# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1333

data_total

_audit_creation_method            SHELXL-97
_publ_contact_author_name         'Carlo Floriani'
_publ_contact_author_address
;
Institut de Chimie Min\'erale et Analytique
BCH # 3307
Universit\'e de Lausanne
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email        'carlo.floriani@icma.unil.ch'
_publ_contact_author_fax          '+4121 692 3905'
_publ_contact_author_phone        '+4121 692 3902'
_publ_section_title
;
The lanthanide organometallic chemistry based on the porphyrinogen
skeleton: acetylene and ethylene bridging praseodymium and neodymium
eta5:eta1:eta5:eta1-bonded to meso octaethylporphyrinogen
;
loop_
    _publ_author_name
    _publ_author_address
    'Campazzi, Elisa'
;   Institut de Chimie Min\'erale et Analytique
    BCH
    Universit\'e de Lausanne
    CH-1015 Lausanne
    Switzerland
;
    'Solari, Euro'
;   Institut de Chimie Min\'erale et Analytique
    BCH
    Universit\'e de Lausanne
    CH-1015 Lausanne
    Switzerland
;
    'Scopelliti, Rosario'
;   Institut de Chimie Min\'erale et Analytique
    BCH
    Universit\'e de Lausanne
    CH-1015 Lausanne
    Switzerland
;
    'Floriani, Carlo'
;   Institut de Chimie Min\'erale et Analytique
    BCH
    Universit\'e de Lausanne
    CH-1015 Lausanne
    Switzerland
;

data_4

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_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

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'

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    15.530(3)
_cell_length_b                    15.847(4)
_cell_length_c                    16.647(5)
_cell_angle_alpha                 113.08(3)
_cell_angle_beta                  111.51(2)
_cell_angle_gamma                 95.86(2)
_cell_volume                      3358.8(15)
_cell_formula_units_Z             1
_cell_measurement_temperature     143(2)
_cell_measurement_reflns_used     '252 spots from the first image'
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        irregular
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.31
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.17
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.323
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1420
_exptl_absorpt_coefficient_mu     0.846
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       143(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'mar345, Image Plate Detector'
_diffrn_measurement_method        '\p scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13373
_diffrn_reflns_av_R_equivalents   0.0497
_diffrn_reflns_av_sigmaI/netI     0.0651
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.46
_diffrn_reflns_theta_max          25.03
_reflns_number_total              8475
_reflns_number_gt                 6344
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'marresearch mar345, release 1.2.4'
_computing_cell_refinement        'marresearch marHKL, release 1.9.1'
_computing_data_reduction         'marresearch marHKL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL, release 5.1'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.1946P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.042(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          8475
_refine_ls_number_parameters      767
_refine_ls_number_restraints      281
_refine_ls_R_factor_all           0.1045
_refine_ls_R_factor_gt            0.0842
_refine_ls_wR_factor_ref          0.2489
_refine_ls_wR_factor_gt           0.2253
_refine_ls_goodness_of_fit_ref    1.021
_refine_ls_restrained_S_all       1.028
_refine_ls_shift/su_max           0.058
_refine_ls_shift/su_mean          0.002
_refine_diff_density_max          1.305
_refine_diff_density_min          -1.136
_refine_diff_density_rms          0.173

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 -0.09658(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_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Nd1 0.0461(4) 0.0363(3) 0.0398(3) 0.0106(2) 0.0200(2) 0.0075(2)
N1 0.051(4) 0.046(4) 0.044(3) 0.015(3) 0.026(3) 0.017(3)
N2 0.053(4) 0.042(4) 0.050(4) 0.010(3) 0.031(3) 0.002(3)
N3 0.053(4) 0.034(3) 0.053(4) 0.010(3) 0.017(3) 0.009(3)
N4 0.046(4) 0.044(4) 0.044(3) 0.017(3) 0.015(3) 0.005(3)
C1 0.048(5) 0.042(4) 0.044(4) 0.013(3) 0.017(3) 0.012(3)
C2 0.055(5) 0.054(5) 0.050(4) 0.015(4) 0.021(4) 0.017(4)
C3 0.071(6) 0.058(5) 0.045(4) 0.026(4) 0.023(4) 0.024(4)
C4 0.076(6) 0.046(4) 0.037(4) 0.018(3) 0.027(4) 0.027(4)
C5 0.071(6) 0.043(4) 0.042(4) 0.014(3) 0.030(4) 0.005(4)
C6 0.058(6) 0.047(5) 0.047(4) 0.015(4) 0.028(4) 0.005(4)
C7 0.063(6) 0.043(4) 0.043(4) 0.008(3) 0.031(4) 0.003(4)
C8 0.057(5) 0.043(4) 0.046(4) 0.004(4) 0.025(4) 0.003(4)
C9 0.053(5) 0.048(5) 0.048(4) 0.009(4) 0.024(4) 0.002(4)
C10 0.052(6) 0.054(5) 0.069(5) 0.005(4) 0.034(4) 0.007(4)
C11 0.046(5) 0.038(4) 0.062(5) 0.003(4) 0.023(4) -0.001(3)
C12 0.053(6) 0.048(5) 0.076(6) 0.005(5) 0.021(5) 0.016(4)
C13 0.060(6) 0.045(5) 0.086(7) 0.015(5) 0.017(5) 0.015(4)
C14 0.046(5) 0.041(4) 0.061(5) 0.010(4) 0.008(4) 0.005(3)
C15 0.062(6) 0.040(4) 0.055(5) 0.018(4) 0.011(4) 0.001(4)
C16 0.049(5) 0.043(4) 0.052(5) 0.022(4) 0.014(4) 0.006(4)
C17 0.056(5) 0.051(5) 0.045(4) 0.019(4) 0.011(4) 0.007(4)
C18 0.049(5) 0.053(5) 0.048(4) 0.016(4) 0.017(4) 0.007(4)
C19 0.046(5) 0.046(4) 0.046(4) 0.015(3) 0.020(3) 0.005(3)
C20 0.042(5) 0.053(5) 0.045(4) 0.015(4) 0.015(3) 0.012(3)
C21 0.080(7) 0.053(5) 0.050(5) 0.018(4) 0.025(5) 0.012(5)
C22 0.126(11) 0.060(6) 0.073(7) 0.035(5) 0.032(7) 0.023(6)
C23 0.085(7) 0.060(6) 0.049(5) 0.025(4) 0.021(4) 0.002(5)
C24 0.092(8) 0.105(9) 0.065(6) 0.043(6) 0.039(6) -0.001(6)
C25 0.075(7) 0.054(5) 0.066(6) -0.001(4) 0.039(5) 0.014(5)
C26 0.100(9) 0.105(9) 0.077(7) 0.011(6) 0.063(7) 0.027(7)
C27 0.043(6) 0.064(6) 0.100(7) 0.011(5) 0.036(5) 0.004(4)
C28 0.049(6) 0.082(8) 0.119(9) -0.008(7) 0.028(6) 0.011(5)
C29 0.074(7) 0.045(5) 0.066(6) 0.028(4) 0.006(5) 0.009(4)
C30 0.104(9) 0.063(6) 0.070(6) 0.035(5) 0.018(6) -0.005(6)
C31 0.077(7) 0.052(5) 0.059(5) 0.023(4) 0.005(5) 0.010(5)
C32 0.086(8) 0.086(8) 0.078(7) 0.038(6) -0.002(6) 0.013(6)
C33 0.043(5) 0.058(5) 0.053(4) 0.021(4) 0.021(4) 0.007(4)
C34 0.056(6) 0.062(6) 0.065(6) 0.023(5) 0.018(4) 0.004(4)
C35 0.050(5) 0.061(5) 0.052(4) 0.019(4) 0.028(4) 0.010(4)
C36 0.057(6) 0.075(6) 0.069(6) 0.026(5) 0.035(4) 0.024(5)
C37 0.070(6) 0.034(4) 0.046(4) 0.009(3) 0.032(4) 0.009(4)
Na1 0.052(2) 0.0455(17) 0.0539(18) 0.0104(14) 0.0183(14) 0.0086(14)
O1 0.073(5) 0.049(4) 0.082(4) 0.016(3) 0.036(4) 0.012(3)
C38 0.065(6) 0.058(6) 0.068(6) 0.024(5) 0.028(5) 0.011(4)
C39 0.093(9) 0.087(8) 0.114(9) 0.056(7) 0.060(7) 0.033(7)
C40 0.135(12) 0.054(6) 0.185(14) 0.050(8) 0.117(11) 0.033(7)
C41 0.104(10) 0.062(7) 0.131(11) 0.020(7) 0.066(8) 0.024(6)
O2 0.078(5) 0.057(4) 0.049(3) 0.010(3) 0.024(3) 0.029(3)
C42 0.096(8) 0.056(6) 0.061(6) 0.001(5) 0.037(5) 0.023(5)
C43 0.158(13) 0.088(9) 0.073(7) 0.025(7) 0.062(8) 0.053(9)
C44 0.107(10) 0.117(11) 0.085(8) 0.055(8) 0.056(7) 0.046(8)
C45 0.062(6) 0.063(6) 0.051(5) 0.007(4) 0.009(4) 0.010(5)
Na2 0.075(2) 0.066(2) 0.061(2) 0.0308(17) 0.0321(18) 0.0236(18)
O3 0.086(6) 0.134(7) 0.188(9) 0.127(7) 0.088(6) 0.067(5)
C46 0.100(9) 0.097(9) 0.093(8) 0.052(7) 0.050(7) 0.016(7)
C47 0.110(13) 0.118(12) 0.24(2) 0.126(14) 0.081(13) 0.052(10)
C48 0.110(14) 0.168(17) 0.31(3) 0.19(2) 0.083(15) 0.037(12)
C49 0.105(11) 0.131(12) 0.155(13) 0.092(11) 0.083(10) 0.056(9)
O4 0.192(12) 0.119(9) 0.134(9) 0.038(7) 0.088(9) 0.032(8)
C50 0.097(9) 0.057(7) 0.143(12) 0.031(7) 0.042(8) 0.009(6)
C51 0.114(11) 0.175(15) 0.072(8) 0.082(9) 0.022(7) 0.027(10)
O5 0.172(11) 0.166(10) 0.136(8) 0.091(7) 0.024(7) 0.021(8)
C52 0.224(14) 0.125(11) 0.128(10) 0.093(8) -0.031(9) -0.007(11)
C53 0.365(18) 0.139(13) 0.048(7) 0.048(8) -0.007(8) -0.008(14)
O6 0.324(15) 0.159(12) 0.116(9) 0.045(9) 0.080(9) 0.002(13)
C54 0.50(2) 0.101(12) 0.085(9) 0.017(9) 0.131(10) 0.033(17)
C55 0.391(19) 0.165(18) 0.224(18) 0.106(15) 0.190(13) 0.048(17)
O7 0.39(2) 0.257(16) 0.216(14) 0.189(12) 0.141(11) 0.080(14)
C56 0.29(2) 0.265(15) 0.336(18) 0.236(13) 0.199(13) 0.205(15)
C57 0.24(2) 0.326(18) 0.234(17) 0.213(14) 0.138(11) 0.116(13)
O8 0.225(15) 0.232(13) 0.205(14) 0.107(11) 0.122(11) 0.029(10)
C58 0.123(9) 0.216(14) 0.151(14) 0.015(12) -0.022(10) -0.108(9)
C59 0.156(12) 0.181(15) 0.155(15) 0.058(12) 0.026(12) 0.001(10)
O9 0.264(15) 0.223(17) 0.206(13) 0.115(12) 0.029(12) 0.011(12)
C60 0.259(13) 0.124(13) 0.188(13) 0.042(13) -0.009(16) -0.001(11)
C61 0.243(13) 0.179(15) 0.170(16) -0.077(13) 0.035(13) 0.074(10)
O10 0.146(9) 0.227(13) 0.172(11) 0.024(9) 0.061(8) 0.076(8)
C62 0.163(10) 0.224(13) 0.179(12) 0.152(9) 0.124(10) 0.101(10)
C63 0.129(12) 0.231(14) 0.198(14) 0.154(11) 0.059(10) 0.071(10)
O11 0.197(13) 0.111(9) 0.117(8) 0.040(7) 0.060(8) -0.030(9)
C64 0.151(16) 0.105(12) 0.174(15) 0.078(12) 0.095(13) 0.055(11)
C65 0.061(13) 0.21(3) 0.33(3) 0.14(2) 0.045(15) -0.015(13)
C66 0.14(2) 0.41(5) 0.21(2) 0.22(3) 0.098(18) 0.14(3)
C67 0.30(3) 0.156(19) 0.26(3) 0.12(2) 0.23(3) 0.14(2)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Nd1 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) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
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) . . ?

data_7

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C74 H96 N8 Na4 Pr2, 4(C6 H6)'
_chemical_formula_sum
 'C98 H120 N8 Na4 Pr2'
_chemical_formula_weight          1783.80

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'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pr'  'Pr'  -0.2180   2.8214
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Tetragonal
_symmetry_space_group_name_H-M    P4(2)/n

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y, x+1/2, z+1/2'
 'y+1/2, -x, z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y, -x-1/2, -z-1/2'
 '-y-1/2, x, -z-1/2'

_cell_length_a                    15.2320(10)
_cell_length_b                    15.2320(10)
_cell_length_c                    18.729(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4345.4(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     143(2)
_cell_measurement_reflns_used     '419 spots from the first image'
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        prismatic
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.38
_exptl_crystal_size_mid           0.31
_exptl_crystal_size_min           0.24
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.363
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1852
_exptl_absorpt_coefficient_mu     1.179
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       143(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'mar345, Image Plate Detector'
_diffrn_measurement_method        '\p scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             25123
_diffrn_reflns_av_R_equivalents   0.0398
_diffrn_reflns_av_sigmaI/netI     0.0221
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.72
_diffrn_reflns_theta_max          25.03
_reflns_number_total              3801
_reflns_number_gt                 3239
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'marresearch mar345, release 1.2.4'
_computing_cell_refinement        'marresearch marHKL, release 1.9.1'
_computing_data_reduction         'marresearch marHKL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL, release 5.1'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.4308P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0152(7)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          3801
_refine_ls_number_parameters      255
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0361
_refine_ls_R_factor_gt            0.0303
_refine_ls_wR_factor_ref          0.0971
_refine_ls_wR_factor_gt           0.0884
_refine_ls_goodness_of_fit_ref    1.133
_refine_ls_restrained_S_all       1.133
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          1.381
_refine_diff_density_min          -1.076
_refine_diff_density_rms          0.184

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
Pr1 Pr 0.2500 0.2500 0.074092(9) 0.02259(13) Uani 1 2 d S . .
Na1 Na 0.32754(6) 0.39496(6) 0.23385(5) 0.0300(2) Uani 1 1 d . . .
N1 N 0.32832(11) 0.40010(11) 0.10704(10) 0.0238(4) Uani 1 1 d . . .
N2 N 0.10988(12) 0.32163(13) 0.08616(10) 0.0240(4) Uani 1 1 d . . .
C1 C 0.39068(14) 0.36084(14) 0.06271(11) 0.0256(5) Uani 1 1 d . . .
C2 C 0.36062(14) 0.36272(14) -0.00770(12) 0.0296(5) Uani 1 1 d . . .
H2 H 0.3903 0.3399 -0.0483 0.036 Uiso 1 1 calc R . .
C3 C 0.27810(14) 0.40472(14) -0.00746(12) 0.0297(5) Uani 1 1 d . . .
H3 H 0.2417 0.4154 -0.0477 0.036 Uiso 1 1 calc R . .
C4 C 0.26005(14) 0.42766(14) 0.06314(11) 0.0248(5) Uani 1 1 d . . .
C5 C 0.17679(17) 0.47294(16) 0.09090(14) 0.0254(5) Uani 1 1 d . . .
C6 C 0.10848(13) 0.40507(13) 0.11472(11) 0.0246(5) Uani 1 1 d . . .
C7 C 0.03679(14) 0.41238(14) 0.16048(11) 0.0282(5) Uani 1 1 d . . .
H7 H 0.0198 0.4630 0.1867 0.034 Uiso 1 1 calc R . .
C8 C -0.00604(14) 0.32931(14) 0.16036(11) 0.0282(5) Uani 1 1 d . . .
H8 H -0.0570 0.3139 0.1867 0.034 Uiso 1 1 calc R . .
C9 C 0.04073(13) 0.27505(13) 0.11447(11) 0.0254(5) Uani 1 1 d . . .
C10 C 0.02404(16) 0.18082(17) 0.08989(14) 0.0266(5) Uani 1 1 d . . .
C11 C 0.19778(15) 0.53493(14) 0.15349(12) 0.0291(5) Uani 1 1 d . . .
H11A H 0.1422 0.5615 0.1703 0.035 Uiso 1 1 calc R . .
H11B H 0.2218 0.4995 0.1933 0.035 Uiso 1 1 calc R . .
C12 C 0.26244(16) 0.60864(16) 0.13680(14) 0.0396(6) Uani 1 1 d . . .
H12A H 0.3169 0.5835 0.1178 0.059 Uiso 1 1 calc R . .
H12B H 0.2753 0.6415 0.1806 0.059 Uiso 1 1 calc R . .
H12C H 0.2367 0.6483 0.1013 0.059 Uiso 1 1 calc R . .
C13 C 0.13780(15) 0.52629(15) 0.02707(12) 0.0295(5) Uani 1 1 d . . .
H13A H 0.1849 0.5635 0.0069 0.035 Uiso 1 1 calc R . .
H13B H 0.1198 0.4843 -0.0106 0.035 Uiso 1 1 calc R . .
C14 C 0.05974(16) 0.58463(15) 0.04452(13) 0.0364(6) Uani 1 1 d . . .
H14A H 0.0160 0.5507 0.0713 0.055 Uiso 1 1 calc R . .
H14B H 0.0335 0.6062 0.0001 0.055 Uiso 1 1 calc R . .
H14C H 0.0794 0.6345 0.0734 0.055 Uiso 1 1 calc R . .
C15 C -0.04141(15) 0.18260(16) 0.02558(13) 0.0335(6) Uani 1 1 d . . .
H15A H -0.0172 0.2219 -0.0117 0.040 Uiso 1 1 calc R . .
H15B H -0.0446 0.1228 0.0050 0.040 Uiso 1 1 calc R . .
C16 C -0.13421(15) 0.21279(17) 0.04311(14) 0.0415(6) Uani 1 1 d . . .
H16A H -0.1633 0.1684 0.0727 0.062 Uiso 1 1 calc R . .
H16B H -0.1673 0.2209 -0.0013 0.062 Uiso 1 1 calc R . .
H16C H -0.1317 0.2685 0.0692 0.062 Uiso 1 1 calc R . .
C17 C -0.01539(14) 0.12637(15) 0.15161(12) 0.0315(5) Uani 1 1 d . . .
H17A H 0.0264 0.1273 0.1921 0.038 Uiso 1 1 calc R . .
H17B H -0.0700 0.1555 0.1678 0.038 Uiso 1 1 calc R . .
C18 C -0.03657(17) 0.03073(15) 0.13387(15) 0.0452(6) Uani 1 1 d . . .
H18A H -0.0813 0.0287 0.0963 0.068 Uiso 1 1 calc R . .
H18B H -0.0588 0.0011 0.1767 0.068 Uiso 1 1 calc R . .
H18C H 0.0168 0.0011 0.1173 0.068 Uiso 1 1 calc R . .
C19 C 0.2500 0.2500 0.2166(2) 0.0244(8) Uani 1 2 d S . .
C20 C -0.3079(3) -0.0804(3) 0.2701(2) 0.0794(12) Uani 1 1 d . . .
H20 H -0.3234 -0.1369 0.2874 0.095 Uiso 1 1 calc R . .
C21 C -0.3307(2) -0.0547(3) 0.2006(2) 0.0810(13) Uani 1 1 d . . .
H21 H -0.3615 -0.0942 0.1703 0.097 Uiso 1 1 calc R . .
C22 C -0.3089(3) 0.0262(3) 0.17659(18) 0.0805(13) Uani 1 1 d . . .
H22 H -0.3249 0.0433 0.1296 0.097 Uiso 1 1 calc R . .
C23 C -0.2644(2) 0.0833(3) 0.21914(19) 0.0650(10) Uani 1 1 d . . .
H23 H -0.2482 0.1394 0.2014 0.078 Uiso 1 1 calc R . .
C24 C -0.2430(2) 0.0599(3) 0.28743(19) 0.0633(9) Uani 1 1 d . . .
H24 H -0.2143 0.1009 0.3177 0.076 Uiso 1 1 calc R . .
C25 C -0.2628(2) -0.0227(3) 0.31251(17) 0.0715(10) Uani 1 1 d . . .
H25 H -0.2453 -0.0396 0.3592 0.086 Uiso 1 1 calc R . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pr1 0.02291(16) 0.02400(16) 0.02088(17) 0.000 0.000 0.00238(5)
Na1 0.0330(5) 0.0300(5) 0.0270(4) -0.0006(4) -0.0010(4) -0.0020(4)
N1 0.0229(9) 0.0250(9) 0.0236(10) 0.0032(8) 0.0019(8) 0.0014(7)
N2 0.0226(10) 0.0237(10) 0.0257(10) -0.0004(8) -0.0018(7) 0.0026(7)
C1 0.0258(12) 0.0254(12) 0.0257(11) 0.0032(9) 0.0029(9) 0.0008(9)
C2 0.0340(12) 0.0310(12) 0.0238(12) 0.0015(9) 0.0062(9) 0.0035(9)
C3 0.0337(12) 0.0320(12) 0.0234(11) 0.0048(9) -0.0008(9) 0.0030(9)
C4 0.0263(12) 0.0234(11) 0.0246(11) 0.0033(9) 0.0005(9) 0.0009(9)
C5 0.0291(13) 0.0225(12) 0.0245(11) 0.0021(11) -0.0008(11) 0.0041(9)
C6 0.0254(11) 0.0244(11) 0.0241(12) 0.0008(8) -0.0021(8) 0.0051(8)
C7 0.0307(12) 0.0277(12) 0.0263(11) -0.0014(9) 0.0003(9) 0.0048(9)
C8 0.0251(11) 0.0333(12) 0.0262(11) 0.0001(9) 0.0006(9) 0.0004(9)
C9 0.0227(11) 0.0292(11) 0.0242(11) 0.0000(9) -0.0023(8) 0.0020(8)
C10 0.0232(12) 0.0301(13) 0.0266(12) -0.0022(11) -0.0037(11) 0.0008(10)
C11 0.0305(12) 0.0290(12) 0.0278(12) -0.0001(9) -0.0016(9) 0.0031(9)
C12 0.0414(14) 0.0346(13) 0.0427(15) -0.0045(11) -0.0008(11) -0.0047(10)
C13 0.0337(13) 0.0282(12) 0.0266(11) 0.0042(9) -0.0042(10) 0.0041(9)
C14 0.0402(14) 0.0344(13) 0.0345(13) 0.0039(10) -0.0037(10) 0.0105(10)
C15 0.0289(12) 0.0385(14) 0.0330(13) -0.0030(11) -0.0082(10) 0.0017(10)
C16 0.0280(13) 0.0527(16) 0.0438(15) -0.0047(12) -0.0089(11) 0.0029(11)
C17 0.0267(12) 0.0326(13) 0.0352(13) -0.0010(10) 0.0005(9) 0.0001(9)
C18 0.0439(15) 0.0350(13) 0.0566(17) 0.0016(12) 0.0036(12) -0.0071(11)
C19 0.0227(15) 0.0223(15) 0.0280(17) 0.000 0.000 0.0000(10)
C20 0.068(3) 0.087(3) 0.083(3) -0.012(3) 0.020(2) -0.018(2)
C21 0.061(2) 0.108(4) 0.073(3) -0.049(3) -0.0103(19) 0.007(2)
C22 0.077(3) 0.123(4) 0.0421(19) -0.025(2) -0.0075(18) 0.043(3)
C23 0.052(2) 0.090(3) 0.053(2) 0.0010(19) 0.0028(16) 0.0139(17)
C24 0.0511(19) 0.086(3) 0.053(2) -0.0025(18) -0.0079(15) -0.0150(17)
C25 0.074(2) 0.101(3) 0.0397(18) -0.0051(18) 0.0007(16) -0.019(2)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pr1 N2 2.4077(18) . ?
Pr1 N2 2.4077(18) 2 ?
Pr1 N1 2.6516(17) . ?
Pr1 N1 2.6516(17) 2 ?
Pr1 C19 2.670(4) . ?
Pr1 C4 2.718(2) . ?
Pr1 C4 2.718(2) 2 ?
Pr1 C1 2.736(2) . ?
Pr1 C1 2.736(2) 2 ?
Pr1 C3 2.841(2) 2 ?
Pr1 C3 2.841(2) . ?
Pr1 C2 2.852(2) 2 ?
Na1 N1 2.376(2) . ?
Na1 C19 2.5247(11) . ?
Na1 C7 2.582(2) 7_566 ?
Na1 C8 2.606(2) 7_566 ?
Na1 C19 2.6703(16) 7_566 ?
Na1 C6 3.073(2) 7_566 ?
Na1 C9 3.110(2) 7_566 ?
Na1 Na1 3.5926(14) 8_656 ?
Na1 Na1 3.5926(14) 7_566 ?
N1 C4 1.391(3) . ?
N1 C1 1.396(3) . ?
N2 C9 1.376(3) . ?
N2 C6 1.379(3) . ?
C1 C2 1.396(3) . ?
C1 C10 1.533(3) 2 ?
C2 C3 1.410(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.534(3) . ?
C5 C6 1.533(3) . ?
C5 C11 1.539(3) . ?
C5 C13 1.563(3) . ?
C6 C7 1.393(3) . ?
C6 Na1 3.073(2) 8_656 ?
C7 C8 1.424(3) . ?
C7 Na1 2.582(2) 8_656 ?
C8 C9 1.389(3) . ?
C8 Na1 2.606(2) 8_656 ?
C9 C10 1.529(3) . ?
C9 Na1 3.110(2) 8_656 ?
C10 C1 1.533(3) 2 ?
C10 C17 1.544(3) . ?
C10 C15 1.564(3) . ?
C11 C12 1.526(3) . ?
C13 C14 1.520(3) . ?
C15 C16 1.522(3) . ?
C17 C18 1.529(3) . ?
C19 C19 1.250(8) 7_566 ?
C19 Na1 2.5247(11) 2 ?
C19 Na1 2.6703(16) 8_656 ?
C19 Na1 2.6703(16) 7_566 ?
C20 C25 1.369(5) . ?
C20 C21 1.403(7) . ?
C21 C22 1.352(6) . ?
C22 C23 1.361(6) . ?
C23 C24 1.367(5) . ?
C24 C25 1.377(5) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N2 Pr1 N2 169.23(9) . 2 ?
N2 Pr1 N1 89.21(5) . . ?
N2 Pr1 N1 88.29(5) 2 . ?
N2 Pr1 N1 88.29(5) . 2 ?
N2 Pr1 N1 89.21(5) 2 2 ?
N1 Pr1 N1 153.09(8) . 2 ?
N2 Pr1 C19 84.61(5) . . ?
N2 Pr1 C19 84.61(5) 2 . ?
N1 Pr1 C19 76.54(4) . . ?
N1 Pr1 C19 76.54(4) 2 . ?
N2 Pr1 C4 66.79(7) . . ?
N2 Pr1 C4 114.10(7) 2 . ?
N1 Pr1 C4 29.98(6) . . ?
N1 Pr1 C4 154.33(6) 2 . ?
C19 Pr1 C4 94.33(4) . . ?
N2 Pr1 C4 114.10(7) . 2 ?
N2 Pr1 C4 66.79(7) 2 2 ?
N1 Pr1 C4 154.33(6) . 2 ?
N1 Pr1 C4 29.98(6) 2 2 ?
C19 Pr1 C4 94.33(4) . 2 ?
C4 Pr1 C4 171.35(9) . 2 ?
N2 Pr1 C1 114.95(7) . . ?
N2 Pr1 C1 65.97(7) 2 . ?
N1 Pr1 C1 29.98(6) . . ?
N1 Pr1 C1 154.48(6) 2 . ?
C19 Pr1 C1 94.47(5) . . ?
C4 Pr1 C1 48.38(6) . . ?
C4 Pr1 C1 130.73(6) 2 . ?
N2 Pr1 C1 65.97(7) . 2 ?
N2 Pr1 C1 114.95(7) 2 2 ?
N1 Pr1 C1 154.48(6) . 2 ?
N1 Pr1 C1 29.98(6) 2 2 ?
C19 Pr1 C1 94.47(5) . 2 ?
C4 Pr1 C1 130.73(6) . 2 ?
C4 Pr1 C1 48.38(6) 2 2 ?
C1 Pr1 C1 171.07(9) . 2 ?
N2 Pr1 C3 107.03(6) . 2 ?
N2 Pr1 C3 78.93(6) 2 2 ?
N1 Pr1 C3 155.26(6) . 2 ?
N1 Pr1 C3 48.86(6) 2 2 ?
C19 Pr1 C3 122.52(4) . 2 ?
C4 Pr1 C3 142.54(6) . 2 ?
C4 Pr1 C3 28.96(6) 2 2 ?
C1 Pr1 C3 126.01(6) . 2 ?
C1 Pr1 C3 47.80(6) 2 2 ?
N2 Pr1 C3 78.93(6) . . ?
N2 Pr1 C3 107.03(6) 2 . ?
N1 Pr1 C3 48.86(6) . . ?
N1 Pr1 C3 155.26(6) 2 . ?
C19 Pr1 C3 122.52(4) . . ?
C4 Pr1 C3 28.96(6) . . ?
C4 Pr1 C3 142.54(6) 2 . ?
C1 Pr1 C3 47.80(6) . . ?
C1 Pr1 C3 126.01(6) 2 . ?
C3 Pr1 C3 114.95(9) 2 . ?
N2 Pr1 C2 78.44(6) . 2 ?
N2 Pr1 C2 107.54(6) 2 2 ?
N1 Pr1 C2 155.49(6) . 2 ?
N1 Pr1 C2 48.71(6) 2 2 ?
C19 Pr1 C2 122.49(4) . 2 ?
C4 Pr1 C2 126.31(6) . 2 ?
C4 Pr1 C2 47.69(6) 2 2 ?
C1 Pr1 C2 142.40(7) . 2 ?
C1 Pr1 C2 28.84(6) 2 2 ?
C3 Pr1 C2 28.69(6) 2 2 ?
C3 Pr1 C2 107.44(6) . 2 ?
N1 Na1 C19 84.46(10) . . ?
N1 Na1 C7 138.62(7) . 7_566 ?
C19 Na1 C7 133.16(10) . 7_566 ?
N1 Na1 C8 137.61(7) . 7_566 ?
C19 Na1 C8 132.05(10) . 7_566 ?
C7 Na1 C8 31.85(7) 7_566 7_566 ?
N1 Na1 C19 112.12(10) . 7_566 ?
C19 Na1 C19 27.66(16) . 7_566 ?
C7 Na1 C19 106.74(10) 7_566 7_566 ?
C8 Na1 C19 106.10(9) 7_566 7_566 ?
N1 Na1 C6 157.10(7) . 7_566 ?
C19 Na1 C6 106.42(9) . 7_566 ?
C7 Na1 C6 26.75(6) 7_566 7_566 ?
C8 Na1 C6 45.99(6) 7_566 7_566 ?
C19 Na1 C6 80.52(9) 7_566 7_566 ?
N1 Na1 C9 154.69(7) . 7_566 ?
C19 Na1 C9 105.78(9) . 7_566 ?
C7 Na1 C9 45.70(6) 7_566 7_566 ?
C8 Na1 C9 26.28(6) 7_566 7_566 ?
C19 Na1 C9 80.18(8) 7_566 7_566 ?
C6 Na1 C9 42.34(6) 7_566 7_566 ?
N1 Na1 Na1 100.51(6) . 8_656 ?
C19 Na1 Na1 47.95(3) . 8_656 ?
C7 Na1 Na1 117.26(7) 7_566 8_656 ?
C8 Na1 Na1 93.86(6) 7_566 8_656 ?
C19 Na1 Na1 44.593(12) 7_566 8_656 ?
C6 Na1 Na1 101.67(5) 7_566 8_656 ?
C9 Na1 Na1 72.16(5) 7_566 8_656 ?
N1 Na1 Na1 101.42(6) . 7_566 ?
C19 Na1 Na1 47.95(3) . 7_566 ?
C7 Na1 Na1 96.18(6) 7_566 7_566 ?
C8 Na1 Na1 118.79(7) 7_566 7_566 ?
C19 Na1 Na1 44.593(12) 7_566 7_566 ?
C6 Na1 Na1 73.66(5) 7_566 7_566 ?
C9 Na1 Na1 102.52(5) 7_566 7_566 ?
Na1 Na1 Na1 88.374(10) 8_656 7_566 ?
N1 Na1 Pr1 41.73(4) . . ?
C19 Na1 Pr1 42.74(9) . . ?
C7 Na1 Pr1 165.27(6) 7_566 . ?
C8 Na1 Pr1 162.51(6) 7_566 . ?
C19 Na1 Pr1 70.40(8) 7_566 . ?
C6 Na1 Pr1 144.54(5) 7_566 . ?
C9 Na1 Pr1 143.23(5) 7_566 . ?
Na1 Na1 Pr1 71.45(2) 8_656 . ?
Na1 Na1 Pr1 71.45(2) 7_566 . ?
C4 N1 C1 106.65(18) . . ?
C4 N1 Na1 126.67(14) . . ?
C1 N1 Na1 125.70(14) . . ?
C4 N1 Pr1 77.66(12) . . ?
C1 N1 Pr1 78.37(12) . . ?
Na1 N1 Pr1 101.65(6) . . ?
C9 N2 C6 108.29(17) . . ?
C9 N2 Pr1 118.75(14) . . ?
C6 N2 Pr1 117.89(14) . . ?
N1 C1 C2 109.25(19) . . ?
N1 C1 C10 123.8(2) . 2 ?
C2 C1 C10 126.9(2) . 2 ?
N1 C1 Pr1 71.65(11) . . ?
C2 C1 Pr1 80.18(13) . . ?
C10 C1 Pr1 112.48(14) 2 . ?
C1 C2 C3 107.37(19) . . ?
C1 C2 Pr1 70.98(12) . . ?
C3 C2 Pr1 75.22(12) . . ?
C4 C3 C2 106.99(19) . . ?
C4 C3 Pr1 70.64(12) . . ?
C2 C3 Pr1 76.09(12) . . ?
N1 C4 C3 109.72(19) . . ?
N1 C4 C5 123.60(19) . . ?
C3 C4 C5 126.6(2) . . ?
N1 C4 Pr1 72.36(11) . . ?
C3 C4 Pr1 80.40(13) . . ?
C5 C4 Pr1 112.04(14) . . ?
C6 C5 C4 110.89(19) . . ?
C6 C5 C11 109.5(2) . . ?
C4 C5 C11 111.2(2) . . ?
C6 C5 C13 108.38(19) . . ?
C4 C5 C13 106.78(19) . . ?
C11 C5 C13 110.03(19) . . ?
N2 C6 C7 108.94(18) . . ?
N2 C6 C5 119.87(19) . . ?
C7 C6 C5 131.10(19) . . ?
N2 C6 Na1 90.24(12) . 8_656 ?
C7 C6 Na1 56.59(11) . 8_656 ?
C5 C6 Na1 122.64(14) . 8_656 ?
C6 C7 C8 106.70(18) . . ?
C6 C7 Na1 96.66(13) . 8_656 ?
C8 C7 Na1 74.98(12) . 8_656 ?
C9 C8 C7 107.14(19) . . ?
C9 C8 Na1 97.54(14) . 8_656 ?
C7 C8 Na1 73.17(12) . 8_656 ?
N2 C9 C8 108.92(18) . . ?
N2 C9 C10 119.69(19) . . ?
C8 C9 C10 131.3(2) . . ?
N2 C9 Na1 88.76(12) . 8_656 ?
C8 C9 Na1 56.17(11) . 8_656 ?
C10 C9 Na1 124.68(14) . 8_656 ?
C9 C10 C1 110.36(19) . 2 ?
C9 C10 C17 110.1(2) . . ?
C1 C10 C17 110.8(2) 2 . ?
C9 C10 C15 108.8(2) . . ?
C1 C10 C15 107.0(2) 2 . ?
C17 C10 C15 109.7(2) . . ?
C12 C11 C5 115.45(19) . . ?
C14 C13 C5 115.90(19) . . ?
C16 C15 C10 115.5(2) . . ?
C18 C17 C10 115.5(2) . . ?
C19 C19 Na1 82.66(9) 7_566 . ?
C19 C19 Na1 82.66(9) 7_566 2 ?
Na1 C19 Na1 165.33(18) . 2 ?
C19 C19 Pr1 180.0 7_566 . ?
Na1 C19 Pr1 97.34(9) . . ?
Na1 C19 Pr1 97.34(9) 2 . ?
C19 C19 Na1 69.68(8) 7_566 8_656 ?
Na1 C19 Na1 87.46(4) . 8_656 ?
Na1 C19 Na1 87.46(4) 2 8_656 ?
Pr1 C19 Na1 110.32(8) . 8_656 ?
C19 C19 Na1 69.68(8) 7_566 7_566 ?
Na1 C19 Na1 87.46(4) . 7_566 ?
Na1 C19 Na1 87.46(4) 2 7_566 ?
Pr1 C19 Na1 110.32(8) . 7_566 ?
Na1 C19 Na1 139.35(16) 8_656 7_566 ?
C25 C20 C21 118.9(4) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 120.6(4) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C25 120.3(3) . . ?
C20 C25 C24 119.9(4) . . ?