# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_gd
_database_code_depnum_ccdc_archive 'CCDC 1061119'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-21
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H34 Gd N7 O11, C H2 Cl2'
_chemical_formula_sum            'C35 H36 Cl2 Gd N7 O11'
_chemical_formula_weight         958.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'gd1 c30 h28 n6 o8'
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'
Gd Gd -0.1653 3.9035 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.0210(11)
_cell_length_b                   12.1614(6)
_cell_length_c                   18.8076(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.130(5)
_cell_angle_gamma                90.00
_cell_volume                     3863.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4550
_cell_measurement_theta_min      3.4500
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22823
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -74.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.1623  178.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00  118.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811 -178.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   78.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811 -178.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   92.00  118.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811 -178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   76.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  -19.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   12.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811   77.0000  150.0000 7
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0369516000
_diffrn_orient_matrix_UB_12      -0.0230416000
_diffrn_orient_matrix_UB_13      -0.0059246000
_diffrn_orient_matrix_UB_21      0.0173919000
_diffrn_orient_matrix_UB_22      0.0530266000
_diffrn_orient_matrix_UB_23      0.0026879000
_diffrn_orient_matrix_UB_31      0.0099332000
_diffrn_orient_matrix_UB_32      -0.0074416000
_diffrn_orient_matrix_UB_33      0.0374402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5864
_reflns_number_total             8844
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.02
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         3.701
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0320P)²+13.8669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.88816(2) 0.54302(3) 0.261456(19) 0.02127(12) Uani 1 1 d . . .
Cl1 Cl 0.57266(16) 0.7286(3) 0.32062(15) 0.0587(8) Uani 1 1 d . . .
Cl2 Cl 0.67786(19) 0.6510(2) 0.44544(15) 0.0627(8) Uani 1 1 d . . .
O7 O 0.7718(3) 0.4905(4) 0.3239(3) 0.0303(13) Uani 1 1 d . . .
O5 O 0.8556(3) 0.6950(4) 0.3392(3) 0.0284(13) Uani 1 1 d . . .
O9 O 0.8125(3) 0.3909(4) 0.1942(3) 0.0257(12) Uani 1 1 d . . .
O10 O 0.8643(4) 0.2741(4) 0.1261(3) 0.0319(14) Uani 1 1 d . . .
O6 O 0.8788(4) 0.3999(5) 0.3552(3) 0.0326(14) Uani 1 1 d . . .
O2 O 1.0029(3) 0.5559(4) 0.3467(2) 0.0244(12) Uani 1 1 d . . .
O11 O 0.9387(3) 0.3744(4) 0.2031(3) 0.0261(12) Uani 1 1 d . . .
O1 O 0.7611(3) 0.6140(4) 0.1989(3) 0.0248(12) Uani 1 1 d . . .
N7 N 0.8711(4) 0.3447(5) 0.1729(3) 0.0248(15) Uani 1 1 d . . .
N2 N 1.0216(4) 0.5770(5) 0.2143(3) 0.0222(14) Uani 1 1 d . . .
O8 O 0.7705(4) 0.3551(5) 0.4000(3) 0.0360(15) Uani 1 1 d . . .
N6 N 0.8064(5) 0.4118(6) 0.3611(3) 0.0301(16) Uani 1 1 d . . .
N1 N 0.8833(4) 0.5833(5) 0.1284(3) 0.0237(14) Uani 1 1 d . . .
C9 C 1.1604(5) 0.6111(6) 0.2363(4) 0.0243(17) Uani 1 1 d . . .
H9 H 1.2059 0.6157 0.2691 0.029 Uiso 1 1 calc R . .
N4 N 1.1305(4) 0.5339(5) 0.3879(3) 0.0240(14) Uani 1 1 d . . .
N3 N 0.6729(4) 0.5593(6) 0.1065(3) 0.0273(15) Uani 1 1 d . . .
C11 C 1.0243(5) 0.6006(6) 0.1444(4) 0.0227(17) Uani 1 1 d . . .
C12 C 0.9484(5) 0.6016(6) 0.0980(4) 0.0260(18) Uani 1 1 d . . .
C4 C 0.9494(5) 0.6271(6) 0.0253(4) 0.0225(16) Uani 1 1 d . . .
C10 C 1.0892(5) 0.5802(6) 0.2591(4) 0.0254(17) Uani 1 1 d . . .
C24 C 1.0723(5) 0.5534(6) 0.3353(4) 0.0207(16) Uani 1 1 d . . .
C25 C 1.2108(5) 0.5080(7) 0.3807(4) 0.0262(18) Uani 1 1 d . . .
C26 C 1.2319(5) 0.4102(7) 0.3503(4) 0.0286(19) Uani 1 1 d . . .
H26 H 1.1926 0.3609 0.3323 0.034 Uiso 1 1 calc R . .
C13 C 0.7467(5) 0.5868(6) 0.1347(4) 0.0233(17) Uani 1 1 d . . .
C1 C 0.8130(5) 0.5917(6) 0.0888(4) 0.0252(17) Uani 1 1 d . . .
C23 C 0.6046(5) 0.4535(8) 0.1941(5) 0.039(2) Uani 1 1 d . . .
H23A H 0.5933 0.3947 0.1603 0.059 Uiso 1 1 calc R . .
H23B H 0.5630 0.4583 0.2241 0.059 Uiso 1 1 calc R . .
H23C H 0.6540 0.4395 0.2232 0.059 Uiso 1 1 calc R . .
C7 C 1.0932(5) 0.6288(6) 0.1172(4) 0.0280(18) Uani 1 1 d . . .
C29 C 1.3488(5) 0.5532(7) 0.4053(4) 0.035(2) Uani 1 1 d . . .
H29 H 1.3884 0.6015 0.4240 0.041 Uiso 1 1 calc R . .
C19 C 0.6862(5) 0.3989(7) 0.0318(4) 0.0272(18) Uani 1 1 d . . .
H19 H 0.7173 0.3664 0.0702 0.033 Uiso 1 1 calc R . .
C2 C 0.8074(5) 0.6154(7) 0.0151(4) 0.031(2) Uani 1 1 d . . .
H2 H 0.7580 0.6186 -0.0123 0.037 Uiso 1 1 calc R . .
C27 C 1.3098(5) 0.3849(7) 0.3464(4) 0.034(2) Uani 1 1 d . . .
H27 H 1.3224 0.3197 0.3247 0.041 Uiso 1 1 calc R . .
C33 C 1.1092(5) 0.5252(7) 0.4618(4) 0.032(2) Uani 1 1 d . . .
H33A H 1.0639 0.5720 0.4664 0.039 Uiso 1 1 calc R . .
H33B H 1.1531 0.5510 0.4955 0.039 Uiso 1 1 calc R . .
C28 C 1.3698(5) 0.4544(7) 0.3741(5) 0.034(2) Uani 1 1 d . . .
C15 C 0.6082(5) 0.5508(7) -0.0157(4) 0.0304(19) Uani 1 1 d . . .
H15 H 0.5863 0.6197 -0.0096 0.036 Uiso 1 1 calc R . .
C14 C 0.6558(5) 0.5021(7) 0.0386(4) 0.0306(19) Uani 1 1 d . . .
C8 C 1.1639(5) 0.6351(7) 0.1652(4) 0.0298(18) Uani 1 1 d . . .
H8 H 1.2114 0.6548 0.1491 0.036 Uiso 1 1 calc R . .
C30 C 1.2710(5) 0.5801(7) 0.4090(4) 0.034(2) Uani 1 1 d . . .
H30 H 1.2584 0.6458 0.4302 0.040 Uiso 1 1 calc R . .
C6 C 1.0902(5) 0.6534(6) 0.0421(4) 0.0296(18) Uani 1 1 d . . .
H6 H 1.1368 0.6699 0.0232 0.036 Uiso 1 1 calc R . .
C16 C 0.5926(5) 0.4950(8) -0.0812(4) 0.037(2) Uani 1 1 d . . .
H16 H 0.5622 0.5287 -0.1195 0.044 Uiso 1 1 calc R . .
C22 C 0.6100(5) 0.5615(7) 0.1540(4) 0.032(2) Uani 1 1 d . . .
H22A H 0.5596 0.5762 0.1255 0.038 Uiso 1 1 calc R . .
H22B H 0.6205 0.6208 0.1883 0.038 Uiso 1 1 calc R . .
C3 C 0.8739(5) 0.6334(7) -0.0159(4) 0.0303(19) Uani 1 1 d . . .
H3 H 0.8701 0.6499 -0.0645 0.036 Uiso 1 1 calc R . .
C35 C 0.6716(6) 0.7011(10) 0.3567(5) 0.050(3) Uani 1 1 d . . .
H35A H 0.7025 0.7681 0.3561 0.060 Uiso 1 1 calc R . .
H35B H 0.6940 0.6473 0.3269 0.060 Uiso 1 1 calc R . .
C18 C 0.6704(5) 0.3429(7) -0.0331(5) 0.035(2) Uani 1 1 d . . .
H18 H 0.6923 0.2738 -0.0385 0.042 Uiso 1 1 calc R . .
C5 C 1.0204(5) 0.6530(6) -0.0017(4) 0.0266(18) Uani 1 1 d . . .
H5 H 1.0196 0.6699 -0.0500 0.032 Uiso 1 1 calc R . .
C20 C 0.6059(6) 0.3252(8) -0.1602(5) 0.042(2) Uani 1 1 d . . .
H20A H 0.6416 0.2628 -0.1582 0.050 Uiso 1 1 calc R . .
H20B H 0.5522 0.2969 -0.1649 0.050 Uiso 1 1 calc R . .
C17 C 0.6220(5) 0.3904(8) -0.0894(4) 0.035(2) Uani 1 1 d . . .
C34 C 1.0894(5) 0.4078(8) 0.4801(5) 0.039(2) Uani 1 1 d . . .
H34A H 1.0443 0.3834 0.4483 0.058 Uiso 1 1 calc R . .
H34B H 1.0777 0.4045 0.5287 0.058 Uiso 1 1 calc R . .
H34C H 1.1339 0.3612 0.4748 0.058 Uiso 1 1 calc R . .
C31 C 1.4555(5) 0.4269(8) 0.3725(5) 0.043(2) Uani 1 1 d . . .
H31A H 1.4854 0.4945 0.3711 0.051 Uiso 1 1 calc R . .
H31B H 1.4610 0.3860 0.3291 0.051 Uiso 1 1 calc R . .
C32 C 1.4904(6) 0.3589(9) 0.4376(5) 0.052(3) Uani 1 1 d . . .
H32A H 1.4655 0.2879 0.4359 0.078 Uiso 1 1 calc R . .
H32B H 1.4812 0.3961 0.4808 0.078 Uiso 1 1 calc R . .
H32C H 1.5463 0.3500 0.4367 0.078 Uiso 1 1 calc R . .
C21 C 0.6161(6) 0.3925(9) -0.2246(5) 0.050(3) Uani 1 1 d . . .
H21A H 0.6230 0.3448 -0.2640 0.075 Uiso 1 1 calc R . .
H21B H 0.6619 0.4386 -0.2144 0.075 Uiso 1 1 calc R . .
H21C H 0.5701 0.4375 -0.2368 0.075 Uiso 1 1 calc R . .
O3 O 0.9077(3) 0.7432(4) 0.2436(3) 0.0278(13) Uani 1 1 d . . .
O4 O 0.8648(4) 0.8697(5) 0.3111(3) 0.0400(16) Uani 1 1 d . . .
N5 N 0.8762(4) 0.7711(6) 0.2981(3) 0.0261(15) Uani 1 1 d . . .


_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
Gd1 O7 2.507(6) . ?
Gd1 O5 2.461(5) . ?
Gd1 O9 2.505(5) . ?
Gd1 O6 2.497(5) . ?
Gd1 O2 2.373(5) . ?
Gd1 O11 2.527(5) . ?
Gd1 O1 2.484(5) . ?
Gd1 N7 2.925(6) . ?
Gd1 N2 2.572(7) . ?
Gd1 N1 2.542(6) . ?
Gd1 O3 2.486(5) . ?
Gd1 N5 2.871(7) . ?
Cl1 C35 1.767(10) . ?
Cl2 C35 1.768(10) . ?
O7 N6 1.284(8) . ?
O5 N5 1.282(8) . ?
O9 N7 1.253(8) . ?
O10 N7 1.225(8) . ?
O6 N6 1.259(9) . ?
O2 C24 1.228(9) . ?
O11 N7 1.271(8) . ?
O1 C13 1.247(9) . ?
N2 C11 1.351(9) . ?
N2 C10 1.339(9) . ?
O8 N6 1.223(8) . ?
N1 C12 1.328(11) . ?
N1 C1 1.331(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(11) . ?
C9 C8 1.378(11) . ?
N4 C24 1.332(8) . ?
N4 C25 1.426(10) . ?
N4 C33 1.483(10) . ?
N3 C13 1.343(9) . ?
N3 C14 1.453(10) . ?
N3 C22 1.476(11) . ?
C11 C12 1.467(10) . ?
C11 C7 1.380(12) . ?
C12 C4 1.403(10) . ?
C4 C3 1.417(11) . ?
C4 C5 1.403(11) . ?
C10 C24 1.531(11) . ?
C25 C26 1.386(11) . ?
C25 C30 1.403(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(12) . ?
C13 C1 1.506(11) . ?
C1 C2 1.407(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.523(12) . ?
C7 C8 1.413(11) . ?
C7 C6 1.438(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(12) . ?
C29 C30 1.373(12) . ?
C19 H19 0.9300 . ?
C19 C14 1.369(12) . ?
C19 C18 1.394(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.516(12) . ?
C28 C31 1.501(12) . ?
C15 H15 0.9300 . ?
C15 C14 1.357(11) . ?
C15 C16 1.402(11) . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.360(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 H3 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.385(11) . ?
C5 H5 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C17 1.546(12) . ?
C20 C21 1.489(13) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.534(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O3 N5 1.260(8) . ?
O4 N5 1.244(8) . ?

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
O7 Gd1 O11 109.14(18) . . ?
O7 Gd1 N7 91.64(19) . . ?
O7 Gd1 N2 170.06(18) . . ?
O7 Gd1 N1 125.40(19) . . ?
O7 Gd1 N5 92.87(19) . . ?
O5 Gd1 O7 70.38(18) . . ?
O5 Gd1 O9 135.64(19) . . ?
O5 Gd1 O6 93.75(18) . . ?
O5 Gd1 O11 168.82(16) . . ?
O5 Gd1 O1 76.93(17) . . ?
O5 Gd1 N7 160.65(19) . . ?
O5 Gd1 N2 110.93(19) . . ?
O5 Gd1 N1 117.24(18) . . ?
O5 Gd1 O3 52.31(17) . . ?
O5 Gd1 N5 26.42(17) . . ?
O9 Gd1 O7 70.26(18) . . ?
O9 Gd1 O11 50.40(17) . . ?
O9 Gd1 N7 25.19(17) . . ?
O9 Gd1 N2 111.42(19) . . ?
O9 Gd1 N1 72.14(18) . . ?
O9 Gd1 N5 141.93(17) . . ?
O6 Gd1 O7 50.80(19) . . ?
O6 Gd1 O9 76.55(18) . . ?
O6 Gd1 O11 78.22(19) . . ?
O6 Gd1 N7 79.44(18) . . ?
O6 Gd1 N2 119.5(2) . . ?
O6 Gd1 N1 146.37(19) . . ?
O6 Gd1 N5 119.44(19) . . ?
O2 Gd1 O7 109.38(18) . . ?
O2 Gd1 O5 77.06(18) . . ?
O2 Gd1 O9 135.89(17) . . ?
O2 Gd1 O6 71.86(19) . . ?
O2 Gd1 O11 92.92(17) . . ?
O2 Gd1 O1 153.11(17) . . ?
O2 Gd1 N7 117.02(18) . . ?
O2 Gd1 N2 62.25(18) . . ?
O2 Gd1 N1 125.2(2) . . ?
O2 Gd1 O3 85.05(18) . . ?
O2 Gd1 N5 81.44(18) . . ?
O11 Gd1 N7 25.64(17) . . ?
O11 Gd1 N2 67.55(18) . . ?
O11 Gd1 N1 72.55(19) . . ?
O11 Gd1 N5 157.88(19) . . ?
O1 Gd1 O7 67.60(18) . . ?
O1 Gd1 O9 69.82(17) . . ?
O1 Gd1 O6 116.63(19) . . ?
O1 Gd1 O11 113.54(16) . . ?
O1 Gd1 N7 89.86(17) . . ?
O1 Gd1 N2 122.32(18) . . ?
O1 Gd1 N1 63.03(19) . . ?
O1 Gd1 O3 73.69(18) . . ?
O1 Gd1 N5 72.21(17) . . ?
N2 Gd1 N7 88.03(19) . . ?
N2 Gd1 N5 91.1(2) . . ?
N1 Gd1 N7 67.00(18) . . ?
N1 Gd1 N2 63.4(2) . . ?
N1 Gd1 N5 93.17(19) . . ?
O3 Gd1 O7 116.08(18) . . ?
O3 Gd1 O9 136.41(16) . . ?
O3 Gd1 O6 143.10(17) . . ?
O3 Gd1 O11 132.67(18) . . ?
O3 Gd1 N7 137.40(17) . . ?
O3 Gd1 N2 69.95(19) . . ?
O3 Gd1 N1 70.53(18) . . ?
O3 Gd1 N5 25.96(18) . . ?
N5 Gd1 N7 158.14(16) . . ?
N6 O7 Gd1 96.3(5) . . ?
N5 O5 Gd1 94.9(4) . . ?
N7 O9 Gd1 96.5(4) . . ?
N6 O6 Gd1 97.6(4) . . ?
C24 O2 Gd1 127.6(4) . . ?
N7 O11 Gd1 95.0(4) . . ?
C13 O1 Gd1 115.0(5) . . ?
O9 N7 Gd1 58.3(3) . . ?
O9 N7 O11 116.2(6) . . ?
O10 N7 Gd1 168.9(5) . . ?
O10 N7 O9 122.4(6) . . ?
O10 N7 O11 121.4(7) . . ?
O11 N7 Gd1 59.4(4) . . ?
C11 N2 Gd1 120.5(5) . . ?
C10 N2 Gd1 121.0(5) . . ?
C10 N2 C11 118.3(7) . . ?
O7 N6 Gd1 58.0(4) . . ?
O6 N6 Gd1 57.3(4) . . ?
O6 N6 O7 115.1(7) . . ?
O8 N6 Gd1 177.2(5) . . ?
O8 N6 O7 121.2(8) . . ?
O8 N6 O6 123.7(7) . . ?
C12 N1 Gd1 122.0(5) . . ?
C12 N1 C1 119.1(6) . . ?
C1 N1 Gd1 118.9(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(7) . . ?
C24 N4 C25 127.0(7) . . ?
C24 N4 C33 117.6(7) . . ?
C25 N4 C33 115.0(6) . . ?
C13 N3 C14 122.8(7) . . ?
C13 N3 C22 118.0(6) . . ?
C14 N3 C22 117.3(6) . . ?
N2 C11 C12 116.6(7) . . ?
N2 C11 C7 123.2(7) . . ?
C7 C11 C12 120.1(7) . . ?
N1 C12 C11 117.5(7) . . ?
N1 C12 C4 124.6(7) . . ?
C4 C12 C11 117.8(7) . . ?
C12 C4 C3 115.2(7) . . ?
C12 C4 C5 121.1(7) . . ?
C5 C4 C3 123.5(7) . . ?
N2 C10 C9 122.0(7) . . ?
N2 C10 C24 109.6(7) . . ?
C9 C10 C24 128.3(6) . . ?
O2 C24 N4 121.2(7) . . ?
O2 C24 C10 117.1(6) . . ?
N4 C24 C10 121.7(7) . . ?
C26 C25 N4 121.9(7) . . ?
C26 C25 C30 118.6(8) . . ?
C30 C25 N4 119.3(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(8) . . ?
C27 C26 H26 119.5 . . ?
O1 C13 N3 120.7(7) . . ?
O1 C13 C1 118.2(6) . . ?
N3 C13 C1 121.0(7) . . ?
N1 C1 C13 111.2(6) . . ?
N1 C1 C2 120.9(8) . . ?
C2 C1 C13 127.5(7) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C11 C7 C8 118.1(7) . . ?
C11 C7 C6 119.2(7) . . ?
C8 C7 C6 122.7(8) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C30 C29 C28 121.5(8) . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C18 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(8) . . ?
C28 C27 H27 119.4 . . ?
N4 C33 H33A 109.3 . . ?
N4 C33 H33B 109.3 . . ?
N4 C33 C34 111.5(7) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C29 C28 C31 119.9(8) . . ?
C27 C28 C29 117.9(8) . . ?
C27 C28 C31 122.2(9) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C19 C14 N3 118.9(7) . . ?
C15 C14 N3 119.2(8) . . ?
C15 C14 C19 121.8(8) . . ?
C9 C8 C7 118.2(8) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.7(8) . . ?
C29 C30 H30 120.2 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 H6 119.5 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(8) . . ?
C17 C16 H16 119.6 . . ?
N3 C22 C23 112.2(7) . . ?
N3 C22 H22A 109.2 . . ?
N3 C22 H22B 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.8 . . ?
Cl1 C35 Cl2 111.7(6) . . ?
Cl1 C35 H35A 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
Cl2 C35 H35A 109.3 . . ?
Cl2 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(8) . . ?
C17 C18 H18 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
H20A C20 H20B 107.8 . . ?
C17 C20 H20A 109.0 . . ?
C17 C20 H20B 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C21 C20 C17 113.1(8) . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 C20 122.7(8) . . ?
C18 C17 C20 118.0(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C31 H31A 109.1 . . ?
C28 C31 H31B 109.1 . . ?
C28 C31 C32 112.7(8) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 O3 Gd1 94.4(4) . . ?
O5 N5 Gd1 58.7(4) . . ?
O3 N5 Gd1 59.7(4) . . ?
O3 N5 O5 118.1(6) . . ?
O4 N5 Gd1 174.8(5) . . ?
O4 N5 O5 121.1(7) . . ?
O4 N5 O3 120.7(7) . . ?

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
Gd1 O7 N6 O6 4.4(7) . . . . ?
Gd1 O7 N6 O8 -176.9(6) . . . . ?
Gd1 O5 N5 O3 -5.5(7) . . . . ?
Gd1 O5 N5 O4 174.0(6) . . . . ?
Gd1 O9 N7 O10 -166.9(6) . . . . ?
Gd1 O9 N7 O11 13.8(6) . . . . ?
Gd1 O6 N6 O7 -4.4(7) . . . . ?
Gd1 O6 N6 O8 176.9(6) . . . . ?
Gd1 O2 C24 N4 -163.0(5) . . . . ?
Gd1 O2 C24 C10 20.5(10) . . . . ?
Gd1 O11 N7 O9 -13.7(6) . . . . ?
Gd1 O11 N7 O10 167.0(6) . . . . ?
Gd1 O1 C13 N3 140.4(6) . . . . ?
Gd1 O1 C13 C1 -42.9(8) . . . . ?
Gd1 N2 C11 C12 -2.1(9) . . . . ?
Gd1 N2 C11 C7 174.3(6) . . . . ?
Gd1 N2 C10 C9 -172.2(6) . . . . ?
Gd1 N2 C10 C24 3.9(8) . . . . ?
Gd1 N1 C12 C11 -1.5(9) . . . . ?
Gd1 N1 C12 C4 -178.2(6) . . . . ?
Gd1 N1 C1 C13 6.1(8) . . . . ?
Gd1 N1 C1 C2 179.2(6) . . . . ?
Gd1 O3 N5 O5 5.4(7) . . . . ?
Gd1 O3 N5 O4 -174.0(6) . . . . ?
O7 Gd1 O5 N5 -146.8(4) . . . . ?
O7 Gd1 O9 N7 -146.6(4) . . . . ?
O7 Gd1 O6 N6 2.7(4) . . . . ?
O7 Gd1 O2 C24 160.9(6) . . . . ?
O7 Gd1 O11 N7 49.2(4) . . . . ?
O7 Gd1 O1 C13 -124.5(5) . . . . ?
O7 Gd1 N7 O9 31.3(4) . . . . ?
O7 Gd1 N7 O10 128(3) . . . . ?
O7 Gd1 N7 O11 -134.3(4) . . . . ?
O7 Gd1 N2 C11 154.4(9) . . . . ?
O7 Gd1 N2 C10 -30.8(14) . . . . ?
O7 Gd1 N6 O6 -175.3(7) . . . . ?
O7 Gd1 N6 O8 73(13) . . . . ?
O7 Gd1 N1 C12 -174.2(5) . . . . ?
O7 Gd1 N1 C1 9.2(6) . . . . ?
O7 Gd1 O3 N5 28.6(5) . . . . ?
O7 Gd1 N5 O5 31.1(4) . . . . ?
O7 Gd1 N5 O3 -154.5(4) . . . . ?
O7 Gd1 N5 O4 -58(6) . . . . ?
O5 Gd1 O7 N6 -115.0(4) . . . . ?
O5 Gd1 O9 N7 -175.2(3) . . . . ?
O5 Gd1 O6 N6 63.5(4) . . . . ?
O5 Gd1 O2 C24 -135.6(7) . . . . ?
O5 Gd1 O11 N7 134.8(9) . . . . ?
O5 Gd1 O1 C13 161.6(5) . . . . ?
O5 Gd1 N7 O9 10.1(7) . . . . ?
O5 Gd1 N7 O10 107(3) . . . . ?
O5 Gd1 N7 O11 -155.5(5) . . . . ?
O5 Gd1 N2 C11 -109.9(5) . . . . ?
O5 Gd1 N2 C10 64.9(6) . . . . ?
O5 Gd1 N6 O7 59.5(4) . . . . ?
O5 Gd1 N6 O6 -115.8(4) . . . . ?
O5 Gd1 N6 O8 132(13) . . . . ?
O5 Gd1 N1 C12 101.4(6) . . . . ?
O5 Gd1 N1 C1 -75.2(6) . . . . ?
O5 Gd1 O3 N5 -3.1(4) . . . . ?
O5 Gd1 N5 O3 174.4(7) . . . . ?
O5 Gd1 N5 O4 -89(6) . . . . ?
O9 Gd1 O7 N6 85.9(4) . . . . ?
O9 Gd1 O5 N5 -118.2(4) . . . . ?
O9 Gd1 O6 N6 -72.7(4) . . . . ?
O9 Gd1 O2 C24 79.6(7) . . . . ?
O9 Gd1 O11 N7 7.9(4) . . . . ?
O9 Gd1 O1 C13 -48.3(5) . . . . ?
O9 Gd1 N7 O10 97(3) . . . . ?
O9 Gd1 N7 O11 -165.6(6) . . . . ?
O9 Gd1 N2 C11 56.5(6) . . . . ?
O9 Gd1 N2 C10 -128.6(5) . . . . ?
O9 Gd1 N6 O7 -84.8(4) . . . . ?
O9 Gd1 N6 O6 100.0(5) . . . . ?
O9 Gd1 N6 O8 -12(13) . . . . ?
O9 Gd1 N1 C12 -125.8(6) . . . . ?
O9 Gd1 N1 C1 57.6(5) . . . . ?
O9 Gd1 O3 N5 116.8(4) . . . . ?
O9 Gd1 N5 O5 92.1(5) . . . . ?
O9 Gd1 N5 O3 -93.5(5) . . . . ?
O9 Gd1 N5 O4 3(6) . . . . ?
O6 Gd1 O7 N6 -2.6(4) . . . . ?
O6 Gd1 O5 N5 167.3(4) . . . . ?
O6 Gd1 O9 N7 -93.8(4) . . . . ?
O6 Gd1 O2 C24 126.0(7) . . . . ?
O6 Gd1 O11 N7 90.1(4) . . . . ?
O6 Gd1 O1 C13 -110.8(5) . . . . ?
O6 Gd1 N7 O9 80.8(4) . . . . ?
O6 Gd1 N7 O10 178(3) . . . . ?
O6 Gd1 N7 O11 -84.7(4) . . . . ?
O6 Gd1 N2 C11 142.8(5) . . . . ?
O6 Gd1 N2 C10 -42.4(6) . . . . ?
O6 Gd1 N6 O7 175.3(7) . . . . ?
O6 Gd1 N6 O8 -112(13) . . . . ?
O6 Gd1 N1 C12 -103.6(6) . . . . ?
O6 Gd1 N1 C1 79.8(7) . . . . ?
O6 Gd1 O3 N5 -30.1(6) . . . . ?
O6 Gd1 N5 O5 -14.6(5) . . . . ?
O6 Gd1 N5 O3 159.8(4) . . . . ?
O6 Gd1 N5 O4 -104(6) . . . . ?
O2 Gd1 O7 N6 -47.1(4) . . . . ?
O2 Gd1 O5 N5 96.9(4) . . . . ?
O2 Gd1 O9 N7 -48.7(5) . . . . ?
O2 Gd1 O6 N6 138.5(5) . . . . ?
O2 Gd1 O11 N7 160.9(4) . . . . ?
O2 Gd1 O1 C13 146.6(5) . . . . ?
O2 Gd1 N7 O9 144.0(4) . . . . ?
O2 Gd1 N7 O10 -119(3) . . . . ?
O2 Gd1 N7 O11 -21.5(5) . . . . ?
O2 Gd1 N2 C11 -171.8(6) . . . . ?
O2 Gd1 N2 C10 3.1(5) . . . . ?
O2 Gd1 N6 O7 136.3(4) . . . . ?
O2 Gd1 N6 O6 -39.0(4) . . . . ?
O2 Gd1 N6 O8 -151(13) . . . . ?
O2 Gd1 N1 C12 8.3(7) . . . . ?
O2 Gd1 N1 C1 -168.3(5) . . . . ?
O2 Gd1 O3 N5 -80.6(4) . . . . ?
O2 Gd1 N5 O5 -78.1(4) . . . . ?
O2 Gd1 N5 O3 96.3(4) . . . . ?
O2 Gd1 N5 O4 -167(6) . . . . ?
O11 Gd1 O7 N6 53.2(4) . . . . ?
O11 Gd1 O5 N5 123.7(9) . . . . ?
O11 Gd1 O9 N7 -8.0(3) . . . . ?
O11 Gd1 O6 N6 -124.4(4) . . . . ?
O11 Gd1 O2 C24 49.5(6) . . . . ?
O11 Gd1 O1 C13 -22.6(6) . . . . ?
O11 Gd1 N7 O9 165.6(6) . . . . ?
O11 Gd1 N7 O10 -97(3) . . . . ?
O11 Gd1 N2 C11 82.0(5) . . . . ?
O11 Gd1 N2 C10 -103.2(6) . . . . ?
O11 Gd1 N6 O7 -130.8(4) . . . . ?
O11 Gd1 N6 O6 54.0(4) . . . . ?
O11 Gd1 N6 O8 -58(13) . . . . ?
O11 Gd1 N1 C12 -72.8(6) . . . . ?
O11 Gd1 N1 C1 110.6(6) . . . . ?
O11 Gd1 O3 N5 -170.0(4) . . . . ?
O11 Gd1 N5 O5 -154.6(4) . . . . ?
O11 Gd1 N5 O3 19.8(7) . . . . ?
O11 Gd1 N5 O4 116(6) . . . . ?
O1 Gd1 O7 N6 161.5(5) . . . . ?
O1 Gd1 O5 N5 -76.2(4) . . . . ?
O1 Gd1 O9 N7 140.9(4) . . . . ?
O1 Gd1 O6 N6 -13.8(5) . . . . ?
O1 Gd1 O2 C24 -120.6(6) . . . . ?
O1 Gd1 O11 N7 -24.0(4) . . . . ?
O1 Gd1 N7 O9 -36.3(4) . . . . ?
O1 Gd1 N7 O10 61(3) . . . . ?
O1 Gd1 N7 O11 158.1(4) . . . . ?
O1 Gd1 N2 C11 -22.5(6) . . . . ?
O1 Gd1 N2 C10 152.4(5) . . . . ?
O1 Gd1 N6 O7 -17.1(4) . . . . ?
O1 Gd1 N6 O6 167.7(4) . . . . ?
O1 Gd1 N6 O8 56(13) . . . . ?
O1 Gd1 N1 C12 158.2(6) . . . . ?
O1 Gd1 N1 C1 -18.4(5) . . . . ?
O1 Gd1 O3 N5 82.8(4) . . . . ?
O1 Gd1 N5 O5 96.4(4) . . . . ?
O1 Gd1 N5 O3 -89.1(4) . . . . ?
O1 Gd1 N5 O4 7(6) . . . . ?
O1 C13 C1 N1 24.4(10) . . . . ?
O1 C13 C1 C2 -148.1(8) . . . . ?
N7 Gd1 O7 N6 72.3(4) . . . . ?
N7 Gd1 O5 N5 -124.3(5) . . . . ?
N7 Gd1 O6 N6 -98.3(4) . . . . ?
N7 Gd1 O2 C24 58.6(7) . . . . ?
N7 Gd1 O1 C13 -32.7(5) . . . . ?
N7 Gd1 N2 C11 66.1(5) . . . . ?
N7 Gd1 N2 C10 -119.1(6) . . . . ?
N7 Gd1 N6 O7 -106.7(4) . . . . ?
N7 Gd1 N6 O6 78.1(4) . . . . ?
N7 Gd1 N6 O8 -34(13) . . . . ?
N7 Gd1 N1 C12 -99.5(6) . . . . ?
N7 Gd1 N1 C1 83.9(6) . . . . ?
N7 Gd1 O3 N5 154.0(4) . . . . ?
N7 Gd1 N5 O5 132.7(5) . . . . ?
N7 Gd1 N5 O3 -52.9(8) . . . . ?
N7 Gd1 N5 O4 43(6) . . . . ?
N2 Gd1 O7 N6 -15.6(13) . . . . ?
N2 Gd1 O5 N5 43.7(4) . . . . ?
N2 Gd1 O9 N7 23.0(4) . . . . ?
N2 Gd1 O6 N6 -179.9(4) . . . . ?
N2 Gd1 O2 C24 -13.2(6) . . . . ?
N2 Gd1 O11 N7 -140.8(4) . . . . ?
N2 Gd1 O1 C13 54.9(6) . . . . ?
N2 Gd1 N7 O9 -158.7(4) . . . . ?
N2 Gd1 N7 O10 -62(3) . . . . ?
N2 Gd1 N7 O11 35.8(4) . . . . ?
N2 Gd1 N6 O7 175.4(4) . . . . ?
N2 Gd1 N6 O6 0.2(6) . . . . ?
N2 Gd1 N6 O8 -112(13) . . . . ?
N2 Gd1 N1 C12 0.4(5) . . . . ?
N2 Gd1 N1 C1 -176.2(6) . . . . ?
N2 Gd1 O3 N5 -142.8(4) . . . . ?
N2 Gd1 N5 O5 -139.8(4) . . . . ?
N2 Gd1 N5 O3 34.6(4) . . . . ?
N2 Gd1 N5 O4 131(6) . . . . ?
N2 C11 C12 N1 2.3(10) . . . . ?
N2 C11 C12 C4 179.2(7) . . . . ?
N2 C11 C7 C8 -1.2(12) . . . . ?
N2 C11 C7 C6 -179.5(7) . . . . ?
N2 C10 C24 O2 -14.3(10) . . . . ?
N2 C10 C24 N4 169.2(7) . . . . ?
N1 Gd1 O7 N6 135.0(4) . . . . ?
N1 Gd1 O5 N5 -26.3(5) . . . . ?
N1 Gd1 O9 N7 73.8(4) . . . . ?
N1 Gd1 O6 N6 -94.4(6) . . . . ?
N1 Gd1 O2 C24 -21.2(7) . . . . ?
N1 Gd1 O11 N7 -73.0(4) . . . . ?
N1 Gd1 O1 C13 31.4(5) . . . . ?
N1 Gd1 N7 O9 -96.9(4) . . . . ?
N1 Gd1 N7 O10 0(3) . . . . ?
N1 Gd1 N7 O11 97.6(4) . . . . ?
N1 Gd1 N2 C11 1.0(5) . . . . ?
N1 Gd1 N2 C10 175.8(6) . . . . ?
N1 Gd1 N6 O7 -65.1(5) . . . . ?
N1 Gd1 N6 O6 119.7(5) . . . . ?
N1 Gd1 N6 O8 8(13) . . . . ?
N1 Gd1 O3 N5 149.3(5) . . . . ?
N1 Gd1 N5 O5 156.8(4) . . . . ?
N1 Gd1 N5 O3 -28.8(4) . . . . ?
N1 Gd1 N5 O4 68(6) . . . . ?
N1 C12 C4 C3 0.3(11) . . . . ?
N1 C12 C4 C5 175.4(7) . . . . ?
N1 C1 C2 C3 -2.1(12) . . . . ?
C9 C10 C24 O2 161.5(8) . . . . ?
C9 C10 C24 N4 -15.0(12) . . . . ?
N4 C25 C26 C27 -177.4(7) . . . . ?
N4 C25 C30 C29 176.9(7) . . . . ?
N3 C13 C1 N1 -158.9(7) . . . . ?
N3 C13 C1 C2 28.6(12) . . . . ?
C11 N2 C10 C9 2.7(11) . . . . ?
C11 N2 C10 C24 178.8(6) . . . . ?
C11 C12 C4 C3 -176.3(7) . . . . ?
C11 C12 C4 C5 -1.2(11) . . . . ?
C11 C7 C8 C9 1.0(12) . . . . ?
C11 C7 C6 C5 2.2(12) . . . . ?
C12 N1 C1 C13 -170.6(7) . . . . ?
C12 N1 C1 C2 2.5(11) . . . . ?
C12 C11 C7 C8 175.1(7) . . . . ?
C12 C11 C7 C6 -3.2(11) . . . . ?
C12 C4 C3 C2 0.1(11) . . . . ?
C12 C4 C5 C6 0.2(12) . . . . ?
C10 N2 C11 C12 -177.0(7) . . . . ?
C10 N2 C11 C7 -0.7(11) . . . . ?
C10 C9 C8 C7 0.9(12) . . . . ?
C24 N4 C25 C26 -66.9(11) . . . . ?
C24 N4 C25 C30 117.1(9) . . . . ?
C24 N4 C33 C34 90.0(9) . . . . ?
C25 N4 C24 O2 167.1(7) . . . . ?
C25 N4 C24 C10 -16.6(12) . . . . ?
C25 N4 C33 C34 -83.3(8) . . . . ?
C25 C26 C27 C28 1.6(12) . . . . ?
C26 C25 C30 C29 0.7(12) . . . . ?
C26 C27 C28 C29 -1.2(13) . . . . ?
C26 C27 C28 C31 178.1(8) . . . . ?
C13 N3 C14 C19 62.2(11) . . . . ?
C13 N3 C14 C15 -119.8(9) . . . . ?
C13 N3 C22 C23 -86.7(9) . . . . ?
C13 C1 C2 C3 169.7(8) . . . . ?
C1 N1 C12 C11 175.1(7) . . . . ?
C1 N1 C12 C4 -1.6(12) . . . . ?
C1 C2 C3 C4 0.8(13) . . . . ?
C7 C11 C12 N1 -174.2(7) . . . . ?
C7 C11 C12 C4 2.8(11) . . . . ?
C7 C6 C5 C4 -0.7(12) . . . . ?
C29 C28 C31 C32 92.1(10) . . . . ?
C19 C18 C17 C16 2.6(13) . . . . ?
C19 C18 C17 C20 -179.8(8) . . . . ?
C27 C28 C31 C32 -87.2(11) . . . . ?
C33 N4 C24 O2 -5.3(11) . . . . ?
C33 N4 C24 C10 171.0(7) . . . . ?
C33 N4 C25 C26 105.7(8) . . . . ?
C33 N4 C25 C30 -70.3(9) . . . . ?
C28 C29 C30 C25 -0.4(13) . . . . ?
C15 C16 C17 C18 -3.1(14) . . . . ?
C15 C16 C17 C20 179.5(8) . . . . ?
C14 N3 C13 O1 -164.5(7) . . . . ?
C14 N3 C13 C1 18.8(11) . . . . ?
C14 N3 C22 C23 78.3(8) . . . . ?
C14 C19 C18 C17 -2.1(13) . . . . ?
C14 C15 C16 C17 3.1(14) . . . . ?
C8 C9 C10 N2 -2.9(12) . . . . ?
C8 C9 C10 C24 -178.2(8) . . . . ?
C8 C7 C6 C5 -176.0(8) . . . . ?
C30 C25 C26 C27 -1.4(12) . . . . ?
C30 C29 C28 C27 0.6(13) . . . . ?
C30 C29 C28 C31 -178.7(8) . . . . ?
C6 C7 C8 C9 179.2(7) . . . . ?
C16 C15 C14 N3 179.5(8) . . . . ?
C16 C15 C14 C19 -2.5(13) . . . . ?
C22 N3 C13 O1 -0.4(11) . . . . ?
C22 N3 C13 C1 -177.1(7) . . . . ?
C22 N3 C14 C19 -102.0(9) . . . . ?
C22 N3 C14 C15 76.0(10) . . . . ?
C3 C4 C5 C6 174.9(8) . . . . ?
C18 C19 C14 N3 -179.9(8) . . . . ?
C18 C19 C14 C15 2.1(13) . . . . ?
C5 C4 C3 C2 -174.9(8) . . . . ?
C21 C20 C17 C16 45.0(13) . . . . ?
C21 C20 C17 C18 -132.4(9) . . . . ?
O3 Gd1 O7 N6 -141.2(4) . . . . ?
O3 Gd1 O5 N5 3.1(4) . . . . ?
O3 Gd1 O9 N7 106.0(4) . . . . ?
O3 Gd1 O6 N6 84.5(5) . . . . ?
O3 Gd1 O2 C24 -83.1(6) . . . . ?
O3 Gd1 O11 N7 -113.1(4) . . . . ?
O3 Gd1 O1 C13 107.4(5) . . . . ?
O3 Gd1 N7 O9 -101.6(4) . . . . ?
O3 Gd1 N7 O10 -4(3) . . . . ?
O3 Gd1 N7 O11 92.8(4) . . . . ?
O3 Gd1 N2 C11 -76.7(5) . . . . ?
O3 Gd1 N2 C10 98.1(6) . . . . ?
O3 Gd1 N6 O7 52.0(5) . . . . ?
O3 Gd1 N6 O6 -123.2(4) . . . . ?
O3 Gd1 N6 O8 125(13) . . . . ?
O3 Gd1 N1 C12 77.1(6) . . . . ?
O3 Gd1 N1 C1 -99.5(6) . . . . ?
O3 Gd1 N5 O5 -174.4(7) . . . . ?
O3 Gd1 N5 O4 96(6) . . . . ?
N5 Gd1 O7 N6 -129.1(4) . . . . ?
N5 Gd1 O9 N7 145.3(4) . . . . ?
N5 Gd1 O6 N6 69.9(5) . . . . ?
N5 Gd1 O2 C24 -109.0(6) . . . . ?
N5 Gd1 O11 N7 -124.8(5) . . . . ?
N5 Gd1 O1 C13 134.6(5) . . . . ?
N5 Gd1 N7 O9 -70.6(7) . . . . ?
N5 Gd1 N7 O10 27(3) . . . . ?
N5 Gd1 N7 O11 123.8(5) . . . . ?
N5 Gd1 N2 C11 -92.0(5) . . . . ?
N5 Gd1 N2 C10 82.8(6) . . . . ?
N5 Gd1 N6 O7 54.9(4) . . . . ?
N5 Gd1 N6 O6 -120.4(4) . . . . ?
N5 Gd1 N6 O8 128(13) . . . . ?
N5 Gd1 N1 C12 90.0(6) . . . . ?
N5 Gd1 N1 C1 -86.6(6) . . . . ?

# start Validation Reply Form
_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Residual Density on Gd1 2.80 eA-3
RESPONSE: The changing of crystal (distroy possibly) in process of experiment is a reason of high residual density on Gd1
;
# end Validation Reply Form
####################################################################### 
# 
# 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_dvdzn
_database_code_depnum_ccdc_archive 'CCDC 1404514'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_date             2015-05-08
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H68 N8 O4 Zn, C H2 Cl2, 2(N O3), H2 O'
_chemical_formula_sum            'C69 H72 Cl2 N10 O11 Zn'
_chemical_formula_weight         1353.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'zn1 c34 h34 n8 o8'
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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5779(9)
_cell_length_b                   19.4068(8)
_cell_length_c                   20.2775(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.656(6)
_cell_angle_gamma                90.00
_cell_volume                     6696.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.3220
_cell_measurement_theta_min      3.3040
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green-light
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1888
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37530
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9932
_diffrn_measured_fraction_theta_max 0.9932
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0061   38.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -90.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0061  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00  101.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811 -178.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811   77.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00    7.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  -57.0000   30.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0053625000
_diffrn_orient_matrix_UB_12      0.0242785000
_diffrn_orient_matrix_UB_13      0.0237621000
_diffrn_orient_matrix_UB_21      -0.0028518000
_diffrn_orient_matrix_UB_22      0.0268698000
_diffrn_orient_matrix_UB_23      -0.0246611000
_diffrn_orient_matrix_UB_31      -0.0412453000
_diffrn_orient_matrix_UB_32      -0.0049829000
_diffrn_orient_matrix_UB_33      -0.0168790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7581
_reflns_number_total             15293
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.02
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         15293
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1057
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1063P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2623
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.74447(3) 0.99918(3) 0.48762(3) 0.02345(17) Uani 1 1 d . . .
Cl1 Cl 0.16475(8) 0.63211(8) 0.25660(9) 0.0469(4) Uani 1 1 d . . .
Cl2 Cl 0.17000(10) 0.77792(9) 0.22711(11) 0.0586(5) Uani 1 1 d . . .
O5 O 0.6904(2) 0.88421(18) 0.3668(2) 0.0391(9) Uani 1 1 d . . .
O6 O 0.66324(18) 1.05640(17) 0.39074(17) 0.0272(8) Uani 1 1 d . . .
N7 N 0.6926(2) 1.0490(2) 0.5447(2) 0.0241(9) Uani 1 1 d . . .
O8 O 0.77228(18) 0.91253(18) 0.64178(17) 0.0288(8) Uani 1 1 d . . .
O9 O 0.82026(18) 1.10773(17) 0.54327(19) 0.0287(8) Uani 1 1 d . . .
O10 O 0.6428(2) 0.7277(3) 0.1300(3) 0.0644(14) Uani 1 1 d . . .
N11 N 0.7949(2) 0.9959(2) 0.4156(2) 0.0290(9) Uani 1 1 d . . .
N12 N 0.6622(2) 0.9220(2) 0.4876(2) 0.0247(9) Uani 1 1 d . . .
N13 N 0.7242(3) 0.7792(2) 0.4204(2) 0.0299(10) Uani 1 1 d . . .
O14 O 0.4778(2) 0.3112(2) 0.6512(3) 0.0577(12) Uani 1 1 d . . .
O15 O 0.7294(3) 0.6824(2) 0.2268(2) 0.0621(13) Uani 1 1 d . . .
C16 C 0.6392(2) 1.0122(2) 0.5589(2) 0.0213(10) Uani 1 1 d . . .
O17 O 0.6231(3) 0.6348(3) 0.2845(3) 0.0676(14) Uani 1 1 d G . .
H17A H 0.5942 0.6678 0.2870 0.101 Uiso 1 1 d G . .
H17B H 0.6662 0.6509 0.2857 0.101 Uiso 1 1 d G . .
N18 N 0.7697(2) 1.2146(2) 0.5365(2) 0.0267(9) Uani 1 1 d . . .
C1 C 0.6323(3) 1.2328(3) 0.4532(3) 0.0276(11) Uani 1 1 d . A .
H1 H 0.6335 1.1915 0.4303 0.033 Uiso 1 1 calc R . .
C2 C 0.6901(3) 0.8413(3) 0.4115(3) 0.0303(11) Uani 1 1 d . . .
N3 N 0.8554(2) 0.9489(2) 0.5524(2) 0.0250(9) Uani 1 1 d . . .
C4 C 0.6223(2) 0.9440(2) 0.5276(2) 0.0210(10) Uani 1 1 d . . .
N5 N 0.8630(2) 0.9865(2) 0.7185(2) 0.0285(10) Uani 1 1 d . . .
N1 N 0.6271(2) 1.0576(2) 0.2703(2) 0.0300(10) Uani 1 1 d . . .
O7 O 0.5925(3) 0.3186(2) 0.7358(3) 0.0639(13) Uani 1 1 d . . .
O1 O 0.7480(3) 0.6805(2) 0.1298(2) 0.0560(12) Uani 1 1 d . . .
O2 O 0.5771(3) 0.2596(3) 0.6437(3) 0.0752(16) Uani 1 1 d . . .
C10 C 0.7613(3) 1.0220(2) 0.3509(3) 0.0254(10) Uani 1 1 d . . .
C11 C 0.5921(3) 0.8159(3) 0.4666(3) 0.0328(12) Uani 1 1 d . . .
H11 H 0.5829 0.7728 0.4449 0.039 Uiso 1 1 calc R . .
C12 C 0.5513(3) 0.8375(3) 0.5060(3) 0.0315(12) Uani 1 1 d . . .
H12 H 0.5137 0.8089 0.5110 0.038 Uiso 1 1 calc R . .
C13 C 0.6486(3) 0.8608(3) 0.4599(3) 0.0263(11) Uani 1 1 d . . .
N14 N 0.5498(3) 0.2949(2) 0.6775(3) 0.0366(11) Uani 1 1 d . . .
C15 C 0.7062(2) 1.1144(3) 0.5655(2) 0.0243(10) Uani 1 1 d . . .
C3 C 0.5658(3) 0.9024(3) 0.5387(3) 0.0269(11) Uani 1 1 d . . .
C18 C 0.7701(3) 1.1468(3) 0.5463(3) 0.0258(11) Uani 1 1 d . . .
N19 N 0.7065(3) 0.6948(3) 0.1619(3) 0.0436(12) Uani 1 1 d . . .
C20 C 0.4875(3) 1.3770(3) 0.4320(3) 0.0512(11) Uani 1 1 d D . .
H20C H 0.4436 1.3466 0.4066 0.061 Uiso 0.537(10) 1 calc PR A 2
H20D H 0.4918 1.4089 0.3970 0.061 Uiso 0.537(10) 1 calc PR A 2
H20A H 0.5016 1.4252 0.4332 0.061 Uiso 0.463(10) 1 calc PR A 1
H20B H 0.4568 1.3644 0.3823 0.061 Uiso 0.463(10) 1 calc PR A 1
C21 C 0.8668(3) 0.9648(2) 0.4405(3) 0.0268(11) Uani 1 1 d . . .
C5 C 0.9844(3) 0.9279(3) 0.4252(3) 0.0337(12) Uani 1 1 d . . .
H5 H 1.0141 0.9251 0.3977 0.040 Uiso 1 1 calc R . .
C6 C 0.5405(3) 0.9958(3) 0.6075(3) 0.0329(13) Uani 1 1 d . . .
H6 H 0.5134 1.0125 0.6340 0.039 Uiso 1 1 calc R . .
C7 C 0.8366(3) 0.9417(3) 0.6628(3) 0.0268(11) Uani 1 1 d . . .
C8 C 0.9586(3) 0.8932(3) 0.6508(3) 0.0318(12) Uani 1 1 d . . .
H8 H 0.9778 0.8786 0.6985 0.038 Uiso 1 1 calc R . .
C9 C 1.0834(3) 1.0868(3) 0.8076(3) 0.0332(12) Uani 1 1 d . . .
C14 C 0.5254(3) 0.9317(3) 0.5805(3) 0.0323(12) Uani 1 1 d . . .
H14 H 0.4881 0.9052 0.5887 0.039 Uiso 1 1 calc R . .
C17 C 0.8872(3) 0.9290(2) 0.6210(3) 0.0231(10) Uani 1 1 d . . .
C19 C 0.5971(3) 1.0390(3) 0.5969(3) 0.0288(11) Uani 1 1 d . . .
C1A C 0.6796(3) 1.0477(3) 0.3371(3) 0.0274(11) Uani 1 1 d . . .
C1B C 0.6159(3) 1.1072(3) 0.6218(3) 0.0308(12) Uani 1 1 d . . .
H1B H 0.5921 1.1270 0.6497 0.037 Uiso 1 1 calc R . .
C1C C 0.9387(3) 1.0192(3) 0.7455(3) 0.0264(11) Uani 1 1 d . . .
C1D C 0.7612(3) 0.7586(3) 0.3701(3) 0.0373(13) Uani 1 1 d . . .
H1DA H 0.7364 0.7837 0.3252 0.045 Uiso 1 1 calc R . .
H1DB H 0.7525 0.7098 0.3596 0.045 Uiso 1 1 calc R . .
C1E C 0.9705(3) 0.9047(3) 0.5381(3) 0.0291(11) Uani 1 1 d . . .
C1F C 0.6425(3) 1.0831(3) 0.1585(3) 0.0398(14) Uani 1 1 d . . .
H1F H 0.6440 1.1299 0.1687 0.048 Uiso 1 1 calc R . .
C1G C 0.9095(3) 0.9621(3) 0.3961(3) 0.0296(12) Uani 1 1 d . . .
C1H C 0.6985(3) 1.2550(3) 0.5112(3) 0.0287(11) Uani 1 1 d . . .
C1I C 0.7808(4) 0.6555(3) 0.6057(3) 0.0447(14) Uani 1 1 d . . .
C1J C 0.7421(3) 0.7385(3) 0.4830(3) 0.0294(11) Uani 1 1 d . . .
C1K C 0.8479(3) 0.7731(3) 0.4016(3) 0.0420(14) Uani 1 1 d . . .
H1KA H 0.8701 0.7581 0.3686 0.063 Uiso 1 1 calc R . .
H1KB H 0.8726 0.7487 0.4463 0.063 Uiso 1 1 calc R . .
H1KC H 0.8566 0.8216 0.4100 0.063 Uiso 1 1 calc R . .
C1L C 0.6687(3) 1.1443(3) 0.6051(3) 0.0285(11) Uani 1 1 d . . .
H1L H 0.6795 1.1898 0.6204 0.034 Uiso 1 1 calc R . .
C1M C 0.5500(3) 1.0885(3) 0.2596(3) 0.0402(14) Uani 1 1 d . . .
H1MA H 0.5349 1.0731 0.2977 0.048 Uiso 1 1 calc R . .
H1MB H 0.5104 1.0725 0.2142 0.048 Uiso 1 1 calc R . .
C22 C 0.8382(3) 1.2452(2) 0.5267(3) 0.0302(11) Uani 1 1 d . . .
H22A H 0.8240 1.2907 0.5055 0.036 Uiso 1 1 calc R . .
H22B H 0.8511 1.2169 0.4936 0.036 Uiso 1 1 calc R . .
C23 C 0.8030(3) 1.0234(3) 0.3062(3) 0.0316(12) Uani 1 1 d . . .
H23 H 0.7810 1.0441 0.2611 0.038 Uiso 1 1 calc R . .
C24 C 0.6516(3) 0.9666(4) 0.0109(3) 0.0510(16) Uani 1 1 d . . .
H24A H 0.6897 0.9295 0.0224 0.061 Uiso 1 1 calc R . .
H24B H 0.6700 1.0039 -0.0103 0.061 Uiso 1 1 calc R . .
C25 C 1.0126(3) 0.8995(3) 0.4917(3) 0.0345(13) Uani 1 1 d . . .
H25 H 1.0603 0.8761 0.5081 0.041 Uiso 1 1 calc R . .
C26 C 0.8012(3) 0.7252(3) 0.6126(3) 0.0404(14) Uani 1 1 d . . .
H26 H 0.8281 0.7446 0.6579 0.048 Uiso 1 1 calc R . .
C27 C 1.0032(3) 0.9863(3) 0.7958(3) 0.0311(12) Uani 1 1 d . . .
H27 H 0.9984 0.9415 0.8098 0.037 Uiso 1 1 calc R . .
C28 C 1.0009(3) 0.8795(3) 0.6089(3) 0.0336(12) Uani 1 1 d . . .
H28 H 1.0475 0.8546 0.6272 0.040 Uiso 1 1 calc R . .
C29 C 1.0753(3) 1.0197(3) 0.8256(3) 0.0351(12) Uani 1 1 d . . .
H29 H 1.1188 0.9964 0.8581 0.042 Uiso 1 1 calc R . .
C30 C 1.0173(3) 1.1200(3) 0.7578(3) 0.0321(12) Uani 1 1 d . . .
H30 H 1.0217 1.1652 0.7448 0.039 Uiso 1 1 calc R . .
C31 C 0.8983(3) 0.9385(2) 0.5126(3) 0.0269(11) Uani 1 1 d . . .
C32 C 0.7805(3) 0.7654(3) 0.5502(3) 0.0348(12) Uani 1 1 d . . .
H32 H 0.7934 0.8120 0.5548 0.042 Uiso 1 1 calc R . .
C33 C 0.9456(3) 1.0871(3) 0.7273(3) 0.0328(12) Uani 1 1 d . . .
H33 H 0.9021 1.1103 0.6947 0.039 Uiso 1 1 calc R . .
C34 C 0.5642(3) 1.2724(3) 0.4292(3) 0.0317(12) Uani 1 1 d . . .
H34 H 0.5197 1.2569 0.3908 0.038 Uiso 1 1 calc R A .
C35 C 0.8759(3) 0.9942(3) 0.3295(3) 0.0315(12) Uani 1 1 d . . .
H35 H 0.9035 0.9958 0.3001 0.038 Uiso 1 1 calc R . .
C36 C 0.5521(3) 1.1658(3) 0.2593(3) 0.0439(14) Uani 1 1 d . . .
H36A H 0.5594 1.1815 0.2175 0.066 Uiso 1 1 calc R . .
H36B H 0.5948 1.1818 0.3019 0.066 Uiso 1 1 calc R . .
H36C H 0.5035 1.1836 0.2584 0.066 Uiso 1 1 calc R . .
C37 C 0.6460(3) 0.9921(4) 0.0799(3) 0.0462(16) Uani 1 1 d . . .
C38 C 0.8125(3) 1.0013(3) 0.7572(3) 0.0342(12) Uani 1 1 d . . .
H38A H 0.7595 0.9858 0.7285 0.041 Uiso 1 1 calc R . .
H38B H 0.8108 1.0506 0.7639 0.041 Uiso 1 1 calc R . .
C39 C 0.8423(3) 0.9659(3) 0.8298(3) 0.0450(15) Uani 1 1 d . . .
H39A H 0.8455 0.9172 0.8234 0.067 Uiso 1 1 calc R . .
H39B H 0.8068 0.9748 0.8526 0.067 Uiso 1 1 calc R . .
H39C H 0.8935 0.9834 0.8595 0.067 Uiso 1 1 calc R . .
C40 C 0.6981(3) 1.3172(3) 0.5436(3) 0.0409(14) Uani 1 1 d . A .
H40 H 0.7427 1.3330 0.5817 0.049 Uiso 1 1 calc R . .
C41 C 0.6355(3) 1.0361(3) 0.2062(3) 0.0327(12) Uani 1 1 d . . .
C42 C 0.7226(3) 0.6684(3) 0.4770(3) 0.0395(13) Uani 1 1 d . . .
H42 H 0.6960 0.6488 0.4317 0.047 Uiso 1 1 calc R . .
C43 C 0.9094(3) 1.2511(3) 0.5967(3) 0.0435(14) Uani 1 1 d . . .
H43A H 0.9488 1.2783 0.5895 0.065 Uiso 1 1 calc R . .
H43B H 0.9300 1.2060 0.6131 0.065 Uiso 1 1 calc R . .
H43C H 0.8949 1.2728 0.6321 0.065 Uiso 1 1 calc R . .
C44 C 0.6402(3) 0.9455(3) 0.1296(3) 0.0411(14) Uani 1 1 d . . .
H44 H 0.6404 0.8986 0.1202 0.049 Uiso 1 1 calc R . .
C45 C 0.6341(3) 0.9665(3) 0.1926(3) 0.0388(13) Uani 1 1 d . . .
H45 H 0.6292 0.9344 0.2246 0.047 Uiso 1 1 calc R . .
C46 C 0.7427(4) 0.6284(3) 0.5375(4) 0.0456(15) Uani 1 1 d . . .
H46 H 0.7304 0.5818 0.5325 0.055 Uiso 1 1 calc R . .
C47 C 1.1632(3) 1.1222(3) 0.8396(3) 0.0465(15) Uani 1 1 d . . .
H47A H 1.1628 1.1550 0.8755 0.056 Uiso 1 1 calc R . .
H47B H 1.2028 1.0878 0.8641 0.056 Uiso 1 1 calc R . .
C48 C 0.6474(3) 1.0613(3) 0.0953(3) 0.0402(14) Uani 1 1 d . . .
H48 H 0.6517 1.0936 0.0632 0.048 Uiso 1 1 calc R . .
C49 C 0.2126(3) 0.6967(3) 0.2276(4) 0.0466(15) Uani 1 1 d . . .
H49A H 0.2678 0.6979 0.2596 0.056 Uiso 1 1 calc R . .
H49B H 0.2086 0.6858 0.1796 0.056 Uiso 1 1 calc R . .
C50 C 0.5620(4) 1.3336(3) 0.4613(3) 0.0512(11) Uani 1 1 d . A .
C51 C 0.6279(4) 1.3567(3) 0.5175(3) 0.0508(17) Uani 1 1 d . . .
H51 H 0.6265 1.3988 0.5389 0.061 Uiso 1 1 calc R A .
C52 C 0.8034(5) 0.6112(4) 0.6725(4) 0.066(2) Uani 1 1 d . . .
H52A H 0.8342 0.6388 0.7142 0.079 Uiso 1 1 calc R . .
H52B H 0.7559 0.5972 0.6779 0.079 Uiso 1 1 calc R . .
C54 C 1.1872(4) 1.1598(3) 0.7858(4) 0.0550(17) Uani 1 1 d . . .
H54A H 1.1818 1.1295 0.7467 0.083 Uiso 1 1 calc R . .
H54B H 1.2410 1.1744 0.8092 0.083 Uiso 1 1 calc R . .
H54C H 1.1541 1.1994 0.7675 0.083 Uiso 1 1 calc R . .
C55 C 0.8498(5) 0.5475(4) 0.6722(4) 0.070(2) Uani 1 1 d . . .
H55A H 0.8195 0.5192 0.6318 0.106 Uiso 1 1 calc R . .
H55B H 0.8614 0.5222 0.7160 0.106 Uiso 1 1 calc R . .
H55C H 0.8979 0.5607 0.6687 0.106 Uiso 1 1 calc R . .
C56 C 0.5714(4) 0.9407(4) -0.0443(3) 0.064(2) Uani 1 1 d . . .
H56A H 0.5770 0.9250 -0.0869 0.095 Uiso 1 1 calc R . .
H56B H 0.5339 0.9776 -0.0566 0.095 Uiso 1 1 calc R . .
H56C H 0.5534 0.9034 -0.0237 0.095 Uiso 1 1 calc R . .
C1N C 0.4679(7) 1.4186(7) 0.4875(5) 0.0512(11) Uani 0.537(10) 1 d PD A 2
H1NA H 0.4814 1.3921 0.5308 0.077 Uiso 0.537(10) 1 calc PR A 2
H1NB H 0.4127 1.4289 0.4679 0.077 Uiso 0.537(10) 1 calc PR A 2
H1NC H 0.4973 1.4608 0.4982 0.077 Uiso 0.537(10) 1 calc PR A 2
C1O C 0.4379(7) 1.3669(8) 0.4754(7) 0.0512(11) Uani 0.463(10) 1 d PD A 1
H1OA H 0.4047 1.3273 0.4576 0.077 Uiso 0.463(10) 1 calc PR A 1
H1OB H 0.4060 1.4070 0.4707 0.077 Uiso 0.463(10) 1 calc PR A 1
H1OC H 0.4717 1.3600 0.5251 0.077 Uiso 0.463(10) 1 calc PR 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
Zn1 O6 2.234(3) . ?
Zn1 N7 2.025(4) . ?
Zn1 N11 2.027(4) . ?
Zn1 N12 2.141(4) . ?
Zn1 N3 2.180(4) . ?
Cl1 C49 1.767(6) . ?
Cl2 C49 1.762(6) . ?
O5 C2 1.233(6) . ?
O6 C1A 1.253(6) . ?
N7 C16 1.343(6) . ?
N7 C15 1.331(6) . ?
O8 C7 1.234(5) . ?
O9 C18 1.223(5) . ?
O10 N19 1.271(6) . ?
N11 C10 1.308(6) . ?
N11 C21 1.365(6) . ?
N12 C4 1.368(6) . ?
N12 C13 1.295(6) . ?
N13 C2 1.340(6) . ?
N13 C1D 1.495(6) . ?
N13 C1J 1.417(7) . ?
O14 N14 1.264(6) . ?
O15 N19 1.232(6) . ?
C16 C4 1.446(6) . ?
C16 C19 1.399(6) . ?
O17 H17A 0.8503 . ?
O17 H17B 0.8501 . ?
N18 C18 1.330(6) . ?
N18 C1H 1.442(6) . ?
N18 C22 1.489(6) . ?
C1 H1 0.9300 . ?
C1 C1H 1.387(7) . ?
C1 C34 1.390(7) . ?
C2 C13 1.518(7) . ?
N3 C17 1.331(6) . ?
N3 C31 1.359(6) . ?
C4 C3 1.411(6) . ?
N5 C7 1.351(6) . ?
N5 C1C 1.437(6) . ?
N5 C38 1.472(6) . ?
N1 C1A 1.328(6) . ?
N1 C1M 1.487(6) . ?
N1 C41 1.432(6) . ?
O7 N14 1.218(6) . ?
O1 N19 1.225(6) . ?
O2 N14 1.216(6) . ?
C10 C1A 1.512(7) . ?
C10 C23 1.410(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(7) . ?
C11 C13 1.411(7) . ?
C12 H12 0.9300 . ?
C12 C3 1.398(7) . ?
C15 C18 1.526(6) . ?
C15 C1L 1.384(6) . ?
C3 C14 1.453(7) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C50 1.522(8) . ?
C20 C1N 1.542(5) . ?
C20 C1O 1.519(5) . ?
C21 C1G 1.420(6) . ?
C21 C31 1.433(7) . ?
C5 H5 0.9300 . ?
C5 C1G 1.439(7) . ?
C5 C25 1.352(8) . ?
C6 H6 0.9300 . ?
C6 C14 1.344(8) . ?
C6 C19 1.427(7) . ?
C7 C17 1.518(6) . ?
C8 H8 0.9300 . ?
C8 C17 1.401(6) . ?
C8 C28 1.395(7) . ?
C9 C29 1.376(8) . ?
C9 C30 1.396(7) . ?
C9 C47 1.524(7) . ?
C14 H14 0.9300 . ?
C19 C1B 1.409(7) . ?
C1B H1B 0.9300 . ?
C1B C1L 1.365(7) . ?
C1C C27 1.378(7) . ?
C1C C33 1.387(7) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1K 1.502(8) . ?
C1E C25 1.450(7) . ?
C1E C28 1.402(8) . ?
C1E C31 1.393(6) . ?
C1F H1F 0.9300 . ?
C1F C41 1.374(7) . ?
C1F C48 1.386(8) . ?
C1G C35 1.387(7) . ?
C1H C40 1.376(7) . ?
C1I C26 1.396(8) . ?
C1I C46 1.380(9) . ?
C1I C52 1.516(9) . ?
C1J C32 1.363(7) . ?
C1J C42 1.401(7) . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 0.9600 . ?
C1L H1L 0.9300 . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M C36 1.500(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C43 1.507(7) . ?
C23 H23 0.9300 . ?
C23 C35 1.366(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C37 1.527(8) . ?
C24 C56 1.546(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C32 1.404(8) . ?
C27 H27 0.9300 . ?
C27 C29 1.390(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C33 1.379(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C50 1.364(8) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C44 1.389(8) . ?
C37 C48 1.378(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.513(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C51 1.420(7) . ?
C41 C45 1.377(8) . ?
C42 H42 0.9300 . ?
C42 C46 1.371(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.388(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C54 1.520(9) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.370(9) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C55 1.507(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C1N H1NA 0.9600 . ?
C1N H1NB 0.9600 . ?
C1N H1NC 0.9600 . ?
C1O H1OA 0.9600 . ?
C1O H1OB 0.9600 . ?
C1O H1OC 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
N7 Zn1 O6 87.52(14) . . ?
N7 Zn1 N11 152.94(17) . . ?
N7 Zn1 N12 80.20(15) . . ?
N7 Zn1 N3 114.87(16) . . ?
N11 Zn1 O6 74.15(14) . . ?
N11 Zn1 N12 120.95(16) . . ?
N11 Zn1 N3 79.75(16) . . ?
N12 Zn1 O6 96.76(14) . . ?
N12 Zn1 N3 100.89(15) . . ?
N3 Zn1 O6 153.42(14) . . ?
C1A O6 Zn1 112.5(3) . . ?
C16 N7 Zn1 115.5(3) . . ?
C15 N7 Zn1 124.3(3) . . ?
C15 N7 C16 120.1(4) . . ?
C10 N11 Zn1 122.5(3) . . ?
C10 N11 C21 122.9(4) . . ?
C21 N11 Zn1 114.5(3) . . ?
C4 N12 Zn1 109.7(3) . . ?
C13 N12 Zn1 131.0(3) . . ?
C13 N12 C4 119.1(4) . . ?
C2 N13 C1D 118.1(4) . . ?
C2 N13 C1J 123.4(4) . . ?
C1J N13 C1D 117.1(4) . . ?
N7 C16 C4 116.2(4) . . ?
N7 C16 C19 122.9(4) . . ?
C19 C16 C4 120.7(4) . . ?
H17A O17 H17B 109.5 . . ?
C18 N18 C1H 122.7(4) . . ?
C18 N18 C22 117.5(4) . . ?
C1H N18 C22 116.5(4) . . ?
C1H C1 H1 120.1 . . ?
C1H C1 C34 119.9(5) . . ?
C34 C1 H1 120.1 . . ?
O5 C2 N13 124.4(5) . . ?
O5 C2 C13 117.4(4) . . ?
N13 C2 C13 118.2(5) . . ?
C17 N3 Zn1 132.6(3) . . ?
C17 N3 C31 117.2(4) . . ?
C31 N3 Zn1 110.2(3) . . ?
N12 C4 C16 118.2(4) . . ?
N12 C4 C3 122.0(4) . . ?
C3 C4 C16 119.8(4) . . ?
C7 N5 C1C 125.0(4) . . ?
C7 N5 C38 118.4(4) . . ?
C1C N5 C38 116.5(4) . . ?
C1A N1 C1M 118.6(4) . . ?
C1A N1 C41 125.5(4) . . ?
C41 N1 C1M 115.7(4) . . ?
N11 C10 C1A 110.7(4) . . ?
N11 C10 C23 119.3(5) . . ?
C23 C10 C1A 130.0(5) . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C13 118.3(5) . . ?
C13 C11 H11 120.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C3 120.4(5) . . ?
C3 C12 H12 119.8 . . ?
N12 C13 C2 116.6(4) . . ?
N12 C13 C11 123.1(5) . . ?
C11 C13 C2 119.9(5) . . ?
O7 N14 O14 119.0(5) . . ?
O2 N14 O14 120.8(5) . . ?
O2 N14 O7 120.1(5) . . ?
N7 C15 C18 112.4(4) . . ?
N7 C15 C1L 120.6(4) . . ?
C1L C15 C18 126.8(5) . . ?
C4 C3 C14 117.4(5) . . ?
C12 C3 C4 117.0(4) . . ?
C12 C3 C14 125.6(5) . . ?
O9 C18 N18 124.4(4) . . ?
O9 C18 C15 116.4(4) . . ?
N18 C18 C15 119.2(4) . . ?
O15 N19 O10 119.6(5) . . ?
O1 N19 O10 119.9(5) . . ?
O1 N19 O15 120.2(6) . . ?
H20C C20 H20D 107.3 . . ?
H20C C20 H20A 139.5 . . ?
H20C C20 H20B 43.7 . . ?
H20D C20 H20A 45.6 . . ?
H20D C20 H20B 65.5 . . ?
H20A C20 H20B 107.9 . . ?
C50 C20 H20C 108.1 . . ?
C50 C20 H20D 108.1 . . ?
C50 C20 H20A 109.3 . . ?
C50 C20 H20B 109.3 . . ?
C50 C20 C1N 116.7(6) . . ?
C1N C20 H20C 108.1 . . ?
C1N C20 H20D 108.1 . . ?
C1N C20 H20A 67.4 . . ?
C1N C20 H20B 132.7 . . ?
C1O C20 H20C 69.7 . . ?
C1O C20 H20D 138.8 . . ?
C1O C20 H20A 109.3 . . ?
C1O C20 H20B 109.3 . . ?
C1O C20 C50 111.7(7) . . ?
C1O C20 C1N 43.1(7) . . ?
N11 C21 C1G 119.7(5) . . ?
N11 C21 C31 118.1(4) . . ?
C1G C21 C31 122.1(5) . . ?
C1G C5 H5 119.3 . . ?
C25 C5 H5 119.3 . . ?
C25 C5 C1G 121.4(5) . . ?
C14 C6 H6 119.1 . . ?
C14 C6 C19 121.9(5) . . ?
C19 C6 H6 119.1 . . ?
O8 C7 N5 124.1(4) . . ?
O8 C7 C17 117.5(4) . . ?
N5 C7 C17 118.3(4) . . ?
C17 C8 H8 120.1 . . ?
C28 C8 H8 120.1 . . ?
C28 C8 C17 119.9(5) . . ?
C29 C9 C30 118.1(5) . . ?
C29 C9 C47 120.3(5) . . ?
C30 C9 C47 121.6(5) . . ?
C3 C14 H14 119.1 . . ?
C6 C14 C3 121.9(5) . . ?
C6 C14 H14 119.1 . . ?
N3 C17 C7 114.9(4) . . ?
N3 C17 C8 122.8(4) . . ?
C8 C17 C7 122.1(4) . . ?
C16 C19 C6 118.2(5) . . ?
C16 C19 C1B 115.7(4) . . ?
C1B C19 C6 126.1(5) . . ?
O6 C1A N1 122.0(4) . . ?
O6 C1A C10 117.3(4) . . ?
N1 C1A C10 120.6(4) . . ?
C19 C1B H1B 119.8 . . ?
C1L C1B C19 120.4(5) . . ?
C1L C1B H1B 119.8 . . ?
C27 C1C N5 120.3(5) . . ?
C27 C1C C33 119.4(4) . . ?
C33 C1C N5 119.9(4) . . ?
N13 C1D H1DA 109.3 . . ?
N13 C1D H1DB 109.3 . . ?
N13 C1D C1K 111.6(4) . . ?
H1DA C1D H1DB 108.0 . . ?
C1K C1D H1DA 109.3 . . ?
C1K C1D H1DB 109.3 . . ?
C28 C1E C25 122.7(5) . . ?
C31 C1E C25 118.8(5) . . ?
C31 C1E C28 118.5(5) . . ?
C41 C1F H1F 119.7 . . ?
C41 C1F C48 120.6(6) . . ?
C48 C1F H1F 119.7 . . ?
C21 C1G C5 116.8(5) . . ?
C35 C1G C21 116.9(5) . . ?
C35 C1G C5 126.2(5) . . ?
C1 C1H N18 120.5(4) . . ?
C40 C1H N18 119.2(5) . . ?
C40 C1H C1 120.3(4) . . ?
C26 C1I C52 119.6(6) . . ?
C46 C1I C26 118.6(6) . . ?
C46 C1I C52 121.8(6) . . ?
C32 C1J N13 121.4(5) . . ?
C32 C1J C42 118.3(5) . . ?
C42 C1J N13 120.2(5) . . ?
C1D C1K H1KA 109.5 . . ?
C1D C1K H1KB 109.5 . . ?
C1D C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C15 C1L H1L 120.0 . . ?
C1B C1L C15 120.1(5) . . ?
C1B C1L H1L 120.0 . . ?
N1 C1M H1MA 109.2 . . ?
N1 C1M H1MB 109.2 . . ?
N1 C1M C36 112.2(4) . . ?
H1MA C1M H1MB 107.9 . . ?
C36 C1M H1MA 109.2 . . ?
C36 C1M H1MB 109.2 . . ?
N18 C22 H22A 109.1 . . ?
N18 C22 H22B 109.1 . . ?
N18 C22 C43 112.3(4) . . ?
H22A C22 H22B 107.9 . . ?
C43 C22 H22A 109.1 . . ?
C43 C22 H22B 109.1 . . ?
C10 C23 H23 120.2 . . ?
C35 C23 C10 119.6(5) . . ?
C35 C23 H23 120.2 . . ?
H24A C24 H24B 108.0 . . ?
C37 C24 H24A 109.3 . . ?
C37 C24 H24B 109.3 . . ?
C37 C24 C56 111.5(5) . . ?
C56 C24 H24A 109.3 . . ?
C56 C24 H24B 109.3 . . ?
C5 C25 C1E 121.7(5) . . ?
C5 C25 H25 119.1 . . ?
C1E C25 H25 119.1 . . ?
C1I C26 H26 120.6 . . ?
C1I C26 C32 118.9(6) . . ?
C32 C26 H26 120.6 . . ?
C1C C27 H27 119.8 . . ?
C1C C27 C29 120.4(5) . . ?
C29 C27 H27 119.8 . . ?
C8 C28 C1E 117.6(5) . . ?
C8 C28 H28 121.2 . . ?
C1E C28 H28 121.2 . . ?
C9 C29 C27 120.9(5) . . ?
C9 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C9 C30 H30 119.3 . . ?
C33 C30 C9 121.5(5) . . ?
C33 C30 H30 119.3 . . ?
N3 C31 C21 117.2(4) . . ?
N3 C31 C1E 123.8(5) . . ?
C1E C31 C21 119.0(4) . . ?
C1J C32 C26 122.1(5) . . ?
C1J C32 H32 118.9 . . ?
C26 C32 H32 118.9 . . ?
C1C C33 H33 120.2 . . ?
C30 C33 C1C 119.7(5) . . ?
C30 C33 H33 120.2 . . ?
C1 C34 H34 119.6 . . ?
C50 C34 C1 120.8(5) . . ?
C50 C34 H34 119.6 . . ?
C1G C35 H35 119.3 . . ?
C23 C35 C1G 121.3(5) . . ?
C23 C35 H35 119.3 . . ?
C1M C36 H36A 109.5 . . ?
C1M C36 H36B 109.5 . . ?
C1M C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C37 C24 120.5(6) . . ?
C48 C37 C24 121.4(6) . . ?
C48 C37 C44 118.0(5) . . ?
N5 C38 H38A 109.3 . . ?
N5 C38 H38B 109.3 . . ?
N5 C38 C39 111.6(4) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1H C40 H40 120.8 . . ?
C1H C40 C51 118.5(5) . . ?
C51 C40 H40 120.8 . . ?
C1F C41 N1 121.4(5) . . ?
C1F C41 C45 120.6(5) . . ?
C45 C41 N1 117.9(5) . . ?
C1J C42 H42 119.9 . . ?
C46 C42 C1J 120.2(6) . . ?
C46 C42 H42 119.9 . . ?
C22 C43 H43A 109.5 . . ?
C22 C43 H43B 109.5 . . ?
C22 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44 118.8 . . ?
C45 C44 C37 122.4(6) . . ?
C45 C44 H44 118.8 . . ?
C41 C45 C44 118.0(6) . . ?
C41 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C1I C46 H46 119.1 . . ?
C42 C46 C1I 121.9(6) . . ?
C42 C46 H46 119.1 . . ?
C9 C47 H47A 108.4 . . ?
C9 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C54 C47 C9 115.3(5) . . ?
C54 C47 H47A 108.4 . . ?
C54 C47 H47B 108.4 . . ?
C1F C48 H48 119.9 . . ?
C37 C48 C1F 120.3(5) . . ?
C37 C48 H48 119.9 . . ?
Cl1 C49 H49A 109.5 . . ?
Cl1 C49 H49B 109.5 . . ?
Cl2 C49 Cl1 110.6(3) . . ?
Cl2 C49 H49A 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C34 C50 C20 119.5(6) . . ?
C34 C50 C51 119.6(5) . . ?
C51 C50 C20 120.8(6) . . ?
C40 C51 H51 119.5 . . ?
C50 C51 C40 120.9(6) . . ?
C50 C51 H51 119.5 . . ?
C1I C52 H52A 108.6 . . ?
C1I C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C55 C52 C1I 114.5(6) . . ?
C55 C52 H52A 108.6 . . ?
C55 C52 H52B 108.6 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C24 C56 H56A 109.5 . . ?
C24 C56 H56B 109.5 . . ?
C24 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C20 C1N H1NA 109.5 . . ?
C20 C1N H1NB 109.5 . . ?
C20 C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
C20 C1O H1OA 109.5 . . ?
C20 C1O H1OB 109.5 . . ?
C20 C1O H1OC 109.5 . . ?

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
Zn1 O6 C1A N1 158.2(4) . . . . ?
Zn1 O6 C1A C10 -19.2(5) . . . . ?
Zn1 N7 C16 C4 -4.0(5) . . . . ?
Zn1 N7 C16 C19 -179.1(4) . . . . ?
Zn1 N7 C15 C18 -4.2(5) . . . . ?
Zn1 N7 C15 C1L -179.3(3) . . . . ?
Zn1 N11 C10 C1A -5.1(6) . . . . ?
Zn1 N11 C10 C23 174.2(4) . . . . ?
Zn1 N11 C21 C1G -177.2(3) . . . . ?
Zn1 N11 C21 C31 0.0(6) . . . . ?
Zn1 N12 C4 C16 2.1(5) . . . . ?
Zn1 N12 C4 C3 -178.1(3) . . . . ?
Zn1 N12 C13 C2 -8.0(7) . . . . ?
Zn1 N12 C13 C11 178.7(4) . . . . ?
Zn1 N3 C17 C7 1.6(6) . . . . ?
Zn1 N3 C17 C8 176.0(4) . . . . ?
Zn1 N3 C31 C21 3.6(5) . . . . ?
Zn1 N3 C31 C1E -177.1(4) . . . . ?
O5 C2 C13 N12 -44.7(7) . . . . ?
O5 C2 C13 C11 128.8(5) . . . . ?
O6 Zn1 N7 C16 101.2(3) . . . . ?
O6 Zn1 N7 C15 -76.3(4) . . . . ?
O6 Zn1 N11 C10 -3.0(4) . . . . ?
O6 Zn1 N11 C21 176.4(4) . . . . ?
O6 Zn1 N12 C4 -89.4(3) . . . . ?
O6 Zn1 N12 C13 93.9(4) . . . . ?
O6 Zn1 N3 C17 165.0(4) . . . . ?
O6 Zn1 N3 C31 -13.6(5) . . . . ?
N7 Zn1 O6 C1A 172.2(3) . . . . ?
N7 Zn1 N11 C10 -52.1(6) . . . . ?
N7 Zn1 N11 C21 127.3(4) . . . . ?
N7 Zn1 N12 C4 -3.1(3) . . . . ?
N7 Zn1 N12 C13 -179.8(5) . . . . ?
N7 Zn1 N3 C17 19.9(5) . . . . ?
N7 Zn1 N3 C31 -158.7(3) . . . . ?
N7 C16 C4 N12 1.1(6) . . . . ?
N7 C16 C4 C3 -178.7(4) . . . . ?
N7 C16 C19 C6 178.6(4) . . . . ?
N7 C16 C19 C1B -2.0(7) . . . . ?
N7 C15 C18 O9 -28.8(6) . . . . ?
N7 C15 C18 N18 153.5(4) . . . . ?
N7 C15 C1L C1B -1.5(7) . . . . ?
O8 C7 C17 N3 61.4(6) . . . . ?
O8 C7 C17 C8 -113.1(6) . . . . ?
N11 Zn1 O6 C1A 12.4(3) . . . . ?
N11 Zn1 N7 C16 147.9(4) . . . . ?
N11 Zn1 N7 C15 -29.5(6) . . . . ?
N11 Zn1 N12 C4 -165.0(3) . . . . ?
N11 Zn1 N12 C13 18.4(5) . . . . ?
N11 Zn1 N3 C17 175.9(5) . . . . ?
N11 Zn1 N3 C31 -2.7(3) . . . . ?
N11 C10 C1A O6 16.8(6) . . . . ?
N11 C10 C1A N1 -160.5(5) . . . . ?
N11 C10 C23 C35 3.6(8) . . . . ?
N11 C21 C1G C5 -179.2(4) . . . . ?
N11 C21 C1G C35 2.2(7) . . . . ?
N11 C21 C31 N3 -2.6(7) . . . . ?
N11 C21 C31 C1E 178.0(4) . . . . ?
N12 Zn1 O6 C1A -107.9(3) . . . . ?
N12 Zn1 N7 C16 3.9(3) . . . . ?
N12 Zn1 N7 C15 -173.5(4) . . . . ?
N12 Zn1 N11 C10 85.4(4) . . . . ?
N12 Zn1 N11 C21 -95.2(4) . . . . ?
N12 Zn1 N3 C17 -64.3(4) . . . . ?
N12 Zn1 N3 C31 117.1(3) . . . . ?
N12 C4 C3 C12 -0.8(7) . . . . ?
N12 C4 C3 C14 -178.4(4) . . . . ?
N13 C2 C13 N12 134.8(5) . . . . ?
N13 C2 C13 C11 -51.7(7) . . . . ?
N13 C1J C32 C26 -177.6(5) . . . . ?
N13 C1J C42 C46 177.4(5) . . . . ?
C16 N7 C15 C18 178.5(4) . . . . ?
C16 N7 C15 C1L 3.4(7) . . . . ?
C16 C4 C3 C12 179.0(4) . . . . ?
C16 C4 C3 C14 1.3(6) . . . . ?
C16 C19 C1B C1L 3.7(7) . . . . ?
N18 C1H C40 C51 179.2(5) . . . . ?
C1 C1H C40 C51 1.9(8) . . . . ?
C1 C34 C50 C20 177.7(5) . . . . ?
C1 C34 C50 C51 0.6(9) . . . . ?
C2 N13 C1D C1K 96.0(6) . . . . ?
C2 N13 C1J C32 -49.0(7) . . . . ?
C2 N13 C1J C42 133.1(5) . . . . ?
N3 Zn1 O6 C1A 23.5(5) . . . . ?
N3 Zn1 N7 C16 -93.6(3) . . . . ?
N3 Zn1 N7 C15 88.9(4) . . . . ?
N3 Zn1 N11 C10 -178.0(4) . . . . ?
N3 Zn1 N11 C21 1.4(3) . . . . ?
N3 Zn1 N12 C4 110.5(3) . . . . ?
N3 Zn1 N12 C13 -66.1(5) . . . . ?
C4 N12 C13 C2 175.6(4) . . . . ?
C4 N12 C13 C11 2.3(7) . . . . ?
C4 C16 C19 C6 3.7(7) . . . . ?
C4 C16 C19 C1B -176.9(4) . . . . ?
C4 C3 C14 C6 0.4(7) . . . . ?
N5 C7 C17 N3 -115.6(5) . . . . ?
N5 C7 C17 C8 69.9(6) . . . . ?
N5 C1C C27 C29 -175.6(5) . . . . ?
N5 C1C C33 C30 175.0(4) . . . . ?
N1 C41 C45 C44 178.4(5) . . . . ?
C10 N11 C21 C1G 2.3(7) . . . . ?
C10 N11 C21 C31 179.4(4) . . . . ?
C10 C23 C35 C1G 0.9(8) . . . . ?
C11 C12 C3 C4 1.4(7) . . . . ?
C11 C12 C3 C14 178.8(5) . . . . ?
C12 C11 C13 N12 -1.7(8) . . . . ?
C12 C11 C13 C2 -174.8(5) . . . . ?
C12 C3 C14 C6 -177.0(5) . . . . ?
C13 N12 C4 C16 179.2(4) . . . . ?
C13 N12 C4 C3 -1.0(7) . . . . ?
C13 C11 C12 C3 -0.2(8) . . . . ?
C15 N7 C16 C4 173.6(4) . . . . ?
C15 N7 C16 C19 -1.5(7) . . . . ?
C18 N18 C1H C1 -46.0(7) . . . . ?
C18 N18 C1H C40 136.6(6) . . . . ?
C18 N18 C22 C43 -76.6(6) . . . . ?
C18 C15 C1L C1B -175.9(4) . . . . ?
C20 C50 C51 C40 -178.2(6) . . . . ?
C21 N11 C10 C1A 175.5(4) . . . . ?
C21 N11 C10 C23 -5.2(8) . . . . ?
C21 C1G C35 C23 -3.7(8) . . . . ?
C5 C1G C35 C23 177.9(5) . . . . ?
C6 C19 C1B C1L -177.0(5) . . . . ?
C7 N5 C1C C27 -85.6(6) . . . . ?
C7 N5 C1C C33 101.7(6) . . . . ?
C7 N5 C38 C39 105.2(6) . . . . ?
C9 C30 C33 C1C -1.0(8) . . . . ?
C14 C6 C19 C16 -2.0(7) . . . . ?
C14 C6 C19 C1B 178.7(5) . . . . ?
C17 N3 C31 C21 -175.3(4) . . . . ?
C17 N3 C31 C1E 4.1(7) . . . . ?
C17 C8 C28 C1E 2.1(8) . . . . ?
C19 C16 C4 N12 176.3(4) . . . . ?
C19 C16 C4 C3 -3.4(7) . . . . ?
C19 C6 C14 C3 0.0(8) . . . . ?
C19 C1B C1L C15 -2.1(8) . . . . ?
C1A N1 C1M C36 87.0(6) . . . . ?
C1A N1 C41 C1F -113.2(6) . . . . ?
C1A N1 C41 C45 68.6(7) . . . . ?
C1A C10 C23 C35 -177.3(5) . . . . ?
C1C N5 C7 O8 177.7(5) . . . . ?
C1C N5 C7 C17 -5.5(7) . . . . ?
C1C N5 C38 C39 -72.2(6) . . . . ?
C1C C27 C29 C9 2.3(8) . . . . ?
C1D N13 C2 O5 -3.8(8) . . . . ?
C1D N13 C2 C13 176.7(4) . . . . ?
C1D N13 C1J C32 117.2(5) . . . . ?
C1D N13 C1J C42 -60.7(6) . . . . ?
C1F C41 C45 C44 0.2(8) . . . . ?
C1G C21 C31 N3 174.5(4) . . . . ?
C1G C21 C31 C1E -4.9(7) . . . . ?
C1G C5 C25 C1E -2.6(8) . . . . ?
C1H N18 C18 O9 153.8(5) . . . . ?
C1H N18 C18 C15 -28.7(7) . . . . ?
C1H N18 C22 C43 123.5(5) . . . . ?
C1H C1 C34 C50 1.2(8) . . . . ?
C1H C40 C51 C50 -0.1(10) . . . . ?
C1I C26 C32 C1J -0.9(8) . . . . ?
C1J N13 C2 O5 162.2(5) . . . . ?
C1J N13 C2 C13 -17.2(7) . . . . ?
C1J N13 C1D C1K -71.0(6) . . . . ?
C1J C42 C46 C1I 1.3(9) . . . . ?
C1L C15 C18 O9 146.0(5) . . . . ?
C1L C15 C18 N18 -31.7(7) . . . . ?
C1M N1 C1A O6 7.9(7) . . . . ?
C1M N1 C1A C10 -174.8(5) . . . . ?
C1M N1 C41 C1F 71.9(6) . . . . ?
C1M N1 C41 C45 -106.3(6) . . . . ?
C22 N18 C18 O9 -4.8(7) . . . . ?
C22 N18 C18 C15 172.7(4) . . . . ?
C22 N18 C1H C1 112.8(5) . . . . ?
C22 N18 C1H C40 -64.6(6) . . . . ?
C23 C10 C1A O6 -162.4(5) . . . . ?
C23 C10 C1A N1 20.2(8) . . . . ?
C24 C37 C44 C45 -179.3(5) . . . . ?
C24 C37 C48 C1F -179.7(5) . . . . ?
C25 C5 C1G C21 0.1(7) . . . . ?
C25 C5 C1G C35 178.4(5) . . . . ?
C25 C1E C28 C8 174.0(5) . . . . ?
C25 C1E C31 N3 -177.1(5) . . . . ?
C25 C1E C31 C21 2.2(7) . . . . ?
C26 C1I C46 C42 -1.9(9) . . . . ?
C26 C1I C52 C55 -125.2(7) . . . . ?
C27 C1C C33 C30 2.2(7) . . . . ?
C28 C8 C17 N3 2.5(8) . . . . ?
C28 C8 C17 C7 176.6(4) . . . . ?
C28 C1E C25 C5 -175.9(5) . . . . ?
C28 C1E C31 N3 0.4(8) . . . . ?
C28 C1E C31 C21 179.7(5) . . . . ?
C29 C9 C30 C33 0.4(8) . . . . ?
C29 C9 C47 C54 132.0(6) . . . . ?
C30 C9 C29 C27 -1.0(8) . . . . ?
C30 C9 C47 C54 -45.6(8) . . . . ?
C31 N3 C17 C7 -179.9(4) . . . . ?
C31 N3 C17 C8 -5.5(7) . . . . ?
C31 C21 C1G C5 3.7(7) . . . . ?
C31 C21 C1G C35 -174.8(5) . . . . ?
C31 C1E C25 C5 1.5(8) . . . . ?
C31 C1E C28 C8 -3.4(8) . . . . ?
C32 C1J C42 C46 -0.5(8) . . . . ?
C33 C1C C27 C29 -2.9(7) . . . . ?
C34 C1 C1H N18 -179.7(5) . . . . ?
C34 C1 C1H C40 -2.4(8) . . . . ?
C34 C50 C51 C40 -1.1(10) . . . . ?
C37 C44 C45 C41 -1.3(8) . . . . ?
C38 N5 C7 O8 0.6(8) . . . . ?
C38 N5 C7 C17 177.4(4) . . . . ?
C38 N5 C1C C27 91.6(6) . . . . ?
C38 N5 C1C C33 -81.2(6) . . . . ?
C41 N1 C1A O6 -166.9(5) . . . . ?
C41 N1 C1A C10 10.4(7) . . . . ?
C41 N1 C1M C36 -97.7(5) . . . . ?
C41 C1F C48 C37 -0.6(9) . . . . ?
C42 C1J C32 C26 0.3(8) . . . . ?
C44 C37 C48 C1F -0.5(8) . . . . ?
C46 C1I C26 C32 1.6(8) . . . . ?
C46 C1I C52 C55 52.5(10) . . . . ?
C47 C9 C29 C27 -178.7(5) . . . . ?
C47 C9 C30 C33 178.0(5) . . . . ?
C48 C1F C41 N1 -177.4(5) . . . . ?
C48 C1F C41 C45 0.8(8) . . . . ?
C48 C37 C44 C45 1.5(8) . . . . ?
C52 C1I C26 C32 179.4(5) . . . . ?
C52 C1I C46 C42 -179.6(6) . . . . ?
C56 C24 C37 C44 75.1(7) . . . . ?
C56 C24 C37 C48 -105.8(7) . . . . ?
C1N C20 C50 C34 146.0(8) . . . . ?
C1N C20 C50 C51 -36.8(11) . . . . ?
C1O C20 C50 C34 98.8(9) . . . . ?
C1O C20 C50 C51 -84.1(10) . . . . ?

####################################################################### 
# 
# 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_dvdcunew
_database_code_depnum_ccdc_archive 'CCDC 1404714'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H68 Cu N8 O4, C H2 Cl2, N O3'
_chemical_formula_sum            'C69 H70 Cl2 Cu N9 O7'
_chemical_formula_weight         1271.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'cu1 c34 h34 n8 o8'
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4291(11)
_cell_length_b                   19.787(2)
_cell_length_c                   20.0080(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.374(7)
_cell_angle_gamma                90.00
_cell_volume                     6697.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2750
_cell_measurement_theta_min      3.4020
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75935
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   68.00  116.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  178.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   86.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811   38.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  116.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811 -178.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  -40.00   -4.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  -57.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   62.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  178.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega -102.00  -56.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0061  178.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  -16.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0061   38.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega  -36.00   55.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  -19.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   22.00   50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811  -99.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   76.00  102.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8811   57.0000   60.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0288598000
_diffrn_orient_matrix_UB_12      -0.0195523000
_diffrn_orient_matrix_UB_13      -0.0275464000
_diffrn_orient_matrix_UB_21      -0.0303562000
_diffrn_orient_matrix_UB_22      0.0174406000
_diffrn_orient_matrix_UB_23      0.0062032000
_diffrn_orient_matrix_UB_31      -0.0013919000
_diffrn_orient_matrix_UB_32      0.0244998000
_diffrn_orient_matrix_UB_33      -0.0263813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10827
_reflns_number_total             15354
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.02
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         15354
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+3.2227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2102
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.74876(2) 0.508672(19) 0.48466(2) 0.02234(12) Uani 1 1 d . . .
O1 O 0.82781(13) 0.61153(11) 0.54812(12) 0.0258(5) Uani 1 1 d . . .
N2 N 0.66400(15) 0.42645(13) 0.48263(13) 0.0224(5) Uani 1 1 d . . .
C7 C 0.56717(18) 0.40551(17) 0.53424(16) 0.0232(6) Uani 1 1 d . . .
O2A O 0.66847(15) 0.55606(12) 0.39307(12) 0.0311(5) Uani 1 1 d . A .
C4 C 0.60060(18) 0.53619(17) 0.59756(15) 0.0230(6) Uani 1 1 d . . .
O2 O 0.68471(18) 0.38686(13) 0.35304(14) 0.0415(7) Uani 1 1 d . . .
C3 C 0.61841(19) 0.60220(17) 0.62520(16) 0.0249(7) Uani 1 1 d . . .
H3 H 0.5938 0.6198 0.6539 0.030 Uiso 1 1 calc R . .
C19 C 0.63101(19) 0.72924(17) 0.45565(16) 0.0247(6) Uani 1 1 d . . .
H19 H 0.6343 0.6904 0.4308 0.030 Uiso 1 1 calc R . .
C5 C 0.54172(19) 0.49407(17) 0.60673(17) 0.0266(7) Uani 1 1 d . . .
H5 H 0.5143 0.5098 0.6338 0.032 Uiso 1 1 calc R . .
O1A O 0.77054(13) 0.42325(12) 0.64699(12) 0.0284(5) Uani 1 1 d . . .
N3A N 0.86037(17) 0.49823(14) 0.72082(14) 0.0256(6) Uani 1 1 d . . .
C8 C 0.54943(19) 0.34214(17) 0.49848(18) 0.0274(7) Uani 1 1 d . . .
H8 H 0.5106 0.3145 0.5027 0.033 Uiso 1 1 calc R . .
C11 C 0.62479(17) 0.44539(16) 0.52415(15) 0.0200(6) Uani 1 1 d . . .
N1 N 0.69730(15) 0.54866(13) 0.54487(13) 0.0205(5) Uani 1 1 d . . .
C18 C 0.5607(2) 0.76576(18) 0.43241(18) 0.0300(7) Uani 1 1 d . . .
H18 H 0.5168 0.7504 0.3930 0.036 Uiso 1 1 calc R . .
C12 C 0.64239(18) 0.51130(15) 0.55706(15) 0.0199(6) Uani 1 1 d . . .
C14 C 0.69579(19) 0.75063(16) 0.51558(16) 0.0238(6) Uani 1 1 d . . .
C14A C 0.9377(2) 0.52850(17) 0.74953(17) 0.0267(7) Uani 1 1 d . . .
N3 N 0.76914(16) 0.71443(13) 0.53831(14) 0.0238(5) Uani 1 1 d . . .
C10 C 0.6471(2) 0.36540(16) 0.45091(17) 0.0257(7) Uani 1 1 d . . .
C1 C 0.71069(18) 0.61234(15) 0.56819(15) 0.0212(6) Uani 1 1 d . . .
N2A N 0.79679(18) 0.49455(13) 0.41646(16) 0.0280(6) Uani 1 1 d . . .
C26 C 0.7844(2) 0.27941(18) 0.54686(19) 0.0312(7) Uani 1 1 d . . .
H26 H 0.7981 0.3249 0.5498 0.037 Uiso 1 1 calc R . .
N1A N 0.85511(16) 0.45739(13) 0.55438(15) 0.0247(6) Uani 1 1 d . . .
N4 N 0.72709(18) 0.28801(15) 0.41415(15) 0.0315(6) Uani 1 1 d . . .
C9A C 0.8030(3) 0.51611(19) 0.3023(2) 0.0384(9) Uani 1 1 d . . .
H9A H 0.7805 0.5346 0.2558 0.046 Uiso 1 1 calc R . .
C6 C 0.52559(19) 0.43156(18) 0.57639(16) 0.0269(7) Uani 1 1 d . . .
H6 H 0.4871 0.4052 0.5829 0.032 Uiso 1 1 calc R . .
C9 C 0.5901(2) 0.32190(17) 0.45750(18) 0.0298(7) Uani 1 1 d . . .
H9 H 0.5800 0.2801 0.4344 0.036 Uiso 1 1 calc R . .
C2 C 0.67205(19) 0.64084(17) 0.61007(16) 0.0247(6) Uani 1 1 d . . .
H2 H 0.6828 0.6850 0.6271 0.030 Uiso 1 1 calc R . .
C13A C 0.83403(19) 0.45258(16) 0.66604(17) 0.0252(6) Uani 1 1 d . . .
C7A C 0.9111(2) 0.45751(18) 0.3970(2) 0.0358(9) Uani 1 1 d . . .
C33A C 0.5512(2) 0.5880(2) 0.26416(19) 0.0407(9) Uani 1 1 d . . .
H33A H 0.5402 0.5746 0.3059 0.049 Uiso 1 1 calc R . .
H33B H 0.5091 0.5705 0.2208 0.049 Uiso 1 1 calc R . .
C24 C 0.6887(2) 0.34843(18) 0.40188(18) 0.0297(7) Uani 1 1 d . . .
C25A C 0.6333(3) 0.5374(2) 0.2042(2) 0.0466(7) Uani 1 1 d . . .
C1A C 0.88527(19) 0.43894(16) 0.62420(18) 0.0263(7) Uani 1 1 d . . .
C22A C 0.8091(2) 0.5147(2) 0.75995(19) 0.0346(8) Uani 1 1 d . . .
H22A H 0.7554 0.5006 0.7307 0.042 Uiso 1 1 calc R . .
H22B H 0.8088 0.5633 0.7666 0.042 Uiso 1 1 calc R . .
C13 C 0.77314(18) 0.64669(16) 0.54946(16) 0.0222(6) Uani 1 1 d . . .
C19A C 1.0010(2) 0.49471(18) 0.80081(18) 0.0314(7) Uani 1 1 d . . .
H19A H 0.9949 0.4508 0.8142 0.038 Uiso 1 1 calc R . .
C17A C 1.0840(3) 0.5936(2) 0.8145(2) 0.0502(6) Uani 1 1 d . . .
C27 C 0.8033(2) 0.2422(2) 0.6102(2) 0.0383(9) Uani 1 1 d . . .
H27 H 0.8276 0.2635 0.6551 0.046 Uiso 1 1 calc R . .
C18A C 1.0742(2) 0.5270(2) 0.83233(19) 0.0359(8) Uani 1 1 d . . .
H18A H 1.1172 0.5037 0.8657 0.043 Uiso 1 1 calc R . .
N4A N 0.62692(19) 0.55770(16) 0.27057(15) 0.0342(7) Uani 1 1 d . A .
C16A C 1.0195(2) 0.62671(18) 0.76346(18) 0.0327(8) Uani 1 1 d . . .
H16A H 1.0250 0.6710 0.7507 0.039 Uiso 1 1 calc R . .
C25 C 0.7453(2) 0.24965(18) 0.47897(19) 0.0320(8) Uani 1 1 d . . .
C11A C 0.8678(2) 0.46513(17) 0.44083(19) 0.0302(7) Uani 1 1 d . . .
C17 C 0.5556(3) 0.8251(3) 0.4677(3) 0.0643(8) Uani 1 1 d . . .
C2A C 0.9563(2) 0.40212(18) 0.6560(2) 0.0339(8) Uani 1 1 d . . .
H2A H 0.9740 0.3882 0.7043 0.041 Uiso 1 1 calc R . .
C22 C 0.8358(2) 0.74744(17) 0.52680(18) 0.0298(7) Uani 1 1 d . . .
H22C H 0.8185 0.7910 0.5039 0.036 Uiso 1 1 calc R . .
H22D H 0.8505 0.7199 0.4940 0.036 Uiso 1 1 calc R . .
C15 C 0.6913(2) 0.8100(2) 0.5500(2) 0.0409(9) Uani 1 1 d . . .
H15 H 0.7352 0.8256 0.5894 0.049 Uiso 1 1 calc R . .
C8A C 0.8761(3) 0.4865(2) 0.3267(2) 0.0436(10) Uani 1 1 d . . .
H8A H 0.9034 0.4855 0.2963 0.052 Uiso 1 1 calc R . .
C31 C 0.8076(4) 0.1327(2) 0.6766(3) 0.0704(17) Uani 1 1 d D . .
H31A H 0.7596 0.1203 0.6826 0.085 Uiso 1 1 calc R . .
H31B H 0.8389 0.1608 0.7176 0.085 Uiso 1 1 calc R . .
C15A C 0.9466(2) 0.59472(18) 0.73105(17) 0.0294(7) Uani 1 1 d . . .
H15A H 0.9038 0.6177 0.6970 0.035 Uiso 1 1 calc R . .
C12A C 0.8987(2) 0.44254(16) 0.51498(19) 0.0282(7) Uani 1 1 d . . .
C33 C 0.7623(2) 0.2651(2) 0.3631(2) 0.0397(9) Uani 1 1 d . . .
H33C H 0.7386 0.2902 0.3180 0.048 Uiso 1 1 calc R . .
H33D H 0.7501 0.2176 0.3522 0.048 Uiso 1 1 calc R . .
C29 C 0.7484(3) 0.1443(2) 0.5399(3) 0.0527(12) Uani 1 1 d . . .
H29 H 0.7368 0.0983 0.5369 0.063 Uiso 1 1 calc R . .
C30 C 0.7268(3) 0.1810(2) 0.4756(2) 0.0433(9) Uani 1 1 d . . .
H30 H 0.7003 0.1600 0.4308 0.052 Uiso 1 1 calc R . .
C29A C 0.6504(9) 0.5632(7) 0.0951(8) 0.057(3) Uani 0.747(8) 1 d P A 1
H29A H 0.6576 0.5948 0.0638 0.069 Uiso 0.747(8) 1 calc PR A 1
C34 C 0.8502(3) 0.2745(2) 0.3933(2) 0.0447(10) Uani 1 1 d . . .
H34A H 0.8706 0.2562 0.3599 0.067 Uiso 1 1 calc R . .
H34B H 0.8738 0.2515 0.4392 0.067 Uiso 1 1 calc R . .
H34C H 0.8624 0.3218 0.4002 0.067 Uiso 1 1 calc R . .
C6A C 0.9857(2) 0.42404(19) 0.4269(2) 0.0414(10) Uani 1 1 d . . .
H6A H 1.0154 0.4190 0.3990 0.050 Uiso 1 1 calc R . .
C5A C 1.0135(2) 0.39958(19) 0.4957(2) 0.0416(10) Uani 1 1 d . . .
H5A H 1.0612 0.3763 0.5136 0.050 Uiso 1 1 calc R . .
C34A C 0.5511(3) 0.6643(3) 0.2600(2) 0.0516(11) Uani 1 1 d . . .
H34D H 0.5563 0.6780 0.2161 0.077 Uiso 1 1 calc R . .
H34E H 0.5946 0.6819 0.3013 0.077 Uiso 1 1 calc R . .
H34F H 0.5024 0.6815 0.2600 0.077 Uiso 1 1 calc R . .
C20 C 0.4786(3) 0.8637(3) 0.4407(2) 0.0643(8) Uani 1 1 d D . .
H20A H 0.4765 0.8918 0.4002 0.077 Uiso 1 1 calc R . .
H20B H 0.4357 0.8314 0.4219 0.077 Uiso 1 1 calc R . .
C28A C 0.6458(4) 0.4946(4) 0.0762(3) 0.0454(16) Uani 0.747(8) 1 d PD A 1
C16 C 0.6219(3) 0.8461(2) 0.5259(2) 0.0510(12) Uani 1 1 d . . .
H16 H 0.6196 0.8860 0.5496 0.061 Uiso 1 1 calc R . .
C28 C 0.7860(3) 0.1728(2) 0.6075(2) 0.0468(10) Uani 1 1 d . . .
C10A C 0.7623(2) 0.51812(17) 0.34879(19) 0.0298(7) Uani 1 1 d . A .
C23 C 0.9071(2) 0.7572(2) 0.5966(2) 0.0400(9) Uani 1 1 d . . .
H23A H 0.9477 0.7799 0.5866 0.060 Uiso 1 1 calc R . .
H23B H 0.9262 0.7140 0.6183 0.060 Uiso 1 1 calc R . .
H23C H 0.8928 0.7840 0.6295 0.060 Uiso 1 1 calc R . .
C27A C 0.6363(4) 0.4483(3) 0.1222(3) 0.0402(14) Uani 0.747(8) 1 d P A 1
H27A H 0.6319 0.4028 0.1093 0.048 Uiso 0.747(8) 1 calc PR A 1
C21A C 1.1931(3) 0.6607(2) 0.7970(2) 0.0502(6) Uani 1 1 d . . .
H21A H 1.1950 0.6282 0.7620 0.075 Uiso 1 1 calc R . .
H21B H 1.2450 0.6789 0.8232 0.075 Uiso 1 1 calc R . .
H21C H 1.1575 0.6965 0.7722 0.075 Uiso 1 1 calc R . .
C30A C 0.6446(3) 0.5861(2) 0.1588(2) 0.0466(7) Uani 1 1 d . A .
H30A H 0.6482 0.6318 0.1705 0.056 Uiso 0.747(8) 1 calc PR A 1
H30B H 0.6599 0.6290 0.1782 0.056 Uiso 0.253(8) 1 calc PR A 2
C20A C 1.1647(3) 0.6268(2) 0.8492(2) 0.0502(6) Uani 1 1 d . . .
H20C H 1.1629 0.6602 0.8840 0.060 Uiso 1 1 calc R . .
H20D H 1.2030 0.5927 0.8760 0.060 Uiso 1 1 calc R . .
C23A C 0.8369(2) 0.4805(2) 0.83326(19) 0.0423(9) Uani 1 1 d . . .
H23D H 0.8384 0.4325 0.8270 0.063 Uiso 1 1 calc R . .
H23E H 0.8012 0.4909 0.8560 0.063 Uiso 1 1 calc R . .
H23F H 0.8889 0.4965 0.8634 0.063 Uiso 1 1 calc R . .
C3A C 0.9992(2) 0.38703(19) 0.6158(2) 0.0381(8) Uani 1 1 d . . .
H3A H 1.0462 0.3629 0.6364 0.046 Uiso 1 1 calc R . .
C4A C 0.9710(2) 0.40860(18) 0.5420(2) 0.0335(8) Uani 1 1 d . . .
C32A C 0.5733(4) 0.4479(4) -0.0501(3) 0.072(2) Uani 0.747(8) 1 d PD A 1
H32A H 0.5811 0.4301 -0.0915 0.108 Uiso 0.747(8) 1 calc PR A 1
H32B H 0.5360 0.4844 -0.0655 0.108 Uiso 0.747(8) 1 calc PR A 1
H32C H 0.5535 0.4129 -0.0287 0.108 Uiso 0.747(8) 1 calc PR A 1
C31A C 0.6519(4) 0.4738(4) 0.0058(3) 0.060(2) Uani 0.747(8) 1 d PD A 1
H31C H 0.6915 0.4387 0.0159 0.072 Uiso 0.747(8) 1 calc PR A 1
H31D H 0.6689 0.5123 -0.0144 0.072 Uiso 0.747(8) 1 calc PR A 1
C26A C 0.6331(4) 0.4672(3) 0.1883(3) 0.0361(13) Uani 0.747(8) 1 d P A 1
H26A H 0.6308 0.4348 0.2211 0.043 Uiso 0.747(8) 1 calc PR A 1
C21 C 0.4637(3) 0.9082(3) 0.4950(2) 0.0643(8) Uani 1 1 d D . .
H21D H 0.4094 0.9223 0.4754 0.096 Uiso 1 1 calc R . .
H21E H 0.4973 0.9472 0.5051 0.096 Uiso 1 1 calc R . .
H21F H 0.4749 0.8834 0.5393 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.33631(6) 0.62102(5) 0.23909(5) 0.0415(2) Uani 1 1 d . . .
O4 O 0.5978(2) 0.83597(18) 0.7238(2) 0.0767(12) Uani 1 1 d . . .
O3 O 0.4813(2) 0.81209(18) 0.6511(2) 0.0683(10) Uani 1 1 d . . .
N5 N 0.5545(2) 0.79768(16) 0.67922(18) 0.0403(7) Uani 1 1 d . . .
O5 O 0.5818(2) 0.74917(17) 0.6585(2) 0.0649(9) Uani 1 1 d . . .
Cl2 Cl 0.33403(7) 0.76423(6) 0.27073(6) 0.0510(3) Uani 1 1 d . . .
C24A C 0.6817(2) 0.54582(16) 0.33678(18) 0.0303(7) Uani 1 1 d . . .
C35 C 0.2916(3) 0.6848(2) 0.2726(2) 0.0442(9) Uani 1 1 d . . .
H35A H 0.2353 0.6864 0.2429 0.053 Uiso 1 1 calc R . .
H35B H 0.2987 0.6741 0.3221 0.053 Uiso 1 1 calc R . .
C32 C 0.8543(4) 0.0684(3) 0.6773(3) 0.0826(19) Uani 1 1 d D . .
H32D H 0.8263 0.0426 0.6340 0.124 Uiso 1 1 calc R . .
H32E H 0.8605 0.0418 0.7193 0.124 Uiso 1 1 calc R . .
H32F H 0.9055 0.0805 0.6790 0.124 Uiso 1 1 calc R . .
C28B C 0.6119(17) 0.5180(11) 0.0586(10) 0.060(4) Uani 0.253(8) 1 d PD A 2
C26B C 0.6007(15) 0.4834(12) 0.1729(11) 0.0466(7) Uani 0.253(8) 1 d P A 2
H26B H 0.5834 0.4525 0.1984 0.056 Uiso 0.253(8) 1 calc PR A 2
C31B C 0.6004(13) 0.4974(9) -0.0182(9) 0.060(4) Uani 0.253(8) 1 d PD A 2
H31E H 0.5986 0.5374 -0.0468 0.072 Uiso 0.253(8) 1 calc PR A 2
H31F H 0.5505 0.4737 -0.0412 0.072 Uiso 0.253(8) 1 calc PR A 2
C27B C 0.5896(14) 0.4683(10) 0.1003(9) 0.0466(7) Uani 0.253(8) 1 d P A 2
H27B H 0.5682 0.4270 0.0795 0.056 Uiso 0.253(8) 1 calc PR A 2
C29B C 0.635(3) 0.576(2) 0.089(3) 0.0466(7) Uani 0.253(8) 1 d P A 2
H29B H 0.6457 0.6108 0.0626 0.056 Uiso 0.253(8) 1 calc PR A 2
C32B C 0.6684(13) 0.4515(10) -0.0161(12) 0.060(4) Uani 0.253(8) 1 d PD A 2
H32G H 0.6644 0.4438 -0.0648 0.090 Uiso 0.253(8) 1 calc PR A 2
H32H H 0.6653 0.4090 0.0059 0.090 Uiso 0.253(8) 1 calc PR A 2
H32I H 0.7180 0.4728 0.0119 0.090 Uiso 0.253(8) 1 calc PR A 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
Cu1 N2 2.245(3) . ?
Cu1 O2A 2.068(2) . ?
Cu1 N1 1.971(2) . ?
Cu1 N2A 1.919(3) . ?
Cu1 N1A 2.156(3) . ?
O1 C13 1.233(4) . ?
N2 C11 1.352(4) . ?
N2 C10 1.342(4) . ?
C7 C8 1.416(5) . ?
C7 C11 1.400(4) . ?
C7 C6 1.441(4) . ?
O2A C24A 1.260(4) . ?
C4 C3 1.406(5) . ?
C4 C5 1.437(4) . ?
C4 C12 1.410(4) . ?
O2 C24 1.217(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(5) . ?
C19 C14 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(5) . ?
O1A C13A 1.224(4) . ?
N3A C14A 1.439(4) . ?
N3A C13A 1.353(4) . ?
N3A C22A 1.483(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(5) . ?
C11 C12 1.439(4) . ?
N1 C12 1.351(4) . ?
N1 C1 1.332(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(6) . ?
C14 N3 1.435(4) . ?
C14 C15 1.381(5) . ?
C14A C19A 1.382(5) . ?
C14A C15A 1.389(5) . ?
N3 C13 1.356(4) . ?
N3 C22 1.488(4) . ?
C10 C9 1.405(4) . ?
C10 C24 1.504(4) . ?
C1 C2 1.414(4) . ?
C1 C13 1.506(4) . ?
N2A C11A 1.336(5) . ?
N2A C10A 1.331(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(5) . ?
C26 C25 1.391(5) . ?
N1A C1A 1.333(4) . ?
N1A C12A 1.362(4) . ?
N4 C24 1.361(5) . ?
N4 C25 1.423(5) . ?
N4 C33 1.481(4) . ?
C9A H9A 0.9300 . ?
C9A C8A 1.369(6) . ?
C9A C10A 1.407(5) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C13A C1A 1.514(4) . ?
C7A C11A 1.408(4) . ?
C7A C8A 1.417(6) . ?
C7A C6A 1.426(6) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A N4A 1.478(5) . ?
C33A C34A 1.512(7) . ?
C25A N4A 1.437(4) . ?
C25A C30A 1.394(5) . ?
C25A C26A 1.425(7) . ?
C25A C26B 1.27(2) . ?
C1A C2A 1.411(5) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C23A 1.508(5) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.397(5) . ?
C17A C18A 1.395(6) . ?
C17A C16A 1.387(6) . ?
C17A C20A 1.519(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(6) . ?
C18A H18A 0.9300 . ?
N4A C24A 1.330(5) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.391(5) . ?
C25 C30 1.397(5) . ?
C11A C12A 1.433(5) . ?
C17 C20 1.510(6) . ?
C17 C16 1.375(7) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.365(5) . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C22 C23 1.502(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(5) . ?
C8A H8A 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C28 1.505(6) . ?
C31 C32 1.533(4) . ?
C15A H15A 0.9300 . ?
C12A C4A 1.396(5) . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C34 1.498(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(6) . ?
C29 C28 1.373(6) . ?
C30 H30 0.9300 . ?
C29A H29A 0.9300 . ?
C29A C28A 1.402(16) . ?
C29A C30A 1.397(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.354(6) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.440(5) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(4) . ?
C28A C27A 1.358(8) . ?
C28A C31A 1.514(4) . ?
C16 H16 0.9300 . ?
C10A C24A 1.511(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C27A H27A 0.9300 . ?
C27A C26A 1.400(7) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21A C20A 1.500(6) . ?
C30A H30A 0.9300 . ?
C30A H30B 0.9300 . ?
C30A C29B 1.36(5) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.423(6) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32A C31A 1.524(5) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C26A H26A 0.9300 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
Cl1 C35 1.778(4) . ?
O4 N5 1.201(4) . ?
O3 N5 1.270(5) . ?
N5 O5 1.230(4) . ?
Cl2 C35 1.763(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C28B C31B 1.521(5) . ?
C28B C27B 1.45(3) . ?
C28B C29B 1.29(5) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.42(2) . ?
C31B H31E 0.9700 . ?
C31B H31F 0.9700 . ?
C31B C32B 1.536(5) . ?
C27B H27B 0.9300 . ?
C29B H29B 0.9300 . ?
C32B H32G 0.9600 . ?
C32B H32H 0.9600 . ?
C32B H32I 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
O2A Cu1 N2 93.70(9) . . ?
O2A Cu1 N1A 159.10(9) . . ?
N1 Cu1 N2 78.57(10) . . ?
N1 Cu1 O2A 90.63(9) . . ?
N1 Cu1 N1A 109.13(10) . . ?
N2A Cu1 N2 113.31(10) . . ?
N2A Cu1 O2A 78.79(11) . . ?
N2A Cu1 N1 164.34(11) . . ?
N2A Cu1 N1A 80.46(12) . . ?
N1A Cu1 N2 96.78(10) . . ?
C11 N2 Cu1 109.00(19) . . ?
C10 N2 Cu1 133.6(2) . . ?
C10 N2 C11 117.4(3) . . ?
C8 C7 C6 122.9(3) . . ?
C11 C7 C8 117.5(3) . . ?
C11 C7 C6 119.5(3) . . ?
C24A O2A Cu1 113.3(2) . . ?
C3 C4 C5 124.0(3) . . ?
C3 C4 C12 117.1(3) . . ?
C12 C4 C5 118.9(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C14A N3A C22A 115.8(3) . . ?
C13A N3A C14A 125.6(3) . . ?
C13A N3A C22A 118.4(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
N2 C11 C7 123.6(3) . . ?
N2 C11 C12 117.0(3) . . ?
C7 C11 C12 119.4(3) . . ?
C12 N1 Cu1 117.9(2) . . ?
C1 N1 Cu1 121.8(2) . . ?
C1 N1 C12 120.1(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C4 C12 C11 120.3(3) . . ?
N1 C12 C4 122.1(3) . . ?
N1 C12 C11 117.5(3) . . ?
C19 C14 N3 120.2(3) . . ?
C19 C14 C15 119.5(3) . . ?
C15 C14 N3 120.1(3) . . ?
C19A C14A N3A 120.4(3) . . ?
C19A C14A C15A 120.0(3) . . ?
C15A C14A N3A 119.3(3) . . ?
C14 N3 C22 117.6(3) . . ?
C13 N3 C14 121.9(3) . . ?
C13 N3 C22 117.7(3) . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 C24 115.3(3) . . ?
C9 C10 C24 121.3(3) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C13 113.2(3) . . ?
C2 C1 C13 125.5(3) . . ?
C11A N2A Cu1 117.8(2) . . ?
C10A N2A Cu1 120.3(2) . . ?
C10A N2A C11A 121.8(3) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C1A N1A Cu1 134.5(2) . . ?
C1A N1A C12A 116.8(3) . . ?
C12A N1A Cu1 108.7(2) . . ?
C24 N4 C25 123.4(3) . . ?
C24 N4 C33 118.9(3) . . ?
C25 N4 C33 117.1(3) . . ?
C8A C9A H9A 120.5 . . ?
C8A C9A C10A 118.9(4) . . ?
C10A C9A H9A 120.5 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
O1A C13A N3A 124.1(3) . . ?
O1A C13A C1A 118.2(3) . . ?
N3A C13A C1A 117.7(3) . . ?
C11A C7A C8A 115.3(4) . . ?
C11A C7A C6A 118.6(4) . . ?
C8A C7A C6A 126.1(3) . . ?
H33A C33A H33B 107.8 . . ?
N4A C33A H33A 109.0 . . ?
N4A C33A H33B 109.0 . . ?
N4A C33A C34A 112.9(3) . . ?
C34A C33A H33A 109.0 . . ?
C34A C33A H33B 109.0 . . ?
O2 C24 C10 120.0(3) . . ?
O2 C24 N4 123.8(3) . . ?
N4 C24 C10 116.2(3) . . ?
C30A C25A N4A 119.8(4) . . ?
C30A C25A C26A 121.2(4) . . ?
C26A C25A N4A 118.9(4) . . ?
C26B C25A N4A 119.8(9) . . ?
C26B C25A C30A 115.3(9) . . ?
C26B C25A C26A 26.6(11) . . ?
N1A C1A C13A 116.0(3) . . ?
N1A C1A C2A 122.7(3) . . ?
C2A C1A C13A 120.9(3) . . ?
N3A C22A H22A 109.2 . . ?
N3A C22A H22B 109.2 . . ?
N3A C22A C23A 111.9(3) . . ?
H22A C22A H22B 107.9 . . ?
C23A C22A H22A 109.2 . . ?
C23A C22A H22B 109.2 . . ?
O1 C13 N3 123.1(3) . . ?
O1 C13 C1 117.5(3) . . ?
N3 C13 C1 119.3(3) . . ?
C14A C19A H19A 120.2 . . ?
C14A C19A C18A 119.6(3) . . ?
C18A C19A H19A 120.2 . . ?
C18A C17A C20A 119.6(4) . . ?
C16A C17A C18A 118.4(4) . . ?
C16A C17A C20A 122.0(4) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C19A C18A H18A 119.5 . . ?
C17A C18A C19A 121.0(4) . . ?
C17A C18A H18A 119.5 . . ?
C25A N4A C33A 117.0(3) . . ?
C24A N4A C33A 118.4(3) . . ?
C24A N4A C25A 124.3(3) . . ?
C17A C16A H16A 119.5 . . ?
C17A C16A C15A 121.0(4) . . ?
C15A C16A H16A 119.5 . . ?
C26 C25 N4 120.5(3) . . ?
C26 C25 C30 118.8(3) . . ?
C30 C25 N4 120.7(3) . . ?
N2A C11A C7A 122.4(3) . . ?
N2A C11A C12A 116.2(3) . . ?
C7A C11A C12A 121.4(3) . . ?
C18 C17 C20 119.3(4) . . ?
C16 C17 C18 117.9(4) . . ?
C16 C17 C20 122.8(4) . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.8(4) . . ?
C3A C2A H2A 120.1 . . ?
N3 C22 H22C 109.1 . . ?
N3 C22 H22D 109.1 . . ?
N3 C22 C23 112.5(3) . . ?
H22C C22 H22D 107.8 . . ?
C23 C22 H22C 109.1 . . ?
C23 C22 H22D 109.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C9A C8A C7A 121.6(3) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
H31A C31 H31B 107.8 . . ?
C28 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
C28 C31 C32 112.9(4) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C14A C15A C16A 120.0(3) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
N1A C12A C11A 116.7(3) . . ?
N1A C12A C4A 124.9(3) . . ?
C4A C12A C11A 118.4(3) . . ?
N4 C33 H33C 109.1 . . ?
N4 C33 H33D 109.1 . . ?
N4 C33 C34 112.6(3) . . ?
H33C C33 H33D 107.8 . . ?
C34 C33 H33C 109.1 . . ?
C34 C33 H33D 109.1 . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 122.9(4) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C28A C29A H29A 118.6 . . ?
C30A C29A H29A 118.6 . . ?
C30A C29A C28A 122.8(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7A C6A H6A 119.8 . . ?
C5A C6A C7A 120.3(3) . . ?
C5A C6A H6A 119.8 . . ?
C6A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(4) . . ?
C4A C5A H5A 119.1 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C17 C20 H20A 108.1 . . ?
C17 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C17 116.9(4) . . ?
C21 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C29A C28A C31A 119.7(8) . . ?
C27A C28A C29A 118.8(7) . . ?
C27A C28A C31A 121.5(6) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C27 C28 C31 120.4(4) . . ?
C29 C28 C27 117.3(4) . . ?
C29 C28 C31 122.3(4) . . ?
N2A C10A C9A 119.9(4) . . ?
N2A C10A C24A 109.3(3) . . ?
C9A C10A C24A 130.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28A C27A H27A 119.2 . . ?
C28A C27A C26A 121.6(5) . . ?
C26A C27A H27A 119.2 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
C25A C30A C29A 117.1(7) . . ?
C25A C30A H30A 121.5 . . ?
C25A C30A H30B 117.3 . . ?
C29A C30A H30A 121.5 . . ?
C29A C30A H30B 123.8 . . ?
H30A C30A H30B 13.3 . . ?
C29B C30A C25A 125(2) . . ?
C29B C30A C29A 15(2) . . ?
C29B C30A H30A 111.7 . . ?
C29B C30A H30B 117.3 . . ?
C17A C20A H20C 108.5 . . ?
C17A C20A H20D 108.5 . . ?
C21A C20A C17A 115.1(4) . . ?
C21A C20A H20C 108.5 . . ?
C21A C20A H20D 108.5 . . ?
H20C C20A H20D 107.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C2A C3A H3A 120.4 . . ?
C2A C3A C4A 119.2(4) . . ?
C4A C3A H3A 120.4 . . ?
C12A C4A C5A 119.3(4) . . ?
C12A C4A C3A 116.4(3) . . ?
C3A C4A C5A 124.2(4) . . ?
C28A C31A C32A 112.1(5) . . ?
C28A C31A H31C 109.2 . . ?
C28A C31A H31D 109.2 . . ?
C32A C31A H31C 109.2 . . ?
C32A C31A H31D 109.2 . . ?
H31C C31A H31D 107.9 . . ?
C25A C26A H26A 120.9 . . ?
C27A C26A C25A 118.3(5) . . ?
C27A C26A H26A 120.9 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
O4 N5 O3 117.6(3) . . ?
O4 N5 O5 120.2(4) . . ?
O5 N5 O3 122.0(3) . . ?
O2A C24A N4A 121.5(3) . . ?
O2A C24A C10A 116.3(3) . . ?
N4A C24A C10A 122.2(3) . . ?
Cl1 C35 H35A 109.6 . . ?
Cl1 C35 H35B 109.6 . . ?
Cl2 C35 Cl1 110.4(2) . . ?
Cl2 C35 H35A 109.6 . . ?
Cl2 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C27B C28B C31B 116.2(18) . . ?
C29B C28B C31B 127(3) . . ?
C29B C28B C27B 117(2) . . ?
C25A C26B H26B 118.9 . . ?
C25A C26B C27B 122.2(17) . . ?
C27B C26B H26B 118.9 . . ?
C28B C31B H31E 109.6 . . ?
C28B C31B H31F 109.6 . . ?
C28B C31B C32B 110.3(17) . . ?
H31E C31B H31F 108.1 . . ?
C32B C31B H31E 109.6 . . ?
C32B C31B H31F 109.6 . . ?
C28B C27B H27B 120.4 . . ?
C26B C27B C28B 119.3(17) . . ?
C26B C27B H27B 120.4 . . ?
C30A C29B H29B 120.1 . . ?
C28B C29B C30A 120(4) . . ?
C28B C29B H29B 120.1 . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32H 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?

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
Cu1 N2 C11 C7 179.7(2) . . . . ?
Cu1 N2 C11 C12 2.0(3) . . . . ?
Cu1 N2 C10 C9 -179.8(2) . . . . ?
Cu1 N2 C10 C24 -4.8(4) . . . . ?
Cu1 O2A C24A N4A 163.3(2) . . . . ?
Cu1 O2A C24A C10A -15.5(3) . . . . ?
Cu1 N1 C12 C4 -178.0(2) . . . . ?
Cu1 N1 C12 C11 -0.9(3) . . . . ?
Cu1 N1 C1 C2 178.6(2) . . . . ?
Cu1 N1 C1 C13 -5.1(3) . . . . ?
Cu1 N2A C11A C7A -174.6(2) . . . . ?
Cu1 N2A C11A C12A 4.3(4) . . . . ?
Cu1 N2A C10A C9A 171.0(2) . . . . ?
Cu1 N2A C10A C24A -7.3(4) . . . . ?
Cu1 N1A C1A C13A 3.8(4) . . . . ?
Cu1 N1A C1A C2A 176.9(2) . . . . ?
Cu1 N1A C12A C11A 2.2(3) . . . . ?
Cu1 N1A C12A C4A -179.2(3) . . . . ?
N2 Cu1 O2A C24A -104.0(2) . . . . ?
N2 Cu1 N1 C12 1.5(2) . . . . ?
N2 Cu1 N1 C1 -173.0(2) . . . . ?
N2 Cu1 N2A C11A -95.7(2) . . . . ?
N2 Cu1 N2A C10A 89.2(3) . . . . ?
N2 Cu1 N1A C1A -68.1(3) . . . . ?
N2 Cu1 N1A C12A 112.6(2) . . . . ?
N2 C11 C12 C4 176.3(3) . . . . ?
N2 C11 C12 N1 -0.9(4) . . . . ?
N2 C10 C9 C8 -0.3(5) . . . . ?
N2 C10 C24 O2 -53.4(4) . . . . ?
N2 C10 C24 N4 129.0(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C7 C11 C12 C4 -1.6(4) . . . . ?
C7 C11 C12 N1 -178.8(3) . . . . ?
O2A Cu1 N2 C11 -91.8(2) . . . . ?
O2A Cu1 N2 C10 89.6(3) . . . . ?
O2A Cu1 N1 C12 95.1(2) . . . . ?
O2A Cu1 N1 C1 -79.4(2) . . . . ?
O2A Cu1 N2A C11A 175.1(3) . . . . ?
O2A Cu1 N2A C10A 0.0(2) . . . . ?
O2A Cu1 N1A C1A 172.4(3) . . . . ?
O2A Cu1 N1A C12A -7.0(4) . . . . ?
C4 C3 C2 C1 -1.9(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C3 C4 C12 C11 -177.1(3) . . . . ?
C3 C4 C12 N1 0.0(4) . . . . ?
C19 C18 C17 C20 179.6(4) . . . . ?
C19 C18 C17 C16 -0.1(7) . . . . ?
C19 C14 N3 C13 -51.7(4) . . . . ?
C19 C14 N3 C22 109.0(3) . . . . ?
C19 C14 C15 C16 2.1(6) . . . . ?
C5 C4 C3 C2 -175.8(3) . . . . ?
C5 C4 C12 C11 1.5(4) . . . . ?
C5 C4 C12 N1 178.5(3) . . . . ?
O1A C13A C1A N1A 63.5(4) . . . . ?
O1A C13A C1A C2A -109.7(4) . . . . ?
N3A C14A C19A C18A -174.9(3) . . . . ?
N3A C14A C15A C16A 174.2(3) . . . . ?
N3A C13A C1A N1A -114.4(3) . . . . ?
N3A C13A C1A C2A 72.4(4) . . . . ?
C8 C7 C11 N2 -0.2(4) . . . . ?
C8 C7 C11 C12 177.5(3) . . . . ?
C8 C7 C6 C5 -176.6(3) . . . . ?
C11 N2 C10 C9 1.6(5) . . . . ?
C11 N2 C10 C24 176.6(3) . . . . ?
C11 C7 C8 C9 1.6(5) . . . . ?
C11 C7 C6 C5 -0.3(5) . . . . ?
N1 Cu1 N2 C11 -1.85(19) . . . . ?
N1 Cu1 N2 C10 179.5(3) . . . . ?
N1 Cu1 O2A C24A 177.4(2) . . . . ?
N1 Cu1 N2A C11A 126.8(4) . . . . ?
N1 Cu1 N2A C10A -48.3(6) . . . . ?
N1 Cu1 N1A C1A 12.1(3) . . . . ?
N1 Cu1 N1A C12A -167.2(2) . . . . ?
N1 C1 C2 C3 -1.6(4) . . . . ?
N1 C1 C13 O1 -33.0(4) . . . . ?
N1 C1 C13 N3 150.0(3) . . . . ?
C18 C19 C14 N3 -177.9(3) . . . . ?
C18 C19 C14 C15 -3.0(5) . . . . ?
C18 C17 C20 C21 155.1(5) . . . . ?
C18 C17 C16 C15 -0.8(8) . . . . ?
C12 C4 C3 C2 2.7(4) . . . . ?
C12 C4 C5 C6 -0.7(4) . . . . ?
C12 N1 C1 C2 4.2(4) . . . . ?
C12 N1 C1 C13 -179.5(2) . . . . ?
C14 C19 C18 C17 2.0(5) . . . . ?
C14 N3 C13 O1 158.3(3) . . . . ?
C14 N3 C13 C1 -24.9(4) . . . . ?
C14 N3 C22 C23 120.7(3) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C14A N3A C13A O1A 173.3(3) . . . . ?
C14A N3A C13A C1A -8.9(5) . . . . ?
C14A N3A C22A C23A -71.5(4) . . . . ?
C14A C19A C18A C17A 1.9(5) . . . . ?
N3 C14 C15 C16 177.0(4) . . . . ?
C10 N2 C11 C7 -1.3(4) . . . . ?
C10 N2 C11 C12 -179.1(3) . . . . ?
C1 N1 C12 C4 -3.4(4) . . . . ?
C1 N1 C12 C11 173.7(3) . . . . ?
N2A Cu1 N2 C11 -171.1(2) . . . . ?
N2A Cu1 N2 C10 10.2(3) . . . . ?
N2A Cu1 O2A C24A 9.0(2) . . . . ?
N2A Cu1 N1 C12 142.2(4) . . . . ?
N2A Cu1 N1 C1 -32.3(6) . . . . ?
N2A Cu1 N1A C1A 179.3(3) . . . . ?
N2A Cu1 N1A C12A 0.0(2) . . . . ?
N2A C11A C12A N1A -4.3(4) . . . . ?
N2A C11A C12A C4A 177.0(3) . . . . ?
N2A C10A C24A O2A 15.2(4) . . . . ?
N2A C10A C24A N4A -163.6(3) . . . . ?
C26 C27 C28 C31 179.3(4) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
N1A Cu1 N2 C11 106.4(2) . . . . ?
N1A Cu1 N2 C10 -72.3(3) . . . . ?
N1A Cu1 O2A C24A 16.0(4) . . . . ?
N1A Cu1 N1 C12 -91.8(2) . . . . ?
N1A Cu1 N1 C1 93.7(2) . . . . ?
N1A Cu1 N2A C11A -2.4(2) . . . . ?
N1A Cu1 N2A C10A -177.5(3) . . . . ?
N1A C1A C2A C3A 3.4(5) . . . . ?
N1A C12A C4A C5A -176.3(3) . . . . ?
N1A C12A C4A C3A 1.6(5) . . . . ?
N4 C25 C30 C29 177.3(4) . . . . ?
C9A C10A C24A O2A -162.8(3) . . . . ?
C9A C10A C24A N4A 18.4(5) . . . . ?
C6 C7 C8 C9 177.9(3) . . . . ?
C6 C7 C11 N2 -176.7(3) . . . . ?
C6 C7 C11 C12 1.0(4) . . . . ?
C9 C10 C24 O2 121.7(4) . . . . ?
C9 C10 C24 N4 -55.9(5) . . . . ?
C2 C1 C13 O1 143.1(3) . . . . ?
C2 C1 C13 N3 -33.9(4) . . . . ?
C13A N3A C14A C19A -82.7(4) . . . . ?
C13A N3A C14A C15A 104.0(4) . . . . ?
C13A N3A C22A C23A 103.1(4) . . . . ?
C13A C1A C2A C3A 176.1(3) . . . . ?
C7A C11A C12A N1A 174.6(3) . . . . ?
C7A C11A C12A C4A -4.0(5) . . . . ?
C7A C6A C5A C4A -2.5(5) . . . . ?
C33A N4A C24A O2A 4.2(5) . . . . ?
C33A N4A C24A C10A -177.0(3) . . . . ?
C24 C10 C9 C8 -175.0(3) . . . . ?
C24 N4 C25 C26 -51.8(5) . . . . ?
C24 N4 C25 C30 130.5(4) . . . . ?
C24 N4 C33 C34 102.8(4) . . . . ?
C25A N4A C24A O2A -169.8(3) . . . . ?
C25A N4A C24A C10A 9.0(5) . . . . ?
C25A C30A C29B C28B 2(5) . . . . ?
C25A C26B C27B C28B -4(4) . . . . ?
C1A N1A C12A C11A -177.3(3) . . . . ?
C1A N1A C12A C4A 1.3(5) . . . . ?
C1A C2A C3A C4A -0.2(5) . . . . ?
C22A N3A C14A C19A 91.6(4) . . . . ?
C22A N3A C14A C15A -81.7(4) . . . . ?
C22A N3A C13A O1A -0.8(5) . . . . ?
C22A N3A C13A C1A 177.0(3) . . . . ?
C13 N3 C22 C23 -77.7(4) . . . . ?
C13 C1 C2 C3 -177.4(3) . . . . ?
C19A C14A C15A C16A 0.8(5) . . . . ?
C17A C16A C15A C14A -0.2(5) . . . . ?
C27 C26 C25 N4 -179.2(3) . . . . ?
C27 C26 C25 C30 -1.4(5) . . . . ?
C18A C17A C16A C15A 0.4(6) . . . . ?
C18A C17A C20A C21A 130.0(4) . . . . ?
N4A C25A C30A C29A 180.0(7) . . . . ?
N4A C25A C30A C29B -165(2) . . . . ?
N4A C25A C26A C27A 177.6(5) . . . . ?
N4A C25A C26B C27B 165.6(17) . . . . ?
C16A C17A C18A C19A -1.3(6) . . . . ?
C16A C17A C20A C21A -47.9(6) . . . . ?
C25 C26 C27 C28 2.5(6) . . . . ?
C25 N4 C24 O2 167.0(3) . . . . ?
C25 N4 C24 C10 -15.5(5) . . . . ?
C25 N4 C33 C34 -68.5(4) . . . . ?
C11A N2A C10A C9A -3.9(5) . . . . ?
C11A N2A C10A C24A 177.8(3) . . . . ?
C11A C7A C8A C9A -3.8(5) . . . . ?
C11A C7A C6A C5A 0.7(5) . . . . ?
C11A C12A C4A C5A 2.2(5) . . . . ?
C11A C12A C4A C3A -179.9(3) . . . . ?
C2A C3A C4A C12A -2.0(5) . . . . ?
C2A C3A C4A C5A 175.8(3) . . . . ?
C22 N3 C13 O1 -2.4(4) . . . . ?
C22 N3 C13 C1 174.4(3) . . . . ?
C15 C14 N3 C13 133.3(4) . . . . ?
C15 C14 N3 C22 -65.9(4) . . . . ?
C8A C9A C10A N2A 3.3(5) . . . . ?
C8A C9A C10A C24A -178.8(3) . . . . ?
C8A C7A C11A N2A 3.3(5) . . . . ?
C8A C7A C11A C12A -175.5(3) . . . . ?
C8A C7A C6A C5A 178.6(4) . . . . ?
C15A C14A C19A C18A -1.7(5) . . . . ?
C12A N1A C1A C13A -176.9(3) . . . . ?
C12A N1A C1A C2A -3.8(5) . . . . ?
C33 N4 C24 O2 -3.7(5) . . . . ?
C33 N4 C24 C10 173.8(3) . . . . ?
C33 N4 C25 C26 119.0(4) . . . . ?
C33 N4 C25 C30 -58.7(5) . . . . ?
C30 C29 C28 C27 -0.4(7) . . . . ?
C30 C29 C28 C31 178.8(5) . . . . ?
C29A C28A C27A C26A -1.6(12) . . . . ?
C29A C28A C31A C32A -110.0(10) . . . . ?
C29A C30A C29B C28B 62(9) . . . . ?
C6A C7A C11A N2A -178.5(3) . . . . ?
C6A C7A C11A C12A 2.6(5) . . . . ?
C6A C7A C8A C9A 178.2(3) . . . . ?
C6A C5A C4A C12A 1.0(5) . . . . ?
C6A C5A C4A C3A -176.7(3) . . . . ?
C34A C33A N4A C25A -93.4(4) . . . . ?
C34A C33A N4A C24A 92.1(4) . . . . ?
C20 C17 C16 C15 179.5(5) . . . . ?
C28A C29A C30A C25A -0.4(15) . . . . ?
C28A C29A C30A C29B -128(12) . . . . ?
C28A C27A C26A C25A 5.2(9) . . . . ?
C16 C17 C20 C21 -25.3(9) . . . . ?
C28 C29 C30 C25 1.4(7) . . . . ?
C10A N2A C11A C7A 0.5(5) . . . . ?
C10A N2A C11A C12A 179.4(3) . . . . ?
C10A C9A C8A C7A 0.6(5) . . . . ?
C27A C28A C31A C32A 70.3(9) . . . . ?
C30A C25A N4A C33A 76.3(5) . . . . ?
C30A C25A N4A C24A -109.5(5) . . . . ?
C30A C25A C26A C27A -6.5(8) . . . . ?
C30A C25A C26B C27B 11(3) . . . . ?
C30A C29A C28A C27A -0.8(16) . . . . ?
C30A C29A C28A C31A 179.5(9) . . . . ?
C20A C17A C18A C19A -179.3(4) . . . . ?
C20A C17A C16A C15A 178.4(4) . . . . ?
C31A C28A C27A C26A 178.1(6) . . . . ?
C26A C25A N4A C33A -107.7(5) . . . . ?
C26A C25A N4A C24A 66.4(6) . . . . ?
C26A C25A C30A C29A 4.1(9) . . . . ?
C26A C25A C30A C29B 19(2) . . . . ?
C26A C25A C26B C27B -99(3) . . . . ?
C32 C31 C28 C27 -128.6(5) . . . . ?
C32 C31 C28 C29 52.2(8) . . . . ?
C26B C25A N4A C33A -77.1(15) . . . . ?
C26B C25A N4A C24A 97.0(15) . . . . ?
C26B C25A C30A C29A -25.4(15) . . . . ?
C26B C25A C30A C29B -11(3) . . . . ?
C26B C25A C26A C27A 78(2) . . . . ?
C31B C28B C27B C26B 178(2) . . . . ?
C31B C28B C29B C30A -178(3) . . . . ?
C27B C28B C31B C32B -79(3) . . . . ?
C27B C28B C29B C30A 6(5) . . . . ?
C29B C28B C31B C32B 105(3) . . . . ?
C29B C28B C27B C26B -5(4) . . . . ?

####################################################################### 
# 
# 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_dvdlareal
_database_code_depnum_ccdc_archive 'CCDC 1413528'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-17
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'4(C68 H68 La N10 O10), 8(N O3), 4(C0.75 Cl1.5)'
_chemical_formula_sum            'C275 H272 Cl6 La4 N48 O64'
_chemical_formula_weight         6041.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c34 h38 n8 o8 la1'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5353(9)
_cell_length_b                   19.3002(6)
_cell_length_c                   17.7952(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.906(2)
_cell_angle_gamma                90.00
_cell_volume                     6825.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2730
_cell_measurement_theta_min      3.3500
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19093
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   61.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681  -99.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   93.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   44.00   76.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681   38.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   34.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681  -38.0000 -120.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0049173000
_diffrn_orient_matrix_UB_12      -0.0322472000
_diffrn_orient_matrix_UB_13      0.0170094000
_diffrn_orient_matrix_UB_21      -0.0143084000
_diffrn_orient_matrix_UB_22      -0.0174682000
_diffrn_orient_matrix_UB_23      -0.0305197000
_diffrn_orient_matrix_UB_31      0.0374966000
_diffrn_orient_matrix_UB_32      -0.0023836000
_diffrn_orient_matrix_UB_33      -0.0073395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6367
_reflns_number_total             7814
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         2.555
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0666P)²+13.2235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
La1 La 0.0000 -0.148536(14) 0.2500 0.01869(10) Uani 1 2 d S . .
O3 O -0.11756(12) -0.11952(12) 0.22526(16) 0.0225(5) Uani 1 1 d . . .
O5 O -0.17535(13) -0.02466(14) 0.16400(19) 0.0311(6) Uani 1 1 d . . .
O4 O -0.07779(12) -0.03677(12) 0.18842(16) 0.0224(5) Uani 1 1 d . . .
O1 O -0.00122(12) -0.24167(13) 0.14517(16) 0.0245(5) Uani 1 1 d . . .
O2 O 0.00477(11) -0.07244(13) 0.38029(16) 0.0224(5) Uani 1 1 d . . .
N1 N 0.10123(14) -0.25134(14) 0.32052(19) 0.0200(6) Uani 1 1 d . . .
N4 N 0.07456(14) 0.00969(15) 0.48424(19) 0.0218(6) Uani 1 1 d . . .
N5 N -0.12459(14) -0.05934(15) 0.19248(18) 0.0205(6) Uani 1 1 d . . .
N2 N 0.10985(14) -0.15608(14) 0.44000(18) 0.0187(6) Uani 1 1 d . . .
N3 N 0.04648(15) -0.30910(15) 0.0946(2) 0.0245(6) Uani 1 1 d . . .
C1 C 0.10021(16) -0.29544(17) 0.2622(2) 0.0210(7) Uani 1 1 d . . .
C11 C 0.14838(16) -0.21428(18) 0.4760(2) 0.0209(7) Uani 1 1 d . . .
C12 C 0.14394(17) -0.26451(18) 0.4124(2) 0.0218(7) Uani 1 1 d . . .
C4 C 0.18319(17) -0.32533(19) 0.4481(3) 0.0248(7) Uani 1 1 d . . .
C13 C 0.04637(17) -0.27857(17) 0.1628(2) 0.0215(7) Uani 1 1 d . . .
C26 C 0.19022(18) 0.03415(18) 0.5359(2) 0.0242(7) Uani 1 1 d . . .
H26 H 0.1790 0.0203 0.4784 0.029 Uiso 1 1 calc R . .
C7 C 0.19162(17) -0.22700(18) 0.5722(2) 0.0237(7) Uani 1 1 d . . .
C25 C 0.14237(18) 0.03340(17) 0.5539(2) 0.0228(7) Uani 1 1 d . . .
C10 C 0.11371(17) -0.10987(17) 0.4982(2) 0.0199(7) Uani 1 1 d . . .
C6 C 0.23015(18) -0.28971(19) 0.6053(2) 0.0277(8) Uani 1 1 d . . .
H6 H 0.2588 -0.2980 0.6688 0.033 Uiso 1 1 calc R . .
C24 C 0.06097(17) -0.05462(18) 0.4495(2) 0.0205(7) Uani 1 1 d . . .
C33 C 0.02116(19) 0.0633(2) 0.4377(3) 0.0316(8) Uani 1 1 d . . .
H33A H 0.0239 0.0926 0.4841 0.038 Uiso 1 1 calc R . .
H33B H -0.0226 0.0411 0.4021 0.038 Uiso 1 1 calc R . .
C2 C 0.13873(18) -0.35635(18) 0.2915(3) 0.0252(7) Uani 1 1 d . . .
H2 H 0.1370 -0.3857 0.2487 0.030 Uiso 1 1 calc R . .
C9 C 0.15595(18) -0.11777(19) 0.5954(2) 0.0245(7) Uani 1 1 d . . .
H9 H 0.1576 -0.0840 0.6340 0.029 Uiso 1 1 calc R . .
C3 C 0.17873(18) -0.37177(19) 0.3837(3) 0.0269(8) Uani 1 1 d . . .
H3 H 0.2030 -0.4129 0.4041 0.032 Uiso 1 1 calc R . .
C8 C 0.19461(18) -0.1767(2) 0.6316(2) 0.0266(8) Uani 1 1 d . . .
H8 H 0.2228 -0.1832 0.6955 0.032 Uiso 1 1 calc R . .
C22 C -0.01791(19) -0.3108(2) 0.0000(2) 0.0308(8) Uani 1 1 d . . .
H22A H -0.0550 -0.3144 0.0053 0.037 Uiso 1 1 calc R . .
H22B H -0.0186 -0.3519 -0.0321 0.037 Uiso 1 1 calc R . .
C29 C 0.2232(2) 0.0774(2) 0.7064(3) 0.0317(9) Uani 1 1 d . . .
H29 H 0.2340 0.0917 0.7635 0.038 Uiso 1 1 calc R . .
C27 C 0.25549(19) 0.05600(19) 0.6053(3) 0.0282(8) Uani 1 1 d . . .
H27 H 0.2879 0.0560 0.5937 0.034 Uiso 1 1 calc R . .
C5 C 0.22549(18) -0.33698(19) 0.5458(3) 0.0276(8) Uani 1 1 d . . .
H5 H 0.2503 -0.3778 0.5689 0.033 Uiso 1 1 calc R . .
C14 C 0.10731(19) -0.3161(2) 0.1007(2) 0.0280(8) Uani 1 1 d . . .
C19 C 0.14878(19) -0.2592(2) 0.1253(2) 0.0277(8) Uani 1 1 d . . .
H19 H 0.1391 -0.2181 0.1424 0.033 Uiso 1 1 calc R . .
C23 C -0.0282(2) -0.2480(2) -0.0569(3) 0.0385(10) Uani 1 1 d . . .
H23A H 0.0080 -0.2445 -0.0631 0.058 Uiso 1 1 calc R . .
H23B H -0.0291 -0.2073 -0.0266 0.058 Uiso 1 1 calc R . .
H23C H -0.0701 -0.2522 -0.1172 0.058 Uiso 1 1 calc R . .
C28 C 0.2732(2) 0.07786(19) 0.6918(3) 0.0304(8) Uani 1 1 d . . .
C34 C 0.0285(3) 0.1073(3) 0.3739(3) 0.0524(14) Uani 1 1 d . . .
H34A H 0.0692 0.1339 0.4100 0.079 Uiso 1 1 calc R . .
H34B H -0.0093 0.1381 0.3394 0.079 Uiso 1 1 calc R . .
H34C H 0.0301 0.0780 0.3317 0.079 Uiso 1 1 calc R . .
C15 C 0.1211(2) -0.3769(2) 0.0735(3) 0.0375(9) Uani 1 1 d . . .
H15 H 0.0924 -0.4148 0.0548 0.045 Uiso 1 1 calc R . .
C30 C 0.1582(2) 0.05628(19) 0.6386(3) 0.0285(8) Uani 1 1 d . . .
H30 H 0.1255 0.0574 0.6495 0.034 Uiso 1 1 calc R . .
C31 C 0.3443(2) 0.1001(2) 0.7672(3) 0.0391(10) Uani 1 1 d . . .
H31A H 0.3595 0.1324 0.7412 0.047 Uiso 1 1 calc R . .
H31B H 0.3445 0.1243 0.8151 0.047 Uiso 1 1 calc R . .
C17 C 0.2203(2) -0.3246(3) 0.0993(3) 0.0461(11) Uani 1 1 d . . .
C16 C 0.1778(3) -0.3813(3) 0.0743(3) 0.0484(12) Uani 1 1 d . . .
H16 H 0.1876 -0.4227 0.0579 0.058 Uiso 1 1 calc R . .
C18 C 0.2051(2) -0.2634(2) 0.1245(3) 0.0380(10) Uani 1 1 d . . .
H18 H 0.2328 -0.2249 0.1410 0.046 Uiso 1 1 calc R . .
C32 C 0.3926(2) 0.0410(3) 0.8103(3) 0.0561(14) Uani 1 1 d . . .
H32A H 0.4369 0.0582 0.8565 0.084 Uiso 1 1 calc R . .
H32B H 0.3928 0.0167 0.7633 0.084 Uiso 1 1 calc R . .
H32C H 0.3791 0.0099 0.8387 0.084 Uiso 1 1 calc R . .
C20 C 0.2818(3) -0.3287(4) 0.0989(4) 0.0702(18) Uani 1 1 d . . .
H20A H 0.2740 -0.3629 0.0536 0.084 Uiso 1 1 calc R . .
H20B H 0.2886 -0.2843 0.0801 0.084 Uiso 1 1 calc R . .
C21 C 0.3419(3) -0.3471(3) 0.1886(4) 0.0685(17) Uani 1 1 d . . .
H21A H 0.3786 -0.3532 0.1837 0.103 Uiso 1 1 calc R . .
H21B H 0.3344 -0.3896 0.2094 0.103 Uiso 1 1 calc R . .
H21C H 0.3527 -0.3109 0.2322 0.103 Uiso 1 1 calc R . .
O6 O 0.48545(17) -0.08594(17) 0.6721(2) 0.0535(9) Uani 1 1 d . . .
O7 O 0.4258(3) -0.0414(2) 0.5343(3) 0.0900(15) Uani 1 1 d . . .
O8 O 0.4210(2) 0.00296(19) 0.6412(3) 0.0704(11) Uani 1 1 d . . .
N6 N 0.4417(2) -0.0396(2) 0.6134(3) 0.0527(10) Uani 1 1 d . . .
Cl1 Cl -0.06951(13) 0.30314(14) 0.16716(18) 0.0913(7) Uani 0.75 1 d P . .
C35 C 0.0000 0.3510(7) 0.2500 0.0913(7) Uani 0.75 2 d SP . .


_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
La1 O3 2.709(2) 2 ?
La1 O3 2.709(2) . ?
La1 O4 2.654(2) . ?
La1 O4 2.654(2) 2 ?
La1 O1 2.578(2) 2 ?
La1 O1 2.578(2) . ?
La1 O2 2.689(2) . ?
La1 O2 2.689(2) 2 ?
La1 N1 2.833(3) . ?
La1 N1 2.833(3) 2 ?
La1 N2 2.833(3) 2 ?
La1 N2 2.834(3) . ?
O3 N5 1.265(4) . ?
O5 N5 1.231(4) . ?
O4 N5 1.269(4) . ?
O1 C13 1.241(4) . ?
O2 C24 1.243(4) . ?
N1 C1 1.331(4) . ?
N1 C12 1.351(4) . ?
N4 C25 1.447(4) . ?
N4 C24 1.339(4) . ?
N4 C33 1.483(5) . ?
N2 C11 1.362(4) . ?
N2 C10 1.327(4) . ?
N3 C13 1.351(4) . ?
N3 C22 1.487(5) . ?
N3 C14 1.438(5) . ?
C1 C13 1.496(5) . ?
C1 C2 1.403(5) . ?
C11 C12 1.445(5) . ?
C11 C7 1.409(5) . ?
C12 C4 1.411(5) . ?
C4 C3 1.407(5) . ?
C4 C5 1.426(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.386(5) . ?
C26 C27 1.396(5) . ?
C7 C6 1.433(5) . ?
C7 C8 1.405(5) . ?
C25 C30 1.390(5) . ?
C10 C24 1.499(5) . ?
C10 C9 1.409(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.351(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.510(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.375(5) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.502(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.393(5) . ?
C29 C30 1.382(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(5) . ?
C5 H5 0.9300 . ?
C14 C19 1.381(5) . ?
C14 C15 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 C31 1.511(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.493(7) . ?
C17 C16 1.392(7) . ?
C17 C18 1.391(7) . ?
C17 C20 1.515(6) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.445(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O6 N6 1.314(5) . ?
O7 N6 1.220(6) . ?
O8 N6 1.214(5) . ?
Cl1 C35 1.728(8) . ?
C35 Cl1 1.728(8) 2 ?

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
O3 La1 O3 156.14(10) 2 . ?
O3 La1 N1 59.96(8) 2 . ?
O3 La1 N1 59.97(8) . 2 ?
O3 La1 N1 142.20(8) 2 2 ?
O3 La1 N1 142.20(8) . . ?
O3 La1 N2 112.43(7) . . ?
O3 La1 N2 112.43(7) 2 2 ?
O3 La1 N2 68.88(7) . 2 ?
O3 La1 N2 68.88(7) 2 . ?
O4 La1 O3 109.78(7) . 2 ?
O4 La1 O3 47.58(7) 2 2 ?
O4 La1 O3 47.58(7) . . ?
O4 La1 O3 109.78(7) 2 . ?
O4 La1 O4 71.27(10) . 2 ?
O4 La1 O2 62.80(7) 2 . ?
O4 La1 O2 64.48(7) . . ?
O4 La1 O2 62.80(7) . 2 ?
O4 La1 O2 64.48(7) 2 2 ?
O4 La1 N1 98.92(8) 2 . ?
O4 La1 N1 169.61(7) . . ?
O4 La1 N1 169.61(7) 2 2 ?
O4 La1 N1 98.92(8) . 2 ?
O4 La1 N2 119.01(7) 2 2 ?
O4 La1 N2 66.33(7) . 2 ?
O4 La1 N2 66.33(7) 2 . ?
O4 La1 N2 119.01(7) . . ?
O1 La1 O3 79.69(7) 2 . ?
O1 La1 O3 117.85(7) . . ?
O1 La1 O3 117.85(7) 2 2 ?
O1 La1 O3 79.69(7) . 2 ?
O1 La1 O4 124.46(7) 2 . ?
O1 La1 O4 124.46(7) . 2 ?
O1 La1 O4 124.58(7) . . ?
O1 La1 O4 124.58(7) 2 2 ?
O1 La1 O1 91.59(11) . 2 ?
O1 La1 O2 77.33(8) 2 . ?
O1 La1 O2 77.33(8) . 2 ?
O1 La1 O2 168.83(8) . . ?
O1 La1 O2 168.83(8) 2 2 ?
O1 La1 N1 63.64(8) . 2 ?
O1 La1 N1 63.64(8) 2 . ?
O1 La1 N1 57.81(7) . . ?
O1 La1 N1 57.81(8) 2 2 ?
O1 La1 N2 115.27(8) . . ?
O1 La1 N2 60.10(7) 2 . ?
O1 La1 N2 115.27(8) 2 2 ?
O1 La1 N2 60.10(7) . 2 ?
O2 La1 O3 104.08(7) . 2 ?
O2 La1 O3 62.02(7) 2 2 ?
O2 La1 O3 62.02(7) . . ?
O2 La1 O3 104.08(7) 2 . ?
O2 La1 O2 113.78(10) 2 . ?
O2 La1 N1 110.37(8) 2 . ?
O2 La1 N1 114.65(7) 2 2 ?
O2 La1 N1 114.65(7) . . ?
O2 La1 N1 110.37(8) . 2 ?
O2 La1 N2 57.94(7) 2 2 ?
O2 La1 N2 125.94(7) . 2 ?
O2 La1 N2 125.95(7) 2 . ?
O2 La1 N2 57.93(7) . . ?
N1 La1 N1 91.07(11) . 2 ?
N1 La1 N2 117.77(8) . 2 ?
N1 La1 N2 57.46(8) 2 2 ?
N1 La1 N2 57.46(8) . . ?
N1 La1 N2 117.77(8) 2 . ?
N2 La1 N2 174.11(11) 2 . ?
N5 O3 La1 96.25(18) . . ?
N5 O4 La1 98.81(18) . . ?
C13 O1 La1 127.4(2) . . ?
C24 O2 La1 117.9(2) . . ?
C1 N1 La1 119.5(2) . . ?
C1 N1 C12 118.0(3) . . ?
C12 N1 La1 121.6(2) . . ?
C25 N4 C33 116.9(3) . . ?
C24 N4 C25 122.6(3) . . ?
C24 N4 C33 119.3(3) . . ?
O3 N5 O4 117.3(3) . . ?
O5 N5 O3 121.3(3) . . ?
O5 N5 O4 121.4(3) . . ?
C11 N2 La1 121.0(2) . . ?
C10 N2 La1 118.6(2) . . ?
C10 N2 C11 118.3(3) . . ?
C13 N3 C22 117.8(3) . . ?
C13 N3 C14 121.5(3) . . ?
C14 N3 C22 116.7(3) . . ?
N1 C1 C13 112.5(3) . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 C13 123.8(3) . . ?
N2 C11 C12 118.2(3) . . ?
N2 C11 C7 122.4(3) . . ?
C7 C11 C12 119.5(3) . . ?
N1 C12 C11 118.0(3) . . ?
N1 C12 C4 122.8(3) . . ?
C4 C12 C11 119.2(3) . . ?
C12 C4 C5 119.8(3) . . ?
C3 C4 C12 117.2(3) . . ?
C3 C4 C5 123.0(3) . . ?
O1 C13 N3 121.3(3) . . ?
O1 C13 C1 118.2(3) . . ?
N3 C13 C1 120.1(3) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C11 C7 C6 119.4(3) . . ?
C8 C7 C11 117.6(3) . . ?
C8 C7 C6 123.0(3) . . ?
C26 C25 N4 120.6(3) . . ?
C26 C25 C30 120.8(3) . . ?
C30 C25 N4 118.6(3) . . ?
N2 C10 C24 112.6(3) . . ?
N2 C10 C9 123.3(3) . . ?
C9 C10 C24 123.4(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
O2 C24 N4 123.0(3) . . ?
O2 C24 C10 117.1(3) . . ?
N4 C24 C10 119.7(3) . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 C34 110.9(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9 120.9 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
N3 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
N3 C22 C23 113.1(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C30 C29 C28 122.1(3) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C19 C14 N3 119.3(3) . . ?
C19 C14 C15 119.9(4) . . ?
C15 C14 N3 120.5(4) . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 C27 117.6(3) . . ?
C29 C28 C31 121.4(4) . . ?
C27 C28 C31 121.0(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C25 C30 H30 120.5 . . ?
C29 C30 C25 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
C28 C31 H31A 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C28 113.2(4) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C16 C17 C20 121.3(5) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C20 120.2(5) . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C20 H20A 109.1 . . ?
C17 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C17 112.4(5) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 N6 O6 117.2(4) . . ?
O8 N6 O6 118.6(5) . . ?
O8 N6 O7 124.1(5) . . ?
Cl1 C35 Cl1 115.4(8) 2 . ?

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
La1 O3 N5 O5 175.5(3) . . . . ?
La1 O3 N5 O4 -3.1(3) . . . . ?
La1 O4 N5 O3 3.1(3) . . . . ?
La1 O4 N5 O5 -175.5(2) . . . . ?
La1 O1 C13 N3 -158.9(2) . . . . ?
La1 O1 C13 C1 28.2(4) . . . . ?
La1 O2 C24 N4 134.9(3) . . . . ?
La1 O2 C24 C10 -48.9(3) . . . . ?
La1 N1 C1 C13 5.4(4) . . . . ?
La1 N1 C1 C2 -165.9(3) . . . . ?
La1 N1 C12 C11 -15.1(4) . . . . ?
La1 N1 C12 C4 163.9(3) . . . . ?
La1 N2 C11 C12 16.1(4) . . . . ?
La1 N2 C11 C7 -163.5(2) . . . . ?
La1 N2 C10 C24 -6.4(3) . . . . ?
La1 N2 C10 C9 164.6(3) . . . . ?
O3 La1 O3 N5 22.98(16) 2 . . . ?
O3 La1 O4 N5 -172.81(16) 2 . . . ?
O3 La1 O4 N5 -1.76(15) . . . . ?
O3 La1 O1 C13 -153.8(3) . . . . ?
O3 La1 O1 C13 43.4(3) 2 . . . ?
O3 La1 O2 C24 -23.1(2) 2 . . . ?
O3 La1 O2 C24 177.8(3) . . . . ?
O3 La1 N1 C1 -92.8(2) 2 . . . ?
O3 La1 N1 C1 99.2(3) . . . . ?
O3 La1 N1 C12 -69.6(3) . . . . ?
O3 La1 N1 C12 98.4(3) 2 . . . ?
O3 La1 N2 C11 122.8(2) . . . . ?
O3 La1 N2 C11 -82.9(2) 2 . . . ?
O3 La1 N2 C10 -40.9(2) . . . . ?
O3 La1 N2 C10 113.4(2) 2 . . . ?
O4 La1 O3 N5 1.76(15) . . . . ?
O4 La1 O3 N5 39.48(18) 2 . . . ?
O4 La1 O4 N5 -144.3(2) 2 . . . ?
O4 La1 O1 C13 150.4(3) . . . . ?
O4 La1 O1 C13 60.4(3) 2 . . . ?
O4 La1 O2 C24 -128.5(3) . . . . ?
O4 La1 O2 C24 -47.4(2) 2 . . . ?
O4 La1 N1 C1 -121.2(2) 2 . . . ?
O4 La1 N1 C1 -102.5(4) . . . . ?
O4 La1 N1 C12 70.0(2) 2 . . . ?
O4 La1 N1 C12 88.7(5) . . . . ?
O4 La1 N2 C11 175.6(2) . . . . ?
O4 La1 N2 C11 -134.5(3) 2 . . . ?
O4 La1 N2 C10 61.7(2) 2 . . . ?
O4 La1 N2 C10 11.8(3) . . . . ?
O1 La1 O3 N5 162.68(18) 2 . . . ?
O1 La1 O3 N5 -110.99(17) . . . . ?
O1 La1 O4 N5 96.22(18) . . . . ?
O1 La1 O4 N5 -24.7(2) 2 . . . ?
O1 La1 O1 C13 -74.6(3) 2 . . . ?
O1 La1 O2 C24 92.9(2) 2 . . . ?
O1 La1 O2 C24 85.5(4) . . . . ?
O1 La1 N1 C1 4.1(2) . . . . ?
O1 La1 N1 C1 114.5(2) 2 . . . ?
O1 La1 N1 C12 -164.7(3) . . . . ?
O1 La1 N1 C12 -54.3(2) 2 . . . ?
O1 La1 N2 C11 60.2(2) 2 . . . ?
O1 La1 N2 C11 -16.1(3) . . . . ?
O1 La1 N2 C10 -103.5(2) 2 . . . ?
O1 La1 N2 C10 -179.8(2) . . . . ?
O2 La1 O3 N5 -28.07(18) 2 . . . ?
O2 La1 O3 N5 81.65(17) . . . . ?
O2 La1 O4 N5 -76.22(17) . . . . ?
O2 La1 O4 N5 145.39(19) 2 . . . ?
O2 La1 O1 C13 -67.4(5) . . . . ?
O2 La1 O1 C13 106.8(3) 2 . . . ?
O2 La1 O2 C24 -88.3(2) 2 . . . ?
O2 La1 N1 C1 -55.2(2) 2 . . . ?
O2 La1 N1 C1 174.7(2) . . . . ?
O2 La1 N1 C12 5.9(3) . . . . ?
O2 La1 N1 C12 136.0(2) 2 . . . ?
O2 La1 N2 C11 153.8(3) . . . . ?
O2 La1 N2 C11 -108.5(2) 2 . . . ?
O2 La1 N2 C10 87.7(2) 2 . . . ?
O2 La1 N2 C10 -10.0(2) . . . . ?
N1 La1 O3 N5 176.57(15) . . . . ?
N1 La1 O3 N5 -138.67(19) 2 . . . ?
N1 La1 O4 N5 32.18(18) 2 . . . ?
N1 La1 O4 N5 -163.9(4) . . . . ?
N1 La1 O1 C13 -127.2(3) 2 . . . ?
N1 La1 O1 C13 -17.5(3) . . . . ?
N1 La1 O2 C24 141.1(2) 2 . . . ?
N1 La1 O2 C24 40.0(3) . . . . ?
N1 La1 N1 C1 61.7(2) 2 . . . ?
N1 La1 N1 C12 -107.1(3) 2 . . . ?
N1 La1 N2 C11 -15.8(2) . . . . ?
N1 La1 N2 C11 56.1(3) 2 . . . ?
N1 La1 N2 C10 -107.7(2) 2 . . . ?
N1 La1 N2 C10 -179.6(3) . . . . ?
N1 C1 C13 O1 -20.0(4) . . . . ?
N1 C1 C13 N3 167.0(3) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N1 C12 C4 C3 2.8(5) . . . . ?
N1 C12 C4 C5 -177.8(3) . . . . ?
N4 C25 C30 C29 178.4(3) . . . . ?
N2 La1 O3 N5 -74.95(17) 2 . . . ?
N2 La1 O3 N5 111.24(17) . . . . ?
N2 La1 O4 N5 80.63(18) 2 . . . ?
N2 La1 O4 N5 -96.60(18) . . . . ?
N2 La1 O1 C13 -17.2(3) . . . . ?
N2 La1 O1 C13 166.9(3) 2 . . . ?
N2 La1 O2 C24 -155.0(2) 2 . . . ?
N2 La1 O2 C24 30.4(2) . . . . ?
N2 La1 N1 C1 8.4(3) 2 . . . ?
N2 La1 N1 C1 -175.6(3) . . . . ?
N2 La1 N1 C12 -160.4(2) 2 . . . ?
N2 La1 N1 C12 15.6(2) . . . . ?
N2 La1 N2 C11 21.1(2) 2 . . . ?
N2 La1 N2 C10 -142.6(2) 2 . . . ?
N2 C11 C12 N1 -0.7(5) . . . . ?
N2 C11 C12 C4 -179.8(3) . . . . ?
N2 C11 C7 C6 179.3(3) . . . . ?
N2 C11 C7 C8 -0.6(5) . . . . ?
N2 C10 C24 O2 36.0(4) . . . . ?
N2 C10 C24 N4 -147.6(3) . . . . ?
N2 C10 C9 C8 -0.6(5) . . . . ?
N3 C14 C19 C18 -175.0(3) . . . . ?
N3 C14 C15 C16 176.0(4) . . . . ?
C1 N1 C12 C11 175.9(3) . . . . ?
C1 N1 C12 C4 -5.1(5) . . . . ?
C1 C2 C3 C4 -2.9(5) . . . . ?
C11 N2 C10 C24 -170.6(3) . . . . ?
C11 N2 C10 C9 0.4(5) . . . . ?
C11 C12 C4 C3 -178.2(3) . . . . ?
C11 C12 C4 C5 1.2(5) . . . . ?
C11 C7 C6 C5 -0.3(5) . . . . ?
C11 C7 C8 C9 0.4(5) . . . . ?
C12 N1 C1 C13 174.6(3) . . . . ?
C12 N1 C1 C2 3.3(5) . . . . ?
C12 C11 C7 C6 -0.4(5) . . . . ?
C12 C11 C7 C8 179.7(3) . . . . ?
C12 C4 C3 C2 1.3(5) . . . . ?
C12 C4 C5 C6 -1.9(6) . . . . ?
C13 N3 C22 C23 88.7(4) . . . . ?
C13 N3 C14 C19 -48.1(5) . . . . ?
C13 N3 C14 C15 138.2(4) . . . . ?
C13 C1 C2 C3 -169.6(3) . . . . ?
C26 C25 C30 C29 -2.5(5) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C28 C31 178.8(4) . . . . ?
C7 C11 C12 N1 179.0(3) . . . . ?
C7 C11 C12 C4 -0.1(5) . . . . ?
C7 C6 C5 C4 1.4(6) . . . . ?
C25 N4 C24 O2 -168.7(3) . . . . ?
C25 N4 C24 C10 15.2(5) . . . . ?
C25 N4 C33 C34 70.4(4) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C10 N2 C11 C12 179.9(3) . . . . ?
C10 N2 C11 C7 0.3(5) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C24 N4 C25 C26 60.6(5) . . . . ?
C24 N4 C25 C30 -120.3(4) . . . . ?
C24 N4 C33 C34 -97.6(4) . . . . ?
C24 C10 C9 C8 169.4(3) . . . . ?
C33 N4 C25 C26 -106.9(4) . . . . ?
C33 N4 C25 C30 72.2(4) . . . . ?
C33 N4 C24 O2 -1.5(5) . . . . ?
C33 N4 C24 C10 -177.5(3) . . . . ?
C2 C1 C13 O1 151.1(3) . . . . ?
C2 C1 C13 N3 -21.9(5) . . . . ?
C9 C10 C24 O2 -135.0(3) . . . . ?
C9 C10 C24 N4 41.3(5) . . . . ?
C3 C4 C5 C6 177.5(4) . . . . ?
C8 C7 C6 C5 179.6(4) . . . . ?
C22 N3 C13 O1 -13.7(5) . . . . ?
C22 N3 C13 C1 159.1(3) . . . . ?
C22 N3 C14 C19 108.9(4) . . . . ?
C22 N3 C14 C15 -64.8(5) . . . . ?
C29 C28 C31 C32 105.9(5) . . . . ?
C27 C26 C25 N4 -178.7(3) . . . . ?
C27 C26 C25 C30 2.2(5) . . . . ?
C27 C28 C31 C32 -73.2(5) . . . . ?
C5 C4 C3 C2 -178.1(3) . . . . ?
C14 N3 C13 O1 143.0(3) . . . . ?
C14 N3 C13 C1 -44.2(5) . . . . ?
C14 N3 C22 C23 -69.1(4) . . . . ?
C14 C19 C18 C17 -0.1(6) . . . . ?
C14 C15 C16 C17 -2.0(7) . . . . ?
C19 C14 C15 C16 2.3(6) . . . . ?
C28 C29 C30 C25 1.4(6) . . . . ?
C15 C14 C19 C18 -1.2(6) . . . . ?
C30 C29 C28 C27 -0.1(6) . . . . ?
C30 C29 C28 C31 -179.1(4) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C16 C17 C20 C21 -93.6(6) . . . . ?
C18 C17 C16 C15 0.7(7) . . . . ?
C18 C17 C20 C21 86.7(7) . . . . ?
C20 C17 C16 C15 -179.0(5) . . . . ?
C20 C17 C18 C19 -179.9(4) . . . . ?

# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact O6 .. O6 .. 2.42 Ang.
RESPONSE: In the unit cell of crystal strucrure   
4 nitrate anions are related to 1 La atom. The three 
ions NO3- compensate complex charge 
and one NO3-group  is related to HNO3 and the 
interchange of proton takes place 
between two NO3-groups (NO3- + HNO3).

;
# end Validation Reply Form
####################################################################### 
# 
# 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_dvdcd1
_database_code_depnum_ccdc_archive 'CCDC 1428486'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-01
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H68 Cd N8 O4, 3(N O3), C3'
_chemical_formula_sum            'C71 H68 Cd N11 O13'
_chemical_formula_weight         1395.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 O8 H38 N8'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.2531(4)
_cell_length_b                   16.5873(5)
_cell_length_c                   17.4309(5)
_cell_angle_alpha                69.773(3)
_cell_angle_beta                 81.128(3)
_cell_angle_gamma                70.968(3)
_cell_volume                     3651.52(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.2470
_cell_measurement_theta_min      3.5900
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40195
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9846
_diffrn_measured_fraction_theta_max 0.9846
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00    0.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9931  -57.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   14.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681   77.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00  -12.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681  -38.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   62.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681  -99.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   54.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681   38.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  108.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681  178.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega  -56.00   46.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681  -38.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega   62.00   95.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681   38.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega  -11.00   39.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8681   77.0000 -120.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0374718000
_diffrn_orient_matrix_UB_12      -0.0379629000
_diffrn_orient_matrix_UB_13      -0.0061726000
_diffrn_orient_matrix_UB_21      -0.0146949000
_diffrn_orient_matrix_UB_22      -0.0276872000
_diffrn_orient_matrix_UB_23      0.0379979000
_diffrn_orient_matrix_UB_31      -0.0340187000
_diffrn_orient_matrix_UB_32      -0.0081206000
_diffrn_orient_matrix_UB_33      -0.0200673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                14270
_reflns_number_total             16543
_reflns_odcompleteness_completeness 98.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         16543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0681P)²+2.2241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cd1 Cd 0.762441(11) -0.000672(11) 0.305617(9) 0.01314(6) Uani 1 1 d . . .
O2 O 0.63693(12) -0.09342(12) 0.31843(10) 0.0182(3) Uani 1 1 d . . .
O2A O 0.62833(13) 0.13732(12) 0.24550(10) 0.0208(4) Uani 1 1 d . . .
N1A N 0.79529(14) -0.10499(13) 0.43798(12) 0.0141(4) Uani 1 1 d . . .
O1A O 0.89367(12) -0.14201(12) 0.30797(10) 0.0191(3) Uani 1 1 d . . .
O1 O 0.86738(13) 0.07252(13) 0.34474(10) 0.0216(4) Uani 1 1 d . . .
N2 N 0.73351(14) -0.01351(14) 0.18246(12) 0.0151(4) Uani 1 1 d . . .
N2A N 0.65043(13) 0.05440(13) 0.40272(11) 0.0135(4) Uani 1 1 d . . .
N3A N 1.01050(15) -0.26343(14) 0.37924(12) 0.0184(4) Uani 1 1 d . . .
N4A N 0.53169(15) 0.26868(14) 0.26044(12) 0.0186(4) Uani 1 1 d . . .
O5 O 0.26633(16) 0.84462(16) 0.49425(14) 0.0387(5) Uani 1 1 d . . .
N1 N 0.84016(14) 0.08839(13) 0.19371(12) 0.0145(4) Uani 1 1 d . . .
N3 N 0.99308(15) 0.13635(14) 0.30626(12) 0.0176(4) Uani 1 1 d . . .
O4 O 0.25187(19) 0.87208(19) 0.36490(16) 0.0508(6) Uani 1 1 d . . .
C8A C 0.51135(17) 0.10315(16) 0.52139(15) 0.0172(5) Uani 1 1 d . . .
H8A H 0.4639 0.1196 0.5606 0.021 Uiso 1 1 calc R . .
N4 N 0.66002(15) -0.21036(15) 0.27082(13) 0.0199(4) Uani 1 1 d . . .
C4A C 0.73513(16) -0.14696(16) 0.57934(14) 0.0155(4) Uani 1 1 d . . .
C6A C 0.59892(18) -0.03877(17) 0.62615(14) 0.0185(5) Uani 1 1 d . . .
H6A H 0.5574 -0.0222 0.6683 0.022 Uiso 1 1 calc R . .
C12A C 0.73197(16) -0.08597(15) 0.49931(13) 0.0133(4) Uani 1 1 d . . .
C22 C 1.00981(19) 0.11951(18) 0.39301(15) 0.0214(5) Uani 1 1 d . . .
H22A H 0.9479 0.1189 0.4251 0.026 Uiso 1 1 calc R . .
H22B H 1.0304 0.1681 0.3971 0.026 Uiso 1 1 calc R . .
C1 C 0.89086(16) 0.13879(16) 0.20227(14) 0.0162(4) Uani 1 1 d . . .
C24A C 0.58152(17) 0.18121(17) 0.29139(14) 0.0171(5) Uani 1 1 d . . .
O3 O 0.38991(17) 0.78402(17) 0.42305(16) 0.0447(6) Uani 1 1 d . . .
C10A C 0.57828(16) 0.13199(16) 0.38259(14) 0.0146(4) Uani 1 1 d . . .
C11 C 0.75043(16) 0.04999(16) 0.11348(14) 0.0160(4) Uani 1 1 d . . .
C7A C 0.58891(17) 0.02248(16) 0.54393(14) 0.0153(4) Uani 1 1 d . . .
C9A C 0.50573(17) 0.15779(16) 0.44116(15) 0.0168(4) Uani 1 1 d . . .
H9A H 0.4545 0.2112 0.4258 0.020 Uiso 1 1 calc R . .
C4 C 0.81868(17) 0.17831(17) 0.05123(14) 0.0189(5) Uani 1 1 d . . .
C14A C 1.06576(17) -0.31187(17) 0.45286(15) 0.0191(5) Uani 1 1 d . . .
C11A C 0.65589(16) 0.00017(16) 0.48112(13) 0.0138(4) Uani 1 1 d . . .
C3A C 0.80423(17) -0.23276(16) 0.59190(14) 0.0168(4) Uani 1 1 d . . .
H3A H 0.8069 -0.2763 0.6430 0.020 Uiso 1 1 calc R . .
C5A C 0.66805(18) -0.12029(18) 0.64284(14) 0.0187(5) Uani 1 1 d . . .
H5A H 0.6723 -0.1597 0.6961 0.022 Uiso 1 1 calc R . .
C25A C 0.49432(17) 0.32895(16) 0.30841(14) 0.0171(5) Uani 1 1 d . . .
C1A C 0.86373(16) -0.18540(16) 0.45183(14) 0.0151(4) Uani 1 1 d . . .
C26A C 0.55674(18) 0.33605(17) 0.35811(15) 0.0194(5) Uani 1 1 d . . .
H26A H 0.6238 0.3038 0.3589 0.023 Uiso 1 1 calc R . .
C25 C 0.72517(18) -0.26156(17) 0.22096(15) 0.0189(5) Uani 1 1 d . . .
C2A C 0.86793(17) -0.25217(16) 0.52849(14) 0.0175(5) Uani 1 1 d . . .
H2A H 0.9133 -0.3089 0.5363 0.021 Uiso 1 1 calc R . .
C12 C 0.80512(16) 0.10680(16) 0.11979(14) 0.0155(4) Uani 1 1 d . . .
C30A C 0.39509(18) 0.37950(17) 0.30450(16) 0.0204(5) Uani 1 1 d . . .
H30A H 0.3539 0.3755 0.2703 0.025 Uiso 1 1 calc R . .
C15A C 1.07924(19) -0.40335(18) 0.48847(17) 0.0242(5) Uani 1 1 d . . .
H15A H 1.0561 -0.4344 0.4639 0.029 Uiso 1 1 calc R . .
C9 C 0.64963(18) -0.06100(18) 0.10484(15) 0.0212(5) Uani 1 1 d . . .
H9 H 0.6171 -0.1008 0.1035 0.025 Uiso 1 1 calc R . .
C2 C 0.90593(18) 0.21346(17) 0.13759(15) 0.0206(5) Uani 1 1 d . . .
H2 H 0.9402 0.2489 0.1453 0.025 Uiso 1 1 calc R . .
C13A C 0.92578(17) -0.19499(16) 0.37437(14) 0.0158(4) Uani 1 1 d . . .
C13 C 0.91799(17) 0.11215(16) 0.28983(14) 0.0169(4) Uani 1 1 d . . .
C19A C 1.10538(18) -0.26616(18) 0.48638(15) 0.0216(5) Uani 1 1 d . . .
H19A H 1.0986 -0.2053 0.4608 0.026 Uiso 1 1 calc R . .
C6 C 0.73237(19) 0.13637(19) -0.03200(15) 0.0250(5) Uani 1 1 d . . .
H6 H 0.7101 0.1454 -0.0826 0.030 Uiso 1 1 calc R . .
C5 C 0.78027(19) 0.19176(19) -0.02529(15) 0.0240(5) Uani 1 1 d . . .
H5 H 0.7885 0.2393 -0.0709 0.029 Uiso 1 1 calc R . .
C3 C 0.86898(18) 0.23292(17) 0.06261(15) 0.0205(5) Uani 1 1 d . . .
H3 H 0.8774 0.2824 0.0194 0.025 Uiso 1 1 calc R . .
C10 C 0.68537(16) -0.06813(16) 0.17890(14) 0.0156(4) Uani 1 1 d . . .
C24 C 0.66020(16) -0.12659(17) 0.26212(14) 0.0166(4) Uani 1 1 d . . .
C22A C 1.06376(19) -0.2762(2) 0.30234(16) 0.0256(6) Uani 1 1 d . . .
H22C H 1.0161 -0.2563 0.2606 0.031 Uiso 1 1 calc R . .
H22D H 1.0973 -0.3396 0.3115 0.031 Uiso 1 1 calc R . .
C8 C 0.66367(18) 0.00525(19) 0.03527(15) 0.0221(5) Uani 1 1 d . . .
H8 H 0.6392 0.0116 -0.0136 0.026 Uiso 1 1 calc R . .
C30 C 0.82674(19) -0.28094(19) 0.22378(16) 0.0236(5) Uani 1 1 d . . .
H30 H 0.8523 -0.2575 0.2544 0.028 Uiso 1 1 calc R . .
C27 C 0.75080(19) -0.35020(18) 0.13226(16) 0.0224(5) Uani 1 1 d . . .
H27 H 0.7249 -0.3728 0.1011 0.027 Uiso 1 1 calc R . .
C28 C 0.85334(19) -0.37121(17) 0.13474(15) 0.0198(5) Uani 1 1 d . . .
C14 C 1.07497(17) 0.15123(18) 0.24948(14) 0.0188(5) Uani 1 1 d . . .
C26 C 0.68651(19) -0.29621(18) 0.17533(16) 0.0224(5) Uani 1 1 d . . .
H26 H 0.6181 -0.2834 0.1736 0.027 Uiso 1 1 calc R . .
N5 N 0.30434(19) 0.83215(17) 0.43123(17) 0.0324(5) Uani 1 1 d . . .
C7 C 0.71518(17) 0.06401(18) 0.03728(15) 0.0195(5) Uani 1 1 d . . .
C23 C 1.0881(2) 0.0313(2) 0.42794(16) 0.0269(6) Uani 1 1 d . . .
H23A H 1.1497 0.0320 0.3968 0.040 Uiso 1 1 calc R . .
H23B H 1.0673 -0.0171 0.4252 0.040 Uiso 1 1 calc R . .
H23C H 1.0969 0.0230 0.4839 0.040 Uiso 1 1 calc R . .
C17A C 1.16639(19) -0.40335(19) 0.59766(16) 0.0265(6) Uani 1 1 d . . .
C29 C 0.89045(19) -0.33544(19) 0.18088(17) 0.0244(5) Uani 1 1 d . . .
H29 H 0.9588 -0.3483 0.1829 0.029 Uiso 1 1 calc R . .
C15 C 1.10149(18) 0.22906(18) 0.23296(15) 0.0206(5) Uani 1 1 d . . .
H15 H 1.0649 0.2725 0.2571 0.025 Uiso 1 1 calc R . .
C33A C 0.5339(2) 0.31094(19) 0.17036(16) 0.0272(6) Uani 1 1 d . . .
H33A H 0.4738 0.3605 0.1551 0.033 Uiso 1 1 calc R . .
H33B H 0.5356 0.2672 0.1445 0.033 Uiso 1 1 calc R . .
C29A C 0.35786(19) 0.43612(18) 0.35200(18) 0.0256(5) Uani 1 1 d . . .
H29A H 0.2915 0.4703 0.3492 0.031 Uiso 1 1 calc R . .
C34 C 0.6947(3) -0.2977(2) 0.41724(19) 0.0388(7) Uani 1 1 d . . .
H34A H 0.7559 -0.3359 0.4015 0.058 Uiso 1 1 calc R . .
H34B H 0.6669 -0.3315 0.4668 0.058 Uiso 1 1 calc R . .
H34C H 0.7074 -0.2483 0.4261 0.058 Uiso 1 1 calc R . .
C16 C 1.18262(19) 0.24208(19) 0.18053(16) 0.0245(5) Uani 1 1 d . . .
H16 H 1.2000 0.2944 0.1698 0.029 Uiso 1 1 calc R . .
C19 C 1.13097(19) 0.08550(19) 0.21533(16) 0.0231(5) Uani 1 1 d . . .
H19 H 1.1146 0.0324 0.2277 0.028 Uiso 1 1 calc R . .
C16A C 1.12788(19) -0.44790(18) 0.56136(17) 0.0268(6) Uani 1 1 d . . .
H16A H 1.1349 -0.5088 0.5865 0.032 Uiso 1 1 calc R . .
C17 C 1.23837(19) 0.1782(2) 0.14372(16) 0.0283(6) Uani 1 1 d . . .
C18 C 1.2122(2) 0.0994(2) 0.16217(18) 0.0302(6) Uani 1 1 d . . .
H18 H 1.2494 0.0555 0.1388 0.036 Uiso 1 1 calc R . .
C33 C 0.6218(2) -0.26190(19) 0.34948(17) 0.0286(6) Uani 1 1 d . . .
H33C H 0.6073 -0.3120 0.3423 0.034 Uiso 1 1 calc R . .
H33D H 0.5601 -0.2236 0.3658 0.034 Uiso 1 1 calc R . .
C18A C 1.1552(2) -0.31205(19) 0.55837(16) 0.0264(6) Uani 1 1 d . . .
H18A H 1.1816 -0.2814 0.5810 0.032 Uiso 1 1 calc R . .
C27A C 0.51843(19) 0.39139(18) 0.40645(16) 0.0233(5) Uani 1 1 d . . .
H27A H 0.5597 0.3946 0.4411 0.028 Uiso 1 1 calc R . .
C23A C 1.1390(2) -0.2243(3) 0.27250(19) 0.0448(9) Uani 1 1 d . . .
H23D H 1.1727 -0.2347 0.2231 0.067 Uiso 1 1 calc R . .
H23E H 1.1865 -0.2440 0.3136 0.067 Uiso 1 1 calc R . .
H23F H 1.1057 -0.1613 0.2617 0.067 Uiso 1 1 calc R . .
C28A C 0.41881(19) 0.44241(18) 0.40394(17) 0.0243(5) Uani 1 1 d . . .
C31A C 0.3768(2) 0.5050(2) 0.4545(2) 0.0381(7) Uani 1 1 d . . .
H31A H 0.3115 0.5003 0.4772 0.046 Uiso 1 1 calc R . .
H31B H 0.4192 0.4866 0.4997 0.046 Uiso 1 1 calc R . .
C21 C 1.4248(2) 0.1421(3) 0.1246(2) 0.0513(10) Uani 1 1 d . . .
H21A H 1.4777 0.1536 0.0852 0.077 Uiso 1 1 calc R . .
H21B H 1.4313 0.0790 0.1433 0.077 Uiso 1 1 calc R . .
H21C H 1.4280 0.1608 0.1702 0.077 Uiso 1 1 calc R . .
C31 C 0.9225(2) -0.42871(18) 0.08646(16) 0.0238(5) Uani 1 1 d . . .
H31C H 0.9847 -0.4605 0.1137 0.029 Uiso 1 1 calc R . .
H31D H 0.8931 -0.4730 0.0845 0.029 Uiso 1 1 calc R . .
C20A C 1.2204(2) -0.4520(2) 0.67716(18) 0.0347(7) Uani 1 1 d . . .
H20A H 1.2179 -0.5136 0.6970 0.042 Uiso 1 1 calc R . .
H20B H 1.2896 -0.4534 0.6662 0.042 Uiso 1 1 calc R . .
C21A C 1.1771(3) -0.4087(2) 0.74329(19) 0.0404(7) Uani 1 1 d . . .
H21D H 1.1817 -0.3485 0.7250 0.061 Uiso 1 1 calc R . .
H21E H 1.2135 -0.4429 0.7920 0.061 Uiso 1 1 calc R . .
H21F H 1.1087 -0.4075 0.7549 0.061 Uiso 1 1 calc R . .
C20 C 1.3268(2) 0.1935(3) 0.0858(2) 0.0415(8) Uani 1 1 d . . .
H20C H 1.3252 0.1759 0.0385 0.050 Uiso 1 1 calc R . .
H20D H 1.3210 0.2572 0.0666 0.050 Uiso 1 1 calc R . .
C32A C 0.3685(4) 0.6006(3) 0.4056(3) 0.0704(14) Uani 1 1 d . . .
H32A H 0.3239 0.6201 0.3624 0.106 Uiso 1 1 calc R . .
H32B H 0.4328 0.6056 0.3825 0.106 Uiso 1 1 calc R . .
H32C H 0.3434 0.6376 0.4405 0.106 Uiso 1 1 calc R . .
C34A C 0.6232(3) 0.3453(3) 0.1396(2) 0.0461(9) Uani 1 1 d . . .
H34D H 0.6240 0.3696 0.0810 0.069 Uiso 1 1 calc R . .
H34E H 0.6828 0.2968 0.1560 0.069 Uiso 1 1 calc R . .
H34F H 0.6195 0.3915 0.1623 0.069 Uiso 1 1 calc R . .
C32 C 0.9429(3) -0.3728(2) 0.00053(19) 0.0399(8) Uani 1 1 d . . .
H32D H 0.8825 -0.3461 -0.0284 0.060 Uiso 1 1 calc R . .
H32E H 0.9913 -0.4103 -0.0272 0.060 Uiso 1 1 calc R . .
H32F H 0.9679 -0.3263 0.0023 0.060 Uiso 1 1 calc R . .
C36 C 1.0318(2) 1.0059(2) 0.0575(2) 0.0425(6) Uani 1 1 d . . .
C38 C 0.9531(5) 0.8868(4) 0.0798(4) 0.0425(6) Uani 0.50 1 d P . .
C35 C 1.0081(5) 1.0372(4) -0.0306(4) 0.0425(6) Uani 0.50 1 d P . .
C37 C 0.9894(5) 0.9303(4) 0.1040(4) 0.0425(6) Uani 0.50 1 d P . .
C39 C 0.9290(5) 0.9199(4) -0.0110(4) 0.0425(6) Uani 0.50 1 d P . .
O11 O 0.85000(15) 0.46076(14) 0.76471(14) 0.0343(5) Uani 1 1 d . . .
O10 O 0.90252(18) 0.57548(15) 0.74832(14) 0.0399(5) Uani 1 1 d . . .
O9 O 0.90017(17) 0.53293(17) 0.64488(15) 0.0425(5) Uani 1 1 d . . .
N7 N 0.88560(16) 0.52522(16) 0.71806(15) 0.0274(5) Uani 1 1 d . . .
O7 O 0.17012(18) 0.55926(17) 0.08841(15) 0.0460(6) Uani 1 1 d . . .
O6 O 0.27988(19) 0.42736(19) 0.11508(18) 0.0500(6) Uani 1 1 d . . .
N6 N 0.2322(2) 0.4921(2) 0.06320(19) 0.0455(7) Uani 1 1 d . . .
O8 O 0.2352(3) 0.5039(3) -0.00928(19) 0.0817(11) Uani 1 1 d . . .


_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
Cd1 O2A 2.4692(17) . ?
Cd1 N1A 2.3624(19) . ?
Cd1 O1A 2.4685(17) . ?
Cd1 O1 2.4994(17) . ?
Cd1 N2 2.3389(19) . ?
Cd1 N2A 2.3522(18) . ?
Cd1 N1 2.3712(19) . ?
O2 C24 1.237(3) . ?
O2A C24A 1.239(3) . ?
N1A C12A 1.344(3) . ?
N1A C1A 1.338(3) . ?
O1A C13A 1.233(3) . ?
O1 C13 1.237(3) . ?
N2 C11 1.347(3) . ?
N2 C10 1.324(3) . ?
N2A C10A 1.332(3) . ?
N2A C11A 1.349(3) . ?
N3A C14A 1.449(3) . ?
N3A C13A 1.351(3) . ?
N3A C22A 1.481(3) . ?
N4A C24A 1.344(3) . ?
N4A C25A 1.441(3) . ?
N4A C33A 1.482(3) . ?
O5 N5 1.202(3) . ?
N1 C1 1.325(3) . ?
N1 C12 1.353(3) . ?
N3 C22 1.482(3) . ?
N3 C13 1.358(3) . ?
N3 C14 1.437(3) . ?
O4 N5 1.322(4) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.405(3) . ?
C8A C9A 1.376(3) . ?
N4 C25 1.444(3) . ?
N4 C24 1.345(3) . ?
N4 C33 1.473(3) . ?
C4A C12A 1.409(3) . ?
C4A C3A 1.407(3) . ?
C4A C5A 1.439(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.438(3) . ?
C6A C5A 1.353(4) . ?
C12A C11A 1.449(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.512(4) . ?
C1 C2 1.409(3) . ?
C1 C13 1.510(3) . ?
C24A C10A 1.517(3) . ?
O3 N5 1.239(3) . ?
C10A C9A 1.408(3) . ?
C11 C12 1.444(3) . ?
C11 C7 1.409(3) . ?
C7A C11A 1.405(3) . ?
C9A H9A 0.9300 . ?
C4 C12 1.404(3) . ?
C4 C5 1.438(3) . ?
C4 C3 1.402(4) . ?
C14A C15A 1.386(4) . ?
C14A C19A 1.386(4) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.377(3) . ?
C5A H5A 0.9300 . ?
C25A C26A 1.390(3) . ?
C25A C30A 1.387(3) . ?
C1A C2A 1.405(3) . ?
C1A C13A 1.523(3) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.384(4) . ?
C25 C30 1.382(3) . ?
C25 C26 1.387(3) . ?
C2A H2A 0.9300 . ?
C30A H30A 0.9300 . ?
C30A C29A 1.388(4) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.413(3) . ?
C9 C8 1.366(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.354(4) . ?
C6 C7 1.434(4) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C10 C24 1.506(3) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.511(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.410(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(4) . ?
C27 C26 1.387(4) . ?
C28 C29 1.394(3) . ?
C28 C31 1.509(3) . ?
C14 C15 1.386(4) . ?
C14 C19 1.384(4) . ?
C26 H26 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17A C16A 1.394(4) . ?
C17A C18A 1.395(4) . ?
C17A C20A 1.521(4) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.511(4) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.397(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.523(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.396(4) . ?
C16A H16A 0.9300 . ?
C17 C18 1.393(4) . ?
C17 C20 1.521(4) . ?
C18 H18 0.9300 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C18A H18A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.394(4) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C28A C31A 1.509(4) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A C32A 1.493(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.501(5) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32 1.506(4) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A C21A 1.512(5) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C36 C35 1.496(8) . ?
C36 C35 1.278(9) 2_775 ?
C36 C37 1.496(8) . ?
C36 C39 1.450(8) 2_775 ?
C38 C35 1.480(10) 2_775 ?
C38 C37 1.218(11) . ?
C38 C39 1.539(10) . ?
C35 C36 1.278(9) 2_775 ?
C35 C38 1.480(10) 2_775 ?
C35 C35 1.382(13) 2_775 ?
C35 C37 1.205(9) 2_775 ?
C35 C39 1.676(12) 2_775 ?
C37 C35 1.205(9) 2_775 ?
C39 C36 1.450(8) 2_775 ?
C39 C35 1.676(12) 2_775 ?
O11 N7 1.299(3) . ?
O10 N7 1.227(3) . ?
O9 N7 1.229(3) . ?
O7 N6 1.339(4) . ?
O6 N6 1.215(4) . ?
N6 O8 1.206(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
O2A Cd1 O1 97.24(6) . . ?
N1A Cd1 O2A 135.33(6) . . ?
N1A Cd1 O1A 65.83(6) . . ?
N1A Cd1 O1 83.62(6) . . ?
N1A Cd1 N1 140.77(6) . . ?
O1A Cd1 O2A 155.80(6) . . ?
O1A Cd1 O1 97.01(6) . . ?
N2 Cd1 O2A 75.43(6) . . ?
N2 Cd1 N1A 132.95(7) . . ?
N2 Cd1 O1A 80.63(6) . . ?
N2 Cd1 O1 134.48(6) . . ?
N2 Cd1 N2A 130.37(6) . . ?
N2 Cd1 N1 69.47(7) . . ?
N2A Cd1 O2A 65.86(6) . . ?
N2A Cd1 N1A 70.14(7) . . ?
N2A Cd1 O1A 135.78(6) . . ?
N2A Cd1 O1 81.81(6) . . ?
N2A Cd1 N1 124.28(7) . . ?
N1 Cd1 O2A 74.84(6) . . ?
N1 Cd1 O1A 93.63(6) . . ?
N1 Cd1 O1 65.31(6) . . ?
C24A O2A Cd1 117.08(15) . . ?
C12A N1A Cd1 116.63(15) . . ?
C1A N1A Cd1 123.05(15) . . ?
C1A N1A C12A 119.6(2) . . ?
C13A O1A Cd1 118.77(14) . . ?
C13 O1 Cd1 117.74(15) . . ?
C11 N2 Cd1 116.44(15) . . ?
C10 N2 Cd1 123.00(15) . . ?
C10 N2 C11 119.3(2) . . ?
C10A N2A Cd1 123.03(15) . . ?
C10A N2A C11A 119.58(19) . . ?
C11A N2A Cd1 117.14(15) . . ?
C14A N3A C22A 115.96(19) . . ?
C13A N3A C14A 123.7(2) . . ?
C13A N3A C22A 118.6(2) . . ?
C24A N4A C25A 123.9(2) . . ?
C24A N4A C33A 118.3(2) . . ?
C25A N4A C33A 116.3(2) . . ?
C1 N1 Cd1 123.08(15) . . ?
C1 N1 C12 119.2(2) . . ?
C12 N1 Cd1 114.83(15) . . ?
C13 N3 C22 118.24(19) . . ?
C13 N3 C14 123.59(19) . . ?
C14 N3 C22 115.40(18) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C9A C8A C7A 119.9(2) . . ?
C25 N4 C33 116.7(2) . . ?
C24 N4 C25 121.7(2) . . ?
C24 N4 C33 117.9(2) . . ?
C12A C4A C5A 119.7(2) . . ?
C3A C4A C12A 116.8(2) . . ?
C3A C4A C5A 123.5(2) . . ?
C7A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C5A C6A C7A 120.7(2) . . ?
N1A C12A C4A 122.8(2) . . ?
N1A C12A C11A 118.1(2) . . ?
C4A C12A C11A 119.1(2) . . ?
N3 C22 H22A 109.2 . . ?
N3 C22 H22B 109.2 . . ?
N3 C22 C23 112.0(2) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 C13 111.6(2) . . ?
C2 C1 C13 126.0(2) . . ?
O2A C24A N4A 120.6(2) . . ?
O2A C24A C10A 117.9(2) . . ?
N4A C24A C10A 121.4(2) . . ?
N2A C10A C24A 111.80(19) . . ?
N2A C10A C9A 121.3(2) . . ?
C9A C10A C24A 126.7(2) . . ?
N2 C11 C12 117.5(2) . . ?
N2 C11 C7 122.9(2) . . ?
C7 C11 C12 119.6(2) . . ?
C8A C7A C6A 123.1(2) . . ?
C8A C7A C11A 117.1(2) . . ?
C11A C7A C6A 119.7(2) . . ?
C8A C9A C10A 119.4(2) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C12 C4 C5 118.9(2) . . ?
C3 C4 C12 116.9(2) . . ?
C3 C4 C5 124.1(2) . . ?
C15A C14A N3A 119.7(2) . . ?
C15A C14A C19A 120.8(2) . . ?
C19A C14A N3A 119.5(2) . . ?
N2A C11A C12A 117.65(19) . . ?
N2A C11A C7A 122.7(2) . . ?
C7A C11A C12A 119.6(2) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0(2) . . ?
C2A C3A H3A 120.0 . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A C4A 121.0(2) . . ?
C6A C5A H5A 119.5 . . ?
C26A C25A N4A 120.4(2) . . ?
C30A C25A N4A 119.0(2) . . ?
C30A C25A C26A 120.5(2) . . ?
N1A C1A C2A 121.2(2) . . ?
N1A C1A C13A 111.7(2) . . ?
C2A C1A C13A 126.9(2) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A C25A 119.6(2) . . ?
C27A C26A H26A 120.2 . . ?
C30 C25 N4 119.1(2) . . ?
C30 C25 C26 120.4(2) . . ?
C26 C25 N4 120.4(2) . . ?
C3A C2A C1A 119.4(2) . . ?
C3A C2A H2A 120.3 . . ?
C1A C2A H2A 120.3 . . ?
N1 C12 C11 117.1(2) . . ?
N1 C12 C4 122.9(2) . . ?
C4 C12 C11 120.0(2) . . ?
C25A C30A H30A 120.3 . . ?
C25A C30A C29A 119.4(2) . . ?
C29A C30A H30A 120.3 . . ?
C14A C15A H15A 120.5 . . ?
C14A C15A C16A 119.0(2) . . ?
C16A C15A H15A 120.5 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
O1A C13A N3A 121.7(2) . . ?
O1A C13A C1A 118.2(2) . . ?
N3A C13A C1A 120.0(2) . . ?
O1 C13 N3 122.1(2) . . ?
O1 C13 C1 118.4(2) . . ?
N3 C13 C1 119.4(2) . . ?
C14A C19A H19A 120.3 . . ?
C18A C19A C14A 119.3(2) . . ?
C18A C19A H19A 120.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
N2 C10 C9 121.9(2) . . ?
N2 C10 C24 112.84(19) . . ?
C9 C10 C24 124.6(2) . . ?
O2 C24 N4 123.4(2) . . ?
O2 C24 C10 117.8(2) . . ?
N4 C24 C10 118.8(2) . . ?
N3A C22A H22C 109.3 . . ?
N3A C22A H22D 109.3 . . ?
N3A C22A C23A 111.7(2) . . ?
H22C C22A H22D 108.0 . . ?
C23A C22A H22C 109.3 . . ?
C23A C22A H22D 109.3 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.9(2) . . ?
C29 C30 H30 120.1 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(2) . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 C31 120.8(2) . . ?
C29 C28 C31 120.9(2) . . ?
C15 C14 N3 119.8(2) . . ?
C19 C14 N3 120.0(2) . . ?
C19 C14 C15 120.0(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
O5 N5 O4 118.4(3) . . ?
O5 N5 O3 125.0(3) . . ?
O3 N5 O4 116.6(3) . . ?
C11 C7 C6 118.9(2) . . ?
C11 C7 C8 116.6(2) . . ?
C8 C7 C6 124.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16A C17A C18A 118.0(2) . . ?
C16A C17A C20A 121.7(3) . . ?
C18A C17A C20A 120.3(3) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
N4A C33A H33A 109.3 . . ?
N4A C33A H33B 109.3 . . ?
N4A C33A C34A 111.7(2) . . ?
H33A C33A H33B 107.9 . . ?
C34A C33A H33A 109.3 . . ?
C34A C33A H33B 109.3 . . ?
C30A C29A H29A 119.6 . . ?
C30A C29A C28A 120.9(2) . . ?
C28A C29A H29A 119.6 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C14 C19 H19 120.2 . . ?
C14 C19 C18 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C15A C16A C17A 121.5(3) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 C20 120.6(3) . . ?
C18 C17 C20 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
N4 C33 C34 112.7(2) . . ?
N4 C33 H33C 109.0 . . ?
N4 C33 H33D 109.0 . . ?
C34 C33 H33C 109.0 . . ?
C34 C33 H33D 109.0 . . ?
H33C C33 H33D 107.8 . . ?
C19A C18A C17A 121.3(3) . . ?
C19A C18A H18A 119.3 . . ?
C17A C18A H18A 119.3 . . ?
C26A C27A H27A 119.6 . . ?
C26A C27A C28A 120.9(2) . . ?
C28A C27A H27A 119.6 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C29A C28A C31A 119.9(2) . . ?
C27A C28A C29A 118.7(2) . . ?
C27A C28A C31A 121.4(2) . . ?
C28A C31A H31A 109.1 . . ?
C28A C31A H31B 109.1 . . ?
H31A C31A H31B 107.9 . . ?
C32A C31A C28A 112.4(3) . . ?
C32A C31A H31A 109.1 . . ?
C32A C31A H31B 109.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C28 C31 H31C 109.4 . . ?
C28 C31 H31D 109.4 . . ?
H31C C31 H31D 108.0 . . ?
C32 C31 C28 111.4(2) . . ?
C32 C31 H31C 109.4 . . ?
C32 C31 H31D 109.4 . . ?
C17A C20A H20A 108.9 . . ?
C17A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A C17A 113.4(2) . . ?
C21A C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17 C20 H20C 109.0 . . ?
C17 C20 H20D 109.0 . . ?
C21 C20 C17 113.1(3) . . ?
C21 C20 H20C 109.0 . . ?
C21 C20 H20D 109.0 . . ?
H20C C20 H20D 107.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C35 C36 C35 59.1(5) 2_775 . ?
C35 C36 C37 50.8(4) 2_775 . ?
C35 C36 C37 109.4(5) . . ?
C35 C36 C39 128.0(5) 2_775 2_775 ?
C39 C36 C35 69.3(4) 2_775 . ?
C39 C36 C37 178.6(5) 2_775 . ?
C35 C38 C39 67.4(5) 2_775 . ?
C37 C38 C35 52.0(5) . 2_775 ?
C37 C38 C39 118.7(6) . . ?
C36 C35 C36 120.9(5) 2_775 . ?
C36 C35 C38 126.7(6) 2_775 2_775 ?
C36 C35 C35 68.3(7) 2_775 2_775 ?
C36 C35 C39 172.2(6) 2_775 2_775 ?
C36 C35 C39 54.0(4) . 2_775 ?
C38 C35 C36 112.0(7) 2_775 . ?
C38 C35 C39 58.0(5) 2_775 2_775 ?
C35 C35 C36 52.6(5) 2_775 . ?
C35 C35 C38 163.5(10) 2_775 2_775 ?
C35 C35 C39 106.3(8) 2_775 2_775 ?
C37 C35 C36 74.0(6) 2_775 2_775 ?
C37 C35 C36 162.8(8) 2_775 . ?
C37 C35 C38 52.7(5) 2_775 2_775 ?
C37 C35 C35 141.2(11) 2_775 2_775 ?
C37 C35 C39 110.2(7) 2_775 2_775 ?
C38 C37 C36 130.5(6) . . ?
C35 C37 C36 55.2(5) 2_775 . ?
C35 C37 C38 75.3(7) 2_775 . ?
C36 C39 C38 111.3(6) 2_775 . ?
C36 C39 C35 56.6(4) 2_775 2_775 ?
C38 C39 C35 54.6(4) . 2_775 ?
O10 N7 O11 119.2(2) . . ?
O10 N7 O9 123.1(3) . . ?
O9 N7 O11 117.6(2) . . ?
O6 N6 O7 116.9(3) . . ?
O8 N6 O7 115.6(4) . . ?
O8 N6 O6 127.5(4) . . ?

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
Cd1 O2A C24A N4A 158.26(17) . . . . ?
Cd1 O2A C24A C10A -24.7(3) . . . . ?
Cd1 N1A C12A C4A 172.06(16) . . . . ?
Cd1 N1A C12A C11A -6.3(2) . . . . ?
Cd1 N1A C1A C2A -167.35(16) . . . . ?
Cd1 N1A C1A C13A 7.8(2) . . . . ?
Cd1 O1A C13A N3A -165.86(17) . . . . ?
Cd1 O1A C13A C1A 18.1(3) . . . . ?
Cd1 O1 C13 N3 -164.98(17) . . . . ?
Cd1 O1 C13 C1 18.6(3) . . . . ?
Cd1 N2 C11 C12 13.7(3) . . . . ?
Cd1 N2 C11 C7 -164.74(18) . . . . ?
Cd1 N2 C10 C9 165.82(17) . . . . ?
Cd1 N2 C10 C24 -5.4(3) . . . . ?
Cd1 N2A C10A C24A -3.0(2) . . . . ?
Cd1 N2A C10A C9A 172.57(16) . . . . ?
Cd1 N2A C11A C12A 1.9(2) . . . . ?
Cd1 N2A C11A C7A -175.52(16) . . . . ?
Cd1 N1 C1 C2 -156.89(18) . . . . ?
Cd1 N1 C1 C13 16.7(3) . . . . ?
Cd1 N1 C12 C11 -18.8(2) . . . . ?
Cd1 N1 C12 C4 160.24(18) . . . . ?
O2A Cd1 N1A C12A -5.13(19) . . . . ?
O2A Cd1 N1A C1A 165.44(15) . . . . ?
O2A Cd1 O1A C13A -164.71(16) . . . . ?
O2A Cd1 O1 C13 -76.93(18) . . . . ?
O2A Cd1 N2 C11 62.22(16) . . . . ?
O2A Cd1 N2 C10 -104.95(18) . . . . ?
O2A Cd1 N2A C10A -5.83(16) . . . . ?
O2A Cd1 N2A C11A 168.49(17) . . . . ?
O2A Cd1 N1 C1 99.09(18) . . . . ?
O2A Cd1 N1 C12 -61.33(16) . . . . ?
O2A C24A C10A N2A 18.8(3) . . . . ?
O2A C24A C10A C9A -156.5(2) . . . . ?
N1A Cd1 O2A C24A 27.1(2) . . . . ?
N1A Cd1 O1A C13A -10.15(16) . . . . ?
N1A Cd1 O1 C13 148.07(18) . . . . ?
N1A Cd1 N2 C11 -158.15(14) . . . . ?
N1A Cd1 N2 C10 34.7(2) . . . . ?
N1A Cd1 N2A C10A -177.92(18) . . . . ?
N1A Cd1 N2A C11A -3.60(15) . . . . ?
N1A Cd1 N1 C1 -47.3(2) . . . . ?
N1A Cd1 N1 C12 152.26(15) . . . . ?
N1A C12A C11A N2A 3.0(3) . . . . ?
N1A C12A C11A C7A -179.55(19) . . . . ?
N1A C1A C2A C3A -3.8(3) . . . . ?
N1A C1A C13A O1A -17.1(3) . . . . ?
N1A C1A C13A N3A 166.8(2) . . . . ?
O1A Cd1 O2A C24A 173.24(16) . . . . ?
O1A Cd1 N1A C12A -170.62(17) . . . . ?
O1A Cd1 N1A C1A -0.06(16) . . . . ?
O1A Cd1 O1 C13 83.46(18) . . . . ?
O1A Cd1 N2 C11 -114.25(16) . . . . ?
O1A Cd1 N2 C10 78.58(18) . . . . ?
O1A Cd1 N2A C10A -172.40(15) . . . . ?
O1A Cd1 N2A C11A 1.92(19) . . . . ?
O1A Cd1 N1 C1 -102.52(18) . . . . ?
O1A Cd1 N1 C12 97.06(16) . . . . ?
O1 Cd1 O2A C24A -61.12(18) . . . . ?
O1 Cd1 N1A C12A 88.73(16) . . . . ?
O1 Cd1 N1A C1A -100.71(17) . . . . ?
O1 Cd1 O1A C13A 69.61(17) . . . . ?
O1 Cd1 N2 C11 -23.6(2) . . . . ?
O1 Cd1 N2 C10 169.23(16) . . . . ?
O1 Cd1 N2A C10A 95.94(17) . . . . ?
O1 Cd1 N2A C11A -89.73(15) . . . . ?
O1 Cd1 N1 C1 -6.47(17) . . . . ?
O1 Cd1 N1 C12 -166.89(18) . . . . ?
N2 Cd1 O2A C24A 164.71(18) . . . . ?
N2 Cd1 N1A C12A -122.05(15) . . . . ?
N2 Cd1 N1A C1A 48.5(2) . . . . ?
N2 Cd1 O1A C13A -156.35(18) . . . . ?
N2 Cd1 O1 C13 -0.3(2) . . . . ?
N2 Cd1 N2A C10A -47.8(2) . . . . ?
N2 Cd1 N2A C11A 126.48(15) . . . . ?
N2 Cd1 N1 C1 178.91(19) . . . . ?
N2 Cd1 N1 C12 18.49(15) . . . . ?
N2 C11 C12 N1 3.7(3) . . . . ?
N2 C11 C12 C4 -175.3(2) . . . . ?
N2 C11 C7 C6 176.7(2) . . . . ?
N2 C11 C7 C8 -2.5(3) . . . . ?
N2 C10 C24 O2 36.5(3) . . . . ?
N2 C10 C24 N4 -146.2(2) . . . . ?
N2A Cd1 O2A C24A 16.51(16) . . . . ?
N2A Cd1 N1A C12A 5.16(15) . . . . ?
N2A Cd1 N1A C1A 175.72(18) . . . . ?
N2A Cd1 O1A C13A -15.8(2) . . . . ?
N2A Cd1 O1 C13 -141.15(19) . . . . ?
N2A Cd1 N2 C11 101.35(17) . . . . ?
N2A Cd1 N2 C10 -65.8(2) . . . . ?
N2A Cd1 N1 C1 53.3(2) . . . . ?
N2A Cd1 N1 C12 -107.09(16) . . . . ?
N2A C10A C9A C8A 2.2(3) . . . . ?
N3A C14A C15A C16A -176.7(2) . . . . ?
N3A C14A C19A C18A 177.7(2) . . . . ?
N4A C24A C10A N2A -164.2(2) . . . . ?
N4A C24A C10A C9A 20.5(4) . . . . ?
N4A C25A C26A C27A -177.2(2) . . . . ?
N4A C25A C30A C29A 178.5(2) . . . . ?
N1 Cd1 O2A C24A -123.04(18) . . . . ?
N1 Cd1 N1A C12A 125.46(15) . . . . ?
N1 Cd1 N1A C1A -64.0(2) . . . . ?
N1 Cd1 O1A C13A 135.16(17) . . . . ?
N1 Cd1 O1 C13 -7.33(17) . . . . ?
N1 Cd1 N2 C11 -16.76(15) . . . . ?
N1 Cd1 N2 C10 176.08(19) . . . . ?
N1 Cd1 N2A C10A 43.45(19) . . . . ?
N1 Cd1 N2A C11A -142.23(14) . . . . ?
N1 C1 C2 C3 -1.8(4) . . . . ?
N1 C1 C13 O1 -23.1(3) . . . . ?
N1 C1 C13 N3 160.4(2) . . . . ?
N3 C14 C15 C16 177.7(2) . . . . ?
N3 C14 C19 C18 -178.1(2) . . . . ?
C8A C7A C11A N2A 2.9(3) . . . . ?
C8A C7A C11A C12A -174.4(2) . . . . ?
N4 C25 C30 C29 175.4(2) . . . . ?
N4 C25 C26 C27 -175.7(2) . . . . ?
C4A C12A C11A N2A -175.39(19) . . . . ?
C4A C12A C11A C7A 2.1(3) . . . . ?
C4A C3A C2A C1A 0.6(3) . . . . ?
C6A C7A C11A N2A 179.7(2) . . . . ?
C6A C7A C11A C12A 2.4(3) . . . . ?
C12A N1A C1A C2A 2.9(3) . . . . ?
C12A N1A C1A C13A 178.12(18) . . . . ?
C12A C4A C3A C2A 3.2(3) . . . . ?
C12A C4A C5A C6A 2.9(3) . . . . ?
C22 N3 C13 O1 -4.0(4) . . . . ?
C22 N3 C13 C1 172.4(2) . . . . ?
C22 N3 C14 C15 -68.9(3) . . . . ?
C22 N3 C14 C19 107.1(3) . . . . ?
C1 N1 C12 C11 179.9(2) . . . . ?
C1 N1 C12 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C24A N4A C25A C26A 52.2(3) . . . . ?
C24A N4A C25A C30A -127.5(3) . . . . ?
C24A N4A C33A C34A -86.7(3) . . . . ?
C24A C10A C9A C8A 177.1(2) . . . . ?
C10A N2A C11A C12A 176.38(19) . . . . ?
C10A N2A C11A C7A -1.0(3) . . . . ?
C11 N2 C10 C9 -1.0(3) . . . . ?
C11 N2 C10 C24 -172.18(19) . . . . ?
C7A C8A C9A C10A -0.1(3) . . . . ?
C7A C6A C5A C4A 1.7(4) . . . . ?
C9A C8A C7A C6A -179.0(2) . . . . ?
C9A C8A C7A C11A -2.3(3) . . . . ?
C14A N3A C13A O1A 162.5(2) . . . . ?
C14A N3A C13A C1A -21.5(3) . . . . ?
C14A N3A C22A C23A -75.6(3) . . . . ?
C14A C15A C16A C17A -2.4(4) . . . . ?
C14A C19A C18A C17A 0.2(4) . . . . ?
C11A N2A C10A C24A -177.24(19) . . . . ?
C11A N2A C10A C9A -1.6(3) . . . . ?
C3A C4A C12A N1A -4.2(3) . . . . ?
C3A C4A C12A C11A 174.1(2) . . . . ?
C3A C4A C5A C6A -175.9(2) . . . . ?
C5A C4A C12A N1A 177.0(2) . . . . ?
C5A C4A C12A C11A -4.7(3) . . . . ?
C5A C4A C3A C2A -178.1(2) . . . . ?
C5A C6A C7A C8A 172.3(2) . . . . ?
C5A C6A C7A C11A -4.4(3) . . . . ?
C25A N4A C24A O2A -165.7(2) . . . . ?
C25A N4A C24A C10A 17.4(3) . . . . ?
C25A N4A C33A C34A 80.3(3) . . . . ?
C25A C26A C27A C28A -2.2(4) . . . . ?
C25A C30A C29A C28A -0.4(4) . . . . ?
C1A N1A C12A C4A 1.2(3) . . . . ?
C1A N1A C12A C11A -177.16(19) . . . . ?
C26A C25A C30A C29A -1.3(4) . . . . ?
C26A C27A C28A C29A 0.5(4) . . . . ?
C26A C27A C28A C31A -178.2(3) . . . . ?
C25 N4 C24 O2 -152.1(2) . . . . ?
C25 N4 C24 C10 30.8(3) . . . . ?
C25 N4 C33 C34 83.1(3) . . . . ?
C25 C30 C29 C28 0.0(4) . . . . ?
C2A C1A C13A O1A 157.7(2) . . . . ?
C2A C1A C13A N3A -18.3(3) . . . . ?
C12 N1 C1 C2 2.7(3) . . . . ?
C12 N1 C1 C13 176.27(19) . . . . ?
C12 C11 C7 C6 -1.7(3) . . . . ?
C12 C11 C7 C8 179.1(2) . . . . ?
C12 C4 C5 C6 -0.5(4) . . . . ?
C12 C4 C3 C2 2.4(4) . . . . ?
C30A C25A C26A C27A 2.6(4) . . . . ?
C30A C29A C28A C27A 0.8(4) . . . . ?
C30A C29A C28A C31A 179.5(3) . . . . ?
C15A C14A C19A C18A -2.9(4) . . . . ?
C9 C10 C24 O2 -134.4(2) . . . . ?
C9 C10 C24 N4 42.8(3) . . . . ?
C9 C8 C7 C11 0.2(4) . . . . ?
C9 C8 C7 C6 -179.0(2) . . . . ?
C2 C1 C13 O1 150.1(2) . . . . ?
C2 C1 C13 N3 -26.4(4) . . . . ?
C13A N3A C14A C15A 118.9(3) . . . . ?
C13A N3A C14A C19A -61.7(3) . . . . ?
C13A N3A C22A C23A 90.1(3) . . . . ?
C13A C1A C2A C3A -178.2(2) . . . . ?
C13 N3 C22 C23 94.9(3) . . . . ?
C13 N3 C14 C15 130.3(3) . . . . ?
C13 N3 C14 C19 -53.7(3) . . . . ?
C13 C1 C2 C3 -174.4(2) . . . . ?
C19A C14A C15A C16A 4.0(4) . . . . ?
C5 C4 C12 N1 178.9(2) . . . . ?
C5 C4 C12 C11 -2.1(3) . . . . ?
C5 C4 C3 C2 -178.1(2) . . . . ?
C5 C6 C7 C11 -0.9(4) . . . . ?
C5 C6 C7 C8 178.3(3) . . . . ?
C3 C4 C12 N1 -1.6(3) . . . . ?
C3 C4 C12 C11 177.5(2) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C10 N2 C11 C12 -178.6(2) . . . . ?
C10 N2 C11 C7 2.9(3) . . . . ?
C10 C9 C8 C7 1.5(4) . . . . ?
C24 N4 C25 C30 60.2(3) . . . . ?
C24 N4 C25 C26 -124.4(3) . . . . ?
C24 N4 C33 C34 -75.7(3) . . . . ?
C22A N3A C14A C15A -76.2(3) . . . . ?
C22A N3A C14A C19A 103.1(3) . . . . ?
C22A N3A C13A O1A -2.0(3) . . . . ?
C22A N3A C13A C1A 174.0(2) . . . . ?
C8 C9 C10 N2 -1.2(4) . . . . ?
C8 C9 C10 C24 168.9(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C27 C28 C31 C32 87.0(3) . . . . ?
C28 C27 C26 C25 0.8(4) . . . . ?
C14 N3 C22 C23 -67.0(3) . . . . ?
C14 N3 C13 O1 156.3(2) . . . . ?
C14 N3 C13 C1 -27.4(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C19 C18 C17 0.7(4) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C26 C27 C28 C31 -178.9(3) . . . . ?
C7 C11 C12 N1 -177.8(2) . . . . ?
C7 C11 C12 C4 3.1(3) . . . . ?
C7 C6 C5 C4 2.0(4) . . . . ?
C29 C28 C31 C32 -90.9(3) . . . . ?
C15 C14 C19 C18 -2.1(4) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C15 C16 C17 C20 179.5(3) . . . . ?
C33A N4A C24A O2A 0.2(3) . . . . ?
C33A N4A C24A C10A -176.7(2) . . . . ?
C33A N4A C25A C26A -114.0(3) . . . . ?
C33A N4A C25A C30A 66.3(3) . . . . ?
C29A C28A C31A C32A -78.8(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C20 C21 102.0(4) . . . . ?
C19 C14 C15 C16 1.7(4) . . . . ?
C16A C17A C18A C19A 1.4(4) . . . . ?
C16A C17A C20A C21A -125.2(3) . . . . ?
C18 C17 C20 C21 -77.0(4) . . . . ?
C33 N4 C25 C30 -97.7(3) . . . . ?
C33 N4 C25 C26 77.8(3) . . . . ?
C33 N4 C24 O2 5.5(3) . . . . ?
C33 N4 C24 C10 -171.6(2) . . . . ?
C18A C17A C16A C15A -0.3(4) . . . . ?
C18A C17A C20A C21A 55.5(4) . . . . ?
C27A C28A C31A C32A 99.9(4) . . . . ?
C31 C28 C29 C30 178.5(3) . . . . ?
C20A C17A C16A C15A -179.6(2) . . . . ?
C20A C17A C18A C19A -179.3(2) . . . . ?
C20 C17 C18 C19 -179.9(3) . . . . ?
C35 C36 C35 C36 0.001(3) 2_775 . . 2_775 ?
C35 C36 C35 C38 -173.1(8) 2_775 . . 2_775 ?
C35 C36 C35 C37 -148(2) 2_775 . . 2_775 ?
C35 C36 C35 C39 -172.9(6) 2_775 . . 2_775 ?
C35 C36 C37 C38 1.9(6) 2_775 . . . ?
C35 C36 C37 C38 10.4(8) . . . . ?
C35 C36 C37 C35 8.5(6) . . . 2_775 ?
C35 C38 C37 C36 -1.6(5) 2_775 . . . ?
C35 C38 C39 C36 0.2(4) 2_775 . . 2_775 ?
C37 C36 C35 C36 -7.7(5) . . . 2_775 ?
C37 C36 C35 C38 179.2(4) . . . 2_775 ?
C37 C36 C35 C35 -7.7(6) . . . 2_775 ?
C37 C36 C35 C37 -155.6(19) . . . 2_775 ?
C37 C36 C35 C39 179.4(4) . . . 2_775 ?
C37 C38 C39 C36 8.5(7) . . . 2_775 ?
C37 C38 C39 C35 8.3(5) . . . 2_775 ?
C39 C36 C35 C36 172.9(6) 2_775 . . 2_775 ?
C39 C36 C35 C38 -0.2(4) 2_775 . . 2_775 ?
C39 C36 C35 C35 172.9(6) 2_775 . . 2_775 ?
C39 C36 C35 C37 25(2) 2_775 . . 2_775 ?
C39 C36 C37 C38 35(18) 2_775 . . . ?
C39 C36 C37 C35 34(18) 2_775 . . 2_775 ?
C39 C38 C37 C36 -11.4(10) . . . . ?
C39 C38 C37 C35 -9.8(6) . . . 2_775 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 404 133 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_PLAT430_dvdcd1              
;
PROBLEM: Short Inter D...A Contact O7 .. O11 .. 2.45 Ang.
RESPONSE:  The two ions NO3- compensate complex chage 
and two NO3-groups (one of its was disordered and 
squeezeid) are HNO3. The interchange of proton take place 
between ions NO3- and HNO3 in the crystal structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ndorg
_database_code_depnum_ccdc_archive 'CCDC 1428488'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_date             2015-05-06
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H34 N7 Nd O11, C H2 Cl2'
_chemical_formula_sum            'C35 H36 Cl2 N7 Nd O11'
_chemical_formula_weight         945.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'nd1 N6 o8 C30 H30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.0469(16)
_cell_length_b                   12.1752(5)
_cell_length_c                   19.0227(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.881(6)
_cell_angle_gamma                90.00
_cell_volume                     3919.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.2120
_cell_measurement_theta_min      3.0180
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.2505
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18645
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00  -16.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4917  -57.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   20.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4917  -99.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00   49.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4917    0.0000 -120.0000 129

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00  -46.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4917  178.0000  -30.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0407843000
_diffrn_orient_matrix_UB_12      0.0116357000
_diffrn_orient_matrix_UB_13      -0.0088079000
_diffrn_orient_matrix_UB_21      -0.0091793000
_diffrn_orient_matrix_UB_22      -0.0558422000
_diffrn_orient_matrix_UB_23      0.0057600000
_diffrn_orient_matrix_UB_31      -0.0032505000
_diffrn_orient_matrix_UB_32      0.0117803000
_diffrn_orient_matrix_UB_33      0.0360442000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4453
_reflns_number_total             8927
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0040P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.38630(3) 0.54379(4) 0.76407(2) 0.01895(14) Uani 1 1 d . . .
Cl1 Cl 0.06823(19) 0.7735(3) 0.32171(14) 0.0518(9) Uani 1 1 d . . .
Cl2 Cl 0.1745(2) 0.8495(3) 0.44442(13) 0.0531(9) Uani 1 1 d . . .
O10 O 0.3625(4) 0.2778(5) 0.6222(3) 0.0278(18) Uani 1 1 d . . .
O9 O 0.3098(4) 0.3910(5) 0.6939(3) 0.0208(16) Uani 1 1 d . . .
O3 O 0.4059(4) 0.7481(5) 0.7481(3) 0.01895(14) Uani 1 1 d . . .
O5 O 0.3523(4) 0.7007(5) 0.8411(3) 0.0265(18) Uani 1 1 d . . .
O1 O 0.2605(4) 0.6163(5) 0.6983(3) 0.01895(14) Uani 1 1 d . . .
O7 O 0.2629(4) 0.3582(6) 0.9022(3) 0.036(2) Uani 1 1 d . . .
O8 O 0.2651(4) 0.4882(5) 0.8237(3) 0.0263(18) Uani 1 1 d . . .
N4 N 0.6325(4) 0.5370(6) 0.8879(3) 0.0172(18) Uani 1 1 d . . .
O11 O 0.4379(4) 0.3732(5) 0.7013(3) 0.01895(14) Uani 1 1 d . . .
N3 N 0.1729(5) 0.5615(6) 0.6067(3) 0.022(2) Uani 1 1 d . . .
O6 O 0.3735(4) 0.4036(6) 0.8619(3) 0.0321(19) Uani 1 1 d . . .
N1 N 0.3842(5) 0.5857(6) 0.6299(3) 0.01895(14) Uani 1 1 d . . .
O4 O 0.3610(4) 0.8735(5) 0.8142(3) 0.01895(14) Uani 1 1 d . . .
N2 N 0.5229(5) 0.5790(6) 0.7161(3) 0.01895(14) Uani 1 1 d . . .
N5 N 0.3720(5) 0.7775(7) 0.8003(4) 0.025(2) Uani 1 1 d . . .
N6 N 0.2990(6) 0.4148(7) 0.8647(4) 0.030(2) Uani 1 1 d . . .
N7 N 0.3704(5) 0.3455(6) 0.6709(4) 0.024(2) Uani 1 1 d . . .
C5 C 0.5238(6) 0.6533(8) 0.5025(4) 0.026(3) Uani 1 1 d . . .
H5 H 0.5245 0.6672 0.4545 0.031 Uiso 1 1 calc R . .
C10 C 0.5891(6) 0.5838(7) 0.7617(4) 0.01895(14) Uani 1 1 d . . .
C30 C 0.7318(6) 0.4128(8) 0.8489(4) 0.020(2) Uani 1 1 d . . .
H30 H 0.6917 0.3653 0.8306 0.024 Uiso 1 1 calc R . .
C12 C 0.4511(6) 0.6040(7) 0.6006(4) 0.01895(14) Uani 1 1 d . . .
C11 C 0.5253(6) 0.6050(7) 0.6460(4) 0.01895(14) Uani 1 1 d . . .
C33 C 0.6099(6) 0.5292(8) 0.9614(4) 0.027(3) Uani 1 1 d . . .
H33A H 0.5645 0.5758 0.9655 0.033 Uiso 1 1 calc R . .
H33B H 0.6533 0.5549 0.9950 0.033 Uiso 1 1 calc R . .
C6 C 0.5923(6) 0.6563(7) 0.5453(4) 0.01895(14) Uani 1 1 d . . .
H6 H 0.6385 0.6750 0.5267 0.023 Uiso 1 1 calc R . .
C28 C 0.8714(6) 0.4548(10) 0.8736(4) 0.025(2) Uani 1 1 d . . .
C14 C 0.1564(6) 0.5043(8) 0.5401(4) 0.022(2) Uani 1 1 d . . .
C15 C 0.1078(6) 0.5538(9) 0.4846(4) 0.028(3) Uani 1 1 d . . .
H15 H 0.0857 0.6223 0.4911 0.034 Uiso 1 1 calc R . .
C25 C 0.7135(6) 0.5106(8) 0.8807(4) 0.020(2) Uani 1 1 d . . .
C35 C 0.1667(7) 0.7963(10) 0.3580(5) 0.052(4) Uani 1 1 d . . .
H35A H 0.1955 0.7276 0.3585 0.062 Uiso 1 1 calc R . .
H35B H 0.1910 0.8473 0.3279 0.062 Uiso 1 1 calc R . .
C16 C 0.0927(6) 0.5010(9) 0.4201(5) 0.033(3) Uani 1 1 d . . .
H16 H 0.0621 0.5354 0.3827 0.039 Uiso 1 1 calc R . .
C19 C 0.1868(6) 0.4010(8) 0.5318(4) 0.021(2) Uani 1 1 d . . .
H19 H 0.2188 0.3677 0.5688 0.025 Uiso 1 1 calc R . .
C1 C 0.3135(6) 0.5941(7) 0.5896(4) 0.01895(14) Uani 1 1 d . . .
C7 C 0.5956(6) 0.6314(7) 0.6192(4) 0.01895(14) Uani 1 1 d . . .
C2 C 0.3078(6) 0.6183(7) 0.5171(4) 0.027(3) Uani 1 1 d . . .
H2 H 0.2588 0.6242 0.4901 0.032 Uiso 1 1 calc R . .
C20 C 0.1066(6) 0.3300(8) 0.3393(5) 0.035(3) Uani 1 1 d . . .
H20A H 0.1422 0.2677 0.3404 0.042 Uiso 1 1 calc R . .
H20B H 0.0528 0.3023 0.3340 0.042 Uiso 1 1 calc R . .
C18 C 0.1689(6) 0.3465(8) 0.4670(4) 0.028(3) Uani 1 1 d . . .
H18 H 0.1882 0.2760 0.4615 0.033 Uiso 1 1 calc R . .
C13 C 0.2454(6) 0.5889(7) 0.6350(4) 0.01895(14) Uani 1 1 d . . .
C4 C 0.4501(6) 0.6297(7) 0.5275(4) 0.019(2) Uani 1 1 d . . .
C22 C 0.1083(5) 0.5637(8) 0.6531(4) 0.026(3) Uani 1 1 d . . .
H22A H 0.0583 0.5786 0.6246 0.031 Uiso 1 1 calc R . .
H22B H 0.1181 0.6224 0.6876 0.031 Uiso 1 1 calc R . .
C29 C 0.8100(6) 0.3862(8) 0.8448(4) 0.027(3) Uani 1 1 d . . .
H29 H 0.8219 0.3215 0.8224 0.033 Uiso 1 1 calc R . .
C17 C 0.1230(6) 0.3966(9) 0.4109(4) 0.031(3) Uani 1 1 d . . .
C24 C 0.5726(6) 0.5559(8) 0.8370(4) 0.01895(14) Uani 1 1 d . . .
C26 C 0.7723(6) 0.5799(8) 0.9090(4) 0.023(2) Uani 1 1 d . . .
H26 H 0.7595 0.6448 0.9307 0.027 Uiso 1 1 calc R . .
C3 C 0.3759(6) 0.6331(8) 0.4874(4) 0.026(3) Uani 1 1 d . . .
H3 H 0.3729 0.6457 0.4389 0.031 Uiso 1 1 calc R . .
C9 C 0.6621(6) 0.6155(7) 0.7382(4) 0.01895(14) Uani 1 1 d . . .
H9 H 0.7079 0.6199 0.7699 0.023 Uiso 1 1 calc R . .
C32 C 0.9914(7) 0.3608(9) 0.9370(4) 0.049(4) Uani 1 1 d . . .
H32A H 0.9696 0.2879 0.9350 0.074 Uiso 1 1 calc R . .
H32B H 0.9785 0.3972 0.9789 0.074 Uiso 1 1 calc R . .
H32C H 1.0477 0.3567 0.9381 0.074 Uiso 1 1 calc R . .
C27 C 0.8508(6) 0.5534(8) 0.9053(4) 0.028(3) Uani 1 1 d . . .
H27 H 0.8904 0.6015 0.9239 0.034 Uiso 1 1 calc R . .
C8 C 0.6637(6) 0.6393(8) 0.6682(4) 0.026(3) Uani 1 1 d . . .
H8 H 0.7110 0.6613 0.6527 0.031 Uiso 1 1 calc R . .
C34 C 0.5900(7) 0.4112(8) 0.9786(4) 0.039(3) Uani 1 1 d . . .
H34A H 0.5479 0.3853 0.9446 0.059 Uiso 1 1 calc R . .
H34B H 0.5739 0.4079 1.0252 0.059 Uiso 1 1 calc R . .
H34C H 0.6358 0.3658 0.9768 0.059 Uiso 1 1 calc R . .
C21 C 0.1181(7) 0.4013(10) 0.2791(5) 0.065(5) Uani 1 1 d . . .
H21A H 0.1211 0.3571 0.2378 0.098 Uiso 1 1 calc R . .
H21B H 0.1663 0.4421 0.2897 0.098 Uiso 1 1 calc R . .
H21C H 0.0745 0.4514 0.2706 0.098 Uiso 1 1 calc R . .
C23 C 0.1031(6) 0.4537(9) 0.6917(4) 0.038(3) Uani 1 1 d . . .
H23A H 0.0966 0.3952 0.6577 0.057 Uiso 1 1 calc R . .
H23B H 0.0587 0.4549 0.7184 0.057 Uiso 1 1 calc R . .
H23C H 0.1507 0.4422 0.7232 0.057 Uiso 1 1 calc R . .
C31 C 0.9568(6) 0.4250(9) 0.8720(5) 0.038(3) Uani 1 1 d . . .
H31A H 0.9873 0.4917 0.8687 0.046 Uiso 1 1 calc R . .
H31B H 0.9616 0.3814 0.8301 0.046 Uiso 1 1 calc R . .
O2 O 0.5024(4) 0.5576(5) 0.8474(3) 0.0240(17) Uani 1 1 d . . .


_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 O9 2.555(6) . ?
Nd1 O3 2.533(6) . ?
Nd1 O5 2.517(6) . ?
Nd1 O1 2.510(6) . ?
Nd1 O8 2.565(6) . ?
Nd1 O11 2.600(6) . ?
Nd1 O6 2.553(6) . ?
Nd1 N1 2.599(6) . ?
Nd1 N2 2.636(7) . ?
Nd1 N5 2.945(8) . ?
Nd1 N7 2.987(8) . ?
Nd1 O2 2.389(6) . ?
Cl1 C35 1.758(11) . ?
Cl2 C35 1.758(9) . ?
O10 N7 1.236(9) . ?
O9 N7 1.294(9) . ?
O3 N5 1.259(8) . ?
O5 N5 1.286(9) . ?
O1 C13 1.247(8) . ?
O7 N6 1.212(9) . ?
O8 N6 1.278(9) . ?
N4 C33 1.496(9) . ?
N4 C25 1.441(11) . ?
N4 C24 1.340(10) . ?
O11 N7 1.270(9) . ?
N3 C14 1.445(10) . ?
N3 C13 1.329(11) . ?
N3 C22 1.492(10) . ?
O6 N6 1.284(11) . ?
N1 C12 1.346(11) . ?
N1 C1 1.352(11) . ?
O4 N5 1.218(9) . ?
N2 C10 1.340(11) . ?
N2 C11 1.376(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.342(12) . ?
C5 C4 1.424(13) . ?
C10 C24 1.530(10) . ?
C10 C9 1.425(12) . ?
C30 H30 0.9300 . ?
C30 C25 1.388(11) . ?
C30 C29 1.383(13) . ?
C12 C11 1.443(12) . ?
C12 C4 1.424(10) . ?
C11 C7 1.394(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.521(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.432(10) . ?
C28 C29 1.400(13) . ?
C28 C27 1.406(13) . ?
C28 C31 1.504(13) . ?
C14 C15 1.398(12) . ?
C14 C19 1.376(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(11) . ?
C25 C26 1.370(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.391(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.401(11) . ?
C1 C2 1.401(10) . ?
C1 C13 1.530(11) . ?
C7 C8 1.402(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C17 1.580(12) . ?
C20 C21 1.469(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(12) . ?
C4 C3 1.397(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.536(12) . ?
C29 H29 0.9300 . ?
C24 O2 1.236(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(12) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.365(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.520(12) . ?
C27 H27 0.9300 . ?
C8 H8 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
O9 Nd1 O8 69.56(19) . . ?
O9 Nd1 O11 50.08(19) . . ?
O9 Nd1 N1 71.6(2) . . ?
O9 Nd1 N2 110.8(2) . . ?
O9 Nd1 N5 140.8(2) . . ?
O9 Nd1 N7 25.5(2) . . ?
O3 Nd1 O9 135.97(18) . . ?
O3 Nd1 O8 115.9(2) . . ?
O3 Nd1 O11 132.28(18) . . ?
O3 Nd1 O6 140.15(19) . . ?
O3 Nd1 N1 71.1(2) . . ?
O3 Nd1 N2 70.4(2) . . ?
O3 Nd1 N5 25.16(17) . . ?
O3 Nd1 N7 136.59(18) . . ?
O5 Nd1 O9 135.9(2) . . ?
O5 Nd1 O3 50.76(18) . . ?
O5 Nd1 O8 71.8(2) . . ?
O5 Nd1 O11 170.90(19) . . ?
O5 Nd1 O6 92.1(2) . . ?
O5 Nd1 N1 116.5(2) . . ?
O5 Nd1 N2 110.7(2) . . ?
O5 Nd1 N5 25.73(17) . . ?
O5 Nd1 N7 161.4(2) . . ?
O1 Nd1 O9 69.1(2) . . ?
O1 Nd1 O3 73.26(19) . . ?
O1 Nd1 O5 77.32(19) . . ?
O1 Nd1 O8 68.12(19) . . ?
O1 Nd1 O11 111.59(19) . . ?
O1 Nd1 O6 117.1(2) . . ?
O1 Nd1 N1 62.0(2) . . ?
O1 Nd1 N2 120.52(19) . . ?
O1 Nd1 N5 71.8(2) . . ?
O1 Nd1 N7 88.7(2) . . ?
O8 Nd1 O11 109.1(2) . . ?
O8 Nd1 N1 124.7(2) . . ?
O8 Nd1 N2 171.2(2) . . ?
O8 Nd1 N5 93.3(2) . . ?
O8 Nd1 N7 91.6(2) . . ?
O11 Nd1 N2 67.0(2) . . ?
O11 Nd1 N5 157.1(2) . . ?
O11 Nd1 N7 25.1(2) . . ?
O6 Nd1 O9 79.1(2) . . ?
O6 Nd1 O8 50.0(2) . . ?
O6 Nd1 O11 82.16(19) . . ?
O6 Nd1 N1 148.7(2) . . ?
O6 Nd1 N2 121.2(2) . . ?
O6 Nd1 N5 117.3(2) . . ?
O6 Nd1 N7 83.2(2) . . ?
N1 Nd1 O11 70.9(2) . . ?
N1 Nd1 N2 62.4(2) . . ?
N1 Nd1 N5 92.8(2) . . ?
N1 Nd1 N7 65.6(2) . . ?
N2 Nd1 N5 91.4(2) . . ?
N2 Nd1 N7 87.0(2) . . ?
N5 Nd1 N7 156.3(2) . . ?
O2 Nd1 O9 136.8(2) . . ?
O2 Nd1 O3 84.3(2) . . ?
O2 Nd1 O5 77.9(2) . . ?
O2 Nd1 O1 153.7(2) . . ?
O2 Nd1 O8 111.87(18) . . ?
O2 Nd1 O11 93.5(2) . . ?
O2 Nd1 O6 72.5(2) . . ?
O2 Nd1 N1 123.4(2) . . ?
O2 Nd1 N2 61.45(19) . . ?
O2 Nd1 N5 82.1(2) . . ?
O2 Nd1 N7 117.3(2) . . ?
N7 O9 Nd1 96.3(5) . . ?
N5 O3 Nd1 96.1(5) . . ?
N5 O5 Nd1 96.1(5) . . ?
C13 O1 Nd1 116.9(6) . . ?
N6 O8 Nd1 97.1(6) . . ?
C25 N4 C33 115.6(7) . . ?
C24 N4 C33 115.3(7) . . ?
C24 N4 C25 128.6(7) . . ?
N7 O11 Nd1 94.8(5) . . ?
C14 N3 C22 116.6(8) . . ?
C13 N3 C14 123.3(8) . . ?
C13 N3 C22 118.2(7) . . ?
N6 O6 Nd1 97.5(5) . . ?
C12 N1 Nd1 121.7(6) . . ?
C12 N1 C1 119.6(7) . . ?
C1 N1 Nd1 118.6(6) . . ?
C10 N2 Nd1 119.5(5) . . ?
C10 N2 C11 119.8(8) . . ?
C11 N2 Nd1 120.2(6) . . ?
O3 N5 Nd1 58.8(4) . . ?
O3 N5 O5 116.5(8) . . ?
O5 N5 Nd1 58.2(4) . . ?
O4 N5 Nd1 175.8(7) . . ?
O4 N5 O3 122.8(8) . . ?
O4 N5 O5 120.6(7) . . ?
O7 N6 Nd1 176.2(6) . . ?
O7 N6 O8 122.1(10) . . ?
O7 N6 O6 122.6(9) . . ?
O8 N6 Nd1 57.9(5) . . ?
O8 N6 O6 115.3(8) . . ?
O6 N6 Nd1 57.4(4) . . ?
O10 N7 Nd1 168.0(6) . . ?
O10 N7 O9 121.3(8) . . ?
O10 N7 O11 122.0(8) . . ?
O9 N7 Nd1 58.2(4) . . ?
O11 N7 Nd1 60.2(4) . . ?
O11 N7 O9 116.7(7) . . ?
C6 C5 H5 118.6 . . ?
C6 C5 C4 122.8(8) . . ?
C4 C5 H5 118.6 . . ?
N2 C10 C24 111.2(8) . . ?
N2 C10 C9 120.5(8) . . ?
C9 C10 C24 128.3(8) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C25 119.6(9) . . ?
N1 C12 C11 118.7(7) . . ?
N1 C12 C4 121.9(9) . . ?
C4 C12 C11 119.3(8) . . ?
N2 C11 C12 116.8(8) . . ?
N2 C11 C7 122.2(8) . . ?
C7 C11 C12 120.9(8) . . ?
N4 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
N4 C33 C34 110.5(7) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(9) . . ?
C7 C6 H6 119.4 . . ?
C29 C28 C27 117.6(9) . . ?
C29 C28 C31 121.9(10) . . ?
C27 C28 C31 120.5(10) . . ?
C15 C14 N3 119.3(9) . . ?
C19 C14 N3 120.4(8) . . ?
C19 C14 C15 120.3(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(10) . . ?
C16 C15 H15 120.0 . . ?
C30 C25 N4 120.1(9) . . ?
C26 C25 N4 119.3(8) . . ?
C26 C25 C30 120.5(10) . . ?
Cl1 C35 H35A 109.0 . . ?
Cl1 C35 H35B 109.0 . . ?
Cl2 C35 Cl1 112.8(6) . . ?
Cl2 C35 H35A 109.0 . . ?
Cl2 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(9) . . ?
C17 C16 H16 119.8 . . ?
C14 C19 H19 120.4 . . ?
C14 C19 C18 119.2(9) . . ?
C18 C19 H19 120.4 . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 C13 111.2(7) . . ?
C2 C1 C13 126.5(9) . . ?
C11 C7 C6 118.2(9) . . ?
C11 C7 C8 116.9(8) . . ?
C8 C7 C6 124.8(9) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(9) . . ?
C3 C2 H2 120.9 . . ?
H20A C20 H20B 108.2 . . ?
C17 C20 H20A 109.7 . . ?
C17 C20 H20B 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C21 C20 C17 110.0(9) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.9(9) . . ?
C17 C18 H18 119.6 . . ?
O1 C13 N3 122.1(8) . . ?
O1 C13 C1 116.8(8) . . ?
N3 C13 C1 121.0(7) . . ?
C5 C4 C12 117.6(8) . . ?
C3 C4 C5 126.1(8) . . ?
C3 C4 C12 116.3(9) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 C23 110.8(8) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C30 C29 C28 121.3(9) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C16 C17 C20 123.2(9) . . ?
C18 C17 C16 119.2(8) . . ?
C18 C17 C20 117.6(10) . . ?
N4 C24 C10 120.4(8) . . ?
O2 C24 N4 123.7(8) . . ?
O2 C24 C10 115.9(8) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C2 C3 C4 122.0(9) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 118.9(9) . . ?
C8 C9 H9 120.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(10) . . ?
C26 C27 H27 119.6 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(9) . . ?
C9 C8 H8 119.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C31 C32 112.9(8) . . ?
C28 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C24 O2 Nd1 129.3(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
Nd1 O9 N7 O10 -165.9(7) . . . . ?
Nd1 O9 N7 O11 14.8(7) . . . . ?
Nd1 O3 N5 O5 7.6(8) . . . . ?
Nd1 O3 N5 O4 -175.5(7) . . . . ?
Nd1 O5 N5 O3 -7.6(8) . . . . ?
Nd1 O5 N5 O4 175.3(7) . . . . ?
Nd1 O1 C13 N3 139.0(8) . . . . ?
Nd1 O1 C13 C1 -44.2(9) . . . . ?
Nd1 O8 N6 O7 -175.5(7) . . . . ?
Nd1 O8 N6 O6 2.9(8) . . . . ?
Nd1 O11 N7 O10 166.2(7) . . . . ?
Nd1 O11 N7 O9 -14.5(7) . . . . ?
Nd1 O6 N6 O7 175.5(7) . . . . ?
Nd1 O6 N6 O8 -2.9(8) . . . . ?
Nd1 N1 C12 C11 -2.8(11) . . . . ?
Nd1 N1 C12 C4 -178.4(6) . . . . ?
Nd1 N1 C1 C2 178.9(6) . . . . ?
Nd1 N1 C1 C13 6.4(9) . . . . ?
Nd1 N2 C10 C24 5.4(10) . . . . ?
Nd1 N2 C10 C9 -172.6(6) . . . . ?
Nd1 N2 C11 C12 -4.2(10) . . . . ?
Nd1 N2 C11 C7 175.7(7) . . . . ?
O9 Nd1 O3 N5 114.8(5) . . . . ?
O9 Nd1 O5 N5 -115.1(5) . . . . ?
O9 Nd1 O1 C13 -46.7(6) . . . . ?
O9 Nd1 O8 N6 91.1(5) . . . . ?
O9 Nd1 O11 N7 8.5(4) . . . . ?
O9 Nd1 O6 N6 -70.7(5) . . . . ?
O9 Nd1 N1 C12 -126.1(7) . . . . ?
O9 Nd1 N1 C1 56.9(6) . . . . ?
O9 Nd1 N2 C10 -130.9(6) . . . . ?
O9 Nd1 N2 C11 56.6(6) . . . . ?
O9 Nd1 N5 O3 -93.8(5) . . . . ?
O9 Nd1 N5 O5 94.1(5) . . . . ?
O9 Nd1 N5 O4 20(8) . . . . ?
O9 Nd1 N6 O7 11(11) . . . . ?
O9 Nd1 N6 O8 -80.1(5) . . . . ?
O9 Nd1 N6 O6 103.0(5) . . . . ?
O9 Nd1 N7 O10 91(3) . . . . ?
O9 Nd1 N7 O11 -164.7(7) . . . . ?
O9 Nd1 O2 C24 77.6(9) . . . . ?
O3 Nd1 O9 N7 105.0(5) . . . . ?
O3 Nd1 O5 N5 4.4(4) . . . . ?
O3 Nd1 O1 C13 110.0(6) . . . . ?
O3 Nd1 O8 N6 -136.7(5) . . . . ?
O3 Nd1 O11 N7 -111.9(5) . . . . ?
O3 Nd1 O6 N6 85.1(6) . . . . ?
O3 Nd1 N1 C12 77.7(7) . . . . ?
O3 Nd1 N1 C1 -99.3(6) . . . . ?
O3 Nd1 N2 C10 96.2(6) . . . . ?
O3 Nd1 N2 C11 -76.3(6) . . . . ?
O3 Nd1 N5 O5 -172.0(8) . . . . ?
O3 Nd1 N5 O4 113(8) . . . . ?
O3 Nd1 N6 O7 148(11) . . . . ?
O3 Nd1 N6 O8 56.5(6) . . . . ?
O3 Nd1 N6 O6 -120.4(5) . . . . ?
O3 Nd1 N7 O10 -11(3) . . . . ?
O3 Nd1 N7 O9 -102.4(5) . . . . ?
O3 Nd1 N7 O11 92.9(5) . . . . ?
O3 Nd1 O2 C24 -83.8(8) . . . . ?
O5 Nd1 O9 N7 -178.9(4) . . . . ?
O5 Nd1 O3 N5 -4.4(4) . . . . ?
O5 Nd1 O1 C13 162.4(6) . . . . ?
O5 Nd1 O8 N6 -110.7(5) . . . . ?
O5 Nd1 O11 N7 142.3(12) . . . . ?
O5 Nd1 O6 N6 65.7(5) . . . . ?
O5 Nd1 N1 C12 101.1(7) . . . . ?
O5 Nd1 N1 C1 -75.9(7) . . . . ?
O5 Nd1 N2 C10 64.6(7) . . . . ?
O5 Nd1 N2 C11 -107.9(6) . . . . ?
O5 Nd1 N5 O3 172.0(8) . . . . ?
O5 Nd1 N5 O4 -75(8) . . . . ?
O5 Nd1 N6 O7 155(11) . . . . ?
O5 Nd1 N6 O8 63.8(5) . . . . ?
O5 Nd1 N6 O6 -113.0(5) . . . . ?
O5 Nd1 N7 O10 94(3) . . . . ?
O5 Nd1 N7 O9 2.3(9) . . . . ?
O5 Nd1 N7 O11 -162.4(5) . . . . ?
O5 Nd1 O2 C24 -134.8(8) . . . . ?
O1 Nd1 O9 N7 138.0(5) . . . . ?
O1 Nd1 O3 N5 82.7(5) . . . . ?
O1 Nd1 O5 N5 -74.3(5) . . . . ?
O1 Nd1 O8 N6 166.0(5) . . . . ?
O1 Nd1 O11 N7 -25.3(5) . . . . ?
O1 Nd1 O6 N6 -11.1(6) . . . . ?
O1 Nd1 N1 C12 158.3(7) . . . . ?
O1 Nd1 N1 C1 -18.7(6) . . . . ?
O1 Nd1 N2 C10 151.7(6) . . . . ?
O1 Nd1 N2 C11 -20.7(7) . . . . ?
O1 Nd1 N5 O3 -89.3(5) . . . . ?
O1 Nd1 N5 O5 98.7(5) . . . . ?
O1 Nd1 N5 O4 24(8) . . . . ?
O1 Nd1 N6 O7 78(11) . . . . ?
O1 Nd1 N6 O8 -13.0(5) . . . . ?
O1 Nd1 N6 O6 170.1(5) . . . . ?
O1 Nd1 N7 O10 53(3) . . . . ?
O1 Nd1 N7 O9 -38.7(4) . . . . ?
O1 Nd1 N7 O11 156.6(4) . . . . ?
O1 Nd1 O2 C24 -114.8(8) . . . . ?
O8 Nd1 O9 N7 -148.4(5) . . . . ?
O8 Nd1 O3 N5 28.0(5) . . . . ?
O8 Nd1 O5 N5 -145.1(5) . . . . ?
O8 Nd1 O1 C13 -122.3(6) . . . . ?
O8 Nd1 O11 N7 48.0(5) . . . . ?
O8 Nd1 O6 N6 1.7(5) . . . . ?
O8 Nd1 N1 C12 -173.4(6) . . . . ?
O8 Nd1 N1 C1 9.6(7) . . . . ?
O8 Nd1 N2 C10 -40.4(17) . . . . ?
O8 Nd1 N2 C11 147.2(12) . . . . ?
O8 Nd1 N5 O3 -155.0(5) . . . . ?
O8 Nd1 N5 O5 33.0(5) . . . . ?
O8 Nd1 N5 O4 -42(8) . . . . ?
O8 Nd1 N6 O7 91(11) . . . . ?
O8 Nd1 N6 O6 -176.9(9) . . . . ?
O8 Nd1 N7 O10 121(3) . . . . ?
O8 Nd1 N7 O9 29.4(5) . . . . ?
O8 Nd1 N7 O11 -135.3(4) . . . . ?
O8 Nd1 O2 C24 160.6(8) . . . . ?
N4 C25 C26 C27 177.1(7) . . . . ?
N4 C24 O2 Nd1 -162.8(6) . . . . ?
O11 Nd1 O9 N7 -8.4(4) . . . . ?
O11 Nd1 O3 N5 -173.1(4) . . . . ?
O11 Nd1 O5 N5 117.5(12) . . . . ?
O11 Nd1 O1 C13 -19.6(6) . . . . ?
O11 Nd1 O8 N6 59.7(5) . . . . ?
O11 Nd1 O6 N6 -121.4(5) . . . . ?
O11 Nd1 N1 C12 -73.0(7) . . . . ?
O11 Nd1 N1 C1 110.0(7) . . . . ?
O11 Nd1 N2 C10 -105.9(7) . . . . ?
O11 Nd1 N2 C11 81.6(6) . . . . ?
O11 Nd1 N5 O3 13.2(8) . . . . ?
O11 Nd1 N5 O5 -158.9(5) . . . . ?
O11 Nd1 N5 O4 127(8) . . . . ?
O11 Nd1 N6 O7 -34(11) . . . . ?
O11 Nd1 N6 O8 -125.0(5) . . . . ?
O11 Nd1 N6 O6 58.2(5) . . . . ?
O11 Nd1 N7 O10 -104(3) . . . . ?
O11 Nd1 N7 O9 164.7(7) . . . . ?
O11 Nd1 O2 C24 48.4(8) . . . . ?
N3 C14 C15 C16 178.8(8) . . . . ?
N3 C14 C19 C18 179.0(8) . . . . ?
O6 Nd1 O9 N7 -97.2(5) . . . . ?
O6 Nd1 O3 N5 -29.8(6) . . . . ?
O6 Nd1 O5 N5 168.4(5) . . . . ?
O6 Nd1 O1 C13 -111.7(6) . . . . ?
O6 Nd1 O8 N6 -1.7(5) . . . . ?
O6 Nd1 O11 N7 90.8(4) . . . . ?
O6 Nd1 N1 C12 -104.8(7) . . . . ?
O6 Nd1 N1 C1 78.2(8) . . . . ?
O6 Nd1 N2 C10 -41.3(7) . . . . ?
O6 Nd1 N2 C11 146.2(6) . . . . ?
O6 Nd1 N5 O3 159.0(4) . . . . ?
O6 Nd1 N5 O5 -13.0(6) . . . . ?
O6 Nd1 N5 O4 -88(8) . . . . ?
O6 Nd1 N6 O7 -92(11) . . . . ?
O6 Nd1 N6 O8 176.9(9) . . . . ?
O6 Nd1 N7 O10 170(3) . . . . ?
O6 Nd1 N7 O9 78.8(5) . . . . ?
O6 Nd1 N7 O11 -85.9(4) . . . . ?
O6 Nd1 O2 C24 129.1(9) . . . . ?
N1 Nd1 O9 N7 71.7(5) . . . . ?
N1 Nd1 O3 N5 148.2(5) . . . . ?
N1 Nd1 O5 N5 -24.7(6) . . . . ?
N1 Nd1 O1 C13 32.9(6) . . . . ?
N1 Nd1 O8 N6 139.2(5) . . . . ?
N1 Nd1 O11 N7 -73.1(4) . . . . ?
N1 Nd1 O6 N6 -91.2(7) . . . . ?
N1 Nd1 N2 C10 174.5(7) . . . . ?
N1 Nd1 N2 C11 2.0(6) . . . . ?
N1 Nd1 N5 O3 -30.0(5) . . . . ?
N1 Nd1 N5 O5 158.0(5) . . . . ?
N1 Nd1 N5 O4 83(8) . . . . ?
N1 Nd1 N6 O7 32(12) . . . . ?
N1 Nd1 N6 O8 -58.9(6) . . . . ?
N1 Nd1 N6 O6 124.2(6) . . . . ?
N1 Nd1 N7 O10 -7(3) . . . . ?
N1 Nd1 N7 O9 -98.4(5) . . . . ?
N1 Nd1 N7 O11 96.9(5) . . . . ?
N1 Nd1 O2 C24 -20.9(9) . . . . ?
N1 C12 C11 N2 4.6(13) . . . . ?
N1 C12 C11 C7 -175.3(8) . . . . ?
N1 C12 C4 C5 176.8(9) . . . . ?
N1 C12 C4 C3 -1.1(13) . . . . ?
N1 C1 C2 C3 0.3(14) . . . . ?
N1 C1 C13 O1 24.2(11) . . . . ?
N1 C1 C13 N3 -158.9(8) . . . . ?
N2 Nd1 O9 N7 22.2(5) . . . . ?
N2 Nd1 O3 N5 -145.2(5) . . . . ?
N2 Nd1 O5 N5 43.9(5) . . . . ?
N2 Nd1 O1 C13 55.7(7) . . . . ?
N2 Nd1 O8 N6 -2.8(16) . . . . ?
N2 Nd1 O11 N7 -140.5(5) . . . . ?
N2 Nd1 O6 N6 -178.5(5) . . . . ?
N2 Nd1 N1 C12 0.5(6) . . . . ?
N2 Nd1 N1 C1 -176.5(7) . . . . ?
N2 Nd1 N5 O3 32.5(5) . . . . ?
N2 Nd1 N5 O5 -139.6(5) . . . . ?
N2 Nd1 N5 O4 146(8) . . . . ?
N2 Nd1 N6 O7 -90(11) . . . . ?
N2 Nd1 N6 O8 179.2(4) . . . . ?
N2 Nd1 N6 O6 2.4(7) . . . . ?
N2 Nd1 N7 O10 -68(3) . . . . ?
N2 Nd1 N7 O9 -159.3(5) . . . . ?
N2 Nd1 N7 O11 35.9(4) . . . . ?
N2 Nd1 O2 C24 -13.0(8) . . . . ?
N2 C10 C24 N4 168.1(8) . . . . ?
N2 C10 C24 O2 -15.2(12) . . . . ?
N2 C10 C9 C8 -0.9(14) . . . . ?
N2 C11 C7 C6 179.4(8) . . . . ?
N2 C11 C7 C8 -5.1(14) . . . . ?
N5 Nd1 O9 N7 142.6(5) . . . . ?
N5 Nd1 O1 C13 136.3(6) . . . . ?
N5 Nd1 O8 N6 -125.1(5) . . . . ?
N5 Nd1 O11 N7 -119.5(6) . . . . ?
N5 Nd1 O6 N6 71.4(6) . . . . ?
N5 Nd1 N1 C12 90.6(7) . . . . ?
N5 Nd1 N1 C1 -86.3(6) . . . . ?
N5 Nd1 N2 C10 82.1(6) . . . . ?
N5 Nd1 N2 C11 -90.3(6) . . . . ?
N5 Nd1 N6 O7 150(11) . . . . ?
N5 Nd1 N6 O8 58.7(5) . . . . ?
N5 Nd1 N6 O6 -118.2(5) . . . . ?
N5 Nd1 N7 O10 19(3) . . . . ?
N5 Nd1 N7 O9 -72.6(7) . . . . ?
N5 Nd1 N7 O11 122.6(6) . . . . ?
N5 Nd1 O2 C24 -109.0(8) . . . . ?
N7 Nd1 O3 N5 152.0(5) . . . . ?
N7 Nd1 O5 N5 -116.5(7) . . . . ?
N7 Nd1 O1 C13 -30.0(6) . . . . ?
N7 Nd1 O8 N6 78.1(5) . . . . ?
N7 Nd1 O6 N6 -96.1(5) . . . . ?
N7 Nd1 N1 C12 -99.4(7) . . . . ?
N7 Nd1 N1 C1 83.6(6) . . . . ?
N7 Nd1 N2 C10 -121.6(6) . . . . ?
N7 Nd1 N2 C11 66.0(6) . . . . ?
N7 Nd1 N5 O3 -53.3(8) . . . . ?
N7 Nd1 N5 O5 134.7(6) . . . . ?
N7 Nd1 N5 O4 60(8) . . . . ?
N7 Nd1 N6 O7 -10(11) . . . . ?
N7 Nd1 N6 O8 -101.5(5) . . . . ?
N7 Nd1 N6 O6 81.6(5) . . . . ?
N7 Nd1 O2 C24 56.6(9) . . . . ?
C5 C6 C7 C11 -0.7(14) . . . . ?
C5 C6 C7 C8 -175.9(9) . . . . ?
C5 C4 C3 C2 -174.3(10) . . . . ?
C10 N2 C11 C12 -176.7(8) . . . . ?
C10 N2 C11 C7 3.2(13) . . . . ?
C10 C24 O2 Nd1 20.7(12) . . . . ?
C10 C9 C8 C7 -1.1(14) . . . . ?
C30 C25 C26 C27 0.9(13) . . . . ?
C12 N1 C1 C2 1.9(13) . . . . ?
C12 N1 C1 C13 -170.7(7) . . . . ?
C12 C11 C7 C6 -0.7(14) . . . . ?
C12 C11 C7 C8 174.8(8) . . . . ?
C12 C4 C3 C2 3.4(14) . . . . ?
C11 N2 C10 C24 177.9(8) . . . . ?
C11 N2 C10 C9 -0.1(13) . . . . ?
C11 C12 C4 C5 1.2(13) . . . . ?
C11 C12 C4 C3 -176.7(8) . . . . ?
C11 C7 C8 C9 4.0(14) . . . . ?
C33 N4 C25 C30 107.2(9) . . . . ?
C33 N4 C25 C26 -69.0(11) . . . . ?
C33 N4 C24 C10 170.2(8) . . . . ?
C33 N4 C24 O2 -6.1(14) . . . . ?
C6 C5 C4 C12 -2.7(14) . . . . ?
C6 C5 C4 C3 174.9(9) . . . . ?
C6 C7 C8 C9 179.2(9) . . . . ?
C14 N3 C13 O1 -164.2(8) . . . . ?
C14 N3 C13 C1 19.1(13) . . . . ?
C14 N3 C22 C23 77.8(10) . . . . ?
C14 C15 C16 C17 2.6(15) . . . . ?
C14 C19 C18 C17 1.7(15) . . . . ?
C15 C14 C19 C18 0.5(14) . . . . ?
C15 C16 C17 C20 178.5(9) . . . . ?
C15 C16 C17 C18 -0.5(16) . . . . ?
C25 N4 C33 C34 -83.1(10) . . . . ?
C25 N4 C24 C10 -17.9(15) . . . . ?
C25 N4 C24 O2 165.8(9) . . . . ?
C25 C30 C29 C28 1.7(13) . . . . ?
C25 C26 C27 C28 -1.0(14) . . . . ?
C19 C14 C15 C16 -2.7(15) . . . . ?
C19 C18 C17 C16 -1.7(15) . . . . ?
C19 C18 C17 C20 179.3(8) . . . . ?
C1 N1 C12 C11 174.2(8) . . . . ?
C1 N1 C12 C4 -1.4(13) . . . . ?
C1 C2 C3 C4 -3.0(15) . . . . ?
C2 C1 C13 O1 -147.9(9) . . . . ?
C2 C1 C13 N3 29.0(14) . . . . ?
C13 N3 C14 C15 -120.1(10) . . . . ?
C13 N3 C14 C19 61.4(13) . . . . ?
C13 N3 C22 C23 -87.3(10) . . . . ?
C13 C1 C2 C3 171.7(9) . . . . ?
C4 C5 C6 C7 2.5(15) . . . . ?
C4 C12 C11 N2 -179.7(8) . . . . ?
C4 C12 C11 C7 0.4(14) . . . . ?
C22 N3 C14 C15 75.6(11) . . . . ?
C22 N3 C14 C19 -102.9(10) . . . . ?
C22 N3 C13 O1 -0.1(13) . . . . ?
C22 N3 C13 C1 -176.8(8) . . . . ?
C29 C30 C25 N4 -177.4(7) . . . . ?
C29 C30 C25 C26 -1.2(13) . . . . ?
C29 C28 C27 C26 1.4(13) . . . . ?
C29 C28 C31 C32 -90.4(11) . . . . ?
C24 N4 C33 C34 89.9(10) . . . . ?
C24 N4 C25 C30 -64.7(13) . . . . ?
C24 N4 C25 C26 119.0(10) . . . . ?
C24 C10 C9 C8 -178.6(8) . . . . ?
C9 C10 C24 N4 -14.0(15) . . . . ?
C9 C10 C24 O2 162.6(9) . . . . ?
C27 C28 C29 C30 -1.8(14) . . . . ?
C27 C28 C31 C32 89.0(12) . . . . ?
C21 C20 C17 C16 46.4(13) . . . . ?
C21 C20 C17 C18 -134.6(10) . . . . ?
C31 C28 C29 C30 177.6(8) . . . . ?
C31 C28 C27 C26 -177.9(8) . . . . ?
O2 Nd1 O9 N7 -47.8(5) . . . . ?
O2 Nd1 O3 N5 -83.5(5) . . . . ?
O2 Nd1 O5 N5 96.8(5) . . . . ?
O2 Nd1 O1 C13 142.4(6) . . . . ?
O2 Nd1 O8 N6 -42.4(5) . . . . ?
O2 Nd1 O11 N7 162.6(4) . . . . ?
O2 Nd1 O6 N6 142.4(6) . . . . ?
O2 Nd1 N1 C12 8.3(8) . . . . ?
O2 Nd1 N1 C1 -168.7(6) . . . . ?
O2 Nd1 N2 C10 2.0(6) . . . . ?
O2 Nd1 N2 C11 -170.5(7) . . . . ?
O2 Nd1 N5 O3 93.4(5) . . . . ?
O2 Nd1 N5 O5 -78.7(5) . . . . ?
O2 Nd1 N5 O4 -153(8) . . . . ?
O2 Nd1 N6 O7 -128(11) . . . . ?
O2 Nd1 N6 O8 141.2(5) . . . . ?
O2 Nd1 N6 O6 -35.6(5) . . . . ?
O2 Nd1 N7 O10 -123(3) . . . . ?
O2 Nd1 N7 O9 145.1(4) . . . . ?
O2 Nd1 N7 O11 -19.6(5) . . . . ?

