#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:01:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180219 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/05/7110598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110598
loop_
_publ_author_name
'Campazzi, Elisa'
'Solari, Euro'
'Scopelliti, Rosario'
'Floriani, Carlo'
_publ_section_title
;
 Lanthanide organometallic chemistry based on the porphyrinogen skeleton:
 acetylene and ethylene bridging praseodymium and neodymium
 η5:η1:η5:η1-bonded to meso-octaethylporphyrinogen
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1617
_journal_paper_doi               10.1039/a904032c
_journal_year                    1999
_chemical_formula_moiety
'C90 H132 N8 Na2 Nd2 O4, C36 H72 Na2 O16, 2(C4 H8 O)'
_chemical_formula_sum            'C134 H220 N8 Na4 Nd2 O22'
_chemical_formula_weight         2675.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.08(3)
_cell_angle_beta                 111.51(2)
_cell_angle_gamma                95.86(2)
_cell_formula_units_Z            1
_cell_length_a                   15.530(3)
_cell_length_b                   15.847(4)
_cell_length_c                   16.647(5)
_cell_measurement_reflns_used    '252 spots from the first image'
_cell_measurement_temperature    143(2)
_cell_volume                     3359(2)
_computing_cell_refinement       'marresearch marHKL, release 1.9.1'
_computing_data_collection       'marresearch mar345, release 1.2.4'
_computing_data_reduction        'marresearch marHKL'
_computing_molecular_graphics    'Bruker SHELXTL, release 5.1'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device_type  'mar345, Image Plate Detector'
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13373
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1946P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                6344
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904032csup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        3358.8(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Nd1 Nd -0.09658(3) -0.14085(3) -0.16919(2) 0.0434(3) Uani 1 1 d .
N1 N -0.2576(5) -0.1594(5) -0.3024(4) 0.0471(15) Uani 1 1 d .
N2 N -0.0720(5) -0.1630(5) -0.3272(5) 0.0510(17) Uani 1 1 d .
N3 N -0.0029(5) -0.2665(4) -0.1801(5) 0.0526(17) Uani 1 1 d .
N4 N -0.2093(5) -0.3101(4) -0.2030(4) 0.0481(15) Uani 1 1 d .
C1 C -0.3459(6) -0.2230(5) -0.3377(5) 0.0483(19) Uani 1 1 d .
C2 C -0.4093(6) -0.2328(6) -0.4291(6) 0.056(2) Uani 1 1 d .
H2 H -0.4739 -0.2729 -0.4695 0.068 Uiso 1 1 calc R
C3 C -0.3575(7) -0.1717(6) -0.4476(6) 0.058(2) Uani 1 1 d .
H3 H -0.3808 -0.1618 -0.5036 0.069 Uiso 1 1 calc R
C4 C -0.2671(6) -0.1284(6) -0.3711(5) 0.052(2) Uani 1 1 d .
C5 C -0.1806(7) -0.0598(6) -0.3574(5) 0.054(2) Uani 1 1 d .
C6 C -0.0884(6) -0.0740(6) -0.2968(6) 0.052(2) Uani 1 1 d .
C7 C -0.0049(6) -0.0074(6) -0.2132(6) 0.053(2) Uani 1 1 d .
H7 H 0.0034 0.0589 -0.1768 0.063 Uiso 1 1 calc R
C8 C 0.0626(7) -0.0555(6) -0.1938(6) 0.055(2) Uani 1 1 d .
H8 H 0.1258 -0.0288 -0.1414 0.066 Uiso 1 1 calc R
C9 C 0.0211(6) -0.1503(6) -0.2651(6) 0.055(2) Uani 1 1 d .
C10 C 0.0638(6) -0.2333(6) -0.2842(6) 0.065(2) Uani 1 1 d .
C11 C 0.0347(6) -0.2984(6) -0.2457(6) 0.058(2) Uani 1 1 d .
C12 C 0.0403(7) -0.3908(7) -0.2654(7) 0.070(3) Uani 1 1 d .
H12 H 0.0623 -0.4290 -0.3096 0.084 Uiso 1 1 calc R
C13 C 0.0081(7) -0.4174(7) -0.2086(8) 0.074(3) Uani 1 1 d .
H13 H 0.0034 -0.4766 -0.2066 0.089 Uiso 1 1 calc R
C14 C -0.0161(6) -0.3390(6) -0.1554(6) 0.060(2) Uani 1 1 d .
C15 C -0.0636(7) -0.3303(6) -0.0889(6) 0.060(2) Uani 1 1 d .
C16 C -0.1369(6) -0.2762(6) -0.1075(6) 0.052(2) Uani 1 1 d .
C17 C -0.1502(6) -0.1984(6) -0.0434(6) 0.056(2) Uani 1 1 d .
H17 H -0.1101 -0.1621 0.0247 0.067 Uiso 1 1 calc R
C18 C -0.2355(6) -0.1827(6) -0.0989(6) 0.054(2) Uani 1 1 d .
H18 H -0.2640 -0.1341 -0.0754 0.065 Uiso 1 1 calc R
C19 C -0.2688(6) -0.2533(6) -0.1948(5) 0.0487(19) Uani 1 1 d .
C20 C -0.3660(6) -0.2734(6) -0.2832(5) 0.0507(19) Uani 1 1 d .
C21 C -0.1787(8) 0.0446(7) -0.3037(6) 0.065(2) Uani 1 1 d .
H21A H -0.1791 0.0560 -0.2409 0.078 Uiso 1 1 calc R
H21B H -0.1173 0.0868 -0.2885 0.078 Uiso 1 1 calc R
C22 C -0.2623(10) 0.0733(8) -0.3595(8) 0.089(4) Uani 1 1 d .
H22A H -0.2536 0.0777 -0.4133 0.133 Uiso 1 1 calc R
H22B H -0.2637 0.1355 -0.3155 0.133 Uiso 1 1 calc R
H22C H -0.3232 0.0250 -0.3856 0.133 Uiso 1 1 calc R
C23 C -0.1846(8) -0.0824(7) -0.4573(6) 0.069(3) Uani 1 1 d .
H23A H -0.1834 -0.1495 -0.4890 0.083 Uiso 1 1 calc R
H23B H -0.2468 -0.0775 -0.4984 0.083 Uiso 1 1 calc R
C24 C -0.1028(8) -0.0176(9) -0.4547(7) 0.087(3) Uani 1 1 d .
H24A H -0.1090 0.0476 -0.4328 0.131 Uiso 1 1 calc R
H24B H -0.1063 -0.0417 -0.5201 0.131 Uiso 1 1 calc R
H24C H -0.0405 -0.0170 -0.4094 0.131 Uiso 1 1 calc R
C25 C 0.0298(8) -0.2916(7) -0.3950(7) 0.073(3) Uani 1 1 d .
H25A H 0.0590 -0.3452 -0.4071 0.087 Uiso 1 1 calc R
H25B H -0.0412 -0.3194 -0.4276 0.087 Uiso 1 1 calc R
C26 C 0.0564(9) -0.2321(9) -0.4407(8) 0.097(4) Uani 1 1 d .
H26A H 0.0295 -0.1776 -0.4273 0.146 Uiso 1 1 calc R
H26B H 0.0299 -0.2721 -0.5113 0.146 Uiso 1 1 calc R
H26C H 0.1269 -0.2085 -0.4126 0.146 Uiso 1 1 calc R
C27 C 0.1775(7) -0.1889(7) -0.2307(8) 0.078(3) Uani 1 1 d .
H27A H 0.1939 -0.1370 -0.2463 0.094 Uiso 1 1 calc R
H27B H 0.1991 -0.1597 -0.1595 0.094 Uiso 1 1 calc R
C28 C 0.2331(8) -0.2601(9) -0.2577(9) 0.106(5) Uani 1 1 d .
H28A H 0.2183 -0.3113 -0.2416 0.159 Uiso 1 1 calc R
H28B H 0.3025 -0.2273 -0.2211 0.159 Uiso 1 1 calc R
H28C H 0.2142 -0.2876 -0.3277 0.159 Uiso 1 1 calc R
C29 C -0.1177(8) -0.4320(7) -0.1132(7) 0.070(3) Uani 1 1 d .
H29A H -0.1647 -0.4656 -0.1830 0.084 Uiso 1 1 calc R
H29B H -0.0702 -0.4685 -0.1033 0.084 Uiso 1 1 calc R
C30 C -0.1707(9) -0.4330(8) -0.0536(7) 0.087(3) Uani 1 1 d .
H30A H -0.1264 -0.3946 0.0158 0.130 Uiso 1 1 calc R
H30B H -0.1956 -0.4990 -0.0675 0.130 Uiso 1 1 calc R
H30C H -0.2247 -0.4059 -0.0705 0.130 Uiso 1 1 calc R
C31 C 0.0122(8) -0.2758(7) 0.0194(7) 0.073(3) Uani 1 1 d .
H31A H 0.0521 -0.2158 0.0306 0.088 Uiso 1 1 calc R
H31B H -0.0220 -0.2581 0.0607 0.088 Uiso 1 1 calc R
C32 C 0.0794(9) -0.3326(9) 0.0522(9) 0.098(4) Uani 1 1 d .
H32A H 0.0423 -0.3864 0.0523 0.146 Uiso 1 1 calc R
H32B H 0.1309 -0.2906 0.1180 0.146 Uiso 1 1 calc R
H32C H 0.1080 -0.3571 0.0071 0.146 Uiso 1 1 calc R
C33 C -0.4075(6) -0.3826(6) -0.3513(6) 0.055(2) Uani 1 1 d .
H33A H -0.4650 -0.3941 -0.4104 0.065 Uiso 1 1 calc R
H33B H -0.3587 -0.4058 -0.3721 0.065 Uiso 1 1 calc R
C34 C -0.4360(7) -0.4413(7) -0.3076(7) 0.067(2) Uani 1 1 d .
H34A H -0.3789 -0.4342 -0.2515 0.101 Uiso 1 1 calc R
H34B H -0.4636 -0.5089 -0.3566 0.101 Uiso 1 1 calc R
H34C H -0.4842 -0.4191 -0.2862 0.101 Uiso 1 1 calc R
C35 C -0.4339(6) -0.2338(6) -0.2402(6) 0.055(2) Uani 1 1 d .
H35A H -0.4070 -0.1633 -0.2017 0.066 Uiso 1 1 calc R
H35B H -0.4344 -0.2591 -0.1946 0.066 Uiso 1 1 calc R
C36 C -0.5399(7) -0.2573(7) -0.3151(7) 0.067(2) Uani 1 1 d .
H36A H -0.5406 -0.2352 -0.3626 0.100 Uiso 1 1 calc R
H36B H -0.5759 -0.2250 -0.2811 0.100 Uiso 1 1 calc R
H36C H -0.5700 -0.3267 -0.3490 0.100 Uiso 1 1 calc R
C37 C -0.0430(6) 0.0156(5) -0.0203(5) 0.052(2) Uani 1 1 d .
H37A H -0.0286 0.0725 -0.0295 0.062 Uiso 1 1 calc R
H37B H -0.0847 0.0217 0.0134 0.062 Uiso 1 1 calc R
Na1 Na -0.1630(2) -0.4034(2) -0.3277(2) 0.0572(8) Uani 1 1 d .
O1 O -0.2182(5) -0.5672(4) -0.3877(5) 0.0730(18) Uani 1 1 d .
C38 C -0.3078(7) -0.6154(7) -0.4005(7) 0.067(2) Uani 1 1 d .
H38A H -0.3613 -0.6205 -0.4592 0.080 Uiso 1 1 calc R
H38B H -0.3193 -0.5801 -0.3433 0.080 Uiso 1 1 calc R
C39 C -0.3025(10) -0.7111(9) -0.4117(10) 0.089(3) Uani 1 1 d .
H39A H -0.2845 -0.7126 -0.3488 0.107 Uiso 1 1 calc R
H39B H -0.3653 -0.7598 -0.4604 0.107 Uiso 1 1 calc R
C40 C -0.2287(11) -0.7290(8) -0.4444(13) 0.111(5) Uani 1 1 d .
H40A H -0.1920 -0.7665 -0.4169 0.133 Uiso 1 1 calc R
H40B H -0.2581 -0.7650 -0.5164 0.133 Uiso 1 1 calc R
C41 C -0.1660(10) -0.6360(8) -0.4102(10) 0.103(4) Uani 1 1 d .
H41A H -0.1062 -0.6205 -0.3513 0.123 Uiso 1 1 calc R
H41B H -0.1480 -0.6352 -0.4612 0.123 Uiso 1 1 calc R
O2 O -0.2312(5) -0.4328(4) -0.4850(4) 0.0676(17) Uani 1 1 d .
C42 C -0.2173(9) -0.5052(7) -0.5605(7) 0.080(3) Uani 1 1 d .
H42A H -0.2609 -0.5689 -0.5847 0.095 Uiso 1 1 calc R
H42B H -0.1496 -0.5080 -0.5360 0.095 Uiso 1 1 calc R
C43 C -0.2401(12) -0.4765(10) -0.6382(9) 0.105(4) Uani 1 1 d .
H43A H -0.3045 -0.5165 -0.6928 0.127 Uiso 1 1 calc R
H43B H -0.1913 -0.4831 -0.6635 0.127 Uiso 1 1 calc R
C44 C -0.2390(10) -0.3753(10) -0.5923(9) 0.094(4) Uani 1 1 d .
H44A H -0.1737 -0.3319 -0.5642 0.113 Uiso 1 1 calc R
H44B H -0.2853 -0.3598 -0.6401 0.113 Uiso 1 1 calc R
C45 C -0.2677(7) -0.3674(7) -0.5163(6) 0.072(3) Uani 1 1 d .
H45A H -0.2396 -0.3014 -0.4618 0.086 Uiso 1 1 calc R
H45B H -0.3389 -0.3844 -0.5423 0.086 Uiso 1 1 calc R
Na2 Na -0.4954(3) 0.1655(3) -0.1276(2) 0.0659(9) Uani 1 1 d .
O3 O -0.4993(6) 0.2348(7) -0.2262(8) 0.105(3) Uani 1 1 d .
C46 C -0.5654(9) 0.2824(9) -0.2525(9) 0.092(3) Uani 1 1 d .
H46A H -0.5932 0.3038 -0.2056 0.080 Uiso 1 1 calc R
H46B H -0.6185 0.2402 -0.3184 0.080 Uiso 1 1 calc R
C47 C -0.5101(12) 0.3664(12) -0.2510(15) 0.140(6) Uani 1 1 d .
H47A H -0.5445 0.3702 -0.3121 0.080 Uiso 1 1 calc R
H47B H -0.5019 0.4267 -0.1953 0.080 Uiso 1 1 calc R
C48 C -0.4248(13) 0.3526(14) -0.2420(18) 0.173(9) Uani 1 1 d .
H48A H -0.3729 0.4050 -0.1805 0.080 Uiso 1 1 calc R
H48B H -0.4139 0.3532 -0.2968 0.080 Uiso 1 1 calc R
C49 C -0.4216(11) 0.2629(11) -0.2418(13) 0.111(4) Uani 1 1 d .
H49A H -0.4276 0.2150 -0.3050 0.080 Uiso 1 1 calc R
H49B H -0.3600 0.2701 -0.1893 0.080 Uiso 1 1 calc R
O4 O -0.5196(10) 0.0710(8) -0.0549(8) 0.151(4) Uani 1 1 d .
C50 C -0.5522(10) -0.0319(8) -0.0868(11) 0.109(4) Uani 1 1 d .
H50A H -0.6198 -0.0446 -0.0961 0.080 Uiso 1 1 calc R
H50B H -0.5557 -0.0639 -0.1528 0.080 Uiso 1 1 calc R
C51 C -0.4916(11) 0.0867(13) 0.0380(9) 0.119(5) Uani 1 1 d .
H51A H -0.5501 0.0915 0.0484 0.080 Uiso 1 1 calc R
H51B H -0.4463 0.1522 0.0783 0.080 Uiso 1 1 calc R
O5 O -0.6866(10) 0.1273(9) -0.1872(9) 0.167(5) Uani 1 1 d DU
C52 C -0.7303(12) 0.0380(10) -0.2703(10) 0.188(6) Uani 1 1 d DU
H52A H -0.7972 0.0358 -0.3089 0.080 Uiso 1 1 calc R
H52B H -0.7346 -0.0118 -0.2489 0.080 Uiso 1 1 calc R
C53 C -0.6825(12) 0.0111(15) -0.3367(10) 0.222(7) Uani 1 1 d DU
H53A H -0.7181 -0.0539 -0.3918 0.080 Uiso 1 1 calc R
H53B H -0.6805 0.0570 -0.3632 0.080 Uiso 1 1 calc R
O6 O -0.5887(11) 0.0141(12) -0.2797(10) 0.218(6) Uani 1 1 d DU
C54 C -0.5585(15) -0.0166(15) -0.3533(11) 0.241(8) Uani 1 1 d DU
H54A H -0.5572 0.0268 -0.3827 0.080 Uiso 1 1 calc R
H54B H -0.5916 -0.0840 -0.4038 0.080 Uiso 1 1 calc R
C55 C -0.4631(15) -0.0015(18) -0.2736(18) 0.239(8) Uani 1 1 d DU
H55A H -0.4834 -0.0445 -0.2497 0.080 Uiso 1 1 calc R
H55B H -0.4320 -0.0374 -0.3129 0.080 Uiso 1 1 calc R
O7 O -0.3814(15) 0.0651(15) -0.1890(13) 0.257(8) Uani 1 1 d DU
C56 C -0.3070(15) 0.0687(15) -0.1074(16) 0.230(9) Uani 1 1 d DU
H56A H -0.2644 0.0312 -0.1268 0.080 Uiso 1 1 calc R
H56B H -0.3337 0.0426 -0.0736 0.080 Uiso 1 1 calc R
C57 C -0.2522(15) 0.1726(14) -0.0427(17) 0.224(8) Uani 1 1 d DU
H57A H -0.1933 0.1774 0.0112 0.080 Uiso 1 1 calc R
H57B H -0.2308 0.1967 -0.0810 0.080 Uiso 1 1 calc R
O8 O -0.2997(14) 0.2343(12) -0.0017(13) 0.213(6) Uani 1 1 d DU
C58 C -0.2778(10) 0.3330(13) 0.0563(15) 0.230(9) Uani 1 1 d DU
H58A H -0.2592 0.3722 0.0282 0.080 Uiso 1 1 calc R
H58B H -0.2300 0.3563 0.1248 0.080 Uiso 1 1 calc R
C59 C -0.3803(11) 0.3197(19) 0.0418(18) 0.189(7) Uani 1 1 d DU
H59A H -0.4132 0.2504 0.0105 0.080 Uiso 1 1 calc R
H59B H -0.3806 0.3500 0.1062 0.080 Uiso 1 1 calc R
O9 O -0.4320(17) 0.3592(15) -0.0156(13) 0.256(7) Uani 1 1 d DU
C60 C -0.3979(13) 0.4024(19) 0.0857(13) 0.242(9) Uani 1 1 d DU
H60A H -0.3706 0.4729 0.1197 0.080 Uiso 1 1 calc R
H60B H -0.3567 0.3711 0.1189 0.080 Uiso 1 1 calc R
C61 C -0.5040(14) 0.3668(12) 0.0542(17) 0.272(12) Uani 1 1 d DU
H61A H -0.5101 0.3883 0.1157 0.080 Uiso 1 1 calc R
H61B H -0.5337 0.4058 0.0239 0.080 Uiso 1 1 calc R
O10 O -0.5676(9) 0.2742(11) -0.0060(11) 0.207(6) Uani 1 1 d DU
C62 C -0.6683(9) 0.2521(13) -0.0432(12) 0.148(5) Uani 1 1 d DU
H62A H -0.6916 0.2913 -0.0760 0.080 Uiso 1 1 calc R
H62B H -0.6859 0.2691 0.0114 0.080 Uiso 1 1 calc R
C63 C -0.7178(14) 0.1482(13) -0.1144(12) 0.169(6) Uani 1 1 d DU
H63A H -0.7001 0.1079 -0.0816 0.080 Uiso 1 1 calc R
H63B H -0.7888 0.1360 -0.1428 0.080 Uiso 1 1 calc R
O11 O -0.2037(11) -0.3538(9) -0.7829(8) 0.156(5) Uani 1 1 d .
C64 C -0.1675(13) -0.2554(11) -0.7198(14) 0.129(5) Uani 1 1 d .
H64A H -0.1526 -0.2410 -0.6518 0.080 Uiso 1 1 calc R
H64B H -0.2123 -0.2200 -0.7411 0.080 Uiso 1 1 calc R
C65 C -0.0827(14) -0.2361(17) -0.731(2) 0.210(12) Uani 1 1 d .
H65A H -0.0992 -0.2167 -0.7834 0.080 Uiso 1 1 calc R
H65B H -0.0353 -0.1795 -0.6700 0.080 Uiso 1 1 calc R
C66 C -0.0403(18) -0.299(3) -0.7500(18) 0.211(15) Uani 1 1 d .
H66A H 0.0157 -0.2900 -0.6912 0.080 Uiso 1 1 calc R
H66B H -0.0196 -0.3017 -0.8005 0.080 Uiso 1 1 calc R
C67 C -0.122(2) -0.3824(17) -0.7869(19) 0.186(12) Uani 1 1 d .
H67A H -0.1379 -0.4274 -0.8551 0.080 Uiso 1 1 calc R
H67B H -0.1026 -0.4163 -0.7473 0.080 Uiso 1 1 calc R
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'
Na Na 0.0362 0.0249 '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
C37 Nd1 N1 110.7(2) . .
C37 Nd1 N3 123.4(2) . .
N1 Nd1 N3 125.9(2) . .
C37 Nd1 N2 124.4(2) . .
N1 Nd1 N2 71.4(2) . .
N3 Nd1 N2 79.9(2) . .
C37 Nd1 C6 99.1(3) . .
N1 Nd1 C6 63.1(2) . .
N3 Nd1 C6 107.3(2) . .
N2 Nd1 C6 29.5(2) . .
C37 Nd1 N4 124.4(2) . .
N1 Nd1 N4 79.1(2) . .
N3 Nd1 N4 69.6(2) . .
N2 Nd1 N4 110.84(19) . .
C6 Nd1 N4 130.6(2) . .
C37 Nd1 C37 32.1(4) . 2
N1 Nd1 C37 142.9(2) . 2
N3 Nd1 C37 91.3(2) . 2
N2 Nd1 C37 122.6(2) . 2
C6 Nd1 C37 110.6(2) . 2
N4 Nd1 C37 118.7(2) . 2
C37 Nd1 C9 112.9(3) . .
N1 Nd1 C9 100.1(2) . .
N3 Nd1 C9 62.4(3) . .
N2 Nd1 C9 28.7(2) . .
C6 Nd1 C9 46.8(3) . .
N4 Nd1 C9 119.0(2) . .
C37 Nd1 C9 98.2(2) 2 .
C37 Nd1 C16 103.2(3) . .
N1 Nd1 C16 105.8(2) . .
N3 Nd1 C16 61.9(2) . .
N2 Nd1 C16 130.6(2) . .
C6 Nd1 C16 157.5(2) . .
N4 Nd1 C16 29.1(2) . .
C37 Nd1 C16 90.1(2) 2 .
C9 Nd1 C16 123.7(3) . .
C37 Nd1 C19 107.7(2) . .
N1 Nd1 C19 61.6(2) . .
N3 Nd1 C19 97.5(2) . .
N2 Nd1 C19 119.0(2) . .
C6 Nd1 C19 124.0(2) . .
N4 Nd1 C19 27.9(2) . .
C37 Nd1 C19 118.4(2) 2 .
C9 Nd1 C19 139.2(2) . .
C16 Nd1 C19 45.6(2) . .
C37 Nd1 C7 76.8(2) . .
N1 Nd1 C7 87.9(2) . .
N3 Nd1 C7 105.3(2) . .
N2 Nd1 C7 47.6(2) . .
C6 Nd1 C7 28.7(2) . .
N4 Nd1 C7 158.0(2) . .
C37 Nd1 C7 82.1(2) 2 .
C9 Nd1 C7 45.8(2) . .
C16 Nd1 C7 165.0(3) . .
C19 Nd1 C7 149.1(2) . .
C37 Nd1 C17 78.2(3) . .
N1 Nd1 C17 104.4(2) . .
N3 Nd1 C17 85.5(2) . .
N2 Nd1 C17 157.4(2) . .
C6 Nd1 C17 165.7(3) . .
N4 Nd1 C17 47.2(2) . .
C37 Nd1 C17 74.6(2) 2 .
C9 Nd1 C17 147.2(3) . .
C16 Nd1 C17 27.6(2) . .
C19 Nd1 C17 45.9(2) . .
C7 Nd1 C17 154.7(2) . .
C4 N1 C1 105.6(6) . .
C4 N1 Nd1 124.8(5) . .
C1 N1 Nd1 127.2(5) . .
C9 N2 C6 106.7(7) . .
C9 N2 Nd1 80.7(4) . .
C6 N2 Nd1 77.9(4) . .
C11 N3 C14 105.6(7) . .
C11 N3 Nd1 124.1(6) . .
C14 N3 Nd1 125.2(6) . .
C11 N3 Na1 83.1(4) . .
C14 N3 Na1 72.9(4) . .
Nd1 N3 Na1 90.3(2) . .
C19 N4 C16 105.1(6) . .
C19 N4 Na1 136.8(5) . .
C16 N4 Na1 113.4(5) . .
C19 N4 Nd1 79.0(4) . .
C16 N4 Nd1 77.3(4) . .
Na1 N4 Nd1 91.0(2) . .
N1 C1 C2 109.9(7) . .
N1 C1 C20 122.5(7) . .
C2 C1 C20 127.6(8) . .
C3 C2 C1 105.7(8) . .
C4 C3 C2 107.9(8) . .
C3 C4 N1 110.7(8) . .
C3 C4 C5 129.4(8) . .
N1 C4 C5 119.8(7) . .
C6 C5 C4 109.0(7) . .
C6 C5 C21 108.1(7) . .
C4 C5 C21 111.1(7) . .
C6 C5 C23 108.6(7) . .
C4 C5 C23 109.2(7) . .
C21 C5 C23 110.6(7) . .
N2 C6 C7 108.4(8) . .
N2 C6 C5 120.6(7) . .
C7 C6 C5 130.8(8) . .
N2 C6 Nd1 72.6(4) . .
C7 C6 Nd1 81.4(5) . .
C5 C6 Nd1 116.9(5) . .
C8 C7 C6 107.6(7) . .
C8 C7 Nd1 77.7(5) . .
C6 C7 Nd1 70.0(5) . .
C7 C8 C9 107.2(8) . .
C7 C8 Nd1 75.0(5) . .
C9 C8 Nd1 71.3(5) . .
N2 C9 C8 110.0(8) . .
N2 C9 C10 119.6(7) . .
C8 C9 C10 130.3(9) . .
N2 C9 Nd1 70.5(4) . .
C8 C9 Nd1 80.8(5) . .
C10 C9 Nd1 117.1(6) . .
C9 C10 C11 111.9(7) . .
C9 C10 C25 109.2(8) . .
C11 C10 C25 109.5(7) . .
C9 C10 C27 106.7(7) . .
C11 C10 C27 109.9(9) . .
C25 C10 C27 109.6(7) . .
N3 C11 C12 110.0(9) . .
N3 C11 C10 119.8(7) . .
C12 C11 C10 130.2(9) . .
N3 C11 Na1 68.4(4) . .
C12 C11 Na1 77.6(5) . .
C10 C11 Na1 120.3(6) . .
C11 C12 C13 107.8(9) . .
C11 C12 Na1 74.4(5) . .
C13 C12 Na1 70.5(6) . .
C12 C13 C14 105.8(9) . .
C12 C13 Na1 81.2(6) . .
C14 C13 Na1 69.7(5) . .
N3 C14 C13 110.7(9) . .
N3 C14 C15 119.6(7) . .
C13 C14 C15 129.1(9) . .
N3 C14 Na1 76.9(5) . .
C13 C14 Na1 80.5(5) . .
C15 C14 Na1 103.5(5) . .
C16 C15 C14 108.3(7) . .
C16 C15 C31 109.4(8) . .
C14 C15 C31 110.8(8) . .
C16 C15 C29 108.3(8) . .
C14 C15 C29 109.7(8) . .
C31 C15 C29 110.3(8) . .
C17 C16 N4 110.7(7) . .
C17 C16 C15 130.2(7) . .
N4 C16 C15 119.0(7) . .
C17 C16 Nd1 80.1(5) . .
N4 C16 Nd1 73.6(4) . .
C15 C16 Nd1 116.3(6) . .
C16 C17 C18 106.6(7) . .
C16 C17 Nd1 72.3(5) . .
C18 C17 Nd1 76.7(5) . .
C19 C18 C17 105.9(8) . .
C19 C18 Nd1 72.5(5) . .
C17 C18 Nd1 75.3(5) . .
N4 C19 C18 111.6(7) . .
N4 C19 C20 122.1(6) . .
C18 C19 C20 126.2(7) . .
N4 C19 Nd1 73.1(4) . .
C18 C19 Nd1 79.7(5) . .
C20 C19 Nd1 118.2(5) . .
C1 C20 C35 111.4(7) . .
C1 C20 C33 109.9(6) . .
C35 C20 C33 111.4(7) . .
C1 C20 C19 108.7(7) . .
C35 C20 C19 106.4(6) . .
C33 C20 C19 109.0(7) . .
C22 C21 C5 114.7(8) . .
C24 C23 C5 114.9(8) . .
C26 C25 C10 113.4(8) . .
C28 C27 C10 114.5(8) . .
C30 C29 C15 114.8(9) . .
C32 C31 C15 114.3(9) . .
C34 C33 C20 115.4(8) . .
C20 C35 C36 115.7(6) . .
C37 C37 Nd1 84.8(6) 2 .
O2 Na1 O1 86.1(3) . .
O2 Na1 N4 125.9(3) . .
O1 Na1 N4 113.8(3) . .
O2 Na1 C14 153.4(3) . .
O1 Na1 C14 106.5(3) . .
N4 Na1 C14 71.0(3) . .
O2 Na1 N3 127.8(3) . .
O1 Na1 N3 134.5(3) . .
N4 Na1 N3 73.3(2) . .
C14 Na1 N3 30.2(2) . .
O2 Na1 C13 134.1(3) . .
O1 Na1 C13 85.3(3) . .
N4 Na1 C13 98.6(3) . .
C14 Na1 C13 29.9(3) . .
N3 Na1 C13 49.7(3) . .
O2 Na1 C11 106.5(3) . .
O1 Na1 C11 124.7(3) . .
N4 Na1 C11 101.4(2) . .
C14 Na1 C11 47.0(3) . .
N3 Na1 C11 28.5(2) . .
C13 Na1 C11 47.1(3) . .
O2 Na1 C12 109.2(3) . .
O1 Na1 C12 96.8(3) . .
N4 Na1 C12 116.8(3) . .
C14 Na1 C12 47.1(3) . .
N3 Na1 C12 47.7(2) . .
C13 Na1 C12 28.3(3) . .
C11 Na1 C12 28.0(3) . .
O2 Na1 Nd1 108.5(2) . .
O1 Na1 Nd1 161.3(2) . .
N4 Na1 Nd1 48.22(16) . .
C14 Na1 Nd1 65.4(2) . .
N3 Na1 Nd1 43.69(15) . .
C13 Na1 Nd1 92.1(2) . .
C11 Na1 Nd1 63.30(17) . .
C12 Na1 Nd1 89.39(19) . .
C38 O1 C41 108.4(8) . .
C38 O1 Na1 124.6(5) . .
C41 O1 Na1 126.9(7) . .
O1 C38 C39 106.8(9) . .
C40 C39 C38 105.1(10) . .
C41 C40 C39 106.1(10) . .
O1 C41 C40 107.3(10) . .
C45 O2 C42 109.9(7) . .
C45 O2 Na1 124.1(5) . .
C42 O2 Na1 123.5(6) . .
O2 C42 C43 105.2(9) . .
C42 C43 C44 105.4(9) . .
C45 C44 C43 104.0(11) . .
O2 C45 C44 105.0(9) . .
O3 Na2 O4 168.3(4) . .
O3 Na2 O6 86.2(5) . .
O4 Na2 O6 83.0(5) . .
O3 Na2 C59 97.0(5) . .
O4 Na2 C59 94.2(5) . .
O6 Na2 C59 173.9(6) . .
O3 Na2 O5 92.8(4) . .
O4 Na2 O5 78.7(4) . .
O6 Na2 O5 66.5(4) . .
C59 Na2 O5 118.3(5) . .
O3 Na2 O7 89.3(4) . .
O4 Na2 O7 90.7(4) . .
O6 Na2 O7 67.1(5) . .
C59 Na2 O7 107.6(6) . .
O5 Na2 O7 133.4(5) . .
O3 Na2 O9 71.7(5) . .
O4 Na2 O9 117.9(5) . .
O6 Na2 O9 155.3(6) . .
C59 Na2 O9 30.07(19) . .
O5 Na2 O9 102.8(6) . .
O7 Na2 O9 121.8(7) . .
O3 Na2 O10 104.8(5) . .
O4 Na2 O10 78.1(5) . .
O6 Na2 O10 125.9(5) . .
C59 Na2 O10 58.4(5) . .
O5 Na2 O10 60.2(4) . .
O7 Na2 O10 160.7(5) . .
O9 Na2 O10 53.5(6) . .
O3 Na2 O8 99.8(4) . .
O4 Na2 O8 90.7(5) . .
O6 Na2 O8 130.3(5) . .
C59 Na2 O8 44.0(5) . .
O5 Na2 O8 159.2(5) . .
O7 Na2 O8 63.7(5) . .
O9 Na2 O8 66.3(6) . .
O10 Na2 O8 100.3(4) . .
O3 Na2 C55 85.3(6) . .
O4 Na2 C55 89.3(6) . .
O6 Na2 C55 40.0(5) . .
C59 Na2 C55 134.9(5) . .
O5 Na2 C55 106.5(5) . .
O7 Na2 C55 27.3(3) . .
O9 Na2 C55 143.4(7) . .
O10 Na2 C55 163.1(6) . .
O8 Na2 C55 91.0(5) . .
C46 O3 C49 107.8(9) . .
C46 O3 Na2 124.1(7) . .
C49 O3 Na2 125.1(8) . .
O3 C46 C47 105.6(11) . .
C48 C47 C46 106.1(13) . .
C47 C48 C49 110.1(14) . .
O3 C49 C48 105.9(12) . .
C51 O4 C50 88.6(12) . .
C51 O4 Na2 134.6(10) . .
C50 O4 Na2 135.7(9) . .
C51 C50 O4 128.2(13) 2_455 .
O4 C51 C50 130.6(16) . 2_455
C52 O5 C63 119.3(14) . .
C52 O5 Na2 107.7(11) . .
C63 O5 Na2 116.3(11) . .
O5 C52 C53 117.3(15) . .
O6 C53 C52 106.1(12) . .
C54 O6 C53 97.7(14) . .
C54 O6 Na2 121.0(12) . .
C53 O6 Na2 115.1(12) . .
O6 C54 C55 85.1(14) . .
O7 C55 C54 146(2) . .
O7 C55 Na2 62.8(15) . .
C54 C55 Na2 90.5(13) . .
C55 O7 C56 139(2) . .
C55 O7 Na2 89.9(17) . .
C56 O7 Na2 107.9(16) . .
O7 C56 C57 105.4(18) . .
O8 C57 C56 118(2) . .
C57 O8 C58 135.9(18) . .
C57 O8 Na2 108.9(14) . .
C58 O8 Na2 108.1(11) . .
O8 C58 C59 89.4(14) . .
O9 C59 C58 113(2) . .
O9 C59 Na2 77.1(14) . .
C58 C59 Na2 109.5(14) . .
C60 O9 C59 57.1(14) . .
C60 O9 C61 52.3(8) . .
C59 O9 C61 82.4(15) . .
C60 O9 Na2 122.2(16) . .
C59 O9 Na2 72.9(14) . .
C61 O9 Na2 97.2(10) . .
O9 C60 C61 80.0(15) . .
O10 C61 C60 130.3(18) . .
O10 C61 O9 97.3(14) . .
C60 C61 O9 47.6(7) . .
C62 O10 C61 124.8(16) . .
C62 O10 Na2 116.6(10) . .
C61 O10 Na2 109.3(11) . .
O10 C62 C63 112.6(15) . .
O5 C63 C62 106.5(15) . .
C64 O11 C67 104.3(16) . .
O11 C64 C65 99.2(15) . .
C66 C65 C64 121(2) . .
C65 C66 C67 97(2) . .
O11 C67 C66 110.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 C37 2.497(7) .
Nd1 N1 2.556(6) .
Nd1 N3 2.571(7) .
Nd1 N2 2.688(6) .
Nd1 C6 2.755(8) .
Nd1 N4 2.776(6) .
Nd1 C37 2.790(7) 2
Nd1 C9 2.814(8) .
Nd1 C16 2.824(8) .
Nd1 C19 2.848(8) .
Nd1 C7 2.899(8) .
Nd1 C17 2.920(9) .
N1 C4 1.379(10) .
N1 C1 1.379(10) .
N2 C9 1.372(11) .
N2 C6 1.386(11) .
N3 C11 1.374(10) .
N3 C14 1.384(11) .
N3 Na1 2.677(7) .
N4 C19 1.359(10) .
N4 C16 1.406(10) .
N4 Na1 2.433(7) .
C1 C2 1.410(11) .
C1 C20 1.511(12) .
C2 C3 1.393(13) .
C3 C4 1.367(12) .
C4 C5 1.524(12) .
C5 C6 1.518(13) .
C5 C21 1.532(12) .
C5 C23 1.534(11) .
C6 C7 1.407(12) .
C7 C8 1.376(13) .
C8 C9 1.388(11) .
C9 C10 1.508(13) .
C10 C11 1.521(13) .
C10 C25 1.544(12) .
C10 C27 1.584(13) .
C11 C12 1.390(13) .
C11 Na1 2.857(9) .
C12 C13 1.391(15) .
C12 Na1 2.897(10) .
C13 C14 1.395(12) .
C13 Na1 2.763(10) .
C14 C15 1.514(14) .
C14 Na1 2.627(9) .
C15 C16 1.508(12) .
C15 C31 1.549(12) .
C15 C29 1.558(13) .
C16 C17 1.372(12) .
C17 C18 1.422(12) .
C18 C19 1.395(11) .
C19 C20 1.566(11) .
C20 C35 1.536(11) .
C20 C33 1.548(11) .
C21 C22 1.524(15) .
C23 C24 1.525(14) .
C25 C26 1.533(16) .
C27 C28 1.518(14) .
C29 C30 1.506(15) .
C31 C32 1.534(15) .
C33 C34 1.508(12) .
C35 C36 1.551(12) .
C37 C37 1.490(17) 2
Na1 O2 2.260(7) .
Na1 O1 2.315(7) .
O1 C38 1.415(11) .
O1 C41 1.438(13) .
C38 C39 1.470(15) .
C39 C40 1.446(16) .
C40 C41 1.445(16) .
O2 C45 1.412(12) .
O2 C42 1.436(10) .
C42 C43 1.472(16) .
C43 C44 1.477(17) .
C44 C45 1.454(15) .
Na2 O3 2.293(9) .
Na2 O4 2.343(13) .
Na2 O6 2.471(15) .
Na2 C59 2.67(3) .
Na2 O5 2.678(15) .
Na2 O7 2.71(2) .
Na2 O9 2.72(2) .
Na2 O10 2.764(14) .
Na2 O8 2.77(2) .
Na2 C55 3.05(3) .
O3 C46 1.379(15) .
O3 C49 1.389(14) .
C46 C47 1.496(18) .
C47 C48 1.33(2) .
C48 C49 1.43(2) .
O4 C51 1.350(14) .
O4 C50 1.468(16) .
C50 C51 1.465(18) 2_455
C51 C50 1.465(18) 2_455
O5 C52 1.3998(13) .
O5 C63 1.3998(11) .
C52 C53 1.5000(11) .
C53 O6 1.3999(11) .
O6 C54 1.3997(11) .
C54 C55 1.4997(12) .
C55 O7 1.3998(13) .
O7 C56 1.4001(12) .
C56 C57 1.4999(13) .
C57 O8 1.3998(11) .
O8 C58 1.4000(12) .
C58 C59 1.5000(11) .
C59 O9 1.4001(11) .
O9 C60 1.3997(12) .
O9 C61 1.87(3) .
C60 C61 1.5001(11) .
C61 O10 1.4002(13) .
O10 C62 1.3998(11) .
C62 C63 1.5000(13) .
O11 C64 1.398(18) .
O11 C67 1.41(2) .
C64 C65 1.42(2) .
C65 C66 1.25(3) .
C66 C67 1.48(3) .
