0.0825(10) Uani 1 1 d . B .
O10 O 0.16601(13) 0.5982(2) 0.6813(2) 0.0815(11) Uani 1 1 d . B .
C101 C 0.1301(3) 0.9368(4) 0.5710(4) 0.136(3) Uani 1 1 d D . .
F1 F 0.1575(4) 0.9939(5) 0.5955(6) 0.162(3) Uani 0.543(6) 1 d PD A 1
F2 F 0.1036(5) 0.9352(6) 0.5040(5) 0.162(3) Uani 0.543(6) 1 d PD A 1
F3 F 0.0983(4) 0.9530(5) 0.5856(5) 0.162(3) Uani 0.543(6) 1 d PD A 1
F1B F 0.1356(5) 0.9953(6) 0.6052(7) 0.162(3) Uani 0.457(6) 1 d PD A 2
F2B F 0.1530(4) 0.9566(6) 0.5412(6) 0.162(3) Uani 0.457(6) 1 d PD A 2
F3B F 0.0851(4) 0.9335(8) 0.5181(7) 0.162(3) Uani 0.457(6) 1 d PD A 2
C15A C 0.2562(4) 0.8175(7) 0.7802(5) 0.163(3) Uani 0.573(8) 1 d PDU A 1
F4 F 0.2686(5) 0.8863(6) 0.7964(6) 0.159(2) Uani 0.573(8) 1 d PDU A 1
F5 F 0.2943(3) 0.7793(7) 0.7974(5) 0.159(2) Uani 0.573(8) 1 d PDU A 1
F6 F 0.2440(4) 0.7922(7) 0.8201(4) 0.159(2) Uani 0.573(8) 1 d PDU A 1
C15B C 0.2611(4) 0.8158(10) 0.7766(6) 0.163(3) Uani 0.427(8) 1 d PD A 2
F4B F 0.2676(7) 0.8735(9) 0.8143(8) 0.159(2) Uani 0.427(8) 1 d PD A 2
F5B F 0.2967(5) 0.8141(9) 0.7698(7) 0.159(2) Uani 0.427(8) 1 d PD A 2
F6B F 0.2701(6) 0.7609(8) 0.8190(6) 0.159(2) Uani 0.427(8) 1 d PD A 2
C16A C 0.1019(5) 0.7593(8) 0.7369(7) 0.163(3) Uani 0.491(9) 1 d PD B 1
F7 F 0.0904(6) 0.8262(8) 0.7106(7) 0.162(2) Uani 0.491(9) 1 d PD B 1
F8 F 0.0632(5) 0.7310(8) 0.7274(9) 0.162(2) Uani 0.491(9) 1 d PD B 1
F9 F 0.1319(5) 0.7716(8) 0.8035(6) 0.162(2) Uani 0.491(9) 1 d PD B 1
C16B C 0.0991(5) 0.7618(7) 0.7305(7) 0.163(3) Uani 0.509(9) 1 d PDU B 2
F7B F 0.1155(5) 0.8280(7) 0.7313(8) 0.162(2) Uani 0.509(9) 1 d PDU B 2
F8B F 0.0526(4) 0.7649(8) 0.6875(7) 0.162(2) Uani 0.509(9) 1 d PDU B 2
F9B F 0.1069(5) 0.7524(7) 0.7908(7) 0.162(2) Uani 0.509(9) 1 d PDU B 2
C11A C 0.2009(6) 0.5429(9) 0.7841(10) 0.179(4) Uani 0.284(7) 1 d PD B 1
F10 F 0.2100(9) 0.4837(11) 0.7607(10) 0.169(2) Uani 0.284(7) 1 d PD B 1
F11 F 0.2429(7) 0.5756(11) 0.8253(10) 0.169(2) Uani 0.284(7) 1 d PD B 1
F12 F 0.1888(8) 0.5163(13) 0.8236(13) 0.169(2) Uani 0.284(7) 1 d PD B 1
C11B C 0.1965(4) 0.5405(6) 0.7834(5) 0.179(4) Uani 0.716(7) 1 d PDU B 2
F10B F 0.1714(3) 0.4800(5) 0.7594(4) 0.169(2) Uani 0.716(7) 1 d PDU B 2
F11B F 0.2374(3) 0.5273(6) 0.7907(5) 0.169(2) Uani 0.716(7) 1 d PDU B 2
F12B F 0.2069(3) 0.5507(5) 0.8453(4) 0.169(2) Uani 0.716(7) 1 d PDU B 2
C1 C 0.2232(3) 0.4480(5) 0.5191(5) 0.130(3) Uani 1 1 d . . .
H1A H 0.2000 0.4352 0.4743 0.156 Uiso 1 1 d R . .
C2 C 0.2653(4) 0.4050(6) 0.5596(7) 0.170(5) Uani 1 1 d . . .
H2A H 0.2689 0.3629 0.5414 0.203 Uiso 1 1 d R . .
C3 C 0.2975(4) 0.4224(7) 0.6220(6) 0.159(4) Uani 1 1 d . . .
H3A H 0.3256 0.3963 0.6467 0.191 Uiso 1 1 d R . .
C4 C 0.2938(3) 0.4825(5) 0.6535(4) 0.108(2) Uani 1 1 d . . .
C5 C 0.3260(3) 0.5032(6) 0.7227(5) 0.126(3) Uani 1 1 d . . .
H5A H 0.3535 0.4765 0.7499 0.151 Uiso 1 1 d R . .
C6 C 0.3173(2) 0.5600(5) 0.7456(4) 0.102(2) Uani 1 1 d . . .
H6A H 0.3392 0.5724 0.7910 0.123 Uiso 1 1 d R . .
C7 C 0.27720(19) 0.6029(4) 0.7064(3) 0.0878(19) Uani 1 1 d . . .
H7A H 0.2725 0.6424 0.7262 0.105 Uiso 1 1 d R . .
C8 C 0.24382(17) 0.5860(3) 0.6392(3) 0.0742(16) Uani 1 1 d . . .
C9 C 0.2519(2) 0.5236(4) 0.6125(4) 0.0849(17) Uani 1 1 d . . .
C10 C 0.2285(2) 0.6268(3) 0.4467(3) 0.0807(16) Uani 1 1 d . . .
H10A H 0.2419 0.5807 0.4607 0.097 Uiso 1 1 d R . .
C11 C 0.2432(3) 0.6732(4) 0.4169(4) 0.097(2) Uani 1 1 d . . .
H11A H 0.2660 0.6578 0.4107 0.116 Uiso 1 1 d R . .
C12 C 0.2249(2) 0.7389(4) 0.3973(3) 0.0870(18) Uani 1 1 d . . .
H12A H 0.2350 0.7698 0.3773 0.104 Uiso 1 1 d R . .
C13 C 0.18985(19) 0.7630(3) 0.4055(3) 0.0708(14) Uani 1 1 d . . .
C14 C 0.1674(2) 0.8315(4) 0.3844(3) 0.0839(18) Uani 1 1 d . . .
H14A H 0.1762 0.8650 0.3646 0.101 Uiso 1 1 d R . .
C15 C 0.1343(2) 0.8493(3) 0.3954(3) 0.0830(17) Uani 1 1 d . . .
H15A H 0.1201 0.8948 0.3815 0.100 Uiso 1 1 d R . .
C16 C 0.1201(2) 0.7995(3) 0.4264(3) 0.0728(14) Uani 1 1 d . . .
H16A H 0.0972 0.8129 0.4332 0.087 Uiso 1 1 d R . .
C17 C 0.14070(16) 0.7328(3) 0.4463(2) 0.0597(12) Uani 1 1 d . . .
C18 C 0.17603(16) 0.7136(3) 0.4357(2) 0.0598(12) Uani 1 1 d . . .
C19 C -0.02310(17) 0.5217(3) 0.3860(2) 0.0667(13) Uani 1 1 d . . .
H19A H -0.0425 0.5564 0.3536 0.080 Uiso 1 1 d R . .
C20 C -0.04327(19) 0.4560(3) 0.3868(3) 0.0794(16) Uani 1 1 d . . .
H20A H -0.0751 0.4473 0.3552 0.095 Uiso 1 1 d R . .
C21 C -0.01566(19) 0.4053(3) 0.4333(3) 0.0733(15) Uani 1 1 d . . .
H21A H -0.0286 0.3608 0.4330 0.088 Uiso 1 1 d R . .
C22 C 0.03271(18) 0.4194(3) 0.4821(3) 0.0670(13) Uani 1 1 d . . .
C23 C 0.0638(2) 0.3712(3) 0.5350(3) 0.0805(16) Uani 1 1 d . . .
H23A H 0.0531 0.3259 0.5381 0.097 Uiso 1 1 d R . .
C24 C 0.1095(2) 0.3912(3) 0.5789(3) 0.0822(17) Uani 1 1 d . . .
H24A H 0.1298 0.3583 0.6129 0.099 Uiso 1 1 d R . .
C25 C 0.12637(18) 0.4569(3) 0.5750(3) 0.0785(16) Uani 1 1 d . . .
H25A H 0.1579 0.4680 0.6071 0.094 Uiso 1 1 d R . .
C26 C 0.09793(15) 0.5056(3) 0.5253(2) 0.0572(11) Uani 1 1 d . . .
C27 C 0.05026(15) 0.4875(3) 0.4786(2) 0.0551(11) Uani 1 1 d . . .
C28 C -0.0248(2) 0.6960(4) 0.3003(3) 0.095(2) Uani 1 1 d . . .
H28A H -0.0199 0.6611 0.2768 0.114 Uiso 1 1 d R . .
C29 C -0.0635(3) 0.7426(5) 0.2632(4) 0.127(3) Uani 1 1 d . . .
H29A H -0.0836 0.7394 0.2160 0.153 Uiso 1 1 d R . .
C30 C -0.0718(3) 0.7921(5) 0.2962(4) 0.139(3) Uani 1 1 d . . .
H30A H -0.0965 0.8249 0.2720 0.166 Uiso 1 1 d R . .
C31 C -0.0428(3) 0.7965(5) 0.3671(4) 0.113(2) Uani 1 1 d . . .
C32 C -0.0481(3) 0.8478(5) 0.4052(4) 0.136(3) Uani 1 1 d . . .
H32A H -0.0728 0.8811 0.3842 0.163 Uiso 1 1 d R . .
C33 C -0.0182(3) 0.8461(5) 0.4734(5) 0.129(3) Uani 1 1 d . . .
H33A H -0.0214 0.8806 0.4989 0.154 Uiso 1 1 d R . .
C34 C 0.0195(2) 0.7959(4) 0.5087(3) 0.0857(17) Uani 1 1 d . . .
H34A H 0.0396 0.7961 0.5560 0.103 Uiso 1 1 d R . .
C35 C 0.02624(17) 0.7467(3) 0.4730(3) 0.0652(13) Uani 1 1 d . . .
C36 C -0.00451(19) 0.7473(3) 0.4019(3) 0.0704(14) Uani 1 1 d . . .
C51 C 0.0884(2) 0.5403(4) 0.3577(3) 0.0802(15) Uani 1 1 d DU . .
C52A C 0.0798(11) 0.515(2) 0.2923(8) 0.115(5) Uani 0.51(4) 1 d PDU C 1
H52A H 0.0854 0.5540 0.2716 0.173 Uiso 0.51(4) 1 calc PR C 1
H52B H 0.0478 0.4988 0.2623 0.173 Uiso 0.51(4) 1 calc PR C 1
H52C H 0.1007 0.4755 0.3012 0.173 Uiso 0.51(4) 1 calc PR C 1
C52B C 0.0697(10) 0.4878(17) 0.2993(12) 0.115(5) Uani 0.49(4) 1 d PDU C 2
H52D H 0.0623 0.4425 0.3107 0.173 Uiso 0.49(4) 1 calc PR C 2
H52E H 0.0931 0.4801 0.2906 0.173 Uiso 0.49(4) 1 calc PR C 2
H52F H 0.0418 0.5074 0.2596 0.173 Uiso 0.49(4) 1 calc PR C 2
C102 C 0.1532(2) 0.8680(3) 0.6053(3) 0.0877(17) Uani 1 1 d D A .
C103 C 0.1904(2) 0.8713(4) 0.6717(4) 0.096(2) Uani 1 1 d . . .
H10B H 0.1994 0.9162 0.6937 0.115 Uiso 1 1 d R A .
C104 C 0.2160(2) 0.8098(4) 0.7067(3) 0.091(2) Uani 1 1 d D A .
C107 C 0.1228(2) 0.7094(4) 0.7125(3) 0.0872(18) Uani 1 1 d D . .
C108 C 0.1515(3) 0.6534(5) 0.7552(3) 0.0948(19) Uani 1 1 d . B .
H10C H 0.1585 0.6513 0.7989 0.114 Uiso 1 1 d R . .
C109 C 0.1704(2) 0.6028(4) 0.7364(3) 0.0839(17) Uani 1 1 d D . .
C1A C -0.0170(17) 0.0149(12) 0.3632(19) 0.48(2) Uiso 0.50 1 d PD . .
H1AA H 0.0023 0.0149 0.4118 0.719 Uiso 0.50 1 calc PR . .
H1AB H -0.0365 -0.0275 0.3469 0.719 Uiso 0.50 1 calc PR . .
H1AC H -0.0365 0.0573 0.3469 0.719 Uiso 0.50 1 calc PR . .
C2A C 0.0135(11) 0.0149(12) 0.3382(9) 0.48(2) Uiso 0.50 1 d PD . .
H2AA H 0.0335 -0.0276 0.3553 0.576 Uiso 0.50 1 calc PR . .
H2AB H 0.0335 0.0574 0.3552 0.576 Uiso 0.50 1 calc PR . .
C3A C -0.0153(6) 0.0149(12) 0.2626(9) 0.48(2) Uiso 0.50 1 d PD . .
H3AA H -0.0354 0.0574 0.2455 0.576 Uiso 0.50 1 calc PR . .
H3AB H -0.0353 -0.0276 0.2456 0.576 Uiso 0.50 1 calc PR . .
C4A C 0.1401(12) 0.273(4) 0.460(5) 0.717(18) Uiso 0.50 1 d PD . .
H4AA H 0.1569 0.2654 0.4390 0.860 Uiso 0.50 1 calc PR . .
H4AB H 0.1590 0.3036 0.4989 0.860 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.0859(15) 0.3137(16) 0.402(2) 0.717(18) Uiso 0.50 1 d PD . .
Cl2 Cl 0.1308(13) 0.1897(19) 0.4844(18) 0.717(18) Uiso 0.50 1 d PD . .
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'
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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
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 Nd1 O4 135.76(12) . .
O1 Nd1 O7 115.53(14) . .
O4 Nd1 O7 78.71(13) . .
O1 Nd1 O8 79.12(14) . .
O4 Nd1 O8 141.42(13) . .
O7 Nd1 O8 69.07(14) . .
O1 Nd1 O9 142.93(13) . .
O4 Nd1 O9 78.38(12) . .
O7 Nd1 O9 79.84(15) . .
O8 Nd1 O9 75.61(15) . .
O1 Nd1 O10 79.19(12) . .
O4 Nd1 O10 118.62(12) . .
O7 Nd1 O10 138.97(14) . .
O8 Nd1 O10 77.43(14) . .
O9 Nd1 O10 69.20(14) . .
O1 Nd1 O3 71.80(11) . .
O4 Nd1 O3 71.16(11) . .
O7 Nd1 O3 137.60(12) . .
O8 Nd1 O3 147.32(13) . .
O9 Nd1 O3 120.77(12) . .
O10 Nd1 O3 82.68(12) . .
O1 Nd1 O2 70.48(11) . .
O4 Nd1 O2 71.09(11) . .
O7 Nd1 O2 81.01(12) . .
O8 Nd1 O2 121.85(13) . .
O9 Nd1 O2 146.52(12) . .
O10 Nd1 O2 138.49(13) . .
O3 Nd1 O2 61.56(10) . .
O1 Nd1 Zn1 39.62(8) . .
O4 Nd1 Zn1 96.14(8) . .
O7 Nd1 Zn1 115.93(11) . .
O8 Nd1 Zn1 116.51(12) . .
O9 Nd1 Zn1 162.27(10) . .
O10 Nd1 Zn1 99.72(10) . .
O3 Nd1 Zn1 42.16(7) . .
O2 Nd1 Zn1 39.52(7) . .
O1 Nd1 Zn2 97.16(8) . .
O4 Nd1 Zn2 38.72(8) . .
O7 Nd1 Zn2 99.18(10) . .
O8 Nd1 Zn2 163.89(11) . .
O9 Nd1 Zn2 114.15(9) . .
O10 Nd1 Zn2 117.53(10) . .
O3 Nd1 Zn2 39.73(7) . .
O2 Nd1 Zn2 43.16(7) . .
Zn1 Nd1 Zn2 57.612(15) . .
O6 Zn1 N1 94.2(2) . .
O6 Zn1 N2 94.38(17) . .
N1 Zn1 N2 99.94(19) . .
O6 Zn1 O2 106.08(15) . .
N1 Zn1 O2 159.74(19) . .
N2 Zn1 O2 78.24(15) . .
O6 Zn1 O1 165.09(15) . .
N1 Zn1 O1 78.48(19) . .
N2 Zn1 O1 99.62(15) . .
O2 Zn1 O1 81.93(13) . .
O6 Zn1 O3 90.28(14) . .
N1 Zn1 O3 110.32(17) . .
N2 Zn1 O3 148.96(15) . .
O2 Zn1 O3 70.99(11) . .
O1 Zn1 O3 80.35(12) . .
O6 Zn1 Nd1 133.17(12) . .
N1 Zn1 Nd1 116.84(17) . .
N2 Zn1 Nd1 112.11(13) . .
O2 Zn1 Nd1 48.21(9) . .
O1 Zn1 Nd1 44.50(9) . .
O3 Zn1 Nd1 47.64(8) . .
O5 Zn2 N4 93.55(17) . .
O5 Zn2 N3 94.35(15) . .
N4 Zn2 N3 101.59(17) . .
O5 Zn2 O4 162.76(15) . .
N4 Zn2 O4 79.24(16) . .
N3 Zn2 O4 102.40(14) . .
O5 Zn2 O3 105.20(15) . .
N4 Zn2 O3 161.24(16) . .
N3 Zn2 O3 78.02(13) . .
O4 Zn2 O3 82.52(12) . .
O5 Zn2 O2 88.71(14) . .
N4 Zn2 O2 111.03(15) . .
N3 Zn2 O2 146.99(13) . .
O4 Zn2 O2 79.50(12) . .
O3 Zn2 O2 69.49(11) . .
O5 Zn2 Nd1 131.86(11) . .
N4 Zn2 Nd1 118.31(13) . .
N3 Zn2 Nd1 111.49(10) . .
O4 Zn2 Nd1 44.37(8) . .
O3 Zn2 Nd1 47.19(8) . .
O2 Zn2 Nd1 47.88(8) . .
C1 N1 C9 121.0(6) . .
C1 N1 Zn1 124.8(5) . .
C9 N1 Zn1 113.7(4) . .
C10 N2 C18 118.7(5) . .
C10 N2 Zn1 127.6(4) . .
C18 N2 Zn1 113.6(3) . .
C19 N3 C27 119.2(4) . .
C19 N3 Zn2 127.0(3) . .
C27 N3 Zn2 113.6(3) . .
C28 N4 C36 119.9(5) . .
C28 N4 Zn2 127.1(4) . .
C36 N4 Zn2 112.9(3) . .
C8 O1 Zn1 111.6(4) . .
C8 O1 Nd1 142.7(3) . .
Zn1 O1 Nd1 95.88(11) . .
C17 O2 Zn1 113.2(3) . .
C17 O2 Zn2 127.5(3) . .
Zn1 O2 Zn2 93.59(11) . .
C17 O2 Nd1 131.2(3) . .
Zn1 O2 Nd1 92.27(11) . .
Zn2 O2 Nd1 88.95(11) . .
C26 O3 Zn2 111.9(2) . .
C26 O3 Zn1 122.2(3) . .
Zn2 O3 Zn1 94.59(12) . .
C26 O3 Nd1 135.3(3) . .
Zn2 O3 Nd1 93.08(11) . .
Zn1 O3 Nd1 90.21(10) . .
C35 O4 Zn2 112.0(3) . .
C35 O4 Nd1 141.3(3) . .
Zn2 O4 Nd1 96.92(13) . .
C51 O5 Zn2 126.9(4) . .
C51 O6 Zn1 127.1(4) . .
C102 O7 Nd1 135.8(4) . .
C104 O8 Nd1 135.4(4) . .
C107 O9 Nd1 135.0(4) . .
C109 O10 Nd1 134.0(4) . .
F1B C101 F1 40.8(8) . .
F1B C101 F2 122.5(10) . .
F1 C101 F2 112.5(9) . .
F1B C101 F3B 108.0(9) . .
F1 C101 F3B 127.9(10) . .
F2 C101 F3B 38.8(8) . .
F1B C101 F3 60.3(8) . .
F1 C101 F3 101.0(8) . .
F2 C101 F3 102.8(9) . .
F3B C101 F3 65.4(8) . .
F1B C101 F2B 100.8(9) . .
F1 C101 F2B 62.6(7) . .
F2 C101 F2B 65.0(8) . .
F3B C101 F2B 102.7(10) . .
F3 C101 F2B 149.1(8) . .
F1B C101 C102 121.5(9) . .
F1 C101 C102 114.7(8) . .
F2 C101 C102 116.0(8) . .
F3B C101 C102 117.3(9) . .
F3 C101 C102 107.7(7) . .
F2B C101 C102 103.1(8) . .
F4 C15A F5 108.6(10) . .
F4 C15A F6 107.7(11) . .
F5 C15A F6 104.9(10) . .
F4 C15A C104 111.3(10) . .
F5 C15A C104 113.6(9) . .
F6 C15A C104 110.5(9) . .
F4B C15B F5B 107.2(12) . .
F4B C15B F6B 102.2(11) . .
F5B C15B F6B 104.3(12) . .
F4B C15B C104 118.9(13) . .
F5B C15B C104 107.5(11) . .
F6B C15B C104 115.7(12) . .
F8 C16A F9 106.7(11) . .
F8 C16A F7 106.5(11) . .
F9 C16A F7 103.1(11) . .
F8 C16A C107 111.1(10) . .
F9 C16A C107 111.0(11) . .
F7 C16A C107 117.6(12) . .
F8B C16B F9B 104.7(10) . .
F8B C16B F7B 106.7(11) . .
F9B C16B F7B 106.5(11) . .
F8B C16B C107 115.3(11) . .
F9B C16B C107 115.8(11) . .
F7B C16B C107 107.3(11) . .
F12 C11A F11 106.8(14) . .
F12 C11A F10 104.2(12) . .
F11 C11A F10 105.0(13) . .
F12 C11A C109 116.2(16) . .
F11 C11A C109 103.0(14) . .
F10 C11A C109 120.5(16) . .
F10B C11B F12B 107.3(9) . .
F10B C11B F11B 106.5(10) . .
F12B C11B F11B 106.9(9) . .
F10B C11B C109 110.8(8) . .
F12B C11B C109 113.3(9) . .
F11B C11B C109 111.8(8) . .
N1 C1 C2 117.9(9) . .
N1 C1 H1A 121.3 . .
C2 C1 H1A 120.8 . .
C3 C2 C1 120.9(10) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.6 . .
C2 C3 C4 122.7(9) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 117.0 . .
C3 C4 C9 115.2(8) . .
C3 C4 C5 126.5(8) . .
C9 C4 C5 118.2(8) . .
C6 C5 C4 119.7(7) . .
C6 C5 H5A 121.5 . .
C4 C5 H5A 118.7 . .
C5 C6 C7 123.7(8) . .
C5 C6 H6A 117.6 . .
C7 C6 H6A 118.7 . .
C8 C7 C6 120.3(8) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 119.6 . .
O1 C8 C7 124.1(6) . .
O1 C8 C9 118.3(5) . .
C7 C8 C9 117.6(6) . .
N1 C9 C4 122.3(7) . .
N1 C9 C8 117.3(5) . .
C4 C9 C8 120.4(7) . .
N2 C10 C11 121.5(6) . .
N2 C10 H10A 118.8 . .
C11 C10 H10A 119.6 . .
C12 C11 C10 120.4(6) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 119.5 . .
C11 C12 C13 120.9(6) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.3 . .
C18 C13 C12 116.4(6) . .
C18 C13 C14 118.8(5) . .
C12 C13 C14 124.8(5) . .
C15 C14 C13 119.9(5) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 121.8(6) . .
C14 C15 H15A 118.8 . .
C16 C15 H15A 119.4 . .
C17 C16 C15 119.5(6) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.2 . .
O2 C17 C16 123.1(5) . .
O2 C17 C18 117.6(4) . .
C16 C17 C18 119.3(5) . .
N2 C18 C13 122.0(5) . .
N2 C18 C17 117.2(4) . .
C13 C18 C17 120.8(5) . .
N3 C19 C20 122.8(5) . .
N3 C19 H19A 118.6 . .
C20 C19 H19A 118.5 . .
C21 C20 C19 119.2(5) . .
C21 C20 H20A 120.3 . .
C19 C20 H20A 120.5 . .
C20 C21 C22 120.1(5) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 120.2 . .
C21 C22 C23 124.2(5) . .
C21 C22 C27 117.2(5) . .
C23 C22 C27 118.6(4) . .
C24 C23 C22 118.5(5) . .
C24 C23 H23A 121.4 . .
C22 C23 H23A 120.1 . .
C23 C24 C25 122.6(5) . .
C23 C24 H24A 117.4 . .
C25 C24 H24A 119.9 . .
C26 C25 C24 121.4(5) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 118.7 . .
O3 C26 C25 123.8(4) . .
O3 C26 C27 117.9(4) . .
C25 C26 C27 118.2(4) . .
N3 C27 C26 117.9(4) . .
N3 C27 C22 121.4(4) . .
C26 C27 C22 120.7(4) . .
N4 C28 C29 121.9(7) . .
N4 C28 H28A 119.6 . .
C29 C28 H28A 118.3 . .
C30 C29 C28 119.3(7) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.7 . .
C29 C30 C31 120.9(7) . .
C29 C30 H30A 120.1 . .
C31 C30 H30A 119.0 . .
C32 C31 C30 124.5(7) . .
C32 C31 C36 118.3(7) . .
C30 C31 C36 117.1(7) . .
C33 C32 C31 118.9(7) . .
C33 C32 H32A 120.1 . .
C31 C32 H32A 120.9 . .
C32 C33 C34 123.0(7) . .
C32 C33 H33A 119.1 . .
C34 C33 H33A 117.8 . .
C35 C34 C33 119.3(6) . .
C35 C34 H34A 119.8 . .
C33 C34 H34A 120.9 . .
O4 C35 C34 123.2(5) . .
O4 C35 C36 118.1(5) . .
C34 C35 C36 118.7(5) . .
N4 C36 C35 117.7(5) . .
N4 C36 C31 120.7(6) . .
C35 C36 C31 121.6(6) . .
O6 C51 O5 123.8(5) . .
O6 C51 C52A 117.8(11) . .
O5 C51 C52A 116.7(12) . .
O6 C51 C52B 115.7(12) . .
O5 C51 C52B 119.1(11) . .
C52A C51 C52B 26.3(12) . .
C51 C52A H52A 109.5 . .
C51 C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C51 C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C51 C52B H52D 109.5 . .
C51 C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
C51 C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
O7 C102 C103 127.4(6) . .
O7 C102 C101 114.9(6) . .
C103 C102 C101 117.6(6) . .
C102 C103 C104 121.4(6) . .
C102 C103 H10B 119.2 . .
C104 C103 H10B 119.3 . .
O8 C104 C103 127.4(6) . .
O8 C104 C15A 114.0(8) . .
C103 C104 C15A 118.3(7) . .
O8 C104 C15B 111.9(9) . .
C103 C104 C15B 120.6(9) . .
C15A C104 C15B 8.8(9) . .
O9 C107 C108 126.4(6) . .
O9 C107 C16B 110.4(8) . .
C108 C107 C16B 123.2(8) . .
O9 C107 C16A 115.5(8) . .
C108 C107 C16A 118.1(8) . .
C16B C107 C16A 5.2(9) . .
C109 C108 C107 122.7(6) . .
C109 C108 H10C 118.9 . .
C107 C108 H10C 118.4 . .
O10 C109 C108 127.8(6) . .
O10 C109 C11B 113.8(7) . .
C108 C109 C11B 118.2(7) . .
O10 C109 C11A 111.4(10) . .
C108 C109 C11A 120.9(11) . .
C11B C109 C11A 5.8(10) . .
C2A C1A H1AA 109.5 . .
C2A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C2A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C1A C2A C3A 111.1(16) . .
C1A C2A H2AA 109.4 . .
C3A C2A H2AA 109.4 . .
C1A C2A H2AB 109.4 . .
C3A C2A H2AB 109.4 . .
H2AA C2A H2AB 108.0 . .
C2A C3A C3A 111.2(16) . 2
C2A C3A H3AA 109.4 . .
C3A C3A H3AA 109.4 2 .
C2A C3A H3AB 109.4 . .
C3A C3A H3AB 109.4 2 .
H3AA C3A H3AB 108.0 . .
Cl2 C4A Cl1 109.2(13) . .
Cl2 C4A H4AA 109.8 . .
Cl1 C4A H4AA 109.8 . .
Cl2 C4A H4AB 109.9 . .
Cl1 C4A H4AB 109.9 . .
H4AA C4A H4AB 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.363(3) .
Nd1 O4 2.376(3) .
Nd1 O7 2.429(4) .
Nd1 O8 2.436(4) .
Nd1 O9 2.448(4) .
Nd1 O10 2.455(4) .
Nd1 O3 2.478(3) .
Nd1 O2 2.503(3) .
Nd1 Zn1 3.3540(7) .
Nd1 Zn2 3.3735(6) .
Zn1 O6 2.022(4) .
Zn1 N1 2.071(5) .
Zn1 N2 2.104(4) .
Zn1 O2 2.136(3) .
Zn1 O1 2.150(4) .
Zn1 O3 2.251(3) .
Zn2 O5 2.040(4) .
Zn2 N4 2.065(4) .
Zn2 N3 2.096(4) .
Zn2 O4 2.125(3) .
Zn2 O3 2.159(3) .
Zn2 O2 2.308(3) .
N1 C1 1.336(9) .
N1 C9 1.346(8) .
N2 C10 1.343(7) .
N2 C18 1.359(7) .
N3 C19 1.318(6) .
N3 C27 1.363(6) .
N4 C28 1.318(7) .
N4 C36 1.371(7) .
O1 C8 1.324(6) .
O2 C17 1.337(5) .
O3 C26 1.352(5) .
O4 C35 1.335(6) .
O5 C51 1.266(7) .
O6 C51 1.265(7) .
O7 C102 1.246(7) .
O8 C104 1.246(7) .
O9 C107 1.249(7) .
O10 C109 1.252(7) .
C101 F1B 1.306(9) .
C101 F1 1.314(8) .
C101 F2 1.325(8) .
C101 F3B 1.336(9) .
C101 F3 1.369(8) .
C101 F2B 1.395(9) .
C101 C102 1.475(7) .
C15A F4 1.327(9) .
C15A F5 1.337(9) .
C15A F6 1.340(9) .
C15A C104 1.508(9) .
C15B F4B 1.333(9) .
C15B F5B 1.339(9) .
C15B F6B 1.344(9) .
C15B C104 1.509(9) .
C16A F8 1.331(9) .
C16A F9 1.340(9) .
C16A F7 1.340(9) .
C16A C107 1.489(9) .
C16B F8B 1.329(9) .
C16B F9B 1.329(9) .
C16B F7B 1.343(9) .
C16B C107 1.487(9) .
C11A F12 1.338(10) .
C11A F11 1.348(10) .
C11A F10 1.349(10) .
C11A C109 1.507(9) .
C11B F10B 1.327(9) .
C11B F12B 1.332(8) .
C11B F11B 1.348(9) .
C11B C109 1.501(9) .
C1 C2 1.442(12) .
C1 H1A 0.9345 .
C2 C3 1.299(14) .
C2 H2A 0.9367 .
C3 C4 1.393(13) .
C3 H3A 0.9316 .
C4 C9 1.421(9) .
C4 C5 1.428(12) .
C5 C6 1.300(12) .
C5 H5A 0.9317 .
C6 C7 1.395(9) .
C6 H6A 0.9351 .
C7 C8 1.383(8) .
C7 H7A 0.9365 .
C8 C9 1.425(9) .
C10 C11 1.389(9) .
C10 H10A 0.9353 .
C11 C12 1.325(9) .
C11 H11A 0.9316 .
C12 C13 1.413(9) .
C12 H12A 0.9359 .
C13 C18 1.412(7) .
C13 C14 1.419(9) .
C14 C15 1.358(9) .
C14 H14A 0.9351 .
C15 C16 1.440(8) .
C15 H15A 0.9351 .
C16 C17 1.366(7) .
C16 H16A 0.9314 .
C17 C18 1.434(7) .
C19 C20 1.406(7) .
C19 H19A 0.9348 .
C20 C21 1.350(8) .
C20 H20A 0.9297 .
C21 C22 1.416(7) .
C21 H21A 0.9350 .
C22 C23 1.416(7) .
C22 C27 1.421(7) .
C23 C24 1.360(8) .
C23 H23A 0.9357 .
C24 C25 1.374(8) .
C24 H24A 0.9349 .
C25 C26 1.364(7) .
C25 H25A 0.9302 .
C26 C27 1.407(6) .
C28 C29 1.404(9) .
C28 H28A 0.9365 .
C29 C30 1.347(11) .
C29 H29A 0.9356 .
C30 C31 1.403(11) .
C30 H30A 0.9323 .
C31 C32 1.402(11) .
C31 C36 1.422(8) .
C32 C33 1.351(11) .
C32 H32A 0.9325 .
C33 C34 1.421(9) .
C33 H33A 0.9366 .
C34 C35 1.361(8) .
C34 H34A 0.9358 .
C35 C36 1.406(7) .
C51 C52A 1.503(9) .
C51 C52B 1.516(9) .
C52A H52A 0.9600 .
C52A H52B 0.9600 .
C52A H52C 0.9600 .
C52B H52D 0.9600 .
C52B H52E 0.9600 .
C52B H52F 0.9600 .
C102 C103 1.365(9) .
C103 C104 1.390(9) .
C103 H10B 0.9364 .
C107 C108 1.394(10) .
C108 C109 1.360(10) .
C108 H10C 0.9369 .
C1A C2A 1.489(10) .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C2A C3A 1.495(10) .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C3A C3A 1.496(10) 2
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C4A Cl2 1.739(10) .
C4A Cl1 1.747(10) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
