# Copyright The Royal Society of Chemistry, 1998

data_fcj1 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C38 H48 Cl3 N10 Nd O12' 
_chemical_formula_weight          1087.45 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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           'Orthorhombic'
_symmetry_space_group_name_H-M   'Pbca '
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
 
_cell_length_a                    17.139(4) 
_cell_length_b                    20.840(4) 
_cell_length_c                    24.965(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      8916.8(32) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used      13
_cell_measurement_theta_min        5.22
_cell_measurement_theta_max        9.16

_exptl_crystal_description        prism 
_exptl_crystal_colour             dark-yellow 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.32 
_exptl_crystal_size_min           0.26 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.620 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              4424 
_exptl_absorpt_coefficient_mu     1.416 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_standards_number            3
_diffrn_standards_interval_count   97
_diffrn_standards_decay_%        15.75
_diffrn_reflns_number             9316 
_diffrn_reflns_av_R_equivalents   0.0969 
_diffrn_reflns_av_sigmaI/netI     0.3336 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -1 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          1.95 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              7840 
_reflns_number_observed           2309 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection      'Siemens XSCANS'
_computing_cell_refinement      'Siemens XSCANS'
_computing_data_reduction       'Siemens SHELXTL'
_computing_structure_solution   'Siemens SHELXTL'
_computing_structure_refinement 'Siemens SHELXTL'
_computing_molecular_graphics   'Siemens SHELXTL'
_computing_publication_material 'Siemens SHELXTL'
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 42 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0000P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7798 
_refine_ls_number_parameters      622 
_refine_ls_number_restraints      16 
_refine_ls_R_factor_all           0.2695 
_refine_ls_R_factor_obs           0.0768 
_refine_ls_wR_factor_all          0.2248 
_refine_ls_wR_factor_obs          0.1370 
_refine_ls_goodness_of_fit_all    0.945 
_refine_ls_goodness_of_fit_obs    1.391 
_refine_ls_restrained_S_all       1.180 
_refine_ls_restrained_S_obs       1.414 
_refine_ls_shift/esd_max          1.956 
_refine_ls_shift/esd_mean         0.092 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Nd1 Nd 0.701688(10) 1.091020(9) 0.066480(7) 0.04681(5) Uani 1 d . . 
Cl1 Cl 0.55946(7) 1.32359(5) 0.29063(4) 0.0943(4) Uani 1 d . . 
Cl2 Cl 1.12737(5) 1.13430(5) -0.05145(4) 0.0906(4) Uani 1 d . . 
Cl3 Cl 0.57716(6) 0.74754(4) 0.10322(4) 0.0804(4) Uani 1 d . . 
O1 O 0.72764(9) 1.16248(9) 0.13597(8) 0.0459(7) Uani 1 d . . 
O2 O 0.84301(9) 1.08370(9) 0.07208(9) 0.0532(7) Uani 1 d . . 
H2C H 0.85698(9) 1.06766(9) 0.10549(9) 0.064 Uiso 1 calc R . 
O3 O 0.74060(10) 0.99353(9) 0.11192(7) 0.0468(7) Uani 1 d . . 
O4 O 0.60611(12) 1.06644(11) 0.14750(8) 0.0726(9) Uani 1 d . . 
O5 O 0.57687(11) 1.02249(10) 0.07324(8) 0.0661(8) Uani 1 d . . 
O6 O 0.50894(13) 0.9967(2) 0.14567(10) 0.1280(13) Uani 1 d . . 
O1W O 0.8113(2) 1.0588(2) 0.15739(13) 0.189(2) Uani 1 d . . 
H1WC H 0.8253(2) 1.0937(2) 0.17213(13) 0.227 Uiso 1 d R . 
H1WA H 0.8519(2) 1.0384(2) 0.14784(13) 0.227 Uiso 1 d R . 
H1WB H 0.7846(2) 1.0364(2) 0.17918(13) 0.227 Uiso 1 d R . 
N1 N 0.62690(13) 1.11177(13) -0.02927(9) 0.0572(10) Uani 1 d . . 
N2 N 0.59222(12) 1.17625(12) 0.06936(10) 0.0535(9) Uani 1 d . . 
N3 N 0.84544(13) 1.16391(13) 0.20198(10) 0.0565(10) Uani 1 d . . 
N4 N 0.8921(2) 1.02904(13) 0.24418(9) 0.0790(11) Uani 1 d . . 
N5 N 0.76904(12) 1.16858(12) 0.00133(8) 0.0460(9) Uani 1 d . . 
N6 N 0.92375(15) 0.99557(12) 0.12810(10) 0.0572(10) Uani 1 d . . 
N7 N 0.71057(15) 0.99956(10) -0.00069(8) 0.0499(9) Uani 1 d . . 
N8 N 0.7373(2) 0.98629(13) 0.21878(10) 0.0705(11) Uani 1 d . . 
N9 N 0.5593(2) 1.02733(14) 0.12343(10) 0.0785(12) Uani 1 d . . 
C1 C 0.54419(15) 1.1246(2) -0.01573(12) 0.0630(13) Uani 1 d . . 
H1A H 0.52153(15) 1.0872(2) 0.00128(12) 0.076 Uiso 1 calc R . 
H1B H 0.51499(15) 1.1335(2) -0.04818(12) 0.076 Uiso 1 calc R . 
C2 C 0.5390(2) 1.1829(2) 0.02260(12) 0.0652(13) Uani 1 d . . 
H2A H 0.5521(2) 1.2216(2) 0.00307(12) 0.078 Uiso 1 calc R . 
H2B H 0.4857(2) 1.1871(2) 0.03531(12) 0.078 Uiso 1 calc R . 
C3 C 0.5696(2) 1.2070(2) 0.10965(12) 0.0625(13) Uani 1 d . . 
H3A H 0.5190(2) 1.2229(2) 0.10810(12) 0.075 Uiso 1 calc R . 
C4 C 0.6137(2) 1.22123(14) 0.15972(12) 0.0450(11) Uani 1 d . . 
C5 C 0.5750(2) 1.25902(14) 0.19596(12) 0.0606(13) Uani 1 d . . 
H5A H 0.5253(2) 1.27365(14) 0.18743(12) 0.073 Uiso 1 calc R . 
C6 C 0.6064(2) 1.2759(2) 0.24370(13) 0.0651(14) Uani 1 d . . 
C7 C 0.6838(2) 1.25970(14) 0.25536(11) 0.0612(13) Uani 1 d . . 
H7A H 0.7080(2) 1.27444(14) 0.28635(11) 0.073 Uiso 1 calc R . 
C8 C 0.7252(2) 1.21904(15) 0.21743(11) 0.0548(12) Uani 1 d . . 
C9 C 0.6910(2) 1.19816(14) 0.16762(11) 0.0446(10) Uani 1 d . . 
C10 C 0.8040(2) 1.20018(14) 0.23142(12) 0.0567(12) Uani 1 d . . 
H10A H 0.8251(2) 1.21525(14) 0.26334(12) 0.068 Uiso 1 calc R . 
C11 C 0.9239(2) 1.14782(15) 0.22037(13) 0.0785(15) Uani 1 d . . 
H11A H 0.9480(2) 1.18560(15) 0.23593(13) 0.094 Uiso 1 calc R . 
H11B H 0.9554(2) 1.13452(15) 0.19002(13) 0.094 Uiso 1 calc R . 
C12 C 0.9223(2) 1.0954(2) 0.26090(13) 0.097(2) Uani 1 d . . 
H12A H 0.8907(2) 1.1099(2) 0.29073(13) 0.116 Uiso 1 calc R . 
H12B H 0.9750(2) 1.0899(2) 0.27429(13) 0.116 Uiso 1 calc R . 
C13 C 0.6620(2) 1.16900(14) -0.05868(12) 0.0688(13) Uani 1 d . . 
H13A H 0.6927(2) 1.15323(14) -0.08856(12) 0.083 Uiso 1 calc R . 
H13B H 0.6199(2) 1.19471(14) -0.07326(12) 0.083 Uiso 1 calc R . 
C14 C 0.7116(2) 1.21037(13) -0.02554(14) 0.0658(13) Uani 1 d . . 
H14A H 0.6804(2) 1.23292(13) 0.00079(14) 0.079 Uiso 1 calc R . 
H14B H 0.7381(2) 1.24181(13) -0.04771(14) 0.079 Uiso 1 calc R . 
C15 C 0.8367(2) 1.17432(14) -0.01769(11) 0.0471(11) Uani 1 d . . 
H15A H 0.8434(2) 1.20410(14) -0.04504(11) 0.056 Uiso 1 calc R . 
C16 C 0.9057(2) 1.13828(14) -0.00060(12) 0.0448(11) Uani 1 d . . 
C17 C 0.9748(2) 1.1482(2) -0.02690(13) 0.0677(13) Uani 1 d . . 
H17A H 0.9765(2) 1.1785(2) -0.05418(13) 0.081 Uiso 1 calc R . 
C18 C 1.0412(2) 1.1151(2) -0.01448(12) 0.0633(13) Uani 1 d . . 
C19 C 1.0434(2) 1.07331(14) 0.02435(11) 0.0553(12) Uani 1 d . . 
H19A H 1.0901(2) 1.05298(14) 0.03279(11) 0.066 Uiso 1 calc R . 
C20 C 0.9754(2) 1.05890(14) 0.05350(11) 0.0492(11) Uani 1 d . . 
C21 C 0.9058(2) 1.09466(14) 0.04410(11) 0.0473(10) Uani 1 d . . 
C22 C 0.9794(2) 1.0154(2) 0.09854(12) 0.0773(15) Uani 1 d . . 
H22A H 1.0288(2) 0.9999(2) 0.10700(12) 0.093 Uiso 1 calc R . 
C23 C 0.9342(2) 0.9532(2) 0.17372(11) 0.0742(14) Uani 1 d . . 
H23A H 0.9729(2) 0.9209(2) 0.16507(11) 0.089 Uiso 1 calc R . 
H23B H 0.8854(2) 0.9314(2) 0.18124(11) 0.089 Uiso 1 calc R . 
C24 C 0.9605(2) 0.9907(2) 0.22407(12) 0.087(2) Uani 1 d . . 
H24A H 0.9780(2) 0.9611(2) 0.25152(12) 0.104 Uiso 1 calc R . 
H24B H 1.0034(2) 1.0191(2) 0.21515(12) 0.104 Uiso 1 calc R . 
C25 C 0.6288(2) 1.05218(15) -0.06218(12) 0.0673(13) Uani 1 d . . 
H25A H 0.6195(2) 1.06252(15) -0.09952(12) 0.081 Uiso 1 calc R . 
H25B H 0.5883(2) 1.02289(15) -0.05037(12) 0.081 Uiso 1 calc R . 
C26 C 0.7093(2) 1.02065(13) -0.05581(11) 0.0582(11) Uani 1 d . . 
H26A H 0.7150(2) 0.98459(13) -0.08007(11) 0.070 Uiso 1 calc R . 
H26B H 0.7507(2) 1.05126(13) -0.06270(11) 0.070 Uiso 1 calc R . 
C27 C 0.7004(2) 0.94102(14) 0.00878(10) 0.0476(10) Uani 1 d . . 
H27A H 0.7003(2) 0.91469(14) -0.02129(10) 0.057 Uiso 1 calc R . 
C28 C 0.68828(14) 0.90656(13) 0.06151(10) 0.0404(8) Uani 1 d . . 
C29 C 0.6546(2) 0.84846(14) 0.06126(12) 0.0555(11) Uani 1 d . . 
H29A H 0.6474(2) 0.82826(14) 0.02842(12) 0.067 Uiso 1 calc R . 
C30 C 0.6302(2) 0.81712(15) 0.10642(12) 0.0472(11) Uani 1 d . . 
C31 C 0.6447(2) 0.84305(15) 0.15206(13) 0.0606(13) Uani 1 d . . 
H31A H 0.6278(2) 0.82237(15) 0.18296(13) 0.073 Uiso 1 calc R . 
C32 C 0.6861(2) 0.90292(14) 0.15722(11) 0.0465(10) Uani 1 d . . 
C33 C 0.7101(2) 0.93776(12) 0.11048(10) 0.0357(9) Uani 1 d . . 
C34 C 0.7061(2) 0.9331(2) 0.21013(11) 0.0684(13) Uani 1 d . . 
H34A H 0.6937(2) 0.9091(2) 0.24034(11) 0.082 Uiso 1 calc R . 
C35 C 0.7639(2) 1.01023(14) 0.27135(12) 0.0734(15) Uani 1 d . . 
H35A H 0.7315(2) 0.99199(14) 0.29934(12) 0.088 Uiso 1 calc R . 
H35B H 0.7581(2) 1.05651(14) 0.27253(12) 0.088 Uiso 1 calc R . 
C36 C 0.8463(2) 0.9932(2) 0.28136(12) 0.087(2) Uani 1 d . . 
H36A H 0.8608(2) 1.0041(2) 0.31781(12) 0.105 Uiso 1 calc R . 
H36B H 0.8543(2) 0.9476(2) 0.27614(12) 0.105 Uiso 1 calc R . 
N10 N 0.64085(8) 0.85168(7) 0.33513(6) 0.0969(14) Uani 1 d D . 
O7 O 0.71491(11) 0.8618(2) 0.33316(14) 0.132(2) Uani 0.70 d PD 1 
O8 O 0.6073(2) 0.88554(14) 0.37024(10) 0.173(2) Uani 0.70 d PD 1 
O9 O 0.6038(2) 0.8392(2) 0.29309(9) 0.175(3) Uani 0.70 d PD 1 
O7' O 0.5953(2) 0.80765(12) 0.3517(2) 0.088(3) Uani 0.30 d PD 2 
O8' O 0.69964(14) 0.8331(2) 0.30790(15) 0.217(7) Uani 0.30 d PD 2 
O9' O 0.6285(3) 0.91025(10) 0.3435(2) 0.096(3) Uani 0.30 d PD 2 
O13 O 0.65204(12) 0.67366(10) 0.39643(8) 0.183(2) Uani 1 d D . 
H13C H 0.62004(12) 0.64480(10) 0.40624(8) 0.219 Uiso 0.50 d PR 1 
H13D H 0.67337(12) 0.69159(10) 0.42328(8) 0.219 Uiso 0.50 d PR 2 
C37 C 0.6192(3) 0.7205(2) 0.35602(13) 0.112(4) Uani 0.50 d PD 1 
H37A H 0.5773(3) 0.7444(2) 0.37199(13) 0.169 Uiso 0.50 d PR 1 
H37B H 0.6595(3) 0.7494(2) 0.34467(13) 0.169 Uiso 0.50 d PR 1 
H37C H 0.5998(3) 0.6971(2) 0.32563(13) 0.169 Uiso 0.50 d PR 1 
C37' C 0.7096(2) 0.6509(2) 0.35351(12) 0.068(3) Uani 0.50 d PD 2 
H37D H 0.7426(2) 0.6179(2) 0.36793(12) 0.102 Uiso 0.50 d PR 2 
H37E H 0.6814(2) 0.6343(2) 0.32330(12) 0.102 Uiso 0.50 d PR 2 
H37F H 0.7410(2) 0.6866(2) 0.34235(12) 0.102 Uiso 0.50 d PR 2 
O14 O 0.84187(10) 0.62955(8) 0.36715(8) 0.0893(10) Uani 1 d D . 
H14C H 0.79606(10) 0.63662(8) 0.35552(8) 0.107 Uiso 0.60 d PR 3 
H14D H 0.84163(10) 0.60479(8) 0.39421(8) 0.107 Uiso 0.40 d PR 4 
C38 C 0.8911(2) 0.68756(13) 0.3733(3) 0.106(4) Uani 0.50 d PD 3 
H38A H 0.8697(2) 0.71467(13) 0.4007(3) 0.159 Uiso 0.60 d PR 3 
H38B H 0.9431(2) 0.67508(13) 0.3830(3) 0.159 Uiso 0.60 d PR 3 
H38C H 0.8924(2) 0.71051(13) 0.3400(3) 0.159 Uiso 0.60 d PR 3 
C38' C 0.8997(2) 0.6129(3) 0.32501(13) 0.133(4) Uani 0.50 d PD 4 
H38D H 0.8861(2) 0.5723(3) 0.30931(13) 0.199 Uiso 0.40 d PR 4 
H38E H 0.8999(2) 0.6454(3) 0.29779(13) 0.199 Uiso 0.40 d PR 4 
H38F H 0.9506(2) 0.6100(3) 0.34086(13) 0.199 Uiso 0.40 d PR 4 
 
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 0.04093(7) 0.06350(9) 0.03600(7) 0.00045(13) -0.00117(12) 0.00522(14) 
Cl1 0.1216(9) 0.0895(8) 0.0718(6) -0.0173(7) 0.0284(7) 0.0172(8) 
Cl2 0.0511(5) 0.1034(8) 0.1173(9) -0.0163(7) 0.0262(6) -0.0075(6) 
Cl3 0.0869(7) 0.0628(7) 0.0916(7) -0.0012(6) -0.0109(7) -0.0170(6) 
O1 0.0222(11) 0.0483(12) 0.0671(13) -0.0012(13) -0.0039(10) 0.0165(11) 
O2 0.0202(8) 0.0641(13) 0.0752(13) 0.021(2) 0.0024(12) 0.0137(12) 
O3 0.0440(12) 0.0552(13) 0.0412(11) -0.0096(12) -0.0131(11) 0.0057(12) 
O4 0.0480(13) 0.118(2) 0.0519(13) -0.0154(15) 0.0089(12) 0.014(2) 
O5 0.0439(12) 0.094(2) 0.0605(13) -0.0337(15) 0.0017(13) -0.0053(13) 
O6 0.069(2) 0.208(3) 0.107(2) -0.018(2) 0.044(2) -0.046(2) 
O1W 0.172(3) 0.216(4) 0.180(3) 0.000(3) -0.008(3) 0.007(3) 
N1 0.0304(13) 0.115(2) 0.0260(13) -0.007(2) -0.0031(12) 0.011(2) 
N2 0.0314(13) 0.096(2) 0.0332(13) -0.003(2) -0.001(2) 0.0100(15) 
N3 0.0362(15) 0.081(2) 0.053(2) 0.011(2) -0.0188(14) -0.004(2) 
N4 0.118(2) 0.058(2) 0.061(2) -0.020(2) -0.072(2) 0.030(2) 
N5 0.0243(13) 0.082(2) 0.0319(13) 0.0228(15) -0.0025(12) 0.0034(15) 
N6 0.074(2) 0.035(2) 0.063(2) -0.006(2) -0.014(2) -0.006(2) 
N7 0.058(2) 0.056(2) 0.0357(13) 0.0102(14) 0.003(2) 0.001(2) 
N8 0.090(2) 0.062(2) 0.059(2) -0.011(2) 0.005(2) -0.027(2) 
N9 0.058(2) 0.106(2) 0.071(2) -0.040(2) -0.035(2) 0.022(2) 
C1 0.014(2) 0.106(3) 0.069(2) 0.019(2) -0.001(2) 0.015(2) 
C2 0.032(2) 0.103(3) 0.061(2) -0.004(2) 0.004(2) 0.036(2) 
C3 0.048(2) 0.075(3) 0.065(2) -0.019(2) 0.010(2) 0.010(2) 
C4 0.041(2) 0.033(2) 0.062(2) 0.003(2) 0.010(2) -0.006(2) 
C5 0.063(2) 0.035(2) 0.084(3) -0.018(2) 0.022(2) -0.012(2) 
C6 0.088(3) 0.034(2) 0.073(2) -0.001(2) -0.006(2) 0.023(2) 
C7 0.109(3) 0.055(2) 0.019(2) -0.006(2) -0.008(2) -0.020(2) 
C8 0.062(2) 0.057(2) 0.046(2) 0.018(2) 0.009(2) -0.020(2) 
C9 0.039(2) 0.044(2) 0.050(2) 0.008(2) 0.000(2) -0.001(2) 
C10 0.058(2) 0.063(2) 0.049(2) 0.006(2) -0.016(2) 0.000(2) 
C11 0.141(3) 0.033(2) 0.061(2) -0.004(2) -0.046(2) 0.013(3) 
C12 0.111(3) 0.106(3) 0.073(2) -0.004(3) -0.038(2) 0.026(3) 
C13 0.079(2) 0.090(2) 0.038(2) 0.016(2) 0.009(2) 0.041(2) 
C14 0.057(2) 0.049(2) 0.091(2) -0.007(2) 0.005(2) -0.011(2) 
C15 0.059(2) 0.052(2) 0.030(2) 0.016(2) 0.004(2) 0.001(2) 
C16 0.045(2) 0.040(2) 0.049(2) 0.009(2) 0.008(2) 0.009(2) 
C17 0.063(2) 0.081(3) 0.059(2) 0.014(2) 0.032(2) -0.006(2) 
C18 0.061(2) 0.070(3) 0.058(2) 0.003(2) 0.017(2) 0.017(2) 
C19 0.032(2) 0.071(3) 0.063(2) -0.020(2) -0.009(2) 0.009(2) 
C20 0.026(2) 0.064(2) 0.057(2) -0.017(2) -0.019(2) 0.003(2) 
C21 0.052(2) 0.022(2) 0.067(2) -0.030(2) -0.030(2) 0.005(2) 
C22 0.050(2) 0.099(3) 0.082(2) 0.005(3) -0.032(2) -0.002(2) 
C23 0.094(3) 0.060(2) 0.069(2) 0.014(2) 0.006(2) 0.041(2) 
C24 0.127(3) 0.067(3) 0.066(2) 0.017(2) -0.048(2) 0.005(3) 
C25 0.095(3) 0.083(2) 0.024(2) 0.003(2) -0.005(2) -0.008(2) 
C26 0.067(2) 0.054(2) 0.053(2) -0.004(2) 0.000(2) 0.012(2) 
C27 0.0208(13) 0.088(2) 0.0336(15) -0.011(2) -0.001(2) 0.006(2) 
C28 0.037(2) 0.0470(15) 0.0368(14) -0.014(2) 0.011(2) 0.008(2) 
C29 0.036(2) 0.096(2) 0.034(2) -0.013(2) 0.003(2) 0.013(2) 
C30 0.039(2) 0.051(2) 0.051(2) -0.007(2) -0.002(2) 0.007(2) 
C31 0.047(2) 0.063(2) 0.071(2) 0.014(2) 0.008(2) 0.006(2) 
C32 0.044(2) 0.043(2) 0.052(2) 0.005(2) -0.010(2) 0.009(2) 
C33 0.038(2) 0.0241(15) 0.045(2) -0.0019(14) 0.012(2) -0.001(2) 
C34 0.076(2) 0.089(3) 0.040(2) 0.033(2) -0.021(2) 0.002(3) 
C35 0.150(4) 0.029(2) 0.041(2) -0.016(2) 0.008(2) -0.018(2) 
C36 0.115(3) 0.112(3) 0.036(2) 0.017(2) -0.033(2) 0.028(3) 
N10 0.069(2) 0.185(3) 0.0365(15) -0.012(2) 0.0441(15) 0.000(2) 
O7 0.142(3) 0.158(4) 0.095(3) -0.010(3) -0.006(3) 0.005(4) 
O8 0.177(4) 0.163(4) 0.181(4) 0.035(4) 0.026(4) 0.046(4) 
O9 0.139(4) 0.211(5) 0.176(5) 0.012(5) -0.014(4) -0.053(4) 
O7' 0.111(7) 0.078(6) 0.076(6) 0.006(5) -0.020(6) -0.024(6) 
O8' 0.223(12) 0.211(12) 0.215(13) -0.004(12) 0.001(14) 0.027(14) 
O9' 0.084(5) 0.115(7) 0.089(5) 0.026(6) 0.056(5) -0.017(7) 
O13 0.115(2) 0.077(2) 0.356(5) 0.044(3) 0.010(3) -0.034(2) 
C37 0.099(6) 0.140(8) 0.098(6) -0.004(7) 0.024(6) 0.044(7) 
C37' 0.075(5) 0.062(4) 0.067(4) 0.002(4) -0.034(5) 0.004(5) 
O14 0.083(2) 0.101(2) 0.084(2) -0.001(2) -0.018(2) -0.004(2) 
C38 0.088(6) 0.111(7) 0.119(7) -0.008(6) -0.046(6) 0.000(6) 
C38' 0.058(5) 0.157(9) 0.184(9) -0.031(8) -0.043(6) 0.030(6) 
 
_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 O1 2.329(2) . ? 
Nd1 O3 2.421(2) . ? 
Nd1 O2 2.431(2) . ? 
Nd1 N7 2.543(2) . ? 
Nd1 N5 2.567(2) . ? 
Nd1 O5 2.578(2) . ? 
Nd1 N2 2.585(2) . ? 
Nd1 O4 2.653(2) . ? 
Nd1 N1 2.747(2) . ? 
Cl1 C6 1.735(3) . ? 
Cl2 C18 1.787(3) . ? 
Cl3 C30 1.714(3) . ? 
O1 C9 1.254(3) . ? 
O2 C21 1.304(3) . ? 
O3 C33 1.275(3) . ? 
O4 N9 1.292(3) . ? 
O5 N9 1.293(3) . ? 
O6 N9 1.208(4) . ? 
N1 C1 1.482(3) . ? 
N1 C25 1.489(4) . ? 
N1 C13 1.524(4) . ? 
N2 C3 1.254(4) . ? 
N2 C2 1.488(4) . ? 
N3 C10 1.272(4) . ? 
N3 C11 1.460(4) . ? 
N4 C36 1.427(4) . ? 
N4 C24 1.504(5) . ? 
N4 C12 1.534(5) . ? 
N5 C15 1.258(4) . ? 
N5 C14 1.475(4) . ? 
N6 C22 1.275(4) . ? 
N6 C23 1.452(4) . ? 
N7 C27 1.255(4) . ? 
N7 C26 1.445(3) . ? 
N8 C34 1.250(4) . ? 
N8 C35 1.476(4) . ? 
C1 C2 1.548(4) . ? 
C3 C4 1.491(4) . ? 
C4 C5 1.370(4) . ? 
C4 C9 1.422(4) . ? 
C5 C6 1.354(5) . ? 
C6 C7 1.399(5) . ? 
C7 C8 1.456(4) . ? 
C8 C9 1.443(4) . ? 
C8 C10 1.448(4) . ? 
C11 C12 1.490(5) . ? 
C13 C14 1.467(4) . ? 
C15 C16 1.465(4) . ? 
C16 C17 1.369(4) . ? 
C16 C21 1.439(4) . ? 
C17 C18 1.366(4) . ? 
C18 C19 1.304(4) . ? 
C19 C20 1.406(4) . ? 
C20 C21 1.426(4) . ? 
C20 C22 1.447(4) . ? 
C23 C24 1.548(4) . ? 
C25 C26 1.536(4) . ? 
C27 C28 1.514(4) . ? 
C28 C29 1.341(4) . ? 
C28 C33 1.434(4) . ? 
C29 C30 1.368(4) . ? 
C30 C31 1.285(4) . ? 
C31 C32 1.441(4) . ? 
C32 C33 1.434(4) . ? 
C32 C34 1.503(4) . ? 
C35 C36 1.477(5) . ? 
N10 O9 1.254(3) . ? 
N10 O9' 1.256(3) . ? 
N10 O8 1.264(3) . ? 
N10 O7' 1.273(3) . ? 
N10 O8' 1.276(3) . ? 
N10 O7 1.288(2) . ? 
O13 C37 1.512(4) . ? 
O13 C37' 1.531(4) . ? 
O14 C38 1.482(3) . ? 
O14 C38' 1.486(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 
 _geom_angle_publ_flag 
O1 Nd1 O3 97.76(6) . . ? 
O1 Nd1 O2 78.87(6) . . ? 
O3 Nd1 O2 69.26(6) . . ? 
O1 Nd1 N7 163.51(7) . . ? 
O3 Nd1 N7 70.33(7) . . ? 
O2 Nd1 N7 86.06(7) . . ? 
O1 Nd1 N5 89.05(7) . . ? 
O3 Nd1 N5 134.55(7) . . ? 
O2 Nd1 N5 68.16(7) . . ? 
N7 Nd1 N5 91.56(7) . . ? 
O1 Nd1 O5 117.64(6) . . ? 
O3 Nd1 O5 74.51(6) . . ? 
O2 Nd1 O5 142.03(6) . . ? 
N7 Nd1 O5 71.19(7) . . ? 
N5 Nd1 O5 139.77(7) . . ? 
O1 Nd1 N2 71.25(7) . . ? 
O3 Nd1 N2 139.80(7) . . ? 
O2 Nd1 N2 139.89(7) . . ? 
N7 Nd1 N2 125.23(8) . . ? 
N5 Nd1 N2 84.91(7) . . ? 
O5 Nd1 N2 77.09(7) . . ? 
O1 Nd1 O4 70.94(7) . . ? 
O3 Nd1 O4 69.56(7) . . ? 
O2 Nd1 O4 124.01(7) . . ? 
N7 Nd1 O4 113.27(7) . . ? 
N5 Nd1 O4 151.92(7) . . ? 
O5 Nd1 O4 47.98(7) . . ? 
N2 Nd1 O4 70.32(7) . . ? 
O1 Nd1 N1 129.54(7) . . ? 
O3 Nd1 N1 131.95(7) . . ? 
O2 Nd1 N1 121.66(7) . . ? 
N7 Nd1 N1 64.66(8) . . ? 
N5 Nd1 N1 63.85(7) . . ? 
O5 Nd1 N1 75.93(7) . . ? 
N2 Nd1 N1 64.99(7) . . ? 
O4 Nd1 N1 113.94(7) . . ? 
C9 O1 Nd1 138.8(2) . . ? 
C21 O2 Nd1 141.4(2) . . ? 
C33 O3 Nd1 129.7(2) . . ? 
N9 O4 Nd1 98.7(2) . . ? 
N9 O5 Nd1 102.4(2) . . ? 
C1 N1 C25 107.3(2) . . ? 
C1 N1 C13 110.2(2) . . ? 
C25 N1 C13 112.2(2) . . ? 
C1 N1 Nd1 106.0(2) . . ? 
C25 N1 Nd1 109.8(2) . . ? 
C13 N1 Nd1 111.0(2) . . ? 
C3 N2 C2 113.1(2) . . ? 
C3 N2 Nd1 126.7(2) . . ? 
C2 N2 Nd1 119.1(2) . . ? 
C10 N3 C11 118.0(3) . . ? 
C36 N4 C24 111.6(3) . . ? 
C36 N4 C12 118.7(2) . . ? 
C24 N4 C12 107.9(3) . . ? 
C15 N5 C14 112.7(2) . . ? 
C15 N5 Nd1 135.5(2) . . ? 
C14 N5 Nd1 111.1(2) . . ? 
C22 N6 C23 124.0(3) . . ? 
C27 N7 C26 118.2(2) . . ? 
C27 N7 Nd1 126.6(2) . . ? 
C26 N7 Nd1 113.5(2) . . ? 
C34 N8 C35 125.8(3) . . ? 
O6 N9 O4 124.3(3) . . ? 
O6 N9 O5 124.8(3) . . ? 
O4 N9 O5 110.8(2) . . ? 
N1 C1 C2 109.8(2) . . ? 
N2 C2 C1 112.1(2) . . ? 
N2 C3 C4 128.2(3) . . ? 
C5 C4 C9 123.6(3) . . ? 
C5 C4 C3 115.0(3) . . ? 
C9 C4 C3 121.4(3) . . ? 
C6 C5 C4 122.6(3) . . ? 
C5 C6 C7 119.8(3) . . ? 
C5 C6 Cl1 124.0(3) . . ? 
C7 C6 Cl1 115.9(2) . . ? 
C6 C7 C8 117.9(3) . . ? 
C9 C8 C10 120.4(3) . . ? 
C9 C8 C7 122.5(3) . . ? 
C10 C8 C7 117.1(3) . . ? 
O1 C9 C4 125.4(3) . . ? 
O1 C9 C8 121.2(3) . . ? 
C4 C9 C8 113.4(3) . . ? 
N3 C10 C8 122.9(3) . . ? 
N3 C11 C12 111.4(3) . . ? 
C11 C12 N4 118.9(3) . . ? 
C14 C13 N1 114.7(2) . . ? 
C13 C14 N5 107.2(2) . . ? 
N5 C15 C16 125.8(3) . . ? 
C17 C16 C21 117.8(3) . . ? 
C17 C16 C15 118.8(3) . . ? 
C21 C16 C15 123.4(3) . . ? 
C18 C17 C16 122.3(3) . . ? 
C19 C18 C17 122.1(3) . . ? 
C19 C18 Cl2 120.6(2) . . ? 
C17 C18 Cl2 117.3(2) . . ? 
C18 C19 C20 120.2(3) . . ? 
C19 C20 C21 119.8(3) . . ? 
C19 C20 C22 119.8(3) . . ? 
C21 C20 C22 119.7(3) . . ? 
O2 C21 C20 120.8(2) . . ? 
O2 C21 C16 121.7(2) . . ? 
C20 C21 C16 117.3(2) . . ? 
N6 C22 C20 128.1(3) . . ? 
N6 C23 C24 111.5(3) . . ? 
N4 C24 C23 108.2(3) . . ? 
N1 C25 C26 108.6(2) . . ? 
N7 C26 C25 104.0(2) . . ? 
N7 C27 C28 130.1(2) . . ? 
C29 C28 C33 121.7(3) . . ? 
C29 C28 C27 118.9(2) . . ? 
C33 C28 C27 119.4(2) . . ? 
C28 C29 C30 123.9(3) . . ? 
C31 C30 C29 118.1(3) . . ? 
C31 C30 Cl3 120.0(2) . . ? 
C29 C30 Cl3 121.8(2) . . ? 
C30 C31 C32 122.6(3) . . ? 
C33 C32 C31 120.5(3) . . ? 
C33 C32 C34 116.0(3) . . ? 
C31 C32 C34 123.6(3) . . ? 
O3 C33 C32 123.8(2) . . ? 
O3 C33 C28 123.0(2) . . ? 
C32 C33 C28 112.9(2) . . ? 
N8 C34 C32 128.4(3) . . ? 
N8 C35 C36 111.4(3) . . ? 
N4 C36 C35 106.9(3) . . ? 
O9 N10 O8 117.7(2) . . ? 
O9' N10 O7' 122.9(3) . . ? 
O9' N10 O8' 121.1(3) . . ? 
O7' N10 O8' 116.0(3) . . ? 
O9 N10 O7 120.1(2) . . ? 
O8 N10 O7 112.6(2) . . ? 
 
_refine_diff_density_max    0.765 
_refine_diff_density_min   -0.735 
_refine_diff_density_rms    0.132