# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_11_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1894557'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H59 Ce N10 O24 Zn4'
_chemical_formula_sum            'C70 H59 Ce N10 O24 Zn4 '
_chemical_formula_weight         1824.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.9226(7)
_cell_length_b                   23.3361(10)
_cell_length_c                   24.4208(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.4290(10)
_cell_angle_gamma                90
_cell_volume                     9094.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.57

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32276
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7999
_reflns_number_gt                6854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+29.2867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7999
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3737(2) 0.27595(16) 0.15794(17) 0.0312(8) Uani 1 1 d . . . . .
C2 C 0.3450(3) 0.31012(18) 0.10777(18) 0.0396(9) Uani 1 1 d . . . . .
H2 H 0.327528 0.348352 0.110726 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3419(3) 0.2893(2) 0.0551(2) 0.0519(12) Uani 1 1 d . . . . .
H3 H 0.322242 0.313404 0.022004 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3669(3) 0.2328(2) 0.0483(2) 0.0574(13) Uani 1 1 d . . . . .
C5 C 0.3677(4) 0.2132(3) -0.0057(3) 0.084(2) Uani 1 1 d . . . . .
H5 H 0.352756 0.238407 -0.038124 0.101 Uiso 1 1 calc R U . . .
C6 C 0.3895(7) 0.1585(4) -0.0119(4) 0.125(3) Uani 1 1 d . . . . .
H6 H 0.389261 0.145311 -0.048731 0.150 Uiso 1 1 calc R U . . .
C7 C 0.4123(7) 0.1214(3) 0.0355(4) 0.128(4) Uani 1 1 d . . . . .
H7 H 0.428667 0.083293 0.030739 0.154 Uiso 1 1 calc R U . . .
C8 C 0.4116(5) 0.1390(2) 0.0885(3) 0.088(2) Uani 1 1 d . . . . .
H8 H 0.426088 0.112694 0.119966 0.105 Uiso 1 1 calc R U . . .
C9 C 0.3896(3) 0.1954(2) 0.0972(2) 0.0560(13) Uani 1 1 d . . . . .
C10 C 0.3893(3) 0.21685(18) 0.1531(2) 0.0422(10) Uani 1 1 d . . . . .
C11 C 0.4055(3) 0.17850(17) 0.2009(2) 0.0462(11) Uani 1 1 d . . . . .
H11 H 0.423856 0.140970 0.196014 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3560(3) 0.11374(19) 0.2988(3) 0.0576(14) Uani 1 1 d . . . . .
H12A H 0.378564 0.083666 0.328461 0.069 Uiso 1 1 calc R U . . .
H12B H 0.324400 0.094393 0.261897 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2968(3) 0.15068(18) 0.3171(2) 0.0480(11) Uani 1 1 d . . . . .
H13A H 0.271270 0.179021 0.286117 0.058 Uiso 1 1 calc R U . . .
H13B H 0.251206 0.126319 0.321170 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4036(3) 0.25899(18) 0.40995(18) 0.0399(10) Uani 1 1 d . . . . .
H14 H 0.400502 0.240032 0.443608 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4451(2) 0.31415(17) 0.41858(17) 0.0360(9) Uani 1 1 d . . . . .
C16 C 0.4685(3) 0.3376(2) 0.47500(18) 0.0459(11) Uani 1 1 d . . . . .
H16 H 0.455626 0.317237 0.504634 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5092(3) 0.38891(19) 0.48797(18) 0.0440(10) Uani 1 1 d . . . . .
H17 H 0.522122 0.404510 0.525874 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5323(2) 0.41900(17) 0.44527(16) 0.0345(8) Uani 1 1 d . . . . .
C19 C 0.5121(2) 0.39611(16) 0.38956(15) 0.0287(8) Uani 1 1 d . . . . .
C20 C 0.4659(2) 0.34456(16) 0.37579(15) 0.0280(8) Uani 1 1 d . . . . .
C21 C 0.5748(3) 0.47350(18) 0.46315(17) 0.0378(9) Uani 1 1 d . . . . .
H21 H 0.579485 0.487099 0.500774 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6773(3) 0.5912(2) 0.4314(2) 0.0522(12) Uani 1 1 d . . . . .
H22A H 0.707127 0.566887 0.411379 0.063 Uiso 1 1 calc R U . . .
H22B H 0.719368 0.616187 0.458921 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6153(3) 0.62814(19) 0.3872(2) 0.0538(12) Uani 1 1 d . . . . .
H23A H 0.585820 0.652431 0.407460 0.065 Uiso 1 1 calc R U . . .
H23B H 0.646563 0.653971 0.369539 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5974(3) 0.57462(16) 0.26600(17) 0.0381(9) Uani 1 1 d . . . . .
H24 H 0.580225 0.612813 0.254603 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6279(2) 0.54077(16) 0.22764(16) 0.0326(8) Uani 1 1 d . . . . .
C26 C 0.6526(3) 0.56952(17) 0.18370(17) 0.0393(9) Uani 1 1 d . . . . .
C27 C 0.6469(4) 0.6297(2) 0.1752(2) 0.0581(13) Uani 1 1 d . . . . .
H27 H 0.623063 0.652603 0.197808 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6753(4) 0.6553(2) 0.1347(2) 0.0736(17) Uani 1 1 d . . . . .
H28 H 0.671305 0.695703 0.130066 0.088 Uiso 1 1 calc R U . . .
C29 C 0.7098(4) 0.6233(3) 0.1005(2) 0.0709(16) Uani 1 1 d . . . . .
H29 H 0.729753 0.641787 0.072984 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7149(3) 0.5652(2) 0.1064(2) 0.0555(13) Uani 1 1 d . . . . .
H30 H 0.737863 0.543187 0.082611 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6862(3) 0.5373(2) 0.14791(18) 0.0426(10) Uani 1 1 d . . . . .
C32 C 0.6912(3) 0.47689(19) 0.15436(18) 0.0425(10) Uani 1 1 d . . . . .
H32 H 0.713417 0.454907 0.130115 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6652(2) 0.44995(17) 0.19421(17) 0.0373(9) Uani 1 1 d . . . . .
H33 H 0.668699 0.409358 0.196965 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6328(2) 0.48067(15) 0.23198(15) 0.0285(8) Uani 1 1 d . . . . .
C35 C 0.2014(5) 0.3295(3) 0.2067(4) 0.122(3) Uani 1 1 d . . . . .
H35A H 0.242556 0.352896 0.196460 0.183 Uiso 1 1 calc R U . . .
H35B H 0.165172 0.354503 0.220272 0.183 Uiso 1 1 calc R U . . .
H35C H 0.167268 0.308129 0.172498 0.183 Uiso 1 1 calc R U . . .
Ce1 Ce 0.500000 0.37467(2) 0.250000 0.02239(9) Uani 1 2 d S T P . .
N1 N 0.3973(2) 0.19048(14) 0.25039(16) 0.0415(8) Uani 1 1 d . . . . .
N2 N 0.3708(2) 0.23333(13) 0.36145(15) 0.0355(8) Uani 1 1 d . . . . .
N3 N 0.6064(2) 0.50472(14) 0.43265(14) 0.0381(8) Uani 1 1 d . . . . .
N4 N 0.5919(2) 0.55681(13) 0.31447(14) 0.0353(7) Uani 1 1 d . . . . .
N5 N 0.7928(2) 0.47073(17) 0.37793(19) 0.0553(10) Uani 1 1 d . . . . .
O1 O 0.4255(2) 0.14460(12) 0.29065(16) 0.0534(8) Uani 1 1 d . . . . .
O2 O 0.33528(19) 0.18076(12) 0.37077(14) 0.0482(8) Uani 1 1 d . . . . .
O3 O 0.44557(15) 0.32669(10) 0.32055(10) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.53483(15) 0.41948(10) 0.34719(10) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.6406(2) 0.55504(13) 0.46363(12) 0.0520(8) Uani 1 1 d . . . . .
O6 O 0.55333(19) 0.59756(12) 0.34109(13) 0.0476(7) Uani 1 1 d . . . . .
O7 O 0.7757(2) 0.51518(14) 0.34915(16) 0.0630(9) Uani 1 1 d . . . . .
O8 O 0.8641(2) 0.4508(2) 0.3932(2) 0.1081(18) Uani 1 1 d . . . . .
O9 O 0.73581(18) 0.44580(13) 0.39163(14) 0.0495(8) Uani 1 1 d . . . . .
O10 O 0.60721(15) 0.45109(10) 0.26946(10) 0.0298(6) Uani 1 1 d . . . . .
O11 O 0.38696(15) 0.30142(10) 0.20923(11) 0.0300(6) Uani 1 1 d . . . . .
O12 O 0.24582(18) 0.28869(14) 0.25361(14) 0.0504(8) Uani 1 1 d . . . . .
H12C H 0.237494 0.301170 0.283992 0.060 Uiso 0.5 1 d R U P . .
Zn1 Zn 0.36772(3) 0.26545(2) 0.28001(2) 0.03042(12) Uani 1 1 d . . . . .
Zn2 Zn 0.62036(3) 0.47934(2) 0.35230(2) 0.03060(12) 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
C1 O11 1.336(4) . ?
C1 C2 1.406(6) . ?
C1 C10 1.417(5) . ?
C2 C3 1.359(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(7) . ?
C4 C9 1.426(8) . ?
C5 C6 1.350(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.362(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.455(6) . ?
C10 C11 1.423(6) . ?
C11 N1 1.292(6) . ?
C11 H11 0.9500 . ?
C12 O1 1.447(5) . ?
C12 C13 1.499(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.437(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.278(5) . ?
C14 C15 1.448(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.401(5) . ?
C15 C16 1.411(6) . ?
C16 C17 1.365(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(5) . ?
C18 C21 1.455(6) . ?
C19 O4 1.335(4) . ?
C19 C20 1.413(5) . ?
C20 O3 1.343(4) . ?
C21 N3 1.279(5) . ?
C21 H21 0.9500 . ?
C22 O5 1.428(5) . ?
C22 C23 1.503(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O6 1.446(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.287(5) . ?
C24 C25 1.446(6) . ?
C24 H24 0.9500 . ?
C25 C34 1.407(5) . ?
C25 C26 1.441(5) . ?
C26 C31 1.408(6) . ?
C26 C27 1.418(6) . ?
C27 C28 1.371(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.419(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(6) . ?
C32 C33 1.350(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.415(5) . ?
C33 H33 0.9500 . ?
C34 O10 1.329(4) . ?
C35 O12 1.488(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Ce1 O3 2.475(2) . ?
Ce1 O3 2.475(2) 2_655 ?
Ce1 O10 2.475(2) . ?
Ce1 O10 2.475(2) 2_655 ?
Ce1 O4 2.479(2) 2_655 ?
Ce1 O4 2.479(2) . ?
Ce1 O11 2.511(2) 2_655 ?
Ce1 O11 2.511(2) . ?
Ce1 Zn2 3.6016(5) 2_655 ?
Ce1 Zn2 3.6016(5) . ?
Ce1 Zn1 3.6242(4) 2_655 ?
Ce1 Zn1 3.6242(4) . ?
N1 O1 1.424(4) . ?
N1 Zn1 2.019(3) . ?
N2 O2 1.417(4) . ?
N2 Zn1 2.110(3) . ?
N3 O5 1.412(4) . ?
N3 Zn2 2.137(3) . ?
N4 O6 1.426(4) . ?
N4 Zn2 2.015(3) . ?
N5 O7 1.232(5) . ?
N5 O8 1.229(5) . ?
N5 O9 1.263(5) . ?
O3 Zn1 1.972(2) . ?
O4 Zn2 1.985(2) . ?
O9 Zn2 2.026(3) . ?
O10 Zn2 2.068(2) . ?
O11 Zn1 2.043(2) . ?
O12 Zn1 2.020(3) . ?
O12 H12C 0.8512 . ?

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
O11 C1 C2 117.8(3) . . ?
O11 C1 C10 122.2(4) . . ?
C2 C1 C10 120.0(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 C9 120.3(5) . . ?
C3 C4 C9 118.8(4) . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.9(7) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.9(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.3(5) . . ?
C8 C9 C10 123.3(5) . . ?
C4 C9 C10 119.4(4) . . ?
C1 C10 C11 122.3(4) . . ?
C1 C10 C9 118.2(4) . . ?
C11 C10 C9 119.5(4) . . ?
N1 C11 C10 125.4(4) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
O1 C12 C13 114.1(3) . . ?
O1 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
O1 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O2 C13 C12 114.1(4) . . ?
O2 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
O2 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C15 126.3(4) . . ?
N2 C14 H14 116.9 . . ?
C15 C14 H14 116.9 . . ?
C20 C15 C16 118.2(4) . . ?
C20 C15 C14 124.9(4) . . ?
C16 C15 C14 116.9(4) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 C21 124.3(3) . . ?
C17 C18 C21 116.3(4) . . ?
O4 C19 C18 124.0(3) . . ?
O4 C19 C20 116.3(3) . . ?
C18 C19 C20 119.7(3) . . ?
O3 C20 C15 123.2(3) . . ?
O3 C20 C19 116.1(3) . . ?
C15 C20 C19 120.7(3) . . ?
N3 C21 C18 125.7(4) . . ?
N3 C21 H21 117.1 . . ?
C18 C21 H21 117.1 . . ?
O5 C22 C23 114.0(4) . . ?
O5 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
O5 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O6 C23 C22 115.4(4) . . ?
O6 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
O6 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
N4 C24 C25 124.8(4) . . ?
N4 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C34 C25 C24 121.4(3) . . ?
C34 C25 C26 119.7(3) . . ?
C24 C25 C26 118.9(3) . . ?
C31 C26 C27 117.4(4) . . ?
C31 C26 C25 119.3(4) . . ?
C27 C26 C25 123.2(4) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C32 119.0(4) . . ?
C26 C31 C30 120.1(4) . . ?
C32 C31 C30 120.9(4) . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
O10 C34 C25 123.0(3) . . ?
O10 C34 C33 118.1(3) . . ?
C25 C34 C33 118.8(3) . . ?
O12 C35 H35A 109.5 . . ?
O12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 Ce1 O3 126.22(11) . 2_655 ?
O3 Ce1 O10 127.67(8) . . ?
O3 Ce1 O10 92.34(8) 2_655 . ?
O3 Ce1 O10 92.34(8) . 2_655 ?
O3 Ce1 O10 127.67(8) 2_655 2_655 ?
O10 Ce1 O10 87.78(12) . 2_655 ?
O3 Ce1 O4 146.35(8) . 2_655 ?
O3 Ce1 O4 63.21(8) 2_655 2_655 ?
O10 Ce1 O4 78.78(8) . 2_655 ?
O10 Ce1 O4 65.57(8) 2_655 2_655 ?
O3 Ce1 O4 63.21(8) . . ?
O3 Ce1 O4 146.35(8) 2_655 . ?
O10 Ce1 O4 65.57(8) . . ?
O10 Ce1 O4 78.78(8) 2_655 . ?
O4 Ce1 O4 130.09(11) 2_655 . ?
O3 Ce1 O11 80.04(8) . 2_655 ?
O3 Ce1 O11 63.72(8) 2_655 2_655 ?
O10 Ce1 O11 90.07(8) . 2_655 ?
O10 Ce1 O11 168.48(8) 2_655 2_655 ?
O4 Ce1 O11 125.03(8) 2_655 2_655 ?
O4 Ce1 O11 90.03(8) . 2_655 ?
O3 Ce1 O11 63.72(8) . . ?
O3 Ce1 O11 80.03(8) 2_655 . ?
O10 Ce1 O11 168.47(8) . . ?
O10 Ce1 O11 90.07(8) 2_655 . ?
O4 Ce1 O11 90.02(8) 2_655 . ?
O4 Ce1 O11 125.03(8) . . ?
O11 Ce1 O11 94.20(11) 2_655 . ?
O3 Ce1 Zn2 122.28(6) . 2_655 ?
O3 Ce1 Zn2 94.55(6) 2_655 2_655 ?
O10 Ce1 Zn2 81.59(6) . 2_655 ?
O10 Ce1 Zn2 33.77(5) 2_655 2_655 ?
O4 Ce1 Zn2 31.80(5) 2_655 2_655 ?
O4 Ce1 Zn2 106.12(6) . 2_655 ?
O11 Ce1 Zn2 156.51(5) 2_655 2_655 ?
O11 Ce1 Zn2 90.35(6) . 2_655 ?
O3 Ce1 Zn2 94.56(6) . . ?
O3 Ce1 Zn2 122.28(6) 2_655 . ?
O10 Ce1 Zn2 33.77(5) . . ?
O10 Ce1 Zn2 81.59(6) 2_655 . ?
O4 Ce1 Zn2 106.12(6) 2_655 . ?
O4 Ce1 Zn2 31.80(5) . . ?
O11 Ce1 Zn2 90.35(6) 2_655 . ?
O11 Ce1 Zn2 156.52(5) . . ?
Zn2 Ce1 Zn2 94.595(15) 2_655 . ?
O3 Ce1 Zn1 102.75(6) . 2_655 ?
O3 Ce1 Zn1 31.04(6) 2_655 2_655 ?
O10 Ce1 Zn1 94.76(6) . 2_655 ?
O10 Ce1 Zn1 158.53(6) 2_655 2_655 ?
O4 Ce1 Zn1 93.96(5) 2_655 2_655 ?
O4 Ce1 Zn1 121.62(6) . 2_655 ?
O11 Ce1 Zn1 32.98(6) 2_655 2_655 ?
O11 Ce1 Zn1 83.19(6) . 2_655 ?
Zn2 Ce1 Zn1 125.552(10) 2_655 2_655 ?
Zn2 Ce1 Zn1 111.861(10) . 2_655 ?
O3 Ce1 Zn1 31.04(6) . . ?
O3 Ce1 Zn1 102.75(6) 2_655 . ?
O10 Ce1 Zn1 158.53(6) . . ?
O10 Ce1 Zn1 94.76(6) 2_655 . ?
O4 Ce1 Zn1 121.62(6) 2_655 . ?
O4 Ce1 Zn1 93.97(5) . . ?
O11 Ce1 Zn1 83.19(6) 2_655 . ?
O11 Ce1 Zn1 32.98(6) . . ?
Zn2 Ce1 Zn1 111.862(10) 2_655 . ?
Zn2 Ce1 Zn1 125.553(10) . . ?
Zn1 Ce1 Zn1 90.631(15) 2_655 . ?
C11 N1 O1 111.6(3) . . ?
C11 N1 Zn1 129.7(3) . . ?
O1 N1 Zn1 118.0(3) . . ?
C14 N2 O2 109.5(3) . . ?
C14 N2 Zn1 125.0(3) . . ?
O2 N2 Zn1 125.5(3) . . ?
C21 N3 O5 109.7(3) . . ?
C21 N3 Zn2 124.9(3) . . ?
O5 N3 Zn2 124.9(2) . . ?
C24 N4 O6 112.8(3) . . ?
C24 N4 Zn2 129.2(3) . . ?
O6 N4 Zn2 117.7(2) . . ?
O7 N5 O8 120.8(4) . . ?
O7 N5 O9 118.9(4) . . ?
O8 N5 O9 120.3(4) . . ?
N1 O1 C12 111.6(3) . . ?
N2 O2 C13 111.3(3) . . ?
C20 O3 Zn1 129.4(2) . . ?
C20 O3 Ce1 121.9(2) . . ?
Zn1 O3 Ce1 108.63(10) . . ?
C19 O4 Zn2 129.1(2) . . ?
C19 O4 Ce1 122.1(2) . . ?
Zn2 O4 Ce1 107.05(9) . . ?
N3 O5 C22 111.8(3) . . ?
N4 O6 C23 111.1(3) . . ?
N5 O9 Zn2 113.4(3) . . ?
C34 O10 Zn2 123.7(2) . . ?
C34 O10 Ce1 128.9(2) . . ?
Zn2 O10 Ce1 104.53(9) . . ?
C1 O11 Zn1 125.9(2) . . ?
C1 O11 Ce1 122.9(2) . . ?
Zn1 O11 Ce1 105.01(10) . . ?
C35 O12 Zn1 128.2(3) . . ?
C35 O12 H12C 105.3 . . ?
Zn1 O12 H12C 105.1 . . ?
O3 Zn1 O12 113.98(12) . . ?
O3 Zn1 N1 127.13(12) . . ?
O12 Zn1 N1 117.85(14) . . ?
O3 Zn1 O11 81.90(10) . . ?
O12 Zn1 O11 93.03(11) . . ?
N1 Zn1 O11 85.67(12) . . ?
O3 Zn1 N2 88.94(11) . . ?
O12 Zn1 N2 95.64(12) . . ?
N1 Zn1 N2 95.67(13) . . ?
O11 Zn1 N2 169.37(12) . . ?
O3 Zn1 Ce1 40.33(7) . . ?
O12 Zn1 Ce1 112.37(9) . . ?
N1 Zn1 Ce1 107.05(9) . . ?
O11 Zn1 Ce1 42.00(7) . . ?
N2 Zn1 Ce1 128.13(9) . . ?
O4 Zn2 N4 122.97(12) . . ?
O4 Zn2 O9 109.03(11) . . ?
N4 Zn2 O9 127.60(13) . . ?
O4 Zn2 O10 82.84(9) . . ?
N4 Zn2 O10 84.60(11) . . ?
O9 Zn2 O10 96.52(12) . . ?
O4 Zn2 N3 87.24(11) . . ?
N4 Zn2 N3 95.14(13) . . ?
O9 Zn2 N3 93.18(14) . . ?
O10 Zn2 N3 167.93(12) . . ?
O4 Zn2 Ce1 41.15(7) . . ?
N4 Zn2 Ce1 107.26(9) . . ?
O9 Zn2 Ce1 107.49(9) . . ?
O10 Zn2 Ce1 41.69(6) . . ?
N3 Zn2 Ce1 127.97(9) . . ?

_refine_diff_density_max         1.563
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_191_sq
_database_code_depnum_ccdc_archive 'CCDC 1894558'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H59 N10 Nd O24 Zn4'
_chemical_formula_sum            'C70 H59 N10 Nd O24 Zn4'
_chemical_formula_weight         1829.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.9226(7)
_cell_length_b                   23.3361(10)
_cell_length_c                   24.4208(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.4290(10)
_cell_angle_gamma                90
_cell_volume                     9094.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8633
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             3684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.669
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32970
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8002
_reflns_number_gt                6857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+42.0168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8002
_refine_ls_number_parameters     487
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3753(2) 0.27637(16) 0.15755(18) 0.0295(9) Uani 1 1 d . . . . .
C2 C 0.3460(3) 0.31036(19) 0.10725(19) 0.0379(10) Uani 1 1 d . . . . .
H2 H 0.329001 0.348690 0.110251 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3417(3) 0.2893(2) 0.0544(2) 0.0516(13) Uani 1 1 d . . . . .
H3 H 0.321495 0.313071 0.021015 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3670(4) 0.2325(2) 0.0483(3) 0.0610(16) Uani 1 1 d . . . . .
C5 C 0.3664(5) 0.2122(3) -0.0067(3) 0.093(2) Uani 1 1 d . . . . .
H5 H 0.351539 0.236849 -0.039494 0.111 Uiso 1 1 calc R U . . .
C6 C 0.3879(7) 0.1558(4) -0.0112(5) 0.140(4) Uani 1 1 d . . . . .
H6 H 0.386004 0.141223 -0.047900 0.167 Uiso 1 1 calc R U . . .
C7 C 0.4119(6) 0.1207(5) 0.0359(5) 0.126 Uani 1 1 d . U . . .
H7 H 0.428499 0.082517 0.031598 0.151 Uiso 1 1 calc R U . . .
C8 C 0.4126(5) 0.1386(3) 0.0885(4) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.428921 0.112827 0.120391 0.112 Uiso 1 1 calc R U . . .
C9 C 0.3895(4) 0.1954(2) 0.0968(3) 0.0570(15) Uani 1 1 d . . . . .
C10 C 0.3900(3) 0.21726(18) 0.1526(2) 0.0416(11) Uani 1 1 d . . . . .
C11 C 0.4061(3) 0.17892(18) 0.2002(2) 0.0473(13) Uani 1 1 d . . . . .
H11 H 0.424852 0.141498 0.195336 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3562(4) 0.11373(19) 0.2977(3) 0.0608(16) Uani 1 1 d . . . . .
H12A H 0.378829 0.084104 0.327930 0.073 Uiso 1 1 calc R U . . .
H12B H 0.325166 0.093792 0.261105 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2956(3) 0.15075(19) 0.3153(2) 0.0456(12) Uani 1 1 d . . . . .
H13A H 0.270215 0.178895 0.284043 0.055 Uiso 1 1 calc R U . . .
H13B H 0.249956 0.126302 0.319181 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4023(3) 0.25898(18) 0.4080(2) 0.0374(10) Uani 1 1 d . . . . .
H14 H 0.399563 0.239936 0.441665 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4438(3) 0.31444(18) 0.41660(18) 0.0339(9) Uani 1 1 d . . . . .
C16 C 0.4668(3) 0.3378(2) 0.4729(2) 0.0446(11) Uani 1 1 d . . . . .
H16 H 0.453233 0.317626 0.502342 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5081(3) 0.3889(2) 0.48587(19) 0.0430(11) Uani 1 1 d . . . . .
H17 H 0.520965 0.404290 0.523847 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5319(3) 0.41916(18) 0.44385(18) 0.0331(9) Uani 1 1 d . . . . .
C19 C 0.5121(2) 0.39632(16) 0.38798(17) 0.0266(8) Uani 1 1 d . . . . .
C20 C 0.4654(2) 0.34457(16) 0.37413(17) 0.0274(8) Uani 1 1 d . . . . .
C21 C 0.5743(3) 0.47351(19) 0.46148(18) 0.0370(10) Uani 1 1 d . . . . .
H21 H 0.579106 0.487163 0.499097 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6770(3) 0.5916(2) 0.4298(2) 0.0494(12) Uani 1 1 d . . . . .
H22A H 0.707470 0.567455 0.410081 0.059 Uiso 1 1 calc R U . . .
H22B H 0.718692 0.616771 0.457433 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6161(3) 0.62817(19) 0.3855(2) 0.0495(13) Uani 1 1 d . . . . .
H23A H 0.586919 0.652990 0.405570 0.059 Uiso 1 1 calc R U . . .
H23B H 0.647818 0.653496 0.367772 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5973(3) 0.57412(17) 0.26434(19) 0.0368(10) Uani 1 1 d . . . . .
H24 H 0.579690 0.612173 0.252575 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6274(3) 0.54017(16) 0.22636(17) 0.0301(9) Uani 1 1 d . . . . .
C26 C 0.6522(3) 0.56868(18) 0.18237(19) 0.0385(10) Uani 1 1 d . . . . .
C27 C 0.6468(4) 0.6288(2) 0.1734(2) 0.0591(15) Uani 1 1 d . . . . .
H27 H 0.623178 0.651968 0.195931 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6750(5) 0.6538(3) 0.1330(3) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.670744 0.694236 0.128183 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7095(4) 0.6222(3) 0.0990(3) 0.0740(19) Uani 1 1 d . . . . .
H29 H 0.729186 0.640703 0.071315 0.089 Uiso 1 1 calc R U . . .
C30 C 0.7153(3) 0.5636(2) 0.1053(2) 0.0537(13) Uani 1 1 d . . . . .
H30 H 0.738716 0.541502 0.081806 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6864(3) 0.5359(2) 0.14700(19) 0.0390(10) Uani 1 1 d . . . . .
C32 C 0.6917(3) 0.4755(2) 0.15373(19) 0.0398(10) Uani 1 1 d . . . . .
H32 H 0.713898 0.453420 0.129564 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6656(3) 0.44852(17) 0.19395(18) 0.0321(9) Uani 1 1 d . . . . .
H33 H 0.669812 0.407990 0.197303 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6324(2) 0.47973(16) 0.23099(16) 0.0259(8) Uani 1 1 d . . . . .
C35 C 0.2034(4) 0.3308(3) 0.2064(3) 0.088(2) Uani 1 1 d . . . . .
H35A H 0.245171 0.353000 0.195667 0.132 Uiso 1 1 calc R U . . .
H35B H 0.169041 0.356776 0.220619 0.132 Uiso 1 1 calc R U . . .
H35C H 0.167454 0.310039 0.172308 0.132 Uiso 1 1 calc R U . . .
Nd1 Nd 0.500000 0.37473(2) 0.250000 0.02026(9) Uani 1 2 d S T P . .
N1 N 0.3974(2) 0.19062(14) 0.24940(18) 0.0415(9) Uani 1 1 d . . . . .
N2 N 0.3693(2) 0.23347(14) 0.35960(17) 0.0353(8) Uani 1 1 d . . . . .
N3 N 0.6061(2) 0.50488(15) 0.43079(15) 0.0367(8) Uani 1 1 d . . . . .
N4 N 0.5923(2) 0.55674(14) 0.31331(15) 0.0338(8) Uani 1 1 d . . . . .
N5 N 0.7927(2) 0.47120(16) 0.37664(19) 0.0489(10) Uani 1 1 d . . . . .
O1 O 0.4251(2) 0.14451(13) 0.28962(18) 0.0548(10) Uani 1 1 d . . . . .
O2 O 0.3333(2) 0.18092(13) 0.36857(15) 0.0473(8) Uani 1 1 d . . . . .
O3 O 0.44533(16) 0.32689(10) 0.31923(11) 0.0263(6) Uani 1 1 d . . . . .
O4 O 0.53490(16) 0.41939(11) 0.34566(11) 0.0254(6) Uani 1 1 d . . . . .
O5 O 0.6405(2) 0.55519(14) 0.46194(13) 0.0498(9) Uani 1 1 d . . . . .
O6 O 0.5539(2) 0.59801(13) 0.33970(14) 0.0450(8) Uani 1 1 d . . . . .
O7 O 0.7753(2) 0.51510(14) 0.34728(17) 0.0577(10) Uani 1 1 d . . . . .
O8 O 0.8648(2) 0.4515(2) 0.3929(2) 0.0964(17) Uani 1 1 d . . . . .
O9 O 0.73602(19) 0.44562(13) 0.39040(14) 0.0457(8) Uani 1 1 d . . . . .
O10 O 0.60665(17) 0.45009(10) 0.26851(11) 0.0278(6) Uani 1 1 d . . . . .
O11 O 0.38901(17) 0.30217(10) 0.20850(12) 0.0281(6) Uani 1 1 d . . . . .
O12 O 0.24620(19) 0.28956(14) 0.25236(15) 0.0475(8) Uani 1 1 d . . . . .
H12C H 0.237879 0.302039 0.282740 0.057 Uiso 0.5 1 d R U P . .
Zn1 Zn 0.36769(3) 0.26585(2) 0.27856(2) 0.02862(12) Uani 1 1 d . . . . .
Zn2 Zn 0.62074(3) 0.47906(2) 0.35093(2) 0.02842(12) 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
C1 O11 1.331(5) . ?
C1 C2 1.407(6) . ?
C1 C10 1.414(6) . ?
C2 C3 1.361(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.413(8) . ?
C4 C5 1.420(7) . ?
C5 C6 1.380(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.359(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.346(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.451(7) . ?
C10 C11 1.420(7) . ?
C11 N1 1.288(6) . ?
C11 H11 0.9500 . ?
C12 O1 1.439(5) . ?
C12 C13 1.508(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.429(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.274(6) . ?
C14 C15 1.454(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.399(5) . ?
C15 C16 1.407(6) . ?
C16 C17 1.364(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(6) . ?
C18 C21 1.451(6) . ?
C19 O4 1.331(4) . ?
C19 C20 1.421(5) . ?
C20 O3 1.334(5) . ?
C21 N3 1.286(5) . ?
C21 H21 0.9500 . ?
C22 O5 1.429(6) . ?
C22 C23 1.490(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O6 1.439(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.292(5) . ?
C24 C25 1.436(6) . ?
C24 H24 0.9500 . ?
C25 C34 1.415(5) . ?
C25 C26 1.440(6) . ?
C26 C31 1.413(6) . ?
C26 C27 1.418(6) . ?
C27 C28 1.361(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.423(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(6) . ?
C32 C33 1.357(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(5) . ?
C33 H33 0.9500 . ?
C34 O10 1.332(4) . ?
C35 O12 1.473(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Nd1 O4 2.444(2) . ?
Nd1 O4 2.444(2) 2_655 ?
Nd1 O3 2.450(2) 2_655 ?
Nd1 O3 2.450(2) . ?
Nd1 O10 2.452(2) . ?
Nd1 O10 2.452(2) 2_655 ?
Nd1 O11 2.481(3) 2_655 ?
Nd1 O11 2.481(3) . ?
Nd1 Zn2 3.5817(5) . ?
Nd1 Zn2 3.5817(5) 2_655 ?
Nd1 Zn1 3.6047(5) . ?
Nd1 Zn1 3.6048(5) 2_655 ?
N1 O1 1.427(5) . ?
N1 Zn1 2.020(3) . ?
N2 O2 1.419(4) . ?
N2 Zn1 2.110(3) . ?
N3 O5 1.415(4) . ?
N3 Zn2 2.133(3) . ?
N4 O6 1.430(4) . ?
N4 Zn2 2.017(3) . ?
N5 O7 1.229(5) . ?
N5 O8 1.238(5) . ?
N5 O9 1.267(5) . ?
O3 Zn1 1.968(3) . ?
O4 Zn2 1.985(2) . ?
O9 Zn2 2.023(3) . ?
O10 Zn2 2.061(3) . ?
O11 Zn1 2.046(3) . ?
O12 Zn1 2.017(3) . ?
O12 H12C 0.8512 . ?

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
O11 C1 C2 117.5(3) . . ?
O11 C1 C10 122.7(4) . . ?
C2 C1 C10 119.7(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C9 C4 C3 119.5(5) . . ?
C9 C4 C5 120.2(6) . . ?
C3 C4 C5 120.2(6) . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C7 C6 C5 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 121.6(10) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 120.8(8) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.6(5) . . ?
C4 C9 C10 119.1(4) . . ?
C8 C9 C10 123.2(6) . . ?
C1 C10 C11 122.3(4) . . ?
C1 C10 C9 118.5(4) . . ?
C11 C10 C9 119.1(4) . . ?
N1 C11 C10 125.5(4) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
O1 C12 C13 114.3(4) . . ?
O1 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
O1 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O2 C13 C12 113.6(5) . . ?
O2 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
O2 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C15 126.3(4) . . ?
N2 C14 H14 116.9 . . ?
C15 C14 H14 116.9 . . ?
C20 C15 C16 118.3(4) . . ?
C20 C15 C14 125.0(4) . . ?
C16 C15 C14 116.7(4) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 C21 123.9(4) . . ?
C17 C18 C21 117.1(4) . . ?
O4 C19 C18 124.5(3) . . ?
O4 C19 C20 116.1(3) . . ?
C18 C19 C20 119.4(3) . . ?
O3 C20 C15 123.2(4) . . ?
O3 C20 C19 116.0(3) . . ?
C15 C20 C19 120.8(4) . . ?
N3 C21 C18 125.9(4) . . ?
N3 C21 H21 117.1 . . ?
C18 C21 H21 117.1 . . ?
O5 C22 C23 114.7(4) . . ?
O5 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
O5 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O6 C23 C22 115.8(4) . . ?
O6 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
O6 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
N4 C24 C25 124.8(4) . . ?
N4 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C34 C25 C24 121.5(4) . . ?
C34 C25 C26 119.7(4) . . ?
C24 C25 C26 118.8(4) . . ?
C31 C26 C27 117.3(4) . . ?
C31 C26 C25 119.1(4) . . ?
C27 C26 C25 123.6(4) . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 121.8(5) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C32 119.3(4) . . ?
C26 C31 C30 120.1(4) . . ?
C32 C31 C30 120.6(4) . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
O10 C34 C33 117.6(3) . . ?
O10 C34 C25 123.2(3) . . ?
C33 C34 C25 119.2(3) . . ?
O12 C35 H35A 109.5 . . ?
O12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 Nd1 O4 129.52(12) . 2_655 ?
O4 Nd1 O3 145.82(8) . 2_655 ?
O4 Nd1 O3 63.98(8) 2_655 2_655 ?
O4 Nd1 O3 63.98(8) . . ?
O4 Nd1 O3 145.82(8) 2_655 . ?
O3 Nd1 O3 125.79(12) 2_655 . ?
O4 Nd1 O10 65.72(8) . . ?
O4 Nd1 O10 78.43(9) 2_655 . ?
O3 Nd1 O10 91.73(8) 2_655 . ?
O3 Nd1 O10 128.56(8) . . ?
O4 Nd1 O10 78.43(9) . 2_655 ?
O4 Nd1 O10 65.72(8) 2_655 2_655 ?
O3 Nd1 O10 128.56(8) 2_655 2_655 ?
O3 Nd1 O10 91.74(8) . 2_655 ?
O10 Nd1 O10 88.34(12) . 2_655 ?
O4 Nd1 O11 89.50(8) . 2_655 ?
O4 Nd1 O11 126.21(8) 2_655 2_655 ?
O3 Nd1 O11 64.06(8) 2_655 2_655 ?
O3 Nd1 O11 79.37(8) . 2_655 ?
O10 Nd1 O11 90.19(9) . 2_655 ?
O10 Nd1 O11 167.33(8) 2_655 2_655 ?
O4 Nd1 O11 126.22(8) . . ?
O4 Nd1 O11 89.50(8) 2_655 . ?
O3 Nd1 O11 79.37(8) 2_655 . ?
O3 Nd1 O11 64.06(9) . . ?
O10 Nd1 O11 167.33(8) . . ?
O10 Nd1 O11 90.20(9) 2_655 . ?
O11 Nd1 O11 93.93(12) 2_655 . ?
O4 Nd1 Zn2 31.92(6) . . ?
O4 Nd1 Zn2 105.60(6) 2_655 . ?
O3 Nd1 Zn2 121.65(6) 2_655 . ?
O3 Nd1 Zn2 95.44(6) . . ?
O10 Nd1 Zn2 33.81(6) . . ?
O10 Nd1 Zn2 81.70(6) 2_655 . ?
O11 Nd1 Zn2 90.10(6) 2_655 . ?
O11 Nd1 Zn2 157.84(6) . . ?
O4 Nd1 Zn2 105.61(6) . 2_655 ?
O4 Nd1 Zn2 31.92(6) 2_655 2_655 ?
O3 Nd1 Zn2 95.43(6) 2_655 2_655 ?
O3 Nd1 Zn2 121.65(6) . 2_655 ?
O10 Nd1 Zn2 81.70(6) . 2_655 ?
O10 Nd1 Zn2 33.81(6) 2_655 2_655 ?
O11 Nd1 Zn2 157.83(6) 2_655 2_655 ?
O11 Nd1 Zn2 90.10(6) . 2_655 ?
Zn2 Nd1 Zn2 94.344(16) . 2_655 ?
O4 Nd1 Zn1 94.81(6) . . ?
O4 Nd1 Zn1 121.15(6) 2_655 . ?
O3 Nd1 Zn1 102.35(6) 2_655 . ?
O3 Nd1 Zn1 31.11(6) . . ?
O10 Nd1 Zn1 159.45(6) . . ?
O10 Nd1 Zn1 94.29(6) 2_655 . ?
O11 Nd1 Zn1 82.79(6) 2_655 . ?
O11 Nd1 Zn1 33.22(6) . . ?
Zn2 Nd1 Zn1 126.502(11) . . ?
Zn2 Nd1 Zn1 111.313(11) 2_655 . ?
O4 Nd1 Zn1 121.15(6) . 2_655 ?
O4 Nd1 Zn1 94.81(6) 2_655 2_655 ?
O3 Nd1 Zn1 31.11(6) 2_655 2_655 ?
O3 Nd1 Zn1 102.35(6) . 2_655 ?
O10 Nd1 Zn1 94.29(6) . 2_655 ?
O10 Nd1 Zn1 159.45(6) 2_655 2_655 ?
O11 Nd1 Zn1 33.22(6) 2_655 2_655 ?
O11 Nd1 Zn1 82.79(6) . 2_655 ?
Zn2 Nd1 Zn1 111.314(11) . 2_655 ?
Zn2 Nd1 Zn1 126.500(11) 2_655 2_655 ?
Zn1 Nd1 Zn1 90.367(15) . 2_655 ?
C11 N1 O1 111.6(4) . . ?
C11 N1 Zn1 129.2(3) . . ?
O1 N1 Zn1 118.4(3) . . ?
C14 N2 O2 109.8(3) . . ?
C14 N2 Zn1 124.6(3) . . ?
O2 N2 Zn1 125.6(3) . . ?
C21 N3 O5 109.6(3) . . ?
C21 N3 Zn2 124.8(3) . . ?
O5 N3 Zn2 125.0(3) . . ?
C24 N4 O6 112.7(3) . . ?
C24 N4 Zn2 128.7(3) . . ?
O6 N4 Zn2 118.4(2) . . ?
O7 N5 O8 121.2(4) . . ?
O7 N5 O9 119.4(4) . . ?
O8 N5 O9 119.4(4) . . ?
N1 O1 C12 112.0(4) . . ?
N2 O2 C13 111.7(3) . . ?
C20 O3 Zn1 129.4(2) . . ?
C20 O3 Nd1 121.6(2) . . ?
Zn1 O3 Nd1 108.87(11) . . ?
C19 O4 Zn2 128.9(2) . . ?
C19 O4 Nd1 122.0(2) . . ?
Zn2 O4 Nd1 107.46(10) . . ?
N3 O5 C22 112.0(3) . . ?
N4 O6 C23 110.8(3) . . ?
N5 O9 Zn2 112.8(3) . . ?
C34 O10 Zn2 122.9(2) . . ?
C34 O10 Nd1 129.4(2) . . ?
Zn2 O10 Nd1 104.73(10) . . ?
C1 O11 Zn1 124.7(2) . . ?
C1 O11 Nd1 124.3(2) . . ?
Zn1 O11 Nd1 105.14(11) . . ?
C35 O12 Zn1 127.7(3) . . ?
C35 O12 H12C 105.0 . . ?
Zn1 O12 H12C 105.3 . . ?
O3 Zn1 O12 113.61(13) . . ?
O3 Zn1 N1 127.19(13) . . ?
O12 Zn1 N1 118.26(15) . . ?
O3 Zn1 O11 81.28(10) . . ?
O12 Zn1 O11 93.77(12) . . ?
N1 Zn1 O11 86.07(12) . . ?
O3 Zn1 N2 89.29(12) . . ?
O12 Zn1 N2 95.15(13) . . ?
N1 Zn1 N2 95.29(14) . . ?
O11 Zn1 N2 169.03(13) . . ?
O3 Zn1 Nd1 40.02(7) . . ?
O12 Zn1 Nd1 112.24(9) . . ?
N1 Zn1 Nd1 107.52(9) . . ?
O11 Zn1 Nd1 41.64(7) . . ?
N2 Zn1 Nd1 128.22(10) . . ?
O4 Zn2 N4 122.85(13) . . ?
O4 Zn2 O9 109.21(11) . . ?
N4 Zn2 O9 127.58(13) . . ?
O4 Zn2 O10 82.07(10) . . ?
N4 Zn2 O10 85.26(12) . . ?
O9 Zn2 O10 96.81(13) . . ?
O4 Zn2 N3 87.26(12) . . ?
N4 Zn2 N3 94.59(14) . . ?
O9 Zn2 N3 93.47(14) . . ?
O10 Zn2 N3 167.13(12) . . ?
O4 Zn2 Nd1 40.62(7) . . ?
N4 Zn2 Nd1 107.61(10) . . ?
O9 Zn2 Nd1 107.73(10) . . ?
O10 Zn2 Nd1 41.46(7) . . ?
N3 Zn2 Nd1 127.44(10) . . ?

_refine_diff_density_max         1.814
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_20180116lzw127_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1894560'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H59 La N10 O24 Zn4'
_chemical_formula_sum            'C70 H59 La N10 O24 Zn4'
_chemical_formula_weight         1824.66

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'
La La -0.2871 2.4523 '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 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.8927(11)
_cell_length_b                   15.5212(7)
_cell_length_c                   45.813(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7300(10)
_cell_angle_gamma                90
_cell_volume                     16835.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             7344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.694
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59539
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14818
_reflns_number_gt                13343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+121.7218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14818
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44287(18) 0.4753(3) 0.66175(9) 0.0341(10) Uani 1 1 d . . . . .
H1A H 0.425092 0.502543 0.644929 0.041 Uiso 1 1 calc R U . . .
C2 C 0.41135(19) 0.4478(3) 0.68327(10) 0.0410(11) Uani 1 1 d . . . . .
H2A H 0.372667 0.458126 0.680858 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4362(2) 0.4050(3) 0.70833(10) 0.0441(12) Uani 1 1 d . . . . .
H3A H 0.414267 0.385895 0.722332 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4932(2) 0.3914(3) 0.71221(10) 0.0414(11) Uani 1 1 d . . . . .
H4A H 0.509864 0.362418 0.728929 0.050 Uiso 1 1 calc R U . . .
C5 C 0.52742(17) 0.4204(3) 0.69139(8) 0.0292(9) Uani 1 1 d . . . . .
C6 C 0.58637(17) 0.4066(3) 0.69612(9) 0.0298(9) Uani 1 1 d . . . . .
H6A H 0.602550 0.378075 0.713030 0.036 Uiso 1 1 calc R U . . .
C7 C 0.61976(16) 0.4345(3) 0.67622(8) 0.0247(8) Uani 1 1 d . . . . .
H7A H 0.658553 0.425508 0.679945 0.030 Uiso 1 1 calc R U . . .
C8 C 0.59669(15) 0.4769(2) 0.64995(8) 0.0218(8) Uani 1 1 d . . . . .
C9 C 0.53783(15) 0.4864(2) 0.64356(8) 0.0211(8) Uani 1 1 d . . . . .
C10 C 0.50221(16) 0.4621(3) 0.66532(8) 0.0258(8) Uani 1 1 d . . . . .
C11 C 0.51111(15) 0.5162(2) 0.61546(8) 0.0233(8) Uani 1 1 d . . . . .
H11A H 0.473083 0.530895 0.613840 0.028 Uiso 1 1 calc R U . . .
C12 C 0.47710(17) 0.4905(3) 0.54851(9) 0.0349(10) Uani 1 1 d . . . . .
H12A H 0.451964 0.515085 0.532247 0.042 Uiso 1 1 calc R U . . .
H12B H 0.454883 0.452104 0.559088 0.042 Uiso 1 1 calc R U . . .
C13 C 0.52140(17) 0.4385(3) 0.53622(9) 0.0317(9) Uani 1 1 d . . . . .
H13A H 0.543545 0.407565 0.552167 0.038 Uiso 1 1 calc R U . . .
H13B H 0.503028 0.396307 0.522545 0.038 Uiso 1 1 calc R U . . .
C14 C 0.63899(17) 0.5627(3) 0.52656(8) 0.0275(9) Uani 1 1 d . . . . .
H14A H 0.629704 0.565148 0.506206 0.033 Uiso 1 1 calc R U . . .
C15 C 0.69103(16) 0.6039(3) 0.53896(8) 0.0262(8) Uani 1 1 d . . . . .
C16 C 0.72561(18) 0.6353(3) 0.51846(9) 0.0356(10) Uani 1 1 d . . . . .
H16A H 0.713492 0.631039 0.498354 0.043 Uiso 1 1 calc R U . . .
C17 C 0.77664(19) 0.6717(3) 0.52824(9) 0.0373(11) Uani 1 1 d . . . . .
H17A H 0.799465 0.690197 0.514552 0.045 Uiso 1 1 calc R U . . .
C18 C 0.79575(17) 0.6821(3) 0.55848(9) 0.0293(9) Uani 1 1 d . . . . .
C19 C 0.76047(16) 0.6562(2) 0.57890(8) 0.0229(8) Uani 1 1 d . . . . .
C20 C 0.70888(16) 0.6137(2) 0.56923(8) 0.0227(8) Uani 1 1 d . . . . .
C21 C 0.85242(18) 0.7152(3) 0.56628(9) 0.0333(10) Uani 1 1 d . . . . .
H21A H 0.873661 0.724793 0.551009 0.040 Uiso 1 1 calc R U . . .
C22 C 0.95620(18) 0.7956(3) 0.61905(9) 0.0360(10) Uani 1 1 d . . . . .
H22A H 0.926648 0.826064 0.627386 0.043 Uiso 1 1 calc R U . . .
H22B H 0.984426 0.837552 0.615264 0.043 Uiso 1 1 calc R U . . .
C23 C 0.98297(17) 0.7318(3) 0.64127(9) 0.0346(10) Uani 1 1 d . . . . .
H23A H 1.014287 0.704559 0.633408 0.042 Uiso 1 1 calc R U . . .
H23B H 0.998423 0.762953 0.658882 0.042 Uiso 1 1 calc R U . . .
C24 C 0.89987(16) 0.6908(3) 0.68813(9) 0.0274(9) Uani 1 1 d . . . . .
H24A H 0.933112 0.667790 0.697965 0.033 Uiso 1 1 calc R U . . .
C25 C 0.85570(16) 0.7112(3) 0.70573(8) 0.0248(8) Uani 1 1 d . . . . .
C26 C 0.86872(17) 0.7058(3) 0.73741(8) 0.0272(9) Uani 1 1 d . . . . .
C27 C 0.9213(2) 0.6809(4) 0.75269(10) 0.0465(13) Uani 1 1 d . . . . .
H27A H 0.951425 0.672425 0.742124 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9295(2) 0.6686(4) 0.78222(11) 0.0539(14) Uani 1 1 d . . . . .
H28A H 0.964533 0.649748 0.791232 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8865(2) 0.6837(4) 0.79944(10) 0.0474(13) Uani 1 1 d . . . . .
H29A H 0.892380 0.674650 0.819683 0.057 Uiso 1 1 calc R U . . .
C30 C 0.83549(19) 0.7122(3) 0.78569(9) 0.0361(10) Uani 1 1 d . . . . .
H30A H 0.806773 0.724443 0.796889 0.043 Uiso 1 1 calc R U . . .
C31 C 0.82563(17) 0.7234(3) 0.75514(9) 0.0281(9) Uani 1 1 d . . . . .
C32 C 0.77226(17) 0.7514(3) 0.74098(9) 0.0293(9) Uani 1 1 d . . . . .
H32A H 0.744746 0.767491 0.752470 0.035 Uiso 1 1 calc R U . . .
C33 C 0.76000(16) 0.7554(3) 0.71112(9) 0.0260(8) Uani 1 1 d . . . . .
H33A H 0.724738 0.774931 0.702612 0.031 Uiso 1 1 calc R U . . .
C34 C 0.80091(15) 0.7300(2) 0.69277(8) 0.0214(8) Uani 1 1 d . . . . .
C36 C 0.65640(19) 0.8274(3) 0.56008(10) 0.0361(10) Uani 1 1 d . . . . .
H36A H 0.683995 0.855098 0.551039 0.043 Uiso 1 1 calc R U . . .
C37 C 0.60276(19) 0.8112(3) 0.54353(9) 0.0337(10) Uani 1 1 d . . . . .
C38 C 0.5913(2) 0.8321(4) 0.51334(11) 0.0503(13) Uani 1 1 d . . . . .
H38A H 0.619382 0.858042 0.504180 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5407(2) 0.8155(4) 0.49733(10) 0.0532(14) Uani 1 1 d . . . . .
H39A H 0.533861 0.830533 0.477518 0.064 Uiso 1 1 calc R U . . .
C40 C 0.4989(2) 0.7754(4) 0.51112(10) 0.0475(12) Uani 1 1 d . . . . .
H40A H 0.464226 0.762635 0.500192 0.057 Uiso 1 1 calc R U . . .
C41 C 0.5080(2) 0.7545(3) 0.54029(10) 0.0383(10) Uani 1 1 d . . . . .
H41A H 0.479416 0.727721 0.548849 0.046 Uiso 1 1 calc R U . . .
C42 C 0.56002(18) 0.7728(3) 0.55778(9) 0.0300(9) Uani 1 1 d . . . . .
C43 C 0.57178(17) 0.7520(3) 0.58898(8) 0.0262(8) Uani 1 1 d . . . . .
C44 C 0.62684(16) 0.7625(2) 0.60364(8) 0.0234(8) Uani 1 1 d . . . . .
C45 C 0.52686(17) 0.7218(3) 0.60391(8) 0.0263(8) Uani 1 1 d . . . . .
H45A H 0.493604 0.705632 0.592259 0.032 Uiso 1 1 calc R U . . .
C46 C 0.4431(2) 0.7343(4) 0.65295(13) 0.0525(14) Uani 0.6 1 d . . P A 1
H46A H 0.424352 0.771625 0.637680 0.063 Uiso 0.6 1 calc R U P A 1
H46D H 0.413795 0.700326 0.660227 0.063 Uiso 0.6 1 calc R U P A 1
C47 C 0.4662(3) 0.7865(5) 0.67570(18) 0.0407(19) Uani 0.6 1 d . . P A 1
H47A H 0.436990 0.825088 0.680717 0.049 Uiso 0.6 1 calc R U P A 1
H47B H 0.495286 0.821569 0.668788 0.049 Uiso 0.6 1 calc R U P A 1
C46' C 0.4431(2) 0.7343(4) 0.65295(13) 0.0525(14) Uani 0.4 1 d . . P A 2
H46B H 0.403715 0.728825 0.644592 0.063 Uiso 0.4 1 calc R U P A 2
H46C H 0.454984 0.793365 0.650638 0.063 Uiso 0.4 1 calc R U P A 2
C47' C 0.4522(5) 0.7058(9) 0.6885(3) 0.045(3) Uani 0.4 1 d . . P A 2
H47C H 0.418002 0.719642 0.696702 0.054 Uiso 0.4 1 calc R U P A 2
H47D H 0.456996 0.643766 0.689577 0.054 Uiso 0.4 1 calc R U P A 2
C48 C 0.5666(2) 0.6676(3) 0.72394(11) 0.0450(12) Uani 1 1 d . . . . .
H48A H 0.544464 0.667085 0.739141 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6208(2) 0.6249(3) 0.72981(10) 0.0379(11) Uani 1 1 d . . . . .
C50 C 0.6352(3) 0.5889(4) 0.75798(11) 0.0632(18) Uani 1 1 d . . . . .
H50A H 0.611259 0.596880 0.772170 0.076 Uiso 1 1 calc R U . . .
C51 C 0.6835(2) 0.5427(4) 0.76485(11) 0.0601(17) Uani 1 1 d . . . . .
H51A H 0.692499 0.520785 0.783796 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7203(2) 0.5274(3) 0.74375(9) 0.0360(10) Uani 1 1 d . . . . .
C53 C 0.70664(16) 0.5623(3) 0.71525(8) 0.0233(8) Uani 1 1 d . . . . .
C54 C 0.65757(16) 0.6134(3) 0.70869(8) 0.0239(8) Uani 1 1 d . . . . .
C55 C 0.7694(2) 0.4764(3) 0.75334(10) 0.0414(11) Uani 1 1 d . . . . .
H55A H 0.776159 0.462969 0.773280 0.050 Uiso 1 1 calc R U . . .
C56 C 0.8890(2) 0.3726(4) 0.73811(14) 0.0625(17) Uani 1 1 d . . . . .
H56A H 0.871011 0.352331 0.719103 0.075 Uiso 1 1 calc R U . . .
H56B H 0.908144 0.323538 0.748027 0.075 Uiso 1 1 calc R U . . .
C57 C 0.9318(3) 0.4335(5) 0.73263(14) 0.0731(19) Uani 1 1 d . . . . .
H57A H 0.950909 0.451859 0.751618 0.088 Uiso 1 1 calc R U . . .
H57B H 0.959292 0.402520 0.722900 0.088 Uiso 1 1 calc R U . . .
C58 C 0.90704(17) 0.4935(3) 0.66670(10) 0.0313(9) Uani 1 1 d . . . . .
H58A H 0.945512 0.505383 0.670081 0.038 Uiso 1 1 calc R U . . .
C59 C 0.88211(17) 0.4826(3) 0.63659(9) 0.0283(9) Uani 1 1 d . . . . .
C60 C 0.91931(18) 0.4748(3) 0.61405(10) 0.0328(10) Uani 1 1 d . . . . .
C61 C 0.9790(2) 0.4744(3) 0.62024(13) 0.0468(12) Uani 1 1 d . . . . .
H61A H 0.996006 0.478079 0.639697 0.056 Uiso 1 1 calc R U . . .
C62 C 1.0122(2) 0.4687(4) 0.59819(14) 0.0582(15) Uani 1 1 d . . . . .
H62A H 1.051334 0.469195 0.602781 0.070 Uiso 1 1 calc R U . . .
C63 C 0.9877(3) 0.4620(4) 0.56882(15) 0.0633(17) Uani 1 1 d . . . . .
H63A H 1.010549 0.458307 0.553975 0.076 Uiso 1 1 calc R U . . .
C64 C 0.9304(2) 0.4610(4) 0.56179(13) 0.0540(14) Uani 1 1 d . . . . .
H64A H 0.914277 0.456665 0.542195 0.065 Uiso 1 1 calc R U . . .
C65 C 0.8951(2) 0.4664(3) 0.58446(10) 0.0391(11) Uani 1 1 d . . . . .
C66 C 0.8354(2) 0.4624(3) 0.57726(11) 0.0429(11) Uani 1 1 d . . . . .
H66A H 0.819490 0.455166 0.557745 0.051 Uiso 1 1 calc R U . . .
C67 C 0.80137(19) 0.4690(3) 0.59865(10) 0.0350(10) Uani 1 1 d . . . . .
H67A H 0.762505 0.463930 0.593534 0.042 Uiso 1 1 calc R U . . .
C68 C 0.82325(17) 0.4832(2) 0.62825(9) 0.0263(8) Uani 1 1 d . . . . .
C69 C 0.6237(3) 0.2709(4) 0.61642(14) 0.0605(15) Uani 1 1 d . . . . .
H69A H 0.639964 0.233229 0.631879 0.091 Uiso 1 1 calc R U . . .
H69B H 0.595858 0.306993 0.623605 0.091 Uiso 1 1 calc R U . . .
H69C H 0.606113 0.237307 0.600128 0.091 Uiso 1 1 calc R U . . .
C70 C 0.66914(19) 0.3262(3) 0.60650(10) 0.0365(10) Uani 1 1 d . . . . .
H70A H 0.687261 0.359372 0.623072 0.044 Uiso 1 1 calc R U . . .
H70B H 0.697527 0.289613 0.599572 0.044 Uiso 1 1 calc R U . . .
C71 C 0.66852(18) 0.8034(3) 0.58885(9) 0.0310(9) Uani 1 1 d . . . . .
H71A H 0.704324 0.813700 0.598940 0.037 Uiso 1 1 calc R U . . .
La1 La 0.71120(2) 0.61380(2) 0.64380(2) 0.01718(7) Uani 1 1 d . . . . .
N1 N 0.87571(14) 0.7324(2) 0.59240(7) 0.0309(8) Uani 1 1 d . . . . .
N2 N 0.53588(13) 0.5242(2) 0.59230(7) 0.0238(7) Uani 1 1 d . . . . .
N3 N 0.54595(15) 0.7056(2) 0.70049(8) 0.0335(8) Uani 1 1 d . . . . .
N4 N 0.52805(13) 0.7149(2) 0.63195(7) 0.0268(7) Uani 1 1 d . . . . .
N5 N 0.89746(13) 0.7014(2) 0.66014(7) 0.0256(7) Uani 1 1 d . . . . .
N6 N 0.60448(13) 0.5231(2) 0.54093(7) 0.0239(7) Uani 1 1 d . . . . .
N7 N 0.88074(15) 0.4882(2) 0.68944(8) 0.0331(8) Uani 1 1 d . . . . .
N8 N 0.80453(15) 0.4477(3) 0.73715(8) 0.0356(9) Uani 1 1 d . . . . .
N9 N 0.78129(16) 0.2945(2) 0.67053(9) 0.0389(9) Uani 1 1 d . . . . .
N10 N 0.6055(5) 0.9112(4) 0.67958(15) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.63248(10) 0.50471(17) 0.63209(5) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.49852(12) 0.55844(19) 0.56782(6) 0.0308(6) Uani 1 1 d . . . . .
O3 O 0.55848(12) 0.4899(2) 0.52136(6) 0.0341(7) Uani 1 1 d . . . . .
O4 O 0.67991(10) 0.58645(17) 0.59020(5) 0.0216(5) Uani 1 1 d . . . . .
O5 O 0.77327(10) 0.66631(17) 0.60800(5) 0.0216(5) Uani 1 1 d . . . . .
O6 O 0.81414(14) 0.86345(19) 0.62773(7) 0.0419(8) Uani 1 1 d . . . . .
H6B H 0.844264 0.895360 0.638784 0.063 Uiso 1 1 d R U . . .
H6C H 0.809824 0.881550 0.607514 0.063 Uiso 1 1 d R U . . .
O7 O 0.78388(10) 0.72304(17) 0.66408(5) 0.0224(6) Uani 1 1 d . . . . .
O8 O 0.94632(11) 0.66578(19) 0.64950(6) 0.0312(6) Uani 1 1 d . . . . .
O9 O 0.93247(12) 0.7578(2) 0.59167(6) 0.0428(8) Uani 1 1 d . . . . .
O10 O 0.84579(15) 0.3966(2) 0.75436(7) 0.0518(10) Uani 1 1 d . . . . .
O11 O 0.91675(16) 0.5088(2) 0.71588(7) 0.0487(9) Uani 1 1 d . . . . .
O12 O 0.73788(10) 0.54954(17) 0.69369(5) 0.0215(5) Uani 1 1 d . . . . .
O13 O 0.78666(11) 0.49792(18) 0.64723(6) 0.0273(6) Uani 1 1 d . . . . .
O14 O 0.75319(13) 0.3478(2) 0.68308(7) 0.0406(8) Uani 1 1 d . . . . .
O15 O 0.83015(16) 0.3110(3) 0.66691(12) 0.0772(14) Uani 1 1 d . . . . .
O16 O 0.7579(2) 0.2284(3) 0.66041(11) 0.0791(14) Uani 1 1 d . . . . .
O17 O 0.47739(12) 0.6762(2) 0.63911(7) 0.0359(7) Uani 1 1 d . . . . .
O18 O 0.49213(15) 0.7391(2) 0.70396(8) 0.0520(9) Uani 1 1 d . . . . .
O19 O 0.64824(10) 0.64708(17) 0.68170(5) 0.0221(5) Uani 1 1 d . . . . .
O20 O 0.64246(11) 0.73339(17) 0.63096(6) 0.0253(6) Uani 1 1 d . . . . .
O21 O 0.5503(4) 0.8983(6) 0.6871(2) 0.104(4) Uani 0.6 1 d . . P B 1
O22 O 0.6275(3) 0.8567(4) 0.67435(12) 0.0473(14) Uani 0.7 1 d . . P B 1
O23 O 0.6186(3) 0.9892(3) 0.68133(16) 0.121(2) Uani 1 1 d . . . . .
O24 O 0.64652(14) 0.38413(19) 0.58320(7) 0.0398(7) Uani 1 1 d . . . . .
O21' O 0.6694(7) 0.8740(8) 0.6757(3) 0.085(4) Uani 0.4 1 d . . P B 2
O22' O 0.5828(7) 0.8633(9) 0.6735(3) 0.056(3) Uani 0.3 1 d . . P B 2
Zn2 Zn 0.61706(2) 0.50466(3) 0.58694(2) 0.02181(10) Uani 1 1 d . . . . .
Zn3 Zn 0.83247(2) 0.73884(3) 0.63002(2) 0.02429(11) Uani 1 1 d . . . . .
Zn4 Zn 0.79767(2) 0.46105(3) 0.69076(2) 0.02559(11) Uani 1 1 d . . . . .
Zn1 Zn 0.59294(2) 0.73700(3) 0.66509(2) 0.02530(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
C1 C2 1.386(6) . ?
C1 C10 1.420(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.388(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.412(6) . ?
C5 C10 1.420(6) . ?
C6 C7 1.360(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.417(5) . ?
C7 H7A 0.9300 . ?
C8 O1 1.333(4) . ?
C8 C9 1.405(5) . ?
C9 C11 1.435(5) . ?
C9 C10 1.445(5) . ?
C11 N2 1.289(5) . ?
C11 H11A 0.9300 . ?
C12 O2 1.427(5) . ?
C12 C13 1.499(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O3 1.431(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N6 1.279(5) . ?
C14 C15 1.445(6) . ?
C14 H14A 0.9300 . ?
C15 C20 1.403(5) . ?
C15 C16 1.418(6) . ?
C16 C17 1.364(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.408(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.400(5) . ?
C18 C21 1.448(6) . ?
C19 O5 1.336(4) . ?
C19 C20 1.415(5) . ?
C20 O4 1.327(4) . ?
C21 N1 1.278(5) . ?
C21 H21A 0.9300 . ?
C22 O9 1.431(5) . ?
C22 C23 1.500(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O8 1.431(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N5 1.286(5) . ?
C24 C25 1.447(5) . ?
C24 H24A 0.9300 . ?
C25 C34 1.394(5) . ?
C25 C26 1.445(5) . ?
C26 C27 1.407(6) . ?
C26 C31 1.421(6) . ?
C27 C28 1.354(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.396(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.368(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.398(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.419(6) . ?
C32 C33 1.361(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.428(5) . ?
C33 H33A 0.9300 . ?
C34 O7 1.327(4) . ?
C36 C71 1.363(6) . ?
C36 C37 1.421(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.411(6) . ?
C37 C42 1.416(6) . ?
C38 C39 1.351(8) . ?
C38 H38A 0.9300 . ?
C39 C40 1.399(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.364(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.414(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.455(5) . ?
C43 C44 1.404(5) . ?
C43 C45 1.427(6) . ?
C44 O20 1.336(5) . ?
C44 C71 1.426(6) . ?
C45 N4 1.286(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.375(10) . ?
C46 O17 1.424(6) . ?
C46 H46A 0.9700 . ?
C46 H46D 0.9700 . ?
C47 O18 1.544(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46' O17 1.424(6) . ?
C46' C47' 1.672(13) . ?
C46' H46B 0.9700 . ?
C46' H46C 0.9700 . ?
C47' O18 1.223(13) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C48 N3 1.266(6) . ?
C48 C49 1.447(6) . ?
C48 H48A 0.9300 . ?
C49 C54 1.403(5) . ?
C49 C50 1.406(7) . ?
C50 C51 1.359(7) . ?
C50 H50A 0.9300 . ?
C51 C52 1.410(6) . ?
C51 H51A 0.9300 . ?
C52 C53 1.411(6) . ?
C52 C55 1.435(6) . ?
C53 O12 1.331(4) . ?
C53 C54 1.414(5) . ?
C54 O19 1.333(4) . ?
C55 N8 1.274(6) . ?
C55 H55A 0.9300 . ?
C56 O10 1.401(6) . ?
C56 C57 1.439(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O11 1.417(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N7 1.290(5) . ?
C58 C59 1.437(6) . ?
C58 H58A 0.9300 . ?
C59 C68 1.407(6) . ?
C59 C60 1.455(6) . ?
C60 C65 1.406(7) . ?
C60 C61 1.417(6) . ?
C61 C62 1.369(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.398(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.364(8) . ?
C63 H63A 0.9300 . ?
C64 C65 1.425(6) . ?
C64 H64A 0.9300 . ?
C65 C66 1.422(7) . ?
C66 C67 1.358(6) . ?
C66 H66A 0.9300 . ?
C67 C68 1.404(6) . ?
C67 H67A 0.9300 . ?
C68 O13 1.333(5) . ?
C69 C70 1.502(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O24 1.444(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9300 . ?
La1 O5 2.491(2) . ?
La1 O20 2.496(3) . ?
La1 O12 2.497(2) . ?
La1 O19 2.500(2) . ?
La1 O4 2.505(2) . ?
La1 O7 2.514(2) . ?
La1 O1 2.534(3) . ?
La1 O13 2.537(3) . ?
La1 Zn3 3.6130(5) . ?
La1 Zn2 3.6245(5) . ?
La1 Zn4 3.6499(5) . ?
La1 Zn1 3.6513(5) . ?
N1 O9 1.417(4) . ?
N1 Zn3 2.127(3) . ?
N2 O2 1.438(4) . ?
N2 Zn2 2.011(3) . ?
N3 O18 1.416(4) . ?
N3 Zn1 2.149(3) . ?
N4 O17 1.428(4) . ?
N4 Zn1 2.048(3) . ?
N5 O8 1.435(4) . ?
N5 Zn3 2.019(3) . ?
N6 O3 1.419(4) . ?
N6 Zn2 2.108(3) . ?
N7 O11 1.424(5) . ?
N7 Zn4 2.038(4) . ?
N8 O10 1.419(4) . ?
N8 Zn4 2.120(3) . ?
N9 O15 1.228(5) . ?
N9 O16 1.229(5) . ?
N9 O14 1.253(5) . ?
N10 O22' 0.940(14) . ?
N10 O22 1.040(9) . ?
N10 O23 1.250(8) . ?
N10 O21 1.421(12) . ?
N10 O21' 1.664(16) . ?
O1 Zn2 2.051(2) . ?
O4 Zn2 1.957(2) . ?
O5 Zn3 1.975(2) . ?
O6 Zn3 1.983(3) . ?
O6 H6B 0.9599 . ?
O6 H6C 0.9602 . ?
O7 Zn3 2.081(2) . ?
O12 Zn4 1.999(3) . ?
O13 Zn4 2.057(3) . ?
O14 Zn4 2.059(3) . ?
O19 Zn1 2.001(3) . ?
O20 Zn1 2.085(3) . ?
O22 Zn1 2.054(6) . ?
O24 Zn2 2.014(3) . ?
O22' Zn1 2.019(14) . ?

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
C2 C1 C10 120.2(4) . . ?
C2 C1 H1A 119.9 . . ?
C10 C1 H1A 119.9 . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 C10 119.7(4) . . ?
C6 C5 C10 120.0(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
O1 C8 C9 123.0(3) . . ?
O1 C8 C7 117.6(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C11 122.2(3) . . ?
C8 C9 C10 119.7(3) . . ?
C11 C9 C10 118.1(3) . . ?
C1 C10 C5 117.8(4) . . ?
C1 C10 C9 123.7(4) . . ?
C5 C10 C9 118.5(3) . . ?
N2 C11 C9 124.9(3) . . ?
N2 C11 H11A 117.6 . . ?
C9 C11 H11A 117.6 . . ?
O2 C12 C13 114.7(3) . . ?
O2 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
O2 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 C12 113.1(4) . . ?
O3 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
O3 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N6 C14 C15 126.2(3) . . ?
N6 C14 H14A 116.9 . . ?
C15 C14 H14A 116.9 . . ?
C20 C15 C16 119.4(4) . . ?
C20 C15 C14 124.6(3) . . ?
C16 C15 C14 116.0(3) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 121.8(4) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 C21 124.3(4) . . ?
C17 C18 C21 116.9(4) . . ?
O5 C19 C18 123.8(3) . . ?
O5 C19 C20 116.1(3) . . ?
C18 C19 C20 120.1(3) . . ?
O4 C20 C15 124.2(3) . . ?
O4 C20 C19 116.0(3) . . ?
C15 C20 C19 119.8(3) . . ?
N1 C21 C18 125.5(4) . . ?
N1 C21 H21A 117.3 . . ?
C18 C21 H21A 117.3 . . ?
O9 C22 C23 114.0(4) . . ?
O9 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
O9 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O8 C23 C22 115.5(3) . . ?
O8 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
O8 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
N5 C24 C25 126.1(4) . . ?
N5 C24 H24A 117.0 . . ?
C25 C24 H24A 117.0 . . ?
C34 C25 C24 121.5(3) . . ?
C34 C25 C26 120.2(3) . . ?
C24 C25 C26 118.2(3) . . ?
C27 C26 C31 115.8(4) . . ?
C27 C26 C25 124.9(4) . . ?
C31 C26 C25 119.2(4) . . ?
C28 C27 C26 122.4(4) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 C32 121.0(4) . . ?
C26 C31 C32 118.2(4) . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
O7 C34 C25 123.4(3) . . ?
O7 C34 C33 117.5(3) . . ?
C25 C34 C33 119.0(3) . . ?
C71 C36 C37 121.8(4) . . ?
C71 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
C38 C37 C42 119.5(4) . . ?
C38 C37 C36 121.7(4) . . ?
C42 C37 C36 118.9(4) . . ?
C39 C38 C37 122.0(5) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C38 C39 C40 118.7(4) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C41 C40 C39 121.3(5) . . ?
C41 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C41 C42 C37 117.2(4) . . ?
C41 C42 C43 123.4(4) . . ?
C37 C42 C43 119.4(4) . . ?
C44 C43 C45 121.7(4) . . ?
C44 C43 C42 119.2(4) . . ?
C45 C43 C42 119.0(4) . . ?
O20 C44 C43 122.3(3) . . ?
O20 C44 C71 118.1(3) . . ?
C43 C44 C71 119.6(4) . . ?
N4 C45 C43 126.1(4) . . ?
N4 C45 H45A 116.9 . . ?
C43 C45 H45A 116.9 . . ?
C47 C46 O17 120.9(5) . . ?
C47 C46 H46A 107.1 . . ?
O17 C46 H46A 107.1 . . ?
C47 C46 H46D 107.1 . . ?
O17 C46 H46D 107.1 . . ?
H46A C46 H46D 106.8 . . ?
C46 C47 O18 115.5(6) . . ?
C46 C47 H47A 108.4 . . ?
O18 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
O18 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
O17 C46' C47' 104.9(5) . . ?
O17 C46' H46B 110.8 . . ?
C47' C46' H46B 110.8 . . ?
O17 C46' H46C 110.8 . . ?
C47' C46' H46C 110.8 . . ?
H46B C46' H46C 108.8 . . ?
O18 C47' C46' 116.3(9) . . ?
O18 C47' H47C 108.2 . . ?
C46' C47' H47C 108.2 . . ?
O18 C47' H47D 108.2 . . ?
C46' C47' H47D 108.2 . . ?
H47C C47' H47D 107.4 . . ?
N3 C48 C49 127.5(4) . . ?
N3 C48 H48A 116.3 . . ?
C49 C48 H48A 116.3 . . ?
C54 C49 C50 119.0(4) . . ?
C54 C49 C48 123.9(4) . . ?
C50 C49 C48 117.0(4) . . ?
C51 C50 C49 121.1(4) . . ?
C51 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
C50 C51 C52 121.2(4) . . ?
C50 C51 H51A 119.4 . . ?
C52 C51 H51A 119.4 . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 C55 124.9(4) . . ?
C51 C52 C55 116.2(4) . . ?
O12 C53 C52 123.2(4) . . ?
O12 C53 C54 117.3(3) . . ?
C52 C53 C54 119.6(3) . . ?
O19 C54 C49 123.2(4) . . ?
O19 C54 C53 116.6(3) . . ?
C49 C54 C53 120.2(4) . . ?
N8 C55 C52 126.2(4) . . ?
N8 C55 H55A 116.9 . . ?
C52 C55 H55A 116.9 . . ?
O10 C56 C57 120.7(6) . . ?
O10 C56 H56A 107.2 . . ?
C57 C56 H56A 107.2 . . ?
O10 C56 H56B 107.2 . . ?
C57 C56 H56B 107.2 . . ?
H56A C56 H56B 106.8 . . ?
O11 C57 C56 120.1(5) . . ?
O11 C57 H57A 107.3 . . ?
C56 C57 H57A 107.3 . . ?
O11 C57 H57B 107.3 . . ?
C56 C57 H57B 107.3 . . ?
H57A C57 H57B 106.9 . . ?
N7 C58 C59 125.7(4) . . ?
N7 C58 H58A 117.1 . . ?
C59 C58 H58A 117.1 . . ?
C68 C59 C58 122.0(4) . . ?
C68 C59 C60 119.4(4) . . ?
C58 C59 C60 118.5(4) . . ?
C65 C60 C61 117.7(4) . . ?
C65 C60 C59 118.7(4) . . ?
C61 C60 C59 123.6(4) . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61A 119.3 . . ?
C60 C61 H61A 119.3 . . ?
C61 C62 C63 120.4(5) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C64 C63 C62 120.4(5) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 120.0(6) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C60 C65 C66 119.8(4) . . ?
C60 C65 C64 120.1(5) . . ?
C66 C65 C64 120.1(5) . . ?
C67 C66 C65 120.6(5) . . ?
C67 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C66 C67 C68 121.8(4) . . ?
C66 C67 H67A 119.1 . . ?
C68 C67 H67A 119.1 . . ?
O13 C68 C67 117.7(4) . . ?
O13 C68 C59 122.9(4) . . ?
C67 C68 C59 119.3(4) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O24 C70 C69 111.4(4) . . ?
O24 C70 H70A 109.3 . . ?
C69 C70 H70A 109.3 . . ?
O24 C70 H70B 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C36 C71 C44 120.7(4) . . ?
C36 C71 H71A 119.7 . . ?
C44 C71 H71A 119.7 . . ?
O5 La1 O20 91.87(9) . . ?
O5 La1 O12 129.19(8) . . ?
O20 La1 O12 126.29(8) . . ?
O5 La1 O19 148.96(9) . . ?
O20 La1 O19 64.64(8) . . ?
O12 La1 O19 63.26(8) . . ?
O5 La1 O4 62.34(8) . . ?
O20 La1 O4 78.16(8) . . ?
O12 La1 O4 146.66(8) . . ?
O19 La1 O4 126.01(8) . . ?
O5 La1 O7 65.16(8) . . ?
O20 La1 O7 89.17(9) . . ?
O12 La1 O7 81.51(8) . . ?
O19 La1 O7 93.10(8) . . ?
O4 La1 O7 125.23(8) . . ?
O5 La1 O1 124.73(8) . . ?
O20 La1 O1 90.06(9) . . ?
O12 La1 O1 91.02(8) . . ?
O19 La1 O1 77.66(8) . . ?
O4 La1 O1 64.15(8) . . ?
O7 La1 O1 170.10(8) . . ?
O5 La1 O13 77.97(8) . . ?
O20 La1 O13 169.01(8) . . ?
O12 La1 O13 64.41(8) . . ?
O19 La1 O13 126.35(8) . . ?
O4 La1 O13 93.23(9) . . ?
O7 La1 O13 90.31(9) . . ?
O1 La1 O13 92.31(9) . . ?
O5 La1 Zn3 31.45(6) . . ?
O20 La1 Zn3 94.42(6) . . ?
O12 La1 Zn3 105.22(6) . . ?
O19 La1 Zn3 125.60(6) . . ?
O4 La1 Zn3 93.46(6) . . ?
O7 La1 Zn3 34.10(6) . . ?
O1 La1 Zn3 155.76(6) . . ?
O13 La1 Zn3 79.14(6) . . ?
O5 La1 Zn2 92.67(6) . . ?
O20 La1 Zn2 81.56(6) . . ?
O12 La1 Zn2 121.91(6) . . ?
O19 La1 Zn2 102.86(6) . . ?
O4 La1 Zn2 30.89(6) . . ?
O7 La1 Zn2 155.77(6) . . ?
O1 La1 Zn2 33.32(6) . . ?
O13 La1 Zn2 94.60(6) . . ?
Zn3 La1 Zn2 124.069(11) . . ?
O5 La1 Zn4 105.10(6) . . ?
O20 La1 Zn4 157.58(6) . . ?
O12 La1 Zn4 31.38(6) . . ?
O19 La1 Zn4 94.05(6) . . ?
O4 La1 Zn4 122.57(6) . . ?
O7 La1 Zn4 84.96(6) . . ?
O1 La1 Zn4 92.06(6) . . ?
O13 La1 Zn4 33.03(6) . . ?
Zn3 La1 Zn4 92.766(11) . . ?
Zn2 La1 Zn4 111.549(12) . . ?
O5 La1 Zn1 123.71(6) . . ?
O20 La1 Zn1 33.40(6) . . ?
O12 La1 Zn1 94.37(6) . . ?
O19 La1 Zn1 31.42(6) . . ?
O4 La1 Zn1 102.18(6) . . ?
O7 La1 Zn1 93.95(6) . . ?
O1 La1 Zn1 80.07(6) . . ?
O13 La1 Zn1 157.51(6) . . ?
Zn3 La1 Zn1 115.656(12) . . ?
Zn2 La1 Zn1 90.520(11) . . ?
Zn4 La1 Zn1 125.433(12) . . ?
C21 N1 O9 109.5(3) . . ?
C21 N1 Zn3 124.8(3) . . ?
O9 N1 Zn3 125.2(2) . . ?
C11 N2 O2 111.8(3) . . ?
C11 N2 Zn2 130.1(3) . . ?
O2 N2 Zn2 117.9(2) . . ?
C48 N3 O18 109.4(3) . . ?
C48 N3 Zn1 124.2(3) . . ?
O18 N3 Zn1 125.2(3) . . ?
C45 N4 O17 111.0(3) . . ?
C45 N4 Zn1 129.8(3) . . ?
O17 N4 Zn1 118.7(2) . . ?
C24 N5 O8 111.1(3) . . ?
C24 N5 Zn3 130.2(3) . . ?
O8 N5 Zn3 117.7(2) . . ?
C14 N6 O3 110.3(3) . . ?
C14 N6 Zn2 124.4(3) . . ?
O3 N6 Zn2 125.2(2) . . ?
C58 N7 O11 111.6(4) . . ?
C58 N7 Zn4 128.3(3) . . ?
O11 N7 Zn4 120.0(3) . . ?
C55 N8 O10 109.6(3) . . ?
C55 N8 Zn4 125.6(3) . . ?
O10 N8 Zn4 124.5(3) . . ?
O15 N9 O16 121.0(4) . . ?
O15 N9 O14 120.2(4) . . ?
O16 N9 O14 118.7(4) . . ?
O22' N10 O23 156.1(14) . . ?
O22 N10 O23 132.3(13) . . ?
O22 N10 O21 116.9(9) . . ?
O23 N10 O21 110.7(9) . . ?
O22' N10 O21' 101.2(14) . . ?
O23 N10 O21' 96.8(9) . . ?
C8 O1 Zn2 125.2(2) . . ?
C8 O1 La1 127.3(2) . . ?
Zn2 O1 La1 103.96(10) . . ?
C12 O2 N2 110.1(3) . . ?
N6 O3 C13 112.2(3) . . ?
C20 O4 Zn2 128.4(2) . . ?
C20 O4 La1 122.7(2) . . ?
Zn2 O4 La1 108.03(10) . . ?
C19 O5 Zn3 128.9(2) . . ?
C19 O5 La1 122.8(2) . . ?
Zn3 O5 La1 107.41(10) . . ?
Zn3 O6 H6B 109.3 . . ?
Zn3 O6 H6C 109.3 . . ?
H6B O6 H6C 109.5 . . ?
C34 O7 Zn3 127.3(2) . . ?
C34 O7 La1 121.7(2) . . ?
Zn3 O7 La1 103.28(10) . . ?
C23 O8 N5 111.6(3) . . ?
N1 O9 C22 111.1(3) . . ?
C56 O10 N8 111.1(3) . . ?
C57 O11 N7 110.8(4) . . ?
C53 O12 Zn4 129.0(2) . . ?
C53 O12 La1 121.4(2) . . ?
Zn4 O12 La1 108.05(10) . . ?
C68 O13 Zn4 125.1(2) . . ?
C68 O13 La1 127.2(2) . . ?
Zn4 O13 La1 104.73(10) . . ?
N9 O14 Zn4 110.2(3) . . ?
C46' O17 N4 113.2(3) . . ?
C46 O17 N4 113.2(3) . . ?
C47' O18 N3 115.3(6) . . ?
N3 O18 C47 110.4(4) . . ?
C54 O19 Zn1 130.2(2) . . ?
C54 O19 La1 121.5(2) . . ?
Zn1 O19 La1 107.95(10) . . ?
C44 O20 Zn1 125.3(2) . . ?
C44 O20 La1 124.4(2) . . ?
Zn1 O20 La1 105.37(11) . . ?
N10 O22 Zn1 125.7(8) . . ?
C70 O24 Zn2 128.0(3) . . ?
N10 O22' Zn1 138.2(16) . . ?
O4 Zn2 N2 129.50(12) . . ?
O4 Zn2 O24 109.62(13) . . ?
N2 Zn2 O24 120.27(14) . . ?
O4 Zn2 O1 83.74(10) . . ?
N2 Zn2 O1 85.55(11) . . ?
O24 Zn2 O1 93.95(12) . . ?
O4 Zn2 N6 89.59(11) . . ?
N2 Zn2 N6 95.24(12) . . ?
O24 Zn2 N6 92.61(13) . . ?
O1 Zn2 N6 171.90(12) . . ?
O4 Zn2 La1 41.08(7) . . ?
N2 Zn2 La1 110.95(9) . . ?
O24 Zn2 La1 107.77(9) . . ?
O1 Zn2 La1 42.72(7) . . ?
N6 Zn2 La1 130.25(9) . . ?
O5 Zn3 O6 113.02(12) . . ?
O5 Zn3 N5 128.10(12) . . ?
O6 Zn3 N5 117.44(14) . . ?
O5 Zn3 O7 83.24(10) . . ?
O6 Zn3 O7 90.74(12) . . ?
N5 Zn3 O7 84.77(11) . . ?
O5 Zn3 N1 87.25(11) . . ?
O6 Zn3 N1 97.52(14) . . ?
N5 Zn3 N1 97.33(13) . . ?
O7 Zn3 N1 169.29(12) . . ?
O5 Zn3 La1 41.15(7) . . ?
O6 Zn3 La1 110.89(10) . . ?
N5 Zn3 La1 106.68(9) . . ?
O7 Zn3 La1 42.62(7) . . ?
N1 Zn3 La1 127.20(9) . . ?
O12 Zn4 N7 124.57(13) . . ?
O12 Zn4 O13 82.80(10) . . ?
N7 Zn4 O13 84.94(12) . . ?
O12 Zn4 O14 103.94(11) . . ?
N7 Zn4 O14 130.82(13) . . ?
O13 Zn4 O14 94.37(12) . . ?
O12 Zn4 N8 87.66(12) . . ?
N7 Zn4 N8 96.06(14) . . ?
O13 Zn4 N8 169.00(13) . . ?
O14 Zn4 N8 93.24(14) . . ?
O12 Zn4 La1 40.57(7) . . ?
N7 Zn4 La1 108.94(10) . . ?
O13 Zn4 La1 42.23(7) . . ?
O14 Zn4 La1 102.45(10) . . ?
N8 Zn4 La1 127.99(10) . . ?
O19 Zn1 O22' 134.0(5) . . ?
O19 Zn1 N4 124.08(12) . . ?
O22' Zn1 N4 101.9(4) . . ?
O19 Zn1 O22 109.0(2) . . ?
N4 Zn1 O22 123.2(2) . . ?
O19 Zn1 O20 81.62(10) . . ?
O22' Zn1 O20 105.3(4) . . ?
N4 Zn1 O20 83.62(11) . . ?
O22 Zn1 O20 85.79(17) . . ?
O19 Zn1 N3 86.56(12) . . ?
O22' Zn1 N3 89.3(4) . . ?
N4 Zn1 N3 95.80(14) . . ?
O22 Zn1 N3 106.58(18) . . ?
O20 Zn1 N3 165.20(13) . . ?
O19 Zn1 La1 40.64(7) . . ?
O22' Zn1 La1 132.6(4) . . ?
N4 Zn1 La1 104.47(9) . . ?
O22 Zn1 La1 103.02(18) . . ?
O20 Zn1 La1 41.23(7) . . ?
N3 Zn1 La1 125.76(10) . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_w165_sq
_database_code_depnum_ccdc_archive 'CCDC 1894559'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H63 N10 O24 Pr Zn4 [+ solvent]'
_chemical_formula_sum            'C72 H63 N10 O24 Pr Zn4 [+ solvent]'
_chemical_formula_weight         1854.71

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'
Pr Pr -0.2180 2.8214 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.7809(7)
_cell_length_b                   23.4499(7)
_cell_length_c                   24.1484(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.736(5)
_cell_angle_gamma                90
_cell_volume                     8999.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3911
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19902
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8832
_reflns_number_gt                7274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.06P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8832
_refine_ls_number_parameters     496
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1289(2) -0.03876(13) 0.27312(13) 0.0359(7) Uani 1 1 d . . . . .
C2 C -0.13385(18) 0.02060(12) 0.26974(12) 0.0293(6) Uani 1 1 d . . . . .
C3 C -0.16625(19) 0.05101(14) 0.30754(14) 0.0392(7) Uani 1 1 d . . . . .
H3 H -0.168704 0.091455 0.305443 0.047 Uiso 1 1 calc R U . . .
C4 C -0.1944(2) 0.02334(15) 0.34740(14) 0.0444(8) Uani 1 1 d . . . . .
H4 H -0.218163 0.044971 0.371433 0.053 Uiso 1 1 calc R U . . .
C5 C -0.18915(19) -0.03618(15) 0.35393(14) 0.0419(8) Uani 1 1 d . . . . .
C6 C -0.1548(2) -0.06820(13) 0.31686(13) 0.0379(7) Uani 1 1 d . . . . .
C7 C -0.1499(2) -0.12784(14) 0.32524(16) 0.0522(10) Uani 1 1 d . . . . .
H7 H -0.125815 -0.150498 0.302128 0.063 Uiso 1 1 calc R U . . .
C8 C -0.1792(2) -0.15417(18) 0.36613(17) 0.0575(10) Uani 1 1 d . . . . .
H8 H -0.176062 -0.194462 0.370373 0.069 Uiso 1 1 calc R U . . .
C9 C -0.2126(3) -0.12221(19) 0.40033(16) 0.0629(12) Uani 1 1 d . . . . .
H9 H -0.231987 -0.140861 0.428498 0.076 Uiso 1 1 calc R U . . .
C10 C -0.2189(2) -0.06510(18) 0.39558(15) 0.0535(10) Uani 1 1 d . . . . .
H10 H -0.243142 -0.044073 0.419797 0.064 Uiso 1 1 calc R U . . .
C11 C -0.09633(19) -0.07248(13) 0.23405(13) 0.0369(7) Uani 1 1 d . . . . .
H11 H -0.077297 -0.110064 0.245941 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1135(2) -0.12523(13) 0.11260(15) 0.0456(8) Uani 1 1 d . . . . .
H12A H -0.144181 -0.151467 0.130698 0.055 Uiso 1 1 calc R U . . .
H12B H -0.082973 -0.148861 0.091995 0.055 Uiso 1 1 calc R U . . .
C13 C -0.1766(2) -0.08924(14) 0.06821(14) 0.0466(9) Uani 1 1 d . . . . .
H13A H -0.218038 -0.114677 0.040862 0.056 Uiso 1 1 calc R U . . .
H13B H -0.207399 -0.065602 0.088617 0.056 Uiso 1 1 calc R U . . .
C14 C -0.07493(19) 0.02864(13) 0.03537(13) 0.0353(7) Uani 1 1 d . U . . .
H14 H -0.080329 0.015344 -0.002826 0.042 Uiso 1 1 calc R U . . .
C15 C -0.03141(19) 0.08294(13) 0.05351(13) 0.0340(7) Uani 1 1 d . . . . .
C16 C -0.01176(18) 0.10458(12) 0.10935(12) 0.0302(6) Uani 1 1 d . . . . .
C17 C 0.03429(19) 0.15663(13) 0.12390(12) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.0563(2) 0.18691(14) 0.07959(13) 0.0377(7) Uani 1 1 d . . . . .
C19 C 0.0312(2) 0.16520(14) 0.02331(14) 0.0429(8) Uani 1 1 d . . . . .
H19 H 0.042689 0.186460 -0.006746 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0099(2) 0.11393(14) 0.00957(14) 0.0400(8) Uani 1 1 d . . . . .
H20 H -0.023828 0.099170 -0.029009 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0974(2) 0.24143(14) 0.08837(14) 0.0396(8) Uani 1 1 d . . . . .
H21 H 0.100407 0.260601 0.054428 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2046(2) 0.34876(15) 0.18210(15) 0.0443(8) Uani 1 1 d . . . . .
H22A H 0.250496 0.373041 0.177744 0.053 Uiso 1 1 calc R U . . .
H22B H 0.230224 0.320132 0.212795 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1444(2) 0.38575(14) 0.20195(16) 0.0445(8) Uani 1 1 d . . . . .
H23A H 0.176110 0.404414 0.239309 0.053 Uiso 1 1 calc R U . . .
H23B H 0.122015 0.416125 0.172589 0.053 Uiso 1 1 calc R U . . .
C24 C 0.09449(18) 0.31966(13) 0.30000(14) 0.0355(7) Uani 1 1 d . U . . .
H24 H 0.075695 0.356923 0.305026 0.043 Uiso 1 1 calc R U . . .
C25 C 0.10957(18) 0.28103(13) 0.34858(13) 0.0338(7) Uani 1 1 d . U . . .
C26 C 0.12602(18) 0.22376(12) 0.34324(13) 0.0297(6) Uani 1 1 d . . . . .
C27 C 0.15699(19) 0.18929(14) 0.39489(14) 0.0385(7) Uani 1 1 d . . . . .
H27 H 0.175974 0.151587 0.391991 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1593(2) 0.20993(15) 0.44718(14) 0.0419(8) Uani 1 1 d . . . . .
H28 H 0.180152 0.186399 0.480770 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1318(2) 0.26534(15) 0.45367(15) 0.0448(8) Uani 1 1 d . . . . .
C30 C 0.1088(2) 0.30245(14) 0.40496(14) 0.0397(8) Uani 1 1 d . . . . .
C31 C 0.0820(3) 0.35808(16) 0.41310(17) 0.0559(10) Uani 1 1 d . . . . .
H31 H 0.065550 0.384024 0.381214 0.067 Uiso 1 1 calc R U . . .
C32 C 0.0798(3) 0.37481(18) 0.4680(2) 0.0680(12) Uani 1 1 d . . . . .
H32 H 0.061168 0.412246 0.472581 0.082 Uiso 1 1 calc R U . . .
C33 C 0.1033(3) 0.33937(19) 0.51540(19) 0.0689(12) Uani 1 1 d . . . . .
H33 H 0.102198 0.352112 0.552490 0.083 Uiso 1 1 calc R U . . .
C34 C 0.1287(2) 0.28464(17) 0.50822(16) 0.0573(10) Uani 1 1 d . . . . .
H34 H 0.144457 0.259447 0.540749 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3694(4) 0.1376(3) 0.2855(3) 0.1365(19) Uani 1 1 d D . . . .
H35A H 0.366254 0.131841 0.244599 0.205 Uiso 1 1 calc R U . . .
H35B H 0.368172 0.100465 0.303865 0.205 Uiso 1 1 calc R U . . .
H35C H 0.421845 0.157381 0.306388 0.205 Uiso 1 1 calc R U . . .
C36 C 0.2984(4) 0.1715(3) 0.2877(3) 0.1365(19) Uani 1 1 d D U . . .
H36A H 0.255439 0.144224 0.291531 0.164 Uiso 1 1 calc R U . . .
H36B H 0.317725 0.193140 0.324806 0.164 Uiso 1 1 calc R U . . .
N1 N -0.09168(15) -0.05467(10) 0.18443(11) 0.0334(6) Uani 1 1 d . . . . .
N2 N -0.10571(17) -0.00183(11) 0.06616(11) 0.0398(6) Uani 1 1 d . U . . .
N3 N 0.13117(17) 0.26727(11) 0.13828(12) 0.0390(6) Uani 1 1 d . . . . .
N4 N 0.10396(16) 0.30856(11) 0.25103(11) 0.0366(6) Uani 1 1 d . . . . .
N5 N -0.29563(18) 0.02921(12) 0.12075(13) 0.0468(7) Uani 1 1 d . U . . .
O1 O -0.10844(12) 0.05121(8) 0.23110(8) 0.0322(5) Uani 1 1 d . . . . .
O2 O -0.05296(14) -0.09433(9) 0.15818(10) 0.0443(6) Uani 1 1 d . . . . .
O3 O -0.14080(16) -0.05258(9) 0.03519(9) 0.0493(6) Uani 1 1 d . . . . .
O4 O -0.03423(12) 0.08229(8) 0.15258(8) 0.0307(4) Uani 1 1 d . . . . .
O5 O 0.05473(12) 0.17376(8) 0.17955(8) 0.0304(4) Uani 1 1 d . . . . .
O6 O 0.16569(15) 0.32016(9) 0.12873(10) 0.0466(6) Uani 1 1 d . . . . .
O7 O 0.07417(13) 0.35431(9) 0.21003(10) 0.0404(5) Uani 1 1 d . . . . .
O8 O 0.11453(12) 0.19801(8) 0.29143(8) 0.0321(5) Uani 1 1 d . . . . .
O9 O -0.23794(14) 0.05454(10) 0.10771(10) 0.0471(6) Uani 1 1 d . . . . .
O10 O -0.27765(16) -0.01245(11) 0.15157(12) 0.0614(7) Uani 1 1 d . U . . .
O11 O -0.36696(17) 0.04717(13) 0.10300(14) 0.0789(9) Uani 1 1 d . . . . .
O12 O 0.25573(14) 0.21066(11) 0.24428(11) 0.0553(7) Uani 1 1 d . U . . .
H12X H 0.250014 0.213448 0.206674 0.066 Uiso 0.5 1 d R U P . .
Pr1 Pr 0.000000 0.12615(2) 0.250000 0.02633(8) Uani 1 2 d S T P . .
Zn1 Zn -0.12127(2) 0.02281(2) 0.14751(2) 0.03281(10) Uani 1 1 d . . . . .
Zn2 Zn 0.13397(2) 0.23438(2) 0.22023(2) 0.03222(10) 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
C1 C2 1.395(4) . ?
C1 C6 1.442(4) . ?
C1 C11 1.464(4) . ?
C2 O1 1.350(3) . ?
C2 C3 1.399(4) . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.424(5) . ?
C5 C10 1.430(4) . ?
C6 C7 1.412(4) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.362(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.345(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N1 1.295(4) . ?
C11 H11 0.9500 . ?
C12 O2 1.432(4) . ?
C12 C13 1.501(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.430(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.256(4) . ?
C14 C15 1.463(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 C20 1.425(4) . ?
C16 O4 1.326(3) . ?
C16 C17 1.427(4) . ?
C17 O5 1.338(3) . ?
C17 C18 1.428(4) . ?
C18 C19 1.384(4) . ?
C18 C21 1.436(4) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N3 1.305(4) . ?
C21 H21 0.9500 . ?
C22 O6 1.413(4) . ?
C22 C23 1.521(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O7 1.456(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.270(4) . ?
C24 C25 1.439(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 C30 1.455(4) . ?
C26 O8 1.346(3) . ?
C26 C27 1.436(4) . ?
C27 C28 1.341(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(5) . ?
C28 H28 0.9500 . ?
C29 C34 1.410(5) . ?
C29 C30 1.413(5) . ?
C30 C31 1.414(5) . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.4485(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O12 1.404(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N1 O2 1.398(3) . ?
N1 Zn1 2.015(2) . ?
N2 O3 1.428(3) . ?
N2 Zn1 2.143(3) . ?
N3 O6 1.419(3) . ?
N3 Zn2 2.110(3) . ?
N4 O7 1.436(3) . ?
N4 Zn2 2.018(3) . ?
N5 O10 1.206(3) . ?
N5 O11 1.210(3) . ?
N5 O9 1.259(3) . ?
O1 Zn1 2.0699(19) . ?
O1 Pr1 2.4646(19) . ?
O4 Zn1 1.9947(19) . ?
O4 Pr1 2.4605(19) . ?
O5 Zn2 1.9785(19) . ?
O5 Pr1 2.4471(19) . ?
O8 Zn2 2.0372(19) . ?
O8 Pr1 2.5097(19) . ?
O9 Zn1 2.025(2) . ?
O12 Zn2 2.015(2) . ?
O12 H12X 0.8844 . ?
Pr1 Zn1 3.5921(4) 2 ?
Pr1 Zn1 3.5921(4) . ?
Pr1 Zn2 3.6125(4) 2 ?
Pr1 Zn2 3.6126(4) . ?
Zn2 H12X 2.1331 . ?

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
C2 C1 C6 119.6(3) . . ?
C2 C1 C11 121.9(3) . . ?
C6 C1 C11 118.5(3) . . ?
O1 C2 C1 123.0(3) . . ?
O1 C2 C3 117.1(3) . . ?
C1 C2 C3 119.9(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C10 121.8(3) . . ?
C6 C5 C10 119.7(3) . . ?
C7 C6 C5 116.7(3) . . ?
C7 C6 C1 124.2(3) . . ?
C5 C6 C1 119.1(3) . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C5 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
N1 C11 C1 124.6(3) . . ?
N1 C11 H11 117.7 . . ?
C1 C11 H11 117.7 . . ?
O2 C12 C13 115.3(3) . . ?
O2 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
O2 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
O3 C13 C12 114.1(3) . . ?
O3 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
O3 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C15 125.3(3) . . ?
N2 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 C14 123.6(3) . . ?
C20 C15 C14 116.3(3) . . ?
O4 C16 C15 125.9(3) . . ?
O4 C16 C17 114.3(2) . . ?
C15 C16 C17 119.7(3) . . ?
O5 C17 C16 116.6(2) . . ?
O5 C17 C18 124.0(3) . . ?
C16 C17 C18 119.4(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C21 116.9(3) . . ?
C17 C18 C21 124.0(3) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
N3 C21 C18 126.5(3) . . ?
N3 C21 H21 116.7 . . ?
C18 C21 H21 116.7 . . ?
O6 C22 C23 113.5(3) . . ?
O6 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
O6 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
O7 C23 C22 113.7(3) . . ?
O7 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
O7 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 C25 126.1(3) . . ?
N4 C24 H24 117.0 . . ?
C25 C24 H24 117.0 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 C30 118.9(3) . . ?
C24 C25 C30 119.6(3) . . ?
O8 C26 C25 123.2(3) . . ?
O8 C26 C27 117.3(3) . . ?
C25 C26 C27 119.5(3) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C34 120.9(3) . . ?
C28 C29 C30 119.3(3) . . ?
C34 C29 C30 119.8(3) . . ?
C29 C30 C31 117.8(3) . . ?
C29 C30 C25 118.9(3) . . ?
C31 C30 C25 123.2(3) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 122.5(4) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 118.5(4) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 C35 124.1(5) . . ?
O12 C36 H36A 106.3 . . ?
C35 C36 H36A 106.3 . . ?
O12 C36 H36B 106.3 . . ?
C35 C36 H36B 106.3 . . ?
H36A C36 H36B 106.4 . . ?
C11 N1 O2 112.3(2) . . ?
C11 N1 Zn1 128.4(2) . . ?
O2 N1 Zn1 118.94(18) . . ?
C14 N2 O3 110.1(3) . . ?
C14 N2 Zn1 125.7(2) . . ?
O3 N2 Zn1 123.62(19) . . ?
C21 N3 O6 109.5(2) . . ?
C21 N3 Zn2 124.7(2) . . ?
O6 N3 Zn2 125.79(19) . . ?
C24 N4 O7 111.6(2) . . ?
C24 N4 Zn2 129.8(2) . . ?
O7 N4 Zn2 117.55(18) . . ?
O10 N5 O11 121.6(3) . . ?
O10 N5 O9 118.5(3) . . ?
O11 N5 O9 120.0(3) . . ?
C2 O1 Zn1 123.08(17) . . ?
C2 O1 Pr1 129.00(17) . . ?
Zn1 O1 Pr1 104.44(8) . . ?
N1 O2 C12 111.5(2) . . ?
N2 O3 C13 112.7(2) . . ?
C16 O4 Zn1 127.96(18) . . ?
C16 O4 Pr1 123.36(17) . . ?
Zn1 O4 Pr1 107.00(8) . . ?
C17 O5 Zn2 128.99(18) . . ?
C17 O5 Pr1 121.95(17) . . ?
Zn2 O5 Pr1 108.97(8) . . ?
C22 O6 N3 111.1(2) . . ?
N4 O7 C23 110.7(2) . . ?
C26 O8 Zn2 125.63(17) . . ?
C26 O8 Pr1 122.30(16) . . ?
Zn2 O8 Pr1 104.74(8) . . ?
N5 O9 Zn1 114.31(19) . . ?
C36 O12 Zn2 128.5(3) . . ?
C36 O12 H12X 132.5 . . ?
Zn2 O12 H12X 85.3 . . ?
O5 Pr1 O5 125.71(9) 2 . ?
O5 Pr1 O4 146.19(6) 2 . ?
O5 Pr1 O4 63.29(6) . . ?
O5 Pr1 O4 63.29(6) 2 2 ?
O5 Pr1 O4 146.19(6) . 2 ?
O4 Pr1 O4 130.59(9) . 2 ?
O5 Pr1 O1 91.97(6) 2 . ?
O5 Pr1 O1 128.04(6) . . ?
O4 Pr1 O1 65.99(6) . . ?
O4 Pr1 O1 79.10(6) 2 . ?
O5 Pr1 O1 128.04(6) 2 2 ?
O5 Pr1 O1 91.97(6) . 2 ?
O4 Pr1 O1 79.09(6) . 2 ?
O4 Pr1 O1 65.99(6) 2 2 ?
O1 Pr1 O1 89.04(9) . 2 ?
O5 Pr1 O8 63.92(6) 2 2 ?
O5 Pr1 O8 80.03(6) . 2 ?
O4 Pr1 O8 89.19(6) . 2 ?
O4 Pr1 O8 125.13(6) 2 2 ?
O1 Pr1 O8 88.83(7) . 2 ?
O1 Pr1 O8 167.92(6) 2 2 ?
O5 Pr1 O8 80.03(6) 2 . ?
O5 Pr1 O8 63.92(6) . . ?
O4 Pr1 O8 125.13(6) . . ?
O4 Pr1 O8 89.19(6) 2 . ?
O1 Pr1 O8 167.93(6) . . ?
O1 Pr1 O8 88.83(7) 2 . ?
O8 Pr1 O8 95.65(9) 2 . ?
O5 Pr1 Zn1 94.87(4) 2 2 ?
O5 Pr1 Zn1 122.05(5) . 2 ?
O4 Pr1 Zn1 106.46(5) . 2 ?
O4 Pr1 Zn1 32.08(4) 2 2 ?
O1 Pr1 Zn1 82.41(5) . 2 ?
O1 Pr1 Zn1 33.92(4) 2 2 ?
O8 Pr1 Zn1 156.84(4) 2 2 ?
O8 Pr1 Zn1 89.22(4) . 2 ?
O5 Pr1 Zn1 122.05(5) 2 . ?
O5 Pr1 Zn1 94.87(4) . . ?
O4 Pr1 Zn1 32.08(4) . . ?
O4 Pr1 Zn1 106.47(5) 2 . ?
O1 Pr1 Zn1 33.92(4) . . ?
O1 Pr1 Zn1 82.41(5) 2 . ?
O8 Pr1 Zn1 89.22(4) 2 . ?
O8 Pr1 Zn1 156.84(4) . . ?
Zn1 Pr1 Zn1 95.156(13) 2 . ?
O5 Pr1 Zn2 31.19(4) 2 2 ?
O5 Pr1 Zn2 102.38(4) . 2 ?
O4 Pr1 Zn2 120.99(5) . 2 ?
O4 Pr1 Zn2 94.16(4) 2 2 ?
O1 Pr1 Zn2 93.91(5) . 2 ?
O1 Pr1 Zn2 159.02(4) 2 2 ?
O8 Pr1 Zn2 33.05(4) 2 2 ?
O8 Pr1 Zn2 83.96(5) . 2 ?
Zn1 Pr1 Zn2 126.008(8) 2 2 ?
Zn1 Pr1 Zn2 111.099(9) . 2 ?
O5 Pr1 Zn2 102.37(4) 2 . ?
O5 Pr1 Zn2 31.19(4) . . ?
O4 Pr1 Zn2 94.16(4) . . ?
O4 Pr1 Zn2 120.99(5) 2 . ?
O1 Pr1 Zn2 159.02(4) . . ?
O1 Pr1 Zn2 93.91(5) 2 . ?
O8 Pr1 Zn2 83.96(5) 2 . ?
O8 Pr1 Zn2 33.05(4) . . ?
Zn1 Pr1 Zn2 111.099(9) 2 . ?
Zn1 Pr1 Zn2 126.007(8) . . ?
Zn2 Pr1 Zn2 90.734(12) 2 . ?
O4 Zn1 N1 122.13(9) . . ?
O4 Zn1 O9 110.45(9) . . ?
N1 Zn1 O9 127.21(10) . . ?
O4 Zn1 O1 82.56(8) . . ?
N1 Zn1 O1 85.70(9) . . ?
O9 Zn1 O1 97.27(9) . . ?
O4 Zn1 N2 86.69(9) . . ?
N1 Zn1 N2 94.43(10) . . ?
O9 Zn1 N2 92.74(10) . . ?
O1 Zn1 N2 167.33(9) . . ?
O4 Zn1 Pr1 40.92(5) . . ?
N1 Zn1 Pr1 107.39(7) . . ?
O9 Zn1 Pr1 109.06(7) . . ?
O1 Zn1 Pr1 41.64(5) . . ?
N2 Zn1 Pr1 127.21(7) . . ?
O5 Zn2 O12 113.73(10) . . ?
O5 Zn2 N4 126.50(9) . . ?
O12 Zn2 N4 118.79(11) . . ?
O5 Zn2 O8 81.60(8) . . ?
O12 Zn2 O8 93.65(9) . . ?
N4 Zn2 O8 85.60(9) . . ?
O5 Zn2 N3 89.31(9) . . ?
O12 Zn2 N3 94.94(10) . . ?
N4 Zn2 N3 95.59(10) . . ?
O8 Zn2 N3 169.44(9) . . ?
O5 Zn2 Pr1 39.84(5) . . ?
O12 Zn2 Pr1 112.77(7) . . ?
N4 Zn2 Pr1 106.70(7) . . ?
O8 Zn2 Pr1 42.21(5) . . ?
N3 Zn2 Pr1 127.99(7) . . ?
O5 Zn2 H12X 105.0 . . ?
O12 Zn2 H12X 24.4 . . ?
N4 Zn2 H12X 127.1 . . ?
O8 Zn2 H12X 115.8 . . ?
N3 Zn2 H12X 71.7 . . ?
Pr1 Zn2 H12X 121.7 . . ?

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
C6 C1 C2 O1 178.0(3) . . . . ?
C11 C1 C2 O1 -0.8(5) . . . . ?
C6 C1 C2 C3 -1.9(4) . . . . ?
C11 C1 C2 C3 179.3(3) . . . . ?
O1 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C10 -179.8(3) . . . . ?
C4 C5 C6 C7 179.4(3) . . . . ?
C10 C5 C6 C7 -2.0(5) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C10 C5 C6 C1 177.0(3) . . . . ?
C2 C1 C6 C7 -177.9(3) . . . . ?
C11 C1 C6 C7 1.0(5) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
C11 C1 C6 C5 -178.0(3) . . . . ?
C5 C6 C7 C8 1.9(5) . . . . ?
C1 C6 C7 C8 -177.1(3) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C5 -0.7(6) . . . . ?
C4 C5 C10 C9 -179.9(3) . . . . ?
C6 C5 C10 C9 1.5(5) . . . . ?
C2 C1 C11 N1 -20.1(5) . . . . ?
C6 C1 C11 N1 161.0(3) . . . . ?
O2 C12 C13 O3 63.2(4) . . . . ?
N2 C14 C15 C16 6.6(5) . . . . ?
N2 C14 C15 C20 -173.0(3) . . . . ?
C20 C15 C16 O4 174.2(3) . . . . ?
C14 C15 C16 O4 -5.3(5) . . . . ?
C20 C15 C16 C17 -3.4(4) . . . . ?
C14 C15 C16 C17 177.1(3) . . . . ?
O4 C16 C17 O5 5.2(4) . . . . ?
C15 C16 C17 O5 -176.9(3) . . . . ?
O4 C16 C17 C18 -175.2(3) . . . . ?
C15 C16 C17 C18 2.7(4) . . . . ?
O5 C17 C18 C19 -179.6(3) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
O5 C17 C18 C21 -4.9(5) . . . . ?
C16 C17 C18 C21 175.6(3) . . . . ?
C17 C18 C19 C20 -3.9(5) . . . . ?
C21 C18 C19 C20 -179.0(3) . . . . ?
C18 C19 C20 C15 3.2(5) . . . . ?
C16 C15 C20 C19 0.5(5) . . . . ?
C14 C15 C20 C19 -179.9(3) . . . . ?
C19 C18 C21 N3 -174.7(3) . . . . ?
C17 C18 C21 N3 10.5(5) . . . . ?
O6 C22 C23 O7 58.8(4) . . . . ?
N4 C24 C25 C26 -8.8(5) . . . . ?
N4 C24 C25 C30 170.3(3) . . . . ?
C24 C25 C26 O8 -12.3(4) . . . . ?
C30 C25 C26 O8 168.6(3) . . . . ?
C24 C25 C26 C27 167.7(3) . . . . ?
C30 C25 C26 C27 -11.5(4) . . . . ?
O8 C26 C27 C28 -171.1(3) . . . . ?
C25 C26 C27 C28 9.0(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C34 175.0(3) . . . . ?
C27 C28 C29 C30 -6.3(5) . . . . ?
C28 C29 C30 C31 -179.5(3) . . . . ?
C34 C29 C30 C31 -0.9(5) . . . . ?
C28 C29 C30 C25 3.5(5) . . . . ?
C34 C29 C30 C25 -177.8(3) . . . . ?
C26 C25 C30 C29 5.3(4) . . . . ?
C24 C25 C30 C29 -173.8(3) . . . . ?
C26 C25 C30 C31 -171.4(3) . . . . ?
C24 C25 C30 C31 9.4(5) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C25 C30 C31 C32 177.4(3) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C31 C32 C33 C34 -1.2(7) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C28 C29 C34 C33 178.8(4) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C1 C11 N1 O2 176.0(3) . . . . ?
C1 C11 N1 Zn1 2.9(4) . . . . ?
C15 C14 N2 O3 -178.1(3) . . . . ?
C15 C14 N2 Zn1 10.6(5) . . . . ?
C18 C21 N3 O6 179.9(3) . . . . ?
C18 C21 N3 Zn2 0.2(5) . . . . ?
C25 C24 N4 O7 173.3(3) . . . . ?
C25 C24 N4 Zn2 5.0(5) . . . . ?
C1 C2 O1 Zn1 35.0(4) . . . . ?
C3 C2 O1 Zn1 -145.1(2) . . . . ?
C1 C2 O1 Pr1 -120.5(3) . . . . ?
C3 C2 O1 Pr1 59.4(3) . . . . ?
C11 N1 O2 C12 101.4(3) . . . . ?
Zn1 N1 O2 C12 -84.7(3) . . . . ?
C13 C12 O2 N1 50.7(4) . . . . ?
C14 N2 O3 C13 179.8(3) . . . . ?
Zn1 N2 O3 C13 -8.7(3) . . . . ?
C12 C13 O3 N2 -80.4(3) . . . . ?
C15 C16 O4 Zn1 -14.5(4) . . . . ?
C17 C16 O4 Zn1 163.22(19) . . . . ?
C15 C16 O4 Pr1 -177.8(2) . . . . ?
C17 C16 O4 Pr1 -0.1(3) . . . . ?
C16 C17 O5 Zn2 167.9(2) . . . . ?
C18 C17 O5 Zn2 -11.6(4) . . . . ?
C16 C17 O5 Pr1 -8.2(3) . . . . ?
C18 C17 O5 Pr1 172.2(2) . . . . ?
C23 C22 O6 N3 -87.1(3) . . . . ?
C21 N3 O6 C22 -178.6(3) . . . . ?
Zn2 N3 O6 C22 1.0(3) . . . . ?
C24 N4 O7 C23 106.0(3) . . . . ?
Zn2 N4 O7 C23 -84.1(3) . . . . ?
C22 C23 O7 N4 56.7(4) . . . . ?
C25 C26 O8 Zn2 35.2(4) . . . . ?
C27 C26 O8 Zn2 -144.8(2) . . . . ?
C25 C26 O8 Pr1 -110.3(3) . . . . ?
C27 C26 O8 Pr1 69.8(3) . . . . ?
O10 N5 O9 Zn1 -4.7(4) . . . . ?
O11 N5 O9 Zn1 174.5(3) . . . . ?
C35 C36 O12 Zn2 150.2(5) . . . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.090



