#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:09:28 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181658 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038389.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_7038389
loop_
_publ_author_name
'Puentes, Roberto'
'Torres, Julia'
'Kremer, Carlos'
'Cano, Joan'
'Lloret, Francesc'
'Capucci, Davide'
'Bacchi, Alessia'
_publ_section_title
;
 Mononuclear and polynuclear complexes ligated by an iminodiacetic acid
 derivative: synthesis, structure, solution studies and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5356
_journal_page_last               5373
_journal_paper_doi               10.1039/c5dt05060j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C33 H39 N3 Nd2 O15'
_chemical_formula_sum            'C33 H39 N3 Nd2 O15'
_chemical_formula_weight         1006.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4413(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9634(9)
_cell_length_b                   12.2088(6)
_cell_length_c                   18.6928(9)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.720
_cell_measurement_theta_min      2.421
_cell_volume                     3829.4(3)
_computing_data_collection       'Brueker software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63175
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.290
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1308 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7062.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         12810
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+1.0163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10961
_reflns_number_total             12810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt05060j2.cif
_cod_data_source_block           ndbida1_0m
_cod_depositor_comments
'Adding full bibliography for 7038389--7038395.cif.'
_cod_database_code               7038389
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.029) H2B(0.029) H3A(0.028) H3B(0.028) H5A(0.033) H5B(0.033)
 H7(0.078) H8(0.128) H9(0.159) H10(0.128) H11(0.079) H13C(0.03) H13D(0.03)
 H14C(0.027) H14D(0.027) H16A(0.035) H16B(0.035) H18(0.069) H19(0.106)
 H20(0.117) H21(0.094) H22(0.065) H24A(0.03) H24B(0.03) H25A(0.027) H25B(0.027)
 H27A(0.031) H27B(0.031) H29(0.048) H30(0.067) H31(0.075) H32(0.072) H33(0.05)
 Fixed X: H2A(0.8097) H2B(0.8107) H3A(0.6873) H3B(0.6851) H5A(0.7178)
 H5B(0.6526) H7(0.6905) H8(0.7796) H9(0.9038) H10(0.9428) H11(0.857)
 H13C(0.6189) H13D(0.6404) H14C(0.6997) H14D(0.6154) H16A(0.5128) H16B(0.5101)
 H18(0.4622) H19(0.4053) H20(0.3901) H21(0.4313) H22(0.4876) H24A(0.7044)
 H24B(0.6164) H25A(0.5192) H25B(0.5148) H27A(0.7123) H27B(0.63) H29(0.7512)
 H30(0.7366) H31(0.6168) H32(0.5144) H33(0.5305)
 Fixed Y: H2A(0.5743) H2B(0.4966) H3A(0.4094) H3B(0.5075) H5A(0.7185)
 H5B(0.6926) H7(0.6683) H8(0.7215) H9(0.7829) H10(0.7898) H11(0.7388)
 H13C(0.1296) H13D(0.2184) H14C(0.3881) H14D(0.4076) H16A(0.2058) H16B(0.3314)
 H18(0.4578) H19(0.4918) H20(0.3516) H21(0.1773) H22(0.1426) H24A(0.0189) H24B(-
 0.0199) H25A(0.1121) H25B(0.1235) H27A(0.1954) H27B(0.2506) H29(0.036) H30(-
 0.0782) H31(-0.0845) H32(0.0274) H33(0.1496)
 Fixed Z: H2A(0.019) H2B(-0.0477) H3A(-0.09) H3B(-0.1445) H5A(-0.0229) H5B(-
 0.0888) H7(-0.21) H8(-0.2871) H9(-0.2416) H10(-0.1194) H11(-0.0408)
 H13C(0.3208) H13D(0.3812) H14C(0.329) H14D(0.352) H16A(0.2435) H16B(0.2264)
 H18(0.3081) H19(0.4115) H20(0.4894) H21(0.4678) H22(0.3646) H24A(0.0547)
 H24B(0.0301) H25A(0.0741) H25B(-0.01) H27A(-0.012) H27B(-0.0382) H29(-0.0698)
 H30(-0.1685) H31(-0.2445) H32(-0.2247) H33(-0.1282)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Nd1 Nd 0.60077(2) 0.53904(2) 0.06843(2) 0.01667(3) Uani 1 1 d .
Nd2 Nd 0.68664(2) 0.26794(2) 0.16209(2) 0.01773(3) Uani 1 1 d .
N1 N 0.70212(10) 0.55602(14) -0.04034(9) 0.0207(3) Uani 1 1 d .
N2 N 0.61650(10) 0.28307(14) 0.28142(9) 0.0200(3) Uani 1 1 d .
N3 N 0.62581(10) 0.14348(14) 0.04346(9) 0.0211(3) Uani 1 1 d .
O1 O 0.71128(8) 0.39943(12) 0.06425(7) 0.0211(3) Uani 1 1 d .
O2 O 0.83661(11) 0.36068(18) 0.05287(11) 0.0516(6) Uani 1 1 d .
O3 O 0.54756(9) 0.46705(12) -0.05031(8) 0.0220(3) Uani 1 1 d .
O4 O 0.53744(11) 0.49459(16) -0.16836(9) 0.0406(4) Uani 1 1 d .
O5 O 0.63742(9) 0.45355(11) 0.19067(8) 0.0229(3) Uani 1 1 d .
O6 O 0.60639(9) 0.57202(12) 0.27338(8) 0.0260(3) Uani 1 1 d .
O7 O 0.76346(9) 0.20481(13) 0.27513(8) 0.0261(3) Uani 1 1 d .
O8 O 0.77442(9) 0.13140(14) 0.38546(8) 0.0308(4) Uani 1 1 d .
O9 O 0.63930(11) 0.08490(12) 0.18253(8) 0.0321(4) Uani 1 1 d .
O10 O 0.63885(12) -0.09323(13) 0.15754(9) 0.0379(4) Uani 1 1 d .
O11 O 0.56144(8) 0.33418(11) 0.08261(7) 0.0215(3) Uani 1 1 d .
O12 O 0.44974(9) 0.30186(12) 0.00540(8) 0.0238(3) Uani 1 1 d .
O13 O 0.80051(10) 0.17578(14) 0.11787(9) 0.0305(3) Uani 1 1 d D
O14 O 0.56684(10) 0.69025(13) 0.14865(9) 0.0276(3) Uani 1 1 d D
O15 O 0.80561(11) 0.38643(16) 0.20304(9) 0.0372(4) Uani 1 1 d D
C1 C 0.77657(13) 0.41756(19) 0.03924(11) 0.0250(4) Uani 1 1 d .
C2 C 0.78101(12) 0.51601(18) -0.00895(11) 0.0238(4) Uani 1 1 d .
H2A H 0.8097 0.5743 0.0190 0.029 Uiso 1 1 calc R
H2B H 0.8107 0.4966 -0.0477 0.029 Uiso 1 1 calc R
C3 C 0.66778(13) 0.48338(17) -0.09984(11) 0.0230(4) Uani 1 1 d .
H3A H 0.6873 0.4094 -0.0900 0.028 Uiso 1 1 calc R
H3B H 0.6851 0.5075 -0.1445 0.028 Uiso 1 1 calc R
C4 C 0.57768(13) 0.48300(16) -0.10918(11) 0.0219(4) Uani 1 1 d .
C5 C 0.70537(14) 0.67233(17) -0.06530(12) 0.0276(4) Uani 1 1 d .
H5A H 0.7178 0.7185 -0.0229 0.033 Uiso 1 1 calc R
H5B H 0.6526 0.6926 -0.0888 0.033 Uiso 1 1 calc R
C6 C 0.76396(17) 0.6985(2) -0.11641(15) 0.0395(6) Uani 1 1 d .
C7 C 0.7411(3) 0.6931(2) -0.19105(17) 0.0651(10) Uani 1 1 d .
H7 H 0.6905 0.6683 -0.2100 0.078 Uiso 1 1 calc R
C8 C 0.7949(4) 0.7251(3) -0.2373(3) 0.107(2) Uani 1 1 d .
H8 H 0.7796 0.7215 -0.2871 0.128 Uiso 1 1 calc R
C9 C 0.8688(5) 0.7612(4) -0.2104(4) 0.132(3) Uani 1 1 d .
H9 H 0.9038 0.7829 -0.2416 0.159 Uiso 1 1 calc R
C10 C 0.8918(3) 0.7657(4) -0.1376(4) 0.107(2) Uani 1 1 d .
H10 H 0.9428 0.7898 -0.1194 0.128 Uiso 1 1 calc R
C11 C 0.8403(2) 0.7350(3) -0.0904(2) 0.0661(10) Uani 1 1 d .
H11 H 0.8570 0.7388 -0.0408 0.079 Uiso 1 1 calc R
C12 C 0.73597(12) 0.17723(16) 0.33097(11) 0.0207(4) Uani 1 1 d .
C13 C 0.64813(13) 0.19705(18) 0.33273(11) 0.0249(4) Uani 1 1 d .
H13C H 0.6189 0.1296 0.3208 0.030 Uiso 1 1 calc R
H13D H 0.6404 0.2184 0.3812 0.030 Uiso 1 1 calc R
C14 C 0.64301(13) 0.39079(17) 0.31137(10) 0.0228(4) Uani 1 1 d .
H14C H 0.6997 0.3881 0.3290 0.027 Uiso 1 1 calc R
H14D H 0.6154 0.4076 0.3520 0.027 Uiso 1 1 calc R
C15 C 0.62678(12) 0.48079(16) 0.25496(10) 0.0196(4) Uani 1 1 d .
C16 C 0.52750(13) 0.2775(2) 0.26351(13) 0.0295(5) Uani 1 1 d .
H16A H 0.5128 0.2058 0.2435 0.035 Uiso 1 1 calc R
H16B H 0.5101 0.3314 0.2264 0.035 Uiso 1 1 calc R
C17 C 0.48398(14) 0.2974(2) 0.32704(14) 0.0374(6) Uani 1 1 d .
C18 C 0.45705(19) 0.4012(3) 0.34043(19) 0.0579(9) Uani 1 1 d .
H18 H 0.4622 0.4578 0.3081 0.069 Uiso 1 1 calc R
C19 C 0.4223(3) 0.4216(4) 0.4020(3) 0.0887(15) Uani 1 1 d .
H19 H 0.4053 0.4918 0.4115 0.106 Uiso 1 1 calc R
C20 C 0.4133(3) 0.3377(5) 0.4483(3) 0.0975(16) Uani 1 1 d .
H20 H 0.3901 0.3516 0.4894 0.117 Uiso 1 1 calc R
C21 C 0.4378(2) 0.2336(4) 0.4357(2) 0.0783(13) Uani 1 1 d .
H21 H 0.4313 0.1773 0.4678 0.094 Uiso 1 1 calc R
C22 C 0.47215(18) 0.2135(3) 0.37433(18) 0.0543(8) Uani 1 1 d .
H22 H 0.4876 0.1426 0.3646 0.065 Uiso 1 1 calc R
C23 C 0.64101(13) 0.00484(17) 0.13984(11) 0.0245(4) Uani 1 1 d .
C24 C 0.64952(14) 0.02995(16) 0.06190(12) 0.0250(4) Uani 1 1 d .
H24A H 0.7044 0.0189 0.0547 0.030 Uiso 1 1 calc R
H24B H 0.6164 -0.0199 0.0301 0.030 Uiso 1 1 calc R
C25 C 0.53868(12) 0.15369(16) 0.03612(11) 0.0226(4) Uani 1 1 d .
H25A H 0.5192 0.1121 0.0741 0.027 Uiso 1 1 calc R
H25B H 0.5148 0.1235 -0.0100 0.027 Uiso 1 1 calc R
C26 C 0.51422(12) 0.27276(16) 0.04083(10) 0.0195(4) Uani 1 1 d .
C27 C 0.65559(14) 0.18138(18) -0.02367(11) 0.0255(4) Uani 1 1 d .
H27A H 0.7123 0.1954 -0.0120 0.031 Uiso 1 1 calc R
H27B H 0.6300 0.2506 -0.0382 0.031 Uiso 1 1 calc R
C28 C 0.64260(14) 0.10439(18) -0.08791(11) 0.0266(4) Uani 1 1 d .
C29 C 0.70330(18) 0.0355(2) -0.10120(14) 0.0403(6) Uani 1 1 d .
H29 H 0.7512 0.0360 -0.0698 0.048 Uiso 1 1 calc R
C30 C 0.6946(2) -0.0337(3) -0.15980(18) 0.0555(8) Uani 1 1 d .
H30 H 0.7366 -0.0782 -0.1685 0.067 Uiso 1 1 calc R
C31 C 0.6234(2) -0.0366(3) -0.20536(18) 0.0624(10) Uani 1 1 d .
H31 H 0.6168 -0.0845 -0.2445 0.075 Uiso 1 1 calc R
C32 C 0.5626(2) 0.0300(3) -0.19365(17) 0.0596(9) Uani 1 1 d .
H32 H 0.5144 0.0274 -0.2247 0.072 Uiso 1 1 calc R
C33 C 0.57187(16) 0.1026(3) -0.13522(13) 0.0414(6) Uani 1 1 d .
H33 H 0.5305 0.1496 -0.1282 0.050 Uiso 1 1 calc R
H14A H 0.5965(16) 0.7501(18) 0.1512(16) 0.043(9) Uiso 1 1 d D
H13A H 0.8385(15) 0.144(2) 0.1492(14) 0.058(10) Uiso 1 1 d D
H13B H 0.8257(18) 0.231(2) 0.1030(17) 0.051(10) Uiso 1 1 d D
H14B H 0.571(2) 0.662(3) 0.1915(12) 0.066(11) Uiso 1 1 d D
H15A H 0.821(2) 0.393(3) 0.2490(10) 0.076(12) Uiso 1 1 d D
H15B H 0.815(3) 0.444(3) 0.179(2) 0.116(18) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
Nd2 Nd1 Nd1 107.784(4) . 3_665
N1 Nd1 Nd1 96.16(3) . 3_665
N1 Nd1 Nd2 98.98(3) . .
O1 Nd1 Nd1 112.24(3) . 3_665
O1 Nd1 Nd2 38.86(3) . .
O1 Nd1 N1 60.23(5) . .
O1 Nd1 O11 64.01(4) . .
O3 Nd1 Nd1 33.80(3) 3_665 3_665
O3 Nd1 Nd1 34.68(3) . 3_665
O3 Nd1 Nd2 109.70(3) 3_665 .
O3 Nd1 Nd2 99.56(3) . .
O3 Nd1 N1 63.80(5) . .
O3 Nd1 N1 127.38(5) 3_665 .
O3 Nd1 O1 84.63(5) . .
O3 Nd1 O1 135.27(5) 3_665 .
O3 Nd1 O3 68.48(5) . 3_665
O3 Nd1 O5 133.65(5) . .
O3 Nd1 O5 102.83(5) 3_665 .
O3 Nd1 O8 132.45(5) . 2_655
O3 Nd1 O11 71.38(5) . .
O3 Nd1 O11 73.57(4) 3_665 .
O3 Nd1 O12 73.85(5) . 3_665
O3 Nd1 O14 136.62(5) . .
O3 Nd1 O14 77.67(5) 3_665 .
O5 Nd1 Nd1 123.26(3) . 3_665
O5 Nd1 Nd2 38.33(3) . .
O5 Nd1 N1 125.78(5) . .
O5 Nd1 O1 70.34(5) . .
O5 Nd1 O11 62.71(4) . .
O8 Nd1 Nd1 159.18(4) 2_655 3_665
O8 Nd1 Nd2 89.21(4) 2_655 .
O8 Nd1 N1 68.68(5) 2_655 .
O8 Nd1 O1 73.47(5) 2_655 .
O8 Nd1 O3 150.26(5) 2_655 3_665
O8 Nd1 O5 77.54(5) 2_655 .
O8 Nd1 O11 128.87(5) 2_655 .
O8 Nd1 O12 92.63(5) 2_655 3_665
O8 Nd1 O14 73.21(5) 2_655 .
O11 Nd1 Nd1 68.66(3) . 3_665
O11 Nd1 Nd2 39.70(3) . .
O11 Nd1 N1 109.34(5) . .
O12 Nd1 Nd1 68.99(3) 3_665 3_665
O12 Nd1 Nd2 172.44(4) 3_665 .
O12 Nd1 N1 74.94(5) 3_665 .
O12 Nd1 O1 135.13(5) 3_665 .
O12 Nd1 O3 71.69(5) 3_665 3_665
O12 Nd1 O5 149.19(5) 3_665 .
O12 Nd1 O11 137.65(4) 3_665 .
O12 Nd1 O14 70.22(5) 3_665 .
O14 Nd1 Nd1 107.70(4) . 3_665
O14 Nd1 Nd2 117.30(4) . .
O14 Nd1 N1 126.11(5) . .
O14 Nd1 O1 138.54(5) . .
O14 Nd1 O5 78.97(5) . .
O14 Nd1 O11 124.19(5) . .
N2 Nd2 Nd1 97.58(3) . .
N2 Nd2 N3 123.12(5) . .
N3 Nd2 Nd1 92.03(3) . .
O1 Nd2 Nd1 39.39(3) . .
O1 Nd2 N2 134.58(5) . .
O1 Nd2 N3 81.35(5) . .
O1 Nd2 O11 65.48(5) . .
O5 Nd2 Nd1 38.45(3) . .
O5 Nd2 N2 63.72(5) . .
O5 Nd2 N3 124.99(5) . .
O5 Nd2 O1 70.92(5) . .
O5 Nd2 O11 63.85(5) . .
O5 Nd2 O15 72.01(6) . .
O7 Nd2 Nd1 140.30(4) . .
O7 Nd2 N2 63.09(5) . .
O7 Nd2 N3 127.68(5) . .
O7 Nd2 O1 135.01(5) . .
O7 Nd2 O5 104.72(5) . .
O7 Nd2 O11 154.47(5) . .
O7 Nd2 O13 78.59(5) . .
O7 Nd2 O15 67.32(6) . .
O9 Nd2 Nd1 137.58(4) . .
O9 Nd2 N2 74.63(5) . .
O9 Nd2 N3 61.69(5) . .
O9 Nd2 O1 142.91(5) . .
O9 Nd2 O5 132.32(5) . .
O9 Nd2 O7 73.70(6) . .
O9 Nd2 O11 96.77(5) . .
O9 Nd2 O13 85.78(6) . .
O9 Nd2 O15 138.90(6) . .
O11 Nd2 Nd1 41.08(3) . .
O11 Nd2 N2 91.70(5) . .
O11 Nd2 N3 61.52(5) . .
O13 Nd2 Nd1 119.36(4) . .
O13 Nd2 N2 140.38(5) . .
O13 Nd2 N3 72.55(5) . .
O13 Nd2 O1 80.00(5) . .
O13 Nd2 O5 141.59(5) . .
O13 Nd2 O11 125.10(5) . .
O13 Nd2 O15 74.47(6) . .
O15 Nd2 Nd1 83.06(5) . .
O15 Nd2 N2 98.14(6) . .
O15 Nd2 N3 138.71(6) . .
O15 Nd2 O1 69.00(5) . .
O15 Nd2 O11 124.13(6) . .
C2 N1 Nd1 107.51(12) . .
C2 N1 C3 109.78(16) . .
C2 N1 C5 111.58(17) . .
C3 N1 Nd1 106.32(12) . .
C3 N1 C5 111.33(16) . .
C5 N1 Nd1 110.12(12) . .
C13 N2 Nd2 109.23(12) . .
C13 N2 C14 109.15(16) . .
C13 N2 C16 111.88(16) . .
C14 N2 Nd2 103.26(12) . .
C14 N2 C16 111.48(17) . .
C16 N2 Nd2 111.48(12) . .
C24 N3 Nd2 105.87(12) . .
C24 N3 C27 111.99(16) . .
C25 N3 Nd2 106.30(11) . .
C25 N3 C24 109.80(16) . .
C25 N3 C27 110.79(16) . .
C27 N3 Nd2 111.83(12) . .
Nd2 O1 Nd1 101.75(5) . .
C1 O1 Nd1 125.11(13) . .
C1 O1 Nd2 128.30(13) . .
Nd1 O3 Nd1 111.52(5) . 3_665
C4 O3 Nd1 113.95(12) . 3_665
C4 O3 Nd1 125.53(12) . .
Nd2 O5 Nd1 103.22(5) . .
C15 O5 Nd1 134.02(13) . .
C15 O5 Nd2 122.12(12) . .
C12 O7 Nd2 126.23(13) . .
C12 O8 Nd1 144.23(14) . 2_645
C23 O9 Nd2 125.04(14) . .
Nd2 O11 Nd1 99.22(5) . .
C26 O11 Nd1 130.32(12) . .
C26 O11 Nd2 124.52(12) . .
C26 O12 Nd1 136.87(13) . 3_665
Nd2 O13 H13A 120(2) . .
Nd2 O13 H13B 101(2) . .
H13A O13 H13B 102(3) . .
Nd1 O14 H14A 118(2) . .
Nd1 O14 H14B 106(2) . .
H14A O14 H14B 108(3) . .
Nd2 O15 H15A 118(3) . .
Nd2 O15 H15B 121(3) . .
H15A O15 H15B 113(4) . .
O1 C1 C2 118.41(18) . .
O2 C1 O1 124.1(2) . .
O2 C1 C2 117.5(2) . .
N1 C2 C1 112.45(17) . .
N1 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
C1 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N1 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
N1 C3 C4 111.69(17) . .
H3A C3 H3B 107.9 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
O3 C4 C3 114.87(17) . .
O4 C4 O3 123.4(2) . .
O4 C4 C3 121.7(2) . .
N1 C5 H5A 108.0 . .
N1 C5 H5B 108.0 . .
N1 C5 C6 117.06(19) . .
H5A C5 H5B 107.3 . .
C6 C5 H5A 108.0 . .
C6 C5 H5B 108.0 . .
C7 C6 C5 120.8(3) . .
C11 C6 C5 120.9(3) . .
C11 C6 C7 118.2(3) . .
C6 C7 H7 120.2 . .
C6 C7 C8 119.6(5) . .
C8 C7 H7 120.2 . .
C7 C8 H8 119.6 . .
C9 C8 C7 120.8(5) . .
C9 C8 H8 119.6 . .
C8 C9 H9 120.1 . .
C8 C9 C10 119.9(4) . .
C10 C9 H9 120.1 . .
C9 C10 H10 119.6 . .
C9 C10 C11 120.9(5) . .
C11 C10 H10 119.6 . .
C6 C11 H11 119.7 . .
C10 C11 C6 120.6(5) . .
C10 C11 H11 119.7 . .
O7 C12 O8 125.69(19) . .
O7 C12 C13 117.63(17) . .
O8 C12 C13 116.64(18) . .
N2 C13 C12 111.47(17) . .
N2 C13 H13C 109.3 . .
N2 C13 H13D 109.3 . .
C12 C13 H13C 109.3 . .
C12 C13 H13D 109.3 . .
H13C C13 H13D 108.0 . .
N2 C14 H14C 109.3 . .
N2 C14 H14D 109.3 . .
N2 C14 C15 111.57(15) . .
H14C C14 H14D 108.0 . .
C15 C14 H14C 109.3 . .
C15 C14 H14D 109.3 . .
O5 C15 C14 115.20(17) . .
O6 C15 O5 125.44(19) . .
O6 C15 C14 119.34(18) . .
N2 C16 H16A 108.7 . .
N2 C16 H16B 108.7 . .
N2 C16 C17 114.23(19) . .
H16A C16 H16B 107.6 . .
C17 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C18 C17 C16 120.2(2) . .
C18 C17 C22 118.6(3) . .
C22 C17 C16 121.1(3) . .
C17 C18 H18 119.8 . .
C17 C18 C19 120.4(3) . .
C19 C18 H18 119.8 . .
C18 C19 H19 120.3 . .
C20 C19 C18 119.4(4) . .
C20 C19 H19 120.3 . .
C19 C20 H20 119.2 . .
C19 C20 C21 121.6(4) . .
C21 C20 H20 119.2 . .
C20 C21 H21 120.6 . .
C20 C21 C22 118.9(3) . .
C22 C21 H21 120.6 . .
C17 C22 H22 119.5 . .
C21 C22 C17 121.0(3) . .
C21 C22 H22 119.5 . .
O9 C23 C24 117.66(18) . .
O10 C23 O9 124.9(2) . .
O10 C23 C24 117.43(19) . .
N3 C24 C23 110.76(17) . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
N3 C25 C26 110.83(16) . .
H25A C25 H25B 108.1 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
O11 C26 C25 116.47(17) . .
O12 C26 O11 125.54(18) . .
O12 C26 C25 117.96(18) . .
N3 C27 H27A 108.2 . .
N3 C27 H27B 108.2 . .
N3 C27 C28 116.48(17) . .
H27A C27 H27B 107.3 . .
C28 C27 H27A 108.2 . .
C28 C27 H27B 108.2 . .
C29 C28 C27 119.7(2) . .
C29 C28 C33 118.4(2) . .
C33 C28 C27 121.9(2) . .
C28 C29 H29 119.3 . .
C30 C29 C28 121.5(3) . .
C30 C29 H29 119.3 . .
C29 C30 H30 120.2 . .
C31 C30 C29 119.5(3) . .
C31 C30 H30 120.2 . .
C30 C31 H31 119.8 . .
C32 C31 C30 120.4(3) . .
C32 C31 H31 119.8 . .
C31 C32 H32 119.8 . .
C31 C32 C33 120.3(3) . .
C33 C32 H32 119.8 . .
C28 C33 C32 119.9(3) . .
C28 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 Nd1 4.0712(2) 3_665
Nd1 Nd2 3.9234(2) .
Nd1 N1 2.8564(17) .
Nd1 O1 2.5433(14) .
Nd1 O3 2.4903(14) 3_665
Nd1 O3 2.4343(14) .
Nd1 O5 2.5060(14) .
Nd1 O8 2.4416(15) 2_655
Nd1 O11 2.6120(14) .
Nd1 O12 2.4628(14) 3_665
Nd1 O14 2.4982(16) .
Nd2 N2 2.6840(17) .
Nd2 N3 2.7604(17) .
Nd2 O1 2.5142(14) .
Nd2 O5 2.4997(14) .
Nd2 O7 2.4389(14) .
Nd2 O9 2.4239(15) .
Nd2 O11 2.5388(13) .
Nd2 O13 2.4798(17) .
Nd2 O15 2.5096(17) .
N1 C2 1.464(3) .
N1 C3 1.474(3) .
N1 C5 1.498(3) .
N2 C13 1.470(3) .
N2 C14 1.474(3) .
N2 C16 1.499(3) .
N3 C24 1.470(3) .
N3 C25 1.469(3) .
N3 C27 1.493(3) .
O1 C1 1.283(2) .
O2 C1 1.228(3) .
O3 Nd1 2.4902(14) 3_665
O3 C4 1.294(3) .
O4 C4 1.220(3) .
O5 C15 1.285(2) .
O6 C15 1.230(2) .
O7 C12 1.250(2) .
O8 Nd1 2.4416(15) 2_645
O8 C12 1.257(2) .
O9 C23 1.265(3) .
O10 C23 1.244(3) .
O11 C26 1.277(2) .
O12 Nd1 2.4627(14) 3_665
O12 C26 1.244(2) .
O13 H13A 0.893(18) .
O13 H13B 0.867(17) .
O14 H14A 0.884(17) .
O14 H14B 0.865(18) .
O15 H15A 0.864(18) .
O15 H15B 0.869(19) .
C1 C2 1.511(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.513(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.510(3) .
C6 C7 1.394(4) .
C6 C11 1.389(5) .
C7 H7 0.9300 .
C7 C8 1.402(6) .
C8 H8 0.9300 .
C8 C9 1.354(9) .
C9 H9 0.9300 .
C9 C10 1.361(9) .
C10 H10 0.9300 .
C10 C11 1.380(6) .
C11 H11 0.9300 .
C12 C13 1.515(3) .
C13 H13C 0.9700 .
C13 H13D 0.9700 .
C14 H14C 0.9700 .
C14 H14D 0.9700 .
C14 C15 1.520(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.507(3) .
C17 C18 1.382(4) .
C17 C22 1.387(4) .
C18 H18 0.9300 .
C18 C19 1.390(5) .
C19 H19 0.9300 .
C19 C20 1.363(6) .
C20 H20 0.9300 .
C20 C21 1.368(6) .
C21 H21 0.9300 .
C21 C22 1.383(5) .
C22 H22 0.9300 .
C23 C24 1.516(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.518(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.515(3) .
C28 C29 1.380(3) .
C28 C33 1.382(3) .
C29 H29 0.9300 .
C29 C30 1.374(4) .
C30 H30 0.9300 .
C30 C31 1.373(5) .
C31 H31 0.9300 .
C31 C32 1.356(5) .
C32 H32 0.9300 .
C32 C33 1.397(4) .
C33 H33 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Nd1 N1 C2 C1 39.00(19) .
Nd1 N1 C3 C4 35.56(18) .
Nd1 N1 C5 C6 172.93(18) .
Nd1 O1 C1 O2 161.58(19) .
Nd1 O1 C1 C2 -17.2(3) .
Nd1 O3 C4 O4 -143.82(18) .
Nd1 O3 C4 O4 0.3(3) 3_665
Nd1 O3 C4 C3 -178.13(13) 3_665
Nd1 O3 C4 C3 37.7(2) .
Nd1 O5 C15 O6 -14.5(3) .
Nd1 O5 C15 C14 166.73(13) .
Nd1 O8 C12 O7 -11.9(4) 2_645
Nd1 O8 C12 C13 166.05(18) 2_645
Nd1 O11 C26 O12 -38.5(3) .
Nd1 O11 C26 C25 143.23(14) .
Nd1 O12 C26 O11 42.6(3) 3_665
Nd1 O12 C26 C25 -139.08(16) 3_665
Nd2 N2 C13 C12 36.4(2) .
Nd2 N2 C14 C15 52.27(17) .
Nd2 N2 C16 C17 -173.88(16) .
Nd2 N3 C24 C23 40.83(19) .
Nd2 N3 C25 C26 47.98(17) .
Nd2 N3 C27 C28 165.93(15) .
Nd2 O1 C1 O2 10.8(3) .
Nd2 O1 C1 C2 -167.99(13) .
Nd2 O5 C15 O6 176.36(15) .
Nd2 O5 C15 C14 -2.4(2) .
Nd2 O7 C12 O8 170.05(16) .
Nd2 O7 C12 C13 -7.8(3) .
Nd2 O9 C23 O10 158.34(18) .
Nd2 O9 C23 C24 -19.2(3) .
Nd2 O11 C26 O12 174.56(15) .
Nd2 O11 C26 C25 -3.8(2) .
N1 C3 C4 O3 -49.7(2) .
N1 C3 C4 O4 131.8(2) .
N1 C5 C6 C7 91.3(3) .
N1 C5 C6 C11 -92.8(3) .
N2 C14 C15 O5 -37.7(2) .
N2 C14 C15 O6 143.49(19) .
N2 C16 C17 C18 94.4(3) .
N2 C16 C17 C22 -83.7(3) .
N3 C25 C26 O11 -33.5(2) .
N3 C25 C26 O12 148.07(18) .
N3 C27 C28 C29 -97.0(3) .
N3 C27 C28 C33 84.6(3) .
O1 C1 C2 N1 -19.7(3) .
O2 C1 C2 N1 161.4(2) .
O7 C12 C13 N2 -22.5(3) .
O8 C12 C13 N2 159.46(18) .
O9 C23 C24 N3 -20.4(3) .
O10 C23 C24 N3 161.9(2) .
C2 N1 C3 C4 151.56(17) .
C2 N1 C5 C6 53.6(3) .
C3 N1 C2 C1 -76.2(2) .
C3 N1 C5 C6 -69.4(3) .
C5 N1 C2 C1 159.84(18) .
C5 N1 C3 C4 -84.4(2) .
C5 C6 C7 C8 175.5(3) .
C5 C6 C11 C10 -175.6(3) .
C6 C7 C8 C9 0.0(6) .
C7 C6 C11 C10 0.4(5) .
C7 C8 C9 C10 0.6(8) .
C8 C9 C10 C11 -0.7(8) .
C9 C10 C11 C6 0.2(7) .
C11 C6 C7 C8 -0.5(5) .
C13 N2 C14 C15 168.37(17) .
C13 N2 C16 C17 63.5(3) .
C14 N2 C13 C12 -75.8(2) .
C14 N2 C16 C17 -59.1(2) .
C16 N2 C13 C12 160.33(18) .
C16 N2 C14 C15 -67.5(2) .
C16 C17 C18 C19 -175.1(3) .
C16 C17 C22 C21 174.9(3) .
C17 C18 C19 C20 -1.5(7) .
C18 C17 C22 C21 -3.2(5) .
C18 C19 C20 C21 0.0(8) .
C19 C20 C21 C22 -0.2(8) .
C20 C21 C22 C17 1.8(6) .
C22 C17 C18 C19 3.0(5) .
C24 N3 C25 C26 162.07(16) .
C24 N3 C27 C28 47.3(2) .
C25 N3 C24 C23 -73.5(2) .
C25 N3 C27 C28 -75.7(2) .
C27 N3 C24 C23 162.96(17) .
C27 N3 C25 C26 -73.7(2) .
C27 C28 C29 C30 -178.5(3) .
C27 C28 C33 C32 -179.9(2) .
C28 C29 C30 C31 -1.6(5) .
C29 C28 C33 C32 1.7(4) .
C29 C30 C31 C32 1.4(5) .
C30 C31 C32 C33 0.2(5) .
C31 C32 C33 C28 -1.8(5) .
C33 C28 C29 C30 0.0(4) .
