#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502661.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_4502661
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin Framework Solids. Hybrid Supramolecular Assembly Modes of
 Tetrapyridylporphyrin and Aqua Nitrates of Lanthanoid Ions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1823
_journal_paper_doi               10.1021/cg901505m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H30 N11 Nd O11'
_chemical_formula_sum            'C40 H30 N11 Nd O11'
_chemical_formula_weight         984.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 102.1197(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0491(3)
_cell_length_b                   30.6480(9)
_cell_length_c                   30.4249(8)
_cell_measurement_reflns_used    12036
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     11896.6(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. φ & ω 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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                7005
_reflns_number_total             10650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901505m_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4502661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2684(6) 0.0226(2) 0.1911(2) 0.0352(18) Uani 1 1 d .
H1 H 0.2827 0.0411 0.2167 0.042 Uiso 1 1 calc R
C2 C 0.2427(6) 0.0358(2) 0.1452(2) 0.0277(17) Uani 1 1 d .
C3 C 0.2369(5) 0.0788(2) 0.1309(2) 0.0270(16) Uani 1 1 d .
C4 C 0.2142(5) 0.0929(2) 0.0855(2) 0.0293(17) Uani 1 1 d .
C5 C 0.2228(6) 0.1372(2) 0.0707(2) 0.0333(18) Uani 1 1 d .
H5 H 0.2440 0.1618 0.0894 0.040 Uiso 1 1 calc R
C6 C 0.1952(6) 0.1371(2) 0.0256(2) 0.0321(18) Uani 1 1 d .
H6 H 0.1949 0.1615 0.0062 0.038 Uiso 1 1 calc R
C7 C 0.1663(5) 0.0930(2) 0.0123(2) 0.0285(17) Uani 1 1 d .
C8 C 0.1229(6) 0.0791(2) -0.0321(2) 0.0315(17) Uani 1 1 d .
C9 C 0.0987(6) 0.0362(2) -0.0455(2) 0.0327(18) Uani 1 1 d .
C10 C 0.0504(6) 0.0227(2) -0.0909(2) 0.0370(18) Uani 1 1 d .
H10 H 0.0240 0.0412 -0.1157 0.044 Uiso 1 1 calc R
N11 N 0.2242(6) 0.0000 0.1187(2) 0.0261(19) Uani 1 2 d S
H11 H 0.2036 0.0000 0.0893 0.031 Uiso 0.50 2 calc SPR
N12 N 0.1786(5) 0.06694(18) 0.04908(18) 0.0301(14) Uani 1 1 d .
H12 H 0.1661 0.0387 0.0494 0.036 Uiso 0.50 1 calc PR
N13 N 0.1215(6) 0.0000 -0.0197(2) 0.029(2) Uani 1 2 d S
H13 H 0.1472 0.0000 0.0094 0.035 Uiso 0.50 2 calc SPR
C14 C 0.2591(6) 0.1156(2) 0.1653(2) 0.0296(17) Uani 1 1 d .
C15 C 0.1774(6) 0.1333(2) 0.1811(2) 0.0305(17) Uani 1 1 d .
H15 H 0.1091 0.1214 0.1719 0.037 Uiso 1 1 calc R
C16 C 0.1940(6) 0.1686(2) 0.2103(2) 0.0338(18) Uani 1 1 d .
H16 H 0.1358 0.1810 0.2200 0.041 Uiso 1 1 calc R
N17 N 0.2884(4) 0.18542(17) 0.22502(18) 0.0260(13) Uani 1 1 d .
C18 C 0.3692(6) 0.1660(2) 0.2114(3) 0.0393(19) Uani 1 1 d .
H18 H 0.4378 0.1768 0.2231 0.047 Uiso 1 1 calc R
C19 C 0.3591(6) 0.1320(2) 0.1819(3) 0.041(2) Uani 1 1 d .
H19 H 0.4185 0.1199 0.1729 0.049 Uiso 1 1 calc R
C20 C 0.1111(6) 0.1132(2) -0.0679(2) 0.0338(18) Uani 1 1 d .
C21 C 0.1674(6) 0.1099(2) -0.1024(2) 0.042(2) Uani 1 1 d .
H21 H 0.2141 0.0863 -0.1031 0.051 Uiso 1 1 calc R
C22 C 0.1536(6) 0.1417(3) -0.1352(2) 0.041(2) Uani 1 1 d .
H22 H 0.1940 0.1396 -0.1578 0.049 Uiso 1 1 calc R
N23 N 0.0879(5) 0.1749(2) -0.13742(18) 0.0337(15) Uani 1 1 d .
C24 C 0.0336(6) 0.1780(2) -0.1044(2) 0.0332(18) Uani 1 1 d .
H24 H -0.0132 0.2018 -0.1049 0.040 Uiso 1 1 calc R
C25 C 0.0436(6) 0.1477(3) -0.0698(2) 0.040(2) Uani 1 1 d .
H25 H 0.0034 0.1509 -0.0473 0.048 Uiso 1 1 calc R
C26 C 0.5196(5) 0.4784(2) 0.3407(2) 0.0288(16) Uani 1 1 d .
H26 H 0.4760 0.4602 0.3194 0.035 Uiso 1 1 calc R
C27 C 0.5980(5) 0.46395(19) 0.3789(2) 0.0231(16) Uani 1 1 d .
C28 C 0.6193(5) 0.42007(19) 0.3917(2) 0.0172(14) Uani 1 1 d .
C29 C 0.6917(5) 0.40664(19) 0.4307(2) 0.0224(15) Uani 1 1 d .
C30 C 0.7131(5) 0.3608(2) 0.4419(2) 0.0295(17) Uani 1 1 d .
H30 H 0.6846 0.3360 0.4249 0.035 Uiso 1 1 calc R
C31 C 0.7830(5) 0.3613(2) 0.4822(2) 0.0303(17) Uani 1 1 d .
H31 H 0.8115 0.3365 0.4992 0.036 Uiso 1 1 calc R
C32 C 0.8058(5) 0.40667(19) 0.4942(2) 0.0227(15) Uani 1 1 d .
C33 C 0.8751(5) 0.4206(2) 0.5338(2) 0.0227(15) Uani 1 1 d .
C34 C 0.8996(5) 0.4635(2) 0.5462(2) 0.0267(17) Uani 1 1 d .
C35 C 0.9652(6) 0.4772(2) 0.5873(2) 0.030(2) Uani 1 1 d .
H35 H 1.0020 0.4588 0.6105 0.036 Uiso 1 1 calc R
N36 N 0.6403(6) 0.5000 0.3998(2) 0.0210(18) Uani 1 2 d S
H36 H 0.6900 0.5000 0.4244 0.025 Uiso 0.50 2 calc SPR
N37 N 0.7497(4) 0.43327(17) 0.46175(18) 0.0243(13) Uani 1 1 d .
H37 H 0.7510 0.4620 0.4612 0.029 Uiso 0.50 1 calc PR
N38 N 0.8646(6) 0.5000 0.5214(2) 0.0209(17) Uani 1 2 d S
H38 H 0.8259 0.5000 0.4940 0.025 Uiso 0.50 2 calc SPR
C39 C 0.5558(5) 0.3856(2) 0.3627(2) 0.0254(16) Uani 1 1 d .
C40 C 0.4922(5) 0.3579(2) 0.3804(2) 0.0279(17) Uani 1 1 d .
H40 H 0.4892 0.3598 0.4113 0.033 Uiso 1 1 calc R
C41 C 0.4323(5) 0.3273(2) 0.3528(2) 0.0292(17) Uani 1 1 d .
H41 H 0.3900 0.3081 0.3659 0.035 Uiso 1 1 calc R
N42 N 0.4305(4) 0.32318(16) 0.30853(17) 0.0213(12) Uani 1 1 d .
C43 C 0.4938(5) 0.3500(2) 0.2922(2) 0.0238(16) Uani 1 1 d .
H43 H 0.4959 0.3475 0.2612 0.029 Uiso 1 1 calc R
C44 C 0.5568(5) 0.3814(2) 0.3175(2) 0.0301(17) Uani 1 1 d .
H44 H 0.6000 0.3998 0.3039 0.036 Uiso 1 1 calc R
C45 C 0.9173(5) 0.3862(2) 0.5671(2) 0.0229(15) Uani 1 1 d .
C46 C 1.0209(6) 0.3775(2) 0.5806(3) 0.043(2) Uani 1 1 d .
H46 H 1.0699 0.3932 0.5676 0.051 Uiso 1 1 calc R
C47 C 1.0567(6) 0.3462(3) 0.6131(3) 0.049(2) Uani 1 1 d .
H47 H 1.1299 0.3404 0.6210 0.059 Uiso 1 1 calc R
N48 N 0.9932(5) 0.32368(19) 0.63387(19) 0.0361(15) Uani 1 1 d .
C49 C 0.8914(7) 0.3316(3) 0.6204(2) 0.045(2) Uani 1 1 d .
H49 H 0.8444 0.3157 0.6344 0.054 Uiso 1 1 calc R
C50 C 0.8492(6) 0.3616(2) 0.5873(2) 0.0348(18) Uani 1 1 d .
H50 H 0.7754 0.3653 0.5785 0.042 Uiso 1 1 calc R
Nd Nd 0.30573(3) 0.266366(11) 0.257594(11) 0.01789(13) Uani 1 1 d .
O51 O 0.4675(3) 0.22782(13) 0.29158(14) 0.0236(10) Uani 1 1 d .
H51A H 0.4823 0.2104 0.3160 0.035 Uiso 1 1 d R
H51B H 0.5289 0.2417 0.2911 0.035 Uiso 1 1 d R
O52 O 0.4376(3) 0.27795(13) 0.21305(14) 0.0252(11) Uani 1 1 d .
H52A H 0.4977 0.2631 0.2124 0.038 Uiso 1 1 d R
H52B H 0.4296 0.2939 0.1878 0.038 Uiso 1 1 d R
N53 N 0.2028(5) 0.35187(19) 0.2603(2) 0.0368(15) Uani 1 1 d .
O54 O 0.2577(4) 0.34354(13) 0.23132(15) 0.0273(11) Uani 1 1 d .
O55 O 0.2007(4) 0.32287(15) 0.28931(16) 0.0341(12) Uani 1 1 d .
O56 O 0.1517(5) 0.38561(18) 0.2592(2) 0.078(2) Uani 1 1 d .
N57 N 0.1362(5) 0.27266(18) 0.17295(19) 0.0309(14) Uani 1 1 d .
O58 O 0.1161(3) 0.26961(14) 0.21149(14) 0.0272(11) Uani 1 1 d .
O59 O 0.2303(4) 0.27019(15) 0.17014(15) 0.0322(12) Uani 1 1 d .
O60 O 0.0648(4) 0.27838(18) 0.13977(16) 0.0465(14) Uani 1 1 d .
N61 N 0.2129(5) 0.22903(16) 0.33153(19) 0.0278(13) Uani 1 1 d .
O62 O 0.1616(3) 0.22903(14) 0.29113(15) 0.0279(11) Uani 1 1 d .
O63 O 0.3072(4) 0.24139(15) 0.33803(15) 0.0312(11) Uani 1 1 d .
O64 O 0.1721(4) 0.21824(15) 0.36317(15) 0.0358(12) Uani 1 1 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
C1 C1 C2 106.6(4) 6 .
C1 C1 H1 126.7 6 .
C2 C1 H1 126.7 . .
N11 C2 C3 126.3(6) . .
N11 C2 C1 109.2(6) . .
C3 C2 C1 124.5(6) . .
C2 C3 C4 125.8(6) . .
C2 C3 C14 119.7(6) . .
C4 C3 C14 114.5(6) . .
N12 C4 C3 125.4(6) . .
N12 C4 C5 109.4(6) . .
C3 C4 C5 125.2(6) . .
C6 C5 C4 107.2(6) . .
C6 C5 H5 126.4 . .
C4 C5 H5 126.4 . .
C5 C6 C7 106.6(6) . .
C5 C6 H6 126.7 . .
C7 C6 H6 126.7 . .
N12 C7 C8 124.4(6) . .
N12 C7 C6 110.0(6) . .
C8 C7 C6 125.4(6) . .
C9 C8 C7 125.7(6) . .
C9 C8 C20 117.8(6) . .
C7 C8 C20 116.3(6) . .
N13 C9 C8 126.5(6) . .
N13 C9 C10 108.4(6) . .
C8 C9 C10 125.0(7) . .
C10 C10 C9 106.6(4) 6 .
C10 C10 H10 126.7 6 .
C9 C10 H10 126.7 . .
C2 N11 C2 108.4(7) 6 .
C2 N11 H11 125.8 6 .
C2 N11 H11 125.8 . .
C7 N12 C4 106.7(6) . .
C7 N12 H12 126.6 . .
C4 N12 H12 126.6 . .
C9 N13 C9 109.9(8) . 6
C9 N13 H13 125.0 . .
C9 N13 H13 125.0 6 .
C15 C14 C19 118.0(7) . .
C15 C14 C3 118.9(6) . .
C19 C14 C3 123.0(6) . .
C14 C15 C16 120.4(7) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
N17 C16 C15 122.0(6) . .
N17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 N17 C18 117.1(6) . .
C16 N17 Nd 119.3(4) . .
C18 N17 Nd 120.9(4) . .
N17 C18 C19 124.4(7) . .
N17 C18 H18 117.8 . .
C19 C18 H18 117.8 . .
C18 C19 C14 118.0(7) . .
C18 C19 H19 121.0 . .
C14 C19 H19 121.0 . .
C25 C20 C21 117.1(7) . .
C25 C20 C8 122.6(6) . .
C21 C20 C8 120.3(7) . .
C22 C21 C20 118.8(7) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
N23 C22 C21 124.3(7) . .
N23 C22 H22 117.8 . .
C21 C22 H22 117.8 . .
C22 N23 C24 117.0(6) . .
N23 C24 C25 122.5(7) . .
N23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C20 C25 C24 120.3(7) . .
C20 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C26 C26 C27 107.9(3) 6_565 .
C26 C26 H26 126.1 6_565 .
C27 C26 H26 126.1 . .
N36 C27 C28 128.2(6) . .
N36 C27 C26 106.3(5) . .
C28 C27 C26 125.4(6) . .
C27 C28 C29 124.6(6) . .
C27 C28 C39 116.9(5) . .
C29 C28 C39 118.4(5) . .
N37 C29 C28 126.0(6) . .
N37 C29 C30 111.5(6) . .
C28 C29 C30 122.5(6) . .
C31 C30 C29 105.0(6) . .
C31 C30 H30 127.5 . .
C29 C30 H30 127.5 . .
C30 C31 C32 107.3(6) . .
C30 C31 H31 126.3 . .
C32 C31 H31 126.3 . .
N37 C32 C33 125.8(6) . .
N37 C32 C31 109.9(5) . .
C33 C32 C31 124.3(6) . .
C34 C33 C32 126.1(6) . .
C34 C33 C45 117.1(6) . .
C32 C33 C45 116.6(6) . .
N38 C34 C33 126.3(6) . .
N38 C34 C35 108.1(6) . .
C33 C34 C35 125.5(6) . .
C35 C35 C34 107.2(4) 6_565 .
C35 C35 H35 126.4 6_565 .
C34 C35 H35 126.4 . .
C27 N36 C27 111.6(8) 6_565 .
C27 N36 H36 124.2 6_565 .
C27 N36 H36 124.2 . .
C29 N37 C32 106.2(5) . .
C29 N37 H37 126.9 . .
C32 N37 H37 126.9 . .
C34 N38 C34 109.2(7) . 6_565
C34 N38 H38 125.4 . .
C34 N38 H38 125.4 6_565 .
C40 C39 C44 117.7(6) . .
C40 C39 C28 120.4(6) . .
C44 C39 C28 121.9(6) . .
C39 C40 C41 119.4(6) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
N42 C41 C40 123.9(6) . .
N42 C41 H41 118.0 . .
C40 C41 H41 118.0 . .
C43 N42 C41 115.7(5) . .
C43 N42 Nd 122.6(4) . .
C41 N42 Nd 121.7(4) . .
N42 C43 C44 124.1(6) . .
N42 C43 H43 117.9 . .
C44 C43 H43 117.9 . .
C39 C44 C43 119.2(6) . .
C39 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C46 C45 C50 116.5(6) . .
C46 C45 C33 123.4(6) . .
C50 C45 C33 120.2(6) . .
C45 C46 C47 121.2(7) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
N48 C47 C46 123.0(7) . .
N48 C47 H47 118.5 . .
C46 C47 H47 118.5 . .
C49 N48 C47 116.2(6) . .
N48 C49 C50 124.3(7) . .
N48 C49 H49 117.9 . .
C50 C49 H49 117.9 . .
C49 C50 C45 118.8(7) . .
C49 C50 H50 120.6 . .
C45 C50 H50 120.6 . .
O52 Nd O51 69.98(14) . .
O52 Nd O55 128.19(14) . .
O51 Nd O55 131.19(15) . .
O52 Nd O54 81.08(14) . .
O51 Nd O54 135.87(14) . .
O55 Nd O54 50.31(14) . .
O52 Nd O63 135.46(14) . .
O51 Nd O63 67.64(14) . .
O55 Nd O63 74.65(15) . .
O54 Nd O63 122.18(14) . .
O52 Nd O58 113.72(13) . .
O51 Nd O58 153.10(13) . .
O55 Nd O58 69.22(15) . .
O54 Nd O58 69.29(14) . .
O63 Nd O58 110.20(14) . .
O52 Nd O62 160.61(14) . .
O51 Nd O62 104.68(14) . .
O55 Nd O62 69.79(14) . .
O54 Nd O62 112.65(14) . .
O63 Nd O62 49.53(14) . .
O58 Nd O62 62.44(13) . .
O52 Nd O59 65.74(14) . .
O51 Nd O59 123.57(14) . .
O55 Nd O59 103.74(15) . .
O54 Nd O59 67.97(14) . .
O63 Nd O59 154.61(14) . .
O58 Nd O59 48.49(14) . .
O62 Nd O59 105.61(14) . .
O52 Nd N42 79.06(15) . .
O51 Nd N42 72.61(14) . .
O55 Nd N42 68.99(15) . .
O54 Nd N42 69.64(14) . .
O63 Nd N42 75.95(15) . .
O58 Nd N42 133.99(14) . .
O62 Nd N42 117.91(15) . .
O59 Nd N42 127.86(15) . .
O52 Nd N17 86.76(15) . .
O51 Nd N17 72.92(15) . .
O55 Nd N17 140.46(16) . .
O54 Nd N17 139.13(16) . .
O63 Nd N17 93.45(15) . .
O58 Nd N17 80.59(15) . .
O62 Nd N17 73.90(15) . .
O59 Nd N17 71.43(16) . .
N42 Nd N17 145.42(16) . .
O52 Nd N53 105.39(15) . .
O51 Nd N53 140.58(16) . .
O55 Nd N53 24.98(14) . .
O54 Nd N53 25.37(14) . .
O63 Nd N53 98.68(16) . .
O58 Nd N53 65.83(16) . .
O62 Nd N53 90.51(15) . .
O59 Nd N53 85.01(16) . .
N42 Nd N53 68.16(16) . .
N17 Nd N53 146.41(17) . .
O52 Nd N61 156.89(15) . .
O51 Nd N61 86.98(15) . .
O55 Nd N61 68.73(14) . .
O54 Nd N61 118.75(14) . .
O63 Nd N61 24.71(14) . .
O58 Nd N61 85.98(15) . .
O62 Nd N61 24.93(14) . .
O59 Nd N61 130.52(15) . .
N42 Nd N61 96.17(16) . .
N17 Nd N61 84.69(15) . .
N53 Nd N61 93.44(15) . .
Nd O51 H51A 130.5 . .
Nd O51 H51B 116.8 . .
H51A O51 H51B 104.7 . .
Nd O52 H52A 130.8 . .
Nd O52 H52B 126.0 . .
H52A O52 H52B 101.5 . .
O56 N53 O55 121.6(6) . .
O56 N53 O54 122.1(6) . .
O55 N53 O54 116.3(5) . .
O56 N53 Nd 174.0(6) . .
O55 N53 Nd 57.9(3) . .
O54 N53 Nd 58.5(3) . .
N53 O54 Nd 96.1(3) . .
N53 O55 Nd 97.1(4) . .
O60 N57 O59 122.4(6) . .
O60 N57 O58 120.3(6) . .
O59 N57 O58 117.3(5) . .
N57 O58 Nd 98.4(3) . .
N57 O59 Nd 95.6(3) . .
O64 N61 O63 121.4(6) . .
O64 N61 O62 121.8(6) . .
O63 N61 O62 116.7(5) . .
O64 N61 Nd 173.0(4) . .
O63 N61 Nd 57.9(3) . .
O62 N61 Nd 59.2(3) . .
N61 O62 Nd 95.9(3) . .
N61 O63 Nd 97.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.383(13) 6
C1 C2 1.423(9) .
C1 H1 0.9500 .
C2 N11 1.353(8) .
C2 C3 1.384(9) .
C3 C4 1.418(9) .
C3 C14 1.526(9) .
C4 N12 1.363(8) .
C4 C5 1.441(9) .
C5 C6 1.345(9) .
C5 H5 0.9500 .
C6 C7 1.439(9) .
C6 H6 0.9500 .
C7 N12 1.357(8) .
C7 C8 1.417(9) .
C8 C9 1.391(10) .
C8 C20 1.493(10) .
C9 N13 1.356(8) .
C9 C10 1.452(9) .
C10 C10 1.392(14) 6
C10 H10 0.9500 .
N11 C2 1.353(8) 6
N11 H11 0.8800 .
N12 H12 0.8800 .
N13 C9 1.356(8) 6
N13 H13 0.8800 .
C14 C15 1.370(9) .
C14 C19 1.390(10) .
C15 C16 1.387(9) .
C15 H15 0.9500 .
C16 N17 1.324(9) .
C16 H16 0.9500 .
N17 C18 1.351(8) .
N17 Nd 2.664(5) .
C18 C19 1.363(10) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.370(10) .
C20 C21 1.407(10) .
C21 C22 1.379(10) .
C21 H21 0.9500 .
C22 N23 1.323(9) .
C22 H22 0.9500 .
N23 C24 1.348(9) .
C24 C25 1.391(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C26 1.321(13) 6_565
C26 C27 1.448(9) .
C26 H26 0.9500 .
C27 N36 1.336(7) .
C27 C28 1.412(8) .
C28 C29 1.414(9) .
C28 C39 1.507(9) .
C29 N37 1.353(8) .
C29 C30 1.459(9) .
C30 C31 1.366(9) .
C30 H30 0.9500 .
C31 C32 1.453(9) .
C31 H31 0.9500 .
C32 N37 1.367(8) .
C32 C33 1.413(9) .
C33 C34 1.387(9) .
C33 C45 1.487(8) .
C34 N38 1.372(7) .
C34 C35 1.424(9) .
C35 C35 1.395(14) 6_565
C35 H35 0.9500 .
N36 C27 1.336(7) 6_565
N36 H36 0.8800 .
N37 H37 0.8800 .
N38 C34 1.372(7) 6_565
N38 H38 0.8800 .
C39 C40 1.375(9) .
C39 C44 1.385(9) .
C40 C41 1.387(9) .
C40 H40 0.9500 .
C41 N42 1.349(8) .
C41 H41 0.9500 .
N42 C43 1.334(8) .
N42 Nd 2.651(5) .
C43 C44 1.389(9) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.353(10) .
C45 C50 1.403(9) .
C46 C47 1.389(10) .
C46 H46 0.9500 .
C47 N48 1.334(9) .
C47 H47 0.9500 .
N48 C49 1.327(10) .
C49 C50 1.389(10) .
C49 H49 0.9500 .
C50 H50 0.9500 .
Nd O52 2.430(4) .
Nd O51 2.450(4) .
Nd O55 2.522(4) .
Nd O54 2.533(4) .
Nd O63 2.561(4) .
Nd O58 2.577(4) .
Nd O62 2.587(4) .
Nd O59 2.639(4) .
Nd N53 2.954(6) .
Nd N61 2.997(6) .
O51 H51A 0.9038 .
O51 H51B 0.9102 .
O52 H52A 0.9103 .
O52 H52B 0.8983 .
N53 O56 1.227(7) .
N53 O55 1.257(7) .
N53 O54 1.273(7) .
N57 O60 1.234(7) .
N57 O59 1.251(7) .
N57 O58 1.258(7) .
N61 O64 1.239(7) .
N61 O63 1.263(7) .
N61 O62 1.270(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O51 H51A N48 0.90 1.82 2.722(7) 177 7_656
O51 H51B O62 0.91 1.95 2.860(6) 179 8
O52 H52A O58 0.91 1.85 2.756(6) 177 8
O52 H52B N23 0.90 1.78 2.678(7) 179 7
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.391 -0.005 0.000 1863 932 ' '
2 0.882 0.046 0.500 2287 1229 ' '
