# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_88
_database_code_depnum_ccdc_archive 'CCDC 1046359'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_audit_creation_date             2016-09-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N4 Nd2 O16, H2 O, C4 H9 N O'
_chemical_formula_sum            'C32 H35 N5 Nd2 O18'
_chemical_formula_weight         1066.13
_chemical_melting_point          ?
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'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.090(2)
_cell_length_b                   11.320(2)
_cell_length_c                   16.243(3)
_cell_angle_alpha                74.94(3)
_cell_angle_beta                 82.76(3)
_cell_angle_gamma                75.06(3)
_cell_volume                     1898.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      28.0550
_cell_measurement_theta_min      2.3635
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1323
	          2theta: -19.8593
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1323
	          2theta: -19.8593
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1323
	          2theta: -19.8593
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             8923
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0038
_diffrn_orient_matrix_UB_12      0.0848
_diffrn_orient_matrix_UB_13      -0.0391
_diffrn_orient_matrix_UB_21      -0.0539
_diffrn_orient_matrix_UB_22      0.0131
_diffrn_orient_matrix_UB_23      0.0761
_diffrn_orient_matrix_UB_31      0.0596
_diffrn_orient_matrix_UB_32      0.0034
_diffrn_orient_matrix_UB_33      0.0228
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4065
_reflns_number_total             6424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+10.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C30-N5
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O8) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C26) \\sim
Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.001
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(N5)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(N5A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C30A)=FVAR(1)
6.a Free rotating group:
 O17(H17A,H17B)
6.b Rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O14(H14A,H14B)
6.c Me refined with riding coordinates:
 C29(H29D,H29E,H29F), C29(H29A,H29B,H29C)
6.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C3(H3), C11(H11), C13(H13), C23(H23), C5(H5), C15(H15),
 C7(H7)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.3521(9) 0.4338(9) 1.0073(6) 0.038(2) Uani 1 1 d . U . . .
O4 O 0.5212(9) 0.4223(9) 0.9164(6) 0.040(2) Uani 1 1 d . U . . .
O1 O -0.0749(9) 0.5014(9) 0.7617(7) 0.039(2) Uani 1 1 d . U . . .
O2 O -0.0691(9) 0.4800(10) 0.8991(7) 0.046(2) Uani 1 1 d . U . . .
C2 C 0.1239(13) 0.4365(13) 0.8164(10) 0.040(3) Uani 1 1 d . U . . .
O11 O -0.1408(9) -0.2116(9) 0.7273(6) 0.040(2) Uani 1 1 d . U . . .
O12 O -0.2764(10) -0.2955(9) 0.8243(6) 0.042(2) Uani 1 1 d . U . . .
C24 C -0.2219(13) -0.2093(13) 0.7874(9) 0.036(3) Uani 1 1 d . U . . .
C20 C -0.2659(13) -0.0872(13) 0.8174(9) 0.035(3) Uani 1 1 d . U . . .
C19 C -0.2229(14) 0.0195(13) 0.7711(9) 0.038(3) Uani 1 1 d . U . . .
H19 H -0.1688 0.0155 0.7228 0.045 Uiso 1 1 calc R . . . .
C21 C -0.3461(15) -0.0830(14) 0.8880(10) 0.048(4) Uani 1 1 d . U . . .
H21 H -0.3749 -0.1538 0.9170 0.057 Uiso 1 1 calc R . . . .
O8 O 0.2976(10) 0.3342(9) 0.3543(7) 0.043(2) Uani 1 1 d . U . . .
O7 O 0.4360(9) 0.4034(9) 0.2508(6) 0.040(2) Uani 1 1 d . U . . .
C16 C 0.4036(14) 0.3610(13) 0.3279(9) 0.038(3) Uani 1 1 d . U . . .
C8 C 0.4074(14) 0.4243(13) 0.9348(10) 0.039(3) Uani 1 1 d . U . . .
Nd2 Nd 1.08707(7) 0.34091(7) 0.37296(5) 0.0328(3) Uani 1 1 d . U . . .
Nd1 Nd -0.29133(7) 0.49371(7) 0.86533(5) 0.0317(3) Uani 1 1 d . U . . .
O5 O 0.8867(9) 0.3829(9) 0.4575(6) 0.037(2) Uani 1 1 d . U . . .
O6 O 0.8767(9) 0.3175(10) 0.3466(6) 0.043(2) Uani 1 1 d . U . . .
O9 O -0.2577(9) 0.3457(8) 0.7835(6) 0.037(2) Uani 1 1 d . U . . .
O15 O 1.1388(9) 0.3037(9) 0.5273(6) 0.041(2) Uani 1 1 d . U . . .
H15A H 1.1318 0.2295 0.5556 0.062 Uiso 1 1 d GR . . . .
H15B H 1.0881 0.3591 0.5512 0.062 Uiso 1 1 d GR . . . .
O16 O 1.0796(9) 0.5486(9) 0.4019(7) 0.041(2) Uani 1 1 d . U . . .
H16A H 1.1140 0.5939 0.3593 0.061 Uiso 1 1 d GR . . . .
H16B H 1.1189 0.5372 0.4466 0.061 Uiso 1 1 d GR . . . .
O14 O 1.0852(9) 0.1209(9) 0.4461(7) 0.042(2) Uani 1 1 d . U . . .
H14A H 1.0658 0.0824 0.4110 0.063 Uiso 1 1 d GR . . . .
H14B H 1.0302 0.1179 0.4900 0.063 Uiso 1 1 d GR . . . .
N1 N 0.3611(11) 0.3603(11) 0.6460(8) 0.041(3) Uani 1 1 d . U . . .
O10 O -0.1424(11) 0.2417(9) 0.6901(6) 0.048(3) Uani 1 1 d . U . . .
C17 C -0.2143(14) 0.2464(13) 0.7548(9) 0.037(3) Uani 1 1 d . U . . .
C9 C 0.8253(13) 0.3455(13) 0.4143(9) 0.035(3) Uani 1 1 d . U . . .
O13 O -0.2143(10) 0.3006(10) 0.9718(7) 0.049(2) Uani 1 1 d . U . . .
N2 N 0.4774(12) 0.3501(11) 0.6296(8) 0.042(3) Uani 1 1 d . U . . .
C12 C 0.4872(13) 0.3451(13) 0.3980(9) 0.037(3) Uani 1 1 d . U . . .
C3 C 0.1994(14) 0.4390(14) 0.8813(11) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.1625 0.4552 0.9332 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6128(14) 0.3436(13) 0.3763(10) 0.039(3) Uani 1 1 d . U . . .
H11 H 0.6438 0.3455 0.3201 0.047 Uiso 1 1 calc R . . . .
N3 N -0.4756(13) 0.0458(12) 0.9846(8) 0.049(3) Uani 1 1 d . U . . .
C13 C 0.4400(15) 0.3441(13) 0.4807(9) 0.040(3) Uani 1 1 d . U . . .
H13 H 0.3559 0.3453 0.4954 0.048 Uiso 1 1 calc R . . . .
C23 C -0.3417(14) 0.1347(14) 0.8700(9) 0.041(3) Uani 1 1 d . U . . .
H23 H -0.3676 0.2092 0.8882 0.050 Uiso 1 1 calc R . . . .
C14 C 0.5192(14) 0.3411(12) 0.5434(9) 0.035(3) Uani 1 1 d . U . . .
C22 C -0.3854(13) 0.0284(13) 0.9171(9) 0.036(3) Uani 1 1 d . U . . .
C10 C 0.6942(13) 0.3394(13) 0.4375(9) 0.037(3) Uani 1 1 d . U . . .
C6 C 0.3158(14) 0.3802(14) 0.7284(10) 0.042(3) Uani 1 1 d . U . . .
C5 C 0.3887(14) 0.3882(13) 0.7922(10) 0.041(3) Uani 1 1 d . U . . .
H5 H 0.4753 0.3742 0.7839 0.049 Uiso 1 1 calc R . . . .
C15 C 0.6452(14) 0.3402(13) 0.5227(10) 0.040(3) Uani 1 1 d . U . . .
H15 H 0.6964 0.3401 0.5639 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3289(13) 0.4165(13) 0.8655(10) 0.037(3) Uani 1 1 d . U . . .
C18 C -0.2625(13) 0.1315(12) 0.7986(9) 0.033(3) Uani 1 1 d . U . . .
C7 C 0.1879(13) 0.4040(12) 0.7407(10) 0.039(3) Uani 1 1 d . U . . .
H7 H 0.1416 0.3987 0.6984 0.047 Uiso 1 1 calc R . . . .
C1 C -0.0126(13) 0.4770(13) 0.8288(10) 0.037(3) Uani 1 1 d . U . . .
O17 O 1.0078(11) 0.0566(10) 0.6137(8) 0.051(3) Uani 1 1 d . U . . .
H17A H 0.9749 0.1065 0.6458 0.076 Uiso 1 1 d G . . . .
H17B H 1.0780 0.0125 0.6315 0.076 Uiso 1 1 d G . . . .
C25 C -0.225(2) 0.2604(17) 1.0563(13) 0.066(4) Uani 1 1 d . U . . .
C26 C -0.3498(18) 0.2566(18) 1.1044(13) 0.068(4) Uani 1 1 d . U . . .
H26A H -0.4124 0.3272 1.0775 0.102 Uiso 1 1 calc GR . . . .
H26B H -0.3449 0.2604 1.1623 0.102 Uiso 1 1 calc GR . . . .
H26C H -0.3715 0.1799 1.1043 0.102 Uiso 1 1 calc GR . . . .
N4 N -0.1341(19) 0.2277(19) 1.0981(13) 0.092(5) Uani 1 1 d . U . . .
C28 C -0.132(2) 0.190(2) 1.1937(15) 0.087(5) Uani 1 1 d . U . . .
H28A H -0.2026 0.2428 1.2180 0.131 Uiso 1 1 calc GR . . . .
H28B H -0.0563 0.1998 1.2105 0.131 Uiso 1 1 calc GR . . . .
H28C H -0.1375 0.1039 1.2137 0.131 Uiso 1 1 calc GR . . . .
C27 C -0.003(2) 0.234(2) 1.0483(16) 0.094(7) Uani 1 1 d . U . . .
H27A H 0.0094 0.1891 1.0040 0.141 Uiso 1 1 calc GR . . . .
H27B H 0.0622 0.1960 1.0873 0.141 Uiso 1 1 calc GR . . . .
H27C H -0.0008 0.3200 1.0234 0.141 Uiso 1 1 calc GR . . . .
O18 O 1.2370(17) 0.0884(15) 0.6488(12) 0.101(5) Uani 1 1 d . U . . .
C30 C 1.271(4) 0.082(3) 0.727(2) 0.073(8) Uani 0.490(15) 1 d D U P A 1
C31 C 1.079(4) 0.124(3) 0.815(3) 0.069(9) Uani 0.490(15) 1 d . U P A 1
H31A H 1.0472 0.1472 0.7595 0.104 Uiso 0.490(15) 1 calc GR . P A 1
H31B H 1.0514 0.1943 0.8415 0.104 Uiso 0.490(15) 1 calc GR . P A 1
H31C H 1.0488 0.0539 0.8498 0.104 Uiso 0.490(15) 1 calc GR . P A 1
N5 N 1.216(3) 0.090(2) 0.807(2) 0.065(6) Uani 0.490(15) 1 d D U P A 1
C29 C 1.426(2) 0.043(2) 0.7205(15) 0.087(6) Uani 1 1 d . U . . .
H29D H 1.4560 0.0368 0.7747 0.130 Uiso 0.490(15) 1 calc R . P A 1
H29E H 1.4544 -0.0368 0.7055 0.130 Uiso 0.490(15) 1 calc R . P A 1
H29F H 1.4569 0.1060 0.6776 0.130 Uiso 0.490(15) 1 calc R . P A 1
H29A H 1.3548 0.0633 0.7590 0.130 Uiso 0.510(15) 1 calc R . P A -1
H29B H 1.4761 -0.0388 0.7448 0.130 Uiso 0.510(15) 1 calc R . P A -1
H29C H 1.4747 0.1044 0.7113 0.130 Uiso 0.510(15) 1 calc R . P A -1
C32 C 1.279(4) 0.076(4) 0.879(3) 0.084(11) Uani 0.490(15) 1 d . U P A 1
H32A H 1.2628 0.0051 0.9224 0.127 Uiso 0.490(15) 1 calc GR . P A 1
H32B H 1.2503 0.1508 0.9008 0.127 Uiso 0.490(15) 1 calc GR . P A 1
H32C H 1.3670 0.0634 0.8642 0.127 Uiso 0.490(15) 1 calc GR . P A 1
N5A N 1.442(4) 0.020(3) 0.565(3) 0.097(8) Uani 0.510(15) 1 d . U P A -1
C31A C 1.396(5) 0.020(5) 0.489(3) 0.096(9) Uani 0.510(15) 1 d . U P A -1
H31D H 1.3717 0.1047 0.4557 0.143 Uiso 0.510(15) 1 calc GR . P A -1
H31E H 1.3253 -0.0171 0.5018 0.143 Uiso 0.510(15) 1 calc GR . P A -1
H31F H 1.4603 -0.0284 0.4572 0.143 Uiso 0.510(15) 1 calc GR . P A -1
C32A C 1.586(6) -0.013(5) 0.573(4) 0.116(10) Uani 0.510(15) 1 d . U P A -1
H32D H 1.6136 -0.1011 0.5992 0.174 Uiso 0.510(15) 1 calc GR . P A -1
H32E H 1.6052 0.0354 0.6081 0.174 Uiso 0.510(15) 1 calc GR . P A -1
H32F H 1.6273 0.0059 0.5176 0.174 Uiso 0.510(15) 1 calc GR . P A -1
C30A C 1.383(5) 0.042(4) 0.638(3) 0.091(10) Uani 0.510(15) 1 d . U P A -1


_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
O3 C8 1.274(17) . ?
O3 Nd1 2.378(10) 2_567 ?
O4 C8 1.256(17) . ?
O4 Nd1 2.397(9) 1_655 ?
O1 Nd2 2.431(10) 2_666 ?
O1 Nd1 2.759(9) . ?
O1 C1 1.294(18) . ?
O2 Nd1 2.549(10) . ?
O2 C1 1.236(17) . ?
C2 C3 1.44(2) . ?
C2 C7 1.43(2) . ?
C2 C1 1.468(19) . ?
O11 C24 1.242(16) . ?
O11 Nd2 2.386(10) 2_656 ?
O12 C24 1.259(16) . ?
O12 Nd1 2.349(9) 1_545 ?
C24 C20 1.526(19) . ?
C20 C19 1.409(19) . ?
C20 C21 1.364(19) . ?
C19 H19 0.9300 . ?
C19 C18 1.399(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.41(2) . ?
O8 C16 1.283(17) . ?
O8 Nd2 2.301(10) 1_455 ?
O7 C16 1.262(17) . ?
O7 Nd1 2.479(10) 2_566 ?
C16 C12 1.50(2) . ?
C8 C4 1.54(2) . ?
Nd2 O1 2.431(10) 2_666 ?
Nd2 O11 2.386(10) 2_656 ?
Nd2 O8 2.301(10) 1_655 ?
Nd2 O5 2.465(9) . ?
Nd2 O6 2.515(10) . ?
Nd2 O15 2.545(10) . ?
Nd2 O16 2.493(9) . ?
Nd2 O14 2.469(10) . ?
Nd1 O3 2.378(10) 2_567 ?
Nd1 O4 2.397(9) 1_455 ?
Nd1 O12 2.349(9) 1_565 ?
Nd1 O7 2.479(10) 2_566 ?
Nd1 O9 2.329(9) . ?
Nd1 O13 2.438(10) . ?
O5 C9 1.249(17) . ?
O6 C9 1.251(17) . ?
O9 C17 1.284(16) . ?
O15 H15A 0.8651 . ?
O15 H15B 0.8657 . ?
O16 H16A 0.8580 . ?
O16 H16B 0.8585 . ?
O14 H14A 0.8770 . ?
O14 H14B 0.8778 . ?
N1 N2 1.265(16) . ?
N1 C6 1.42(2) . ?
O10 C17 1.241(16) . ?
C17 C18 1.506(19) . ?
C9 C10 1.47(2) . ?
O13 C25 1.33(2) . ?
N2 C14 1.439(19) . ?
C12 C11 1.39(2) . ?
C12 C13 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.41(2) . ?
N3 N3 1.25(2) 2_457 ?
N3 C22 1.406(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.42(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.41(2) . ?
C23 C18 1.366(19) . ?
C14 C15 1.39(2) . ?
C10 C15 1.42(2) . ?
C6 C5 1.43(2) . ?
C6 C7 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(2) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8492 . ?
C25 C26 1.51(3) . ?
C25 N4 1.21(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N4 C28 1.50(3) . ?
N4 C27 1.58(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O18 C30 1.35(4) . ?
O18 C30A 1.57(5) . ?
C30 N5 1.38(2) . ?
C30 C29 1.66(5) . ?
C30 C30A 1.85(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 N5 1.46(5) . ?
N5 C32 1.39(5) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30A 1.48(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N5A C31A 1.40(6) . ?
N5A C32A 1.55(7) . ?
N5A C30A 1.34(6) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?

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
C8 O3 Nd1 159.5(9) . 2_567 ?
C8 O4 Nd1 160.4(9) . 1_655 ?
Nd2 O1 Nd1 118.0(4) 2_666 . ?
C1 O1 Nd2 134.0(9) . 2_666 ?
C1 O1 Nd1 89.6(8) . . ?
C1 O2 Nd1 101.1(9) . . ?
C3 C2 C1 118.5(13) . . ?
C7 C2 C3 117.1(13) . . ?
C7 C2 C1 124.1(15) . . ?
C24 O11 Nd2 131.1(9) . 2_656 ?
C24 O12 Nd1 153.1(9) . 1_545 ?
O11 C24 O12 126.9(13) . . ?
O11 C24 C20 117.2(12) . . ?
O12 C24 C20 115.8(12) . . ?
C19 C20 C24 119.2(12) . . ?
C21 C20 C24 119.6(12) . . ?
C21 C20 C19 121.2(13) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(13) . . ?
C18 C19 H19 120.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(13) . . ?
C22 C21 H21 120.0 . . ?
C16 O8 Nd2 163.1(10) . 1_455 ?
C16 O7 Nd1 125.3(9) . 2_566 ?
O8 C16 C12 114.3(12) . . ?
O7 C16 O8 124.7(14) . . ?
O7 C16 C12 121.0(12) . . ?
O3 C8 C4 117.7(12) . . ?
O4 C8 O3 123.9(15) . . ?
O4 C8 C4 118.3(13) . . ?
O1 Nd2 O5 108.9(3) 2_666 . ?
O1 Nd2 O6 87.0(3) 2_666 . ?
O1 Nd2 O15 141.3(3) 2_666 . ?
O1 Nd2 O16 71.2(3) 2_666 . ?
O1 Nd2 O14 146.6(3) 2_666 . ?
O11 Nd2 O1 78.7(3) 2_656 2_666 ?
O11 Nd2 O5 126.6(3) 2_656 . ?
O11 Nd2 O6 77.9(3) 2_656 . ?
O11 Nd2 O15 132.6(3) 2_656 . ?
O11 Nd2 O16 146.9(3) 2_656 . ?
O11 Nd2 O14 70.0(3) 2_656 . ?
O8 Nd2 O1 84.3(3) 1_655 2_666 ?
O8 Nd2 O11 82.2(3) 1_655 2_656 ?
O8 Nd2 O5 149.5(3) 1_655 . ?
O8 Nd2 O6 159.5(3) 1_655 . ?
O8 Nd2 O15 79.7(3) 1_655 . ?
O8 Nd2 O16 81.5(3) 1_655 . ?
O8 Nd2 O14 102.1(3) 1_655 . ?
O5 Nd2 O6 51.0(3) . . ?
O5 Nd2 O15 73.0(3) . . ?
O5 Nd2 O16 77.4(3) . . ?
O5 Nd2 O14 82.1(3) . . ?
O6 Nd2 O15 117.8(3) . . ?
O16 Nd2 O6 113.2(3) . . ?
O16 Nd2 O15 71.8(3) . . ?
O14 Nd2 O6 75.6(3) . . ?
O14 Nd2 O15 71.7(3) . . ?
O14 Nd2 O16 141.9(3) . . ?
O3 Nd1 O4 77.0(3) 2_567 1_455 ?
O3 Nd1 O1 128.4(3) 2_567 . ?
O3 Nd1 O2 85.0(3) 2_567 . ?
O3 Nd1 O7 114.5(3) 2_567 2_566 ?
O3 Nd1 O13 79.7(4) 2_567 . ?
O4 Nd1 O1 153.9(3) 1_455 . ?
O4 Nd1 O2 145.0(4) 1_455 . ?
O4 Nd1 O7 75.3(3) 1_455 2_566 ?
O4 Nd1 O13 77.9(4) 1_455 . ?
O2 Nd1 O1 48.5(3) . . ?
O12 Nd1 O3 76.2(3) 1_565 2_567 ?
O12 Nd1 O4 125.8(3) 1_565 1_455 ?
O12 Nd1 O1 72.9(3) 1_565 . ?
O12 Nd1 O2 76.9(4) 1_565 . ?
O12 Nd1 O7 74.5(4) 1_565 2_566 ?
O12 Nd1 O13 139.9(4) 1_565 . ?
O7 Nd1 O1 95.7(3) 2_566 . ?
O7 Nd1 O2 139.7(3) 2_566 . ?
O9 Nd1 O3 154.1(3) . 2_567 ?
O9 Nd1 O4 83.8(3) . 1_455 ?
O9 Nd1 O1 70.2(3) . . ?
O9 Nd1 O2 101.7(3) . . ?
O9 Nd1 O12 129.6(3) . 1_565 ?
O9 Nd1 O7 76.4(3) . 2_566 ?
O9 Nd1 O13 79.4(4) . . ?
O13 Nd1 O1 98.9(3) . . ?
O13 Nd1 O2 69.4(3) . . ?
O13 Nd1 O7 145.4(3) . 2_566 ?
C9 O5 Nd2 96.5(8) . . ?
C9 O6 Nd2 94.0(9) . . ?
C17 O9 Nd1 162.6(10) . . ?
Nd2 O15 H15A 110.2 . . ?
Nd2 O15 H15B 110.0 . . ?
H15A O15 H15B 108.7 . . ?
Nd2 O16 H16A 110.2 . . ?
Nd2 O16 H16B 109.5 . . ?
H16A O16 H16B 109.1 . . ?
Nd2 O14 H14A 110.5 . . ?
Nd2 O14 H14B 110.9 . . ?
H14A O14 H14B 108.2 . . ?
N2 N1 C6 115.1(13) . . ?
O9 C17 C18 117.5(12) . . ?
O10 C17 O9 124.4(12) . . ?
O10 C17 C18 118.0(12) . . ?
O5 C9 O6 118.0(13) . . ?
O5 C9 C10 122.7(13) . . ?
O6 C9 C10 119.2(14) . . ?
C25 O13 Nd1 137.0(11) . . ?
N1 N2 C14 114.0(13) . . ?
C11 C12 C16 118.4(13) . . ?
C13 C12 C16 121.6(13) . . ?
C13 C12 C11 119.7(14) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(14) . . ?
C4 C3 H3 120.5 . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.4(14) . . ?
C10 C11 H11 119.3 . . ?
N3 N3 C22 114.0(16) 2_457 . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(14) . . ?
C14 C13 H13 120.0 . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
C18 C23 C22 122.1(13) . . ?
C13 C14 N2 124.4(13) . . ?
C15 C14 N2 114.4(14) . . ?
C15 C14 C13 121.0(14) . . ?
C21 C22 C23 118.1(13) . . ?
N3 C22 C21 124.5(13) . . ?
N3 C22 C23 117.1(12) . . ?
C11 C10 C9 121.8(13) . . ?
C11 C10 C15 118.9(13) . . ?
C15 C10 C9 119.0(14) . . ?
N1 C6 C5 126.2(13) . . ?
C7 C6 N1 113.4(14) . . ?
C7 C6 C5 120.1(14) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.5(14) . . ?
C4 C5 H5 120.7 . . ?
C14 C15 C10 118.9(15) . . ?
C14 C15 H15 120.6 . . ?
C10 C15 H15 120.6 . . ?
C3 C4 C8 118.0(13) . . ?
C5 C4 C8 118.7(13) . . ?
C5 C4 C3 123.3(15) . . ?
C19 C18 C17 121.8(12) . . ?
C23 C18 C19 119.2(12) . . ?
C23 C18 C17 118.9(12) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.8(15) . . ?
C6 C7 H7 119.1 . . ?
O1 C1 C2 116.2(13) . . ?
O2 C1 O1 119.7(13) . . ?
O2 C1 C2 123.8(15) . . ?
H17A O17 H17B 109.5 . . ?
O13 C25 C26 122.2(18) . . ?
N4 C25 O13 121(2) . . ?
N4 C25 C26 117(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 N4 C28 127(2) . . ?
C25 N4 C27 118(2) . . ?
C28 N4 C27 115.4(19) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 O18 C30A 78(3) . . ?
O18 C30 N5 139(4) . . ?
O18 C30 C29 105(3) . . ?
O18 C30 C30A 56(2) . . ?
N5 C30 C29 115(3) . . ?
N5 C30 C30A 163(4) . . ?
C29 C30 C30A 49(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
C30 N5 C31 117(4) . . ?
C30 N5 C32 126(4) . . ?
C32 N5 C31 118(4) . . ?
C30 C29 H29D 109.5 . . ?
C30 C29 H29E 109.5 . . ?
C30 C29 H29F 109.5 . . ?
C30 C29 H29A 37.5 . . ?
C30 C29 H29B 124.9 . . ?
C30 C29 H29C 122.0 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29D C29 H29A 72.0 . . ?
H29D C29 H29B 66.5 . . ?
H29D C29 H29C 73.2 . . ?
H29E C29 H29F 109.5 . . ?
H29E C29 H29A 124.4 . . ?
H29E C29 H29B 43.0 . . ?
H29E C29 H29C 124.4 . . ?
H29F C29 H29A 122.5 . . ?
H29F C29 H29B 123.9 . . ?
H29F C29 H29C 36.3 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30A C29 C30 72(3) . . ?
C30A C29 H29D 175.9 . . ?
C30A C29 H29E 66.5 . . ?
C30A C29 H29F 73.2 . . ?
C30A C29 H29A 109.5 . . ?
C30A C29 H29B 109.5 . . ?
C30A C29 H29C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31A N5A C32A 119(5) . . ?
C30A N5A C31A 131(5) . . ?
C30A N5A C32A 110(5) . . ?
N5A C31A H31D 109.5 . . ?
N5A C31A H31E 109.5 . . ?
N5A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N5A C32A H32D 109.5 . . ?
N5A C32A H32E 109.5 . . ?
N5A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O18 C30A C30 46(2) . . ?
C29 C30A O18 104(4) . . ?
C29 C30A C30 59(3) . . ?
N5A C30A O18 123(4) . . ?
N5A C30A C30 168(5) . . ?
N5A C30A C29 133(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C8 C4 C3 9.3(19) . . . . ?
O3 C8 C4 C5 -170.6(13) . . . . ?
O4 C8 C4 C3 -169.9(12) . . . . ?
O4 C8 C4 C5 10.2(19) . . . . ?
C2 C3 C4 C8 177.9(12) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
O11 C24 C20 C19 6(2) . . . . ?
O11 C24 C20 C21 -174.0(15) . . . . ?
O12 C24 C20 C19 -170.8(14) . . . . ?
O12 C24 C20 C21 9(2) . . . . ?
C24 C20 C19 C18 -179.7(14) . . . . ?
C24 C20 C21 C22 178.8(15) . . . . ?
C20 C19 C18 C17 176.5(14) . . . . ?
C20 C19 C18 C23 0(2) . . . . ?
C20 C21 C22 N3 174.5(15) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C21 C20 C19 C18 1(2) . . . . ?
O8 C16 C12 C11 165.6(12) . . . . ?
O8 C16 C12 C13 -21(2) . . . . ?
O7 C16 C12 C11 -18(2) . . . . ?
O7 C16 C12 C13 156.0(14) . . . . ?
C16 C12 C11 C10 174.7(12) . . . . ?
C16 C12 C13 C14 -173.9(13) . . . . ?
Nd2 O1 C1 O2 120.2(13) 2_666 . . . ?
Nd2 O1 C1 C2 -64.8(17) 2_666 . . . ?
Nd2 O11 C24 O12 19(2) 2_656 . . . ?
Nd2 O11 C24 C20 -157.2(10) 2_656 . . . ?
Nd2 O8 C16 O7 -42(4) 1_455 . . . ?
Nd2 O8 C16 C12 134(3) 1_455 . . . ?
Nd2 O5 C9 O6 -7.3(14) . . . . ?
Nd2 O5 C9 C10 175.9(12) . . . . ?
Nd2 O6 C9 O5 7.1(14) . . . . ?
Nd2 O6 C9 C10 -176.0(11) . . . . ?
Nd1 O3 C8 O4 44(4) 2_567 . . . ?
Nd1 O3 C8 C4 -135(2) 2_567 . . . ?
Nd1 O4 C8 O3 -92(3) 1_655 . . . ?
Nd1 O4 C8 C4 87(3) 1_655 . . . ?
Nd1 O1 C1 O2 -10.1(13) . . . . ?
Nd1 O1 C1 C2 164.9(11) . . . . ?
Nd1 O2 C1 O1 11.1(15) . . . . ?
Nd1 O2 C1 C2 -163.4(12) . . . . ?
Nd1 O12 C24 O11 23(3) 1_545 . . . ?
Nd1 O12 C24 C20 -160.4(16) 1_545 . . . ?
Nd1 O7 C16 O8 19(2) 2_566 . . . ?
Nd1 O7 C16 C12 -157.0(10) 2_566 . . . ?
Nd1 O9 C17 O10 -104(3) . . . . ?
Nd1 O9 C17 C18 81(3) . . . . ?
Nd1 O13 C25 C26 60(2) . . . . ?
Nd1 O13 C25 N4 -119(2) . . . . ?
O5 C9 C10 C11 155.7(14) . . . . ?
O5 C9 C10 C15 -19(2) . . . . ?
O6 C9 C10 C11 -21(2) . . . . ?
O6 C9 C10 C15 164.5(13) . . . . ?
O9 C17 C18 C19 178.7(14) . . . . ?
O9 C17 C18 C23 -5(2) . . . . ?
N1 N2 C14 C13 0.4(19) . . . . ?
N1 N2 C14 C15 175.0(11) . . . . ?
N1 C6 C5 C4 175.3(14) . . . . ?
N1 C6 C7 C2 -174.7(12) . . . . ?
O10 C17 C18 C19 4(2) . . . . ?
O10 C17 C18 C23 179.9(15) . . . . ?
C9 C10 C15 C14 176.7(12) . . . . ?
O13 C25 N4 C28 174.7(18) . . . . ?
O13 C25 N4 C27 0(3) . . . . ?
N2 N1 C6 C5 -1(2) . . . . ?
N2 N1 C6 C7 173.6(12) . . . . ?
N2 C14 C15 C10 -176.2(12) . . . . ?
C12 C11 C10 C9 -176.3(13) . . . . ?
C12 C11 C10 C15 -2(2) . . . . ?
C12 C13 C14 N2 174.7(13) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C3 C2 C7 C6 -2(2) . . . . ?
C3 C2 C1 O1 164.4(13) . . . . ?
C3 C2 C1 O2 -21(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 C10 C15 C14 2.0(19) . . . . ?
N3 N3 C22 C21 -3(3) 2_457 . . . ?
N3 N3 C22 C23 169.7(18) 2_457 . . . ?
C13 C12 C11 C10 1(2) . . . . ?
C13 C14 C15 C10 -1(2) . . . . ?
C22 C23 C18 C19 0(2) . . . . ?
C22 C23 C18 C17 -176.5(14) . . . . ?
C6 N1 N2 C14 -174.8(11) . . . . ?
C6 C5 C4 C8 179.6(12) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C18 C23 C22 C21 -1(2) . . . . ?
C18 C23 C22 N3 -174.2(15) . . . . ?
C7 C2 C3 C4 3(2) . . . . ?
C7 C2 C1 O1 -10(2) . . . . ?
C7 C2 C1 O2 164.4(14) . . . . ?
C7 C6 C5 C4 2(2) . . . . ?
C1 C2 C3 C4 -171.7(13) . . . . ?
C1 C2 C7 C6 172.6(13) . . . . ?
C26 C25 N4 C28 -4(3) . . . . ?
C26 C25 N4 C27 -178.8(17) . . . . ?
O18 C30 N5 C31 -6(6) . . . . ?
O18 C30 N5 C32 178(4) . . . . ?
O18 C30 C29 C30A -4(3) . . . . ?
O18 C30 C30A C29 175(3) . . . . ?
O18 C30 C30A N5A 1(18) . . . . ?
C30 O18 C30A C29 -4(3) . . . . ?
C30 O18 C30A N5A -180(4) . . . . ?
C30 C29 C30A O18 3(2) . . . . ?
C30 C29 C30A N5A 178(5) . . . . ?
N5 C30 C29 C30A 172(3) . . . . ?
N5 C30 C30A O18 159(12) . . . . ?
N5 C30 C30A C29 -26(11) . . . . ?
N5 C30 C30A N5A 160(16) . . . . ?
C29 C30 N5 C31 -180(2) . . . . ?
C29 C30 N5 C32 4(5) . . . . ?
C29 C30 C30A O18 -175(3) . . . . ?
C29 C30 C30A N5A -174(19) . . . . ?
C31A N5A C30A O18 -7(7) . . . . ?
C31A N5A C30A C30 -7(22) . . . . ?
C31A N5A C30A C29 179(4) . . . . ?
C32A N5A C30A O18 175(3) . . . . ?
C32A N5A C30A C30 175(17) . . . . ?
C32A N5A C30A C29 1(7) . . . . ?
C30A O18 C30 N5 -171(5) . . . . ?
C30A O18 C30 C29 4(3) . . . . ?
C30A C30 N5 C31 -158(10) . . . . ?
C30A C30 N5 C32 26(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
