# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Nd@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048084'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C91 H67 Cd1.33 N Nd1.67 O26, 2(C3 H7 N O)'
_chemical_formula_sum            'C97 H81 Cd1.33 N3 Nd1.67 O28'
_chemical_formula_weight         2127.13

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.785(2)
_cell_length_b                   18.275(3)
_cell_length_c                   28.066(4)
_cell_angle_alpha                104.478(3)
_cell_angle_beta                 92.048(3)
_cell_angle_gamma                107.860(3)
_cell_volume                     7405.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_F_000             2140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46281
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.755
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             32513
_reflns_number_gt                19485
_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.
 
 _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    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1719P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         32513
_refine_ls_number_parameters     1198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_ref         0.3125
_refine_ls_wR_factor_gt          0.2509
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          2.657
_refine_ls_shift/su_mean         0.015

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 -0.0554(5) 0.1857(4) 0.2407(3) 0.0386(16) Uani 1 1 d . . . . .
C1S C 0.0549(7) 0.0461(6) 0.1534(4) 0.061(2) Uani 1 1 d . . . . .
H1S H 0.0133 0.0687 0.1446 0.073 Uiso 1 1 calc R U . . .
C2 C -0.1224(5) 0.1045(4) 0.2196(3) 0.0386(16) Uani 1 1 d . . . . .
C2S C -0.0425(8) -0.0765(8) 0.0958(6) 0.111(5) Uani 1 1 d . . . . .
H2SA H -0.0379 -0.1277 0.0794 0.167 Uiso 1 1 calc R U . . .
H2SB H -0.0483 -0.0486 0.0717 0.167 Uiso 1 1 calc R U . . .
H2SC H -0.0941 -0.0838 0.1134 0.167 Uiso 1 1 calc R U . . .
C3 C -0.2006(6) 0.0934(5) 0.1915(3) 0.053(2) Uani 1 1 d . . . . .
H3 H -0.2161 0.1376 0.1891 0.064 Uiso 1 1 calc R U . . .
C3S C 0.0988(11) -0.0730(8) 0.1379(7) 0.136(6) Uani 1 1 d . . . . .
H3SA H 0.1074 -0.1029 0.1062 0.204 Uiso 1 1 calc R U . . .
H3SB H 0.0734 -0.1089 0.1573 0.204 Uiso 1 1 calc R U . . .
H3SC H 0.1556 -0.0360 0.1548 0.204 Uiso 1 1 calc R U . . .
C4 C -0.2572(5) 0.0170(4) 0.1667(3) 0.0431(17) Uani 1 1 d . . . . .
H4 H -0.3091 0.0107 0.1471 0.052 Uiso 1 1 calc R U . . .
C5 C -0.2366(5) -0.0498(5) 0.1709(3) 0.0453(19) Uani 1 1 d . . . . .
C6 C -0.1599(6) -0.0386(5) 0.2018(3) 0.049(2) Uani 1 1 d . . . . .
H6 H -0.1475 -0.0830 0.2067 0.059 Uiso 1 1 calc R U . . .
C7 C -0.1009(5) 0.0382(4) 0.2257(3) 0.0412(18) Uani 1 1 d . . . . .
H7 H -0.0487 0.0449 0.2452 0.049 Uiso 1 1 calc R U . . .
C8 C -0.2852(5) -0.1294(4) 0.1367(3) 0.0422(17) Uani 1 1 d . . . . .
C9 C -0.3009(5) -0.1351(5) 0.0868(3) 0.0446(18) Uani 1 1 d . . . . .
H9 H -0.2869 -0.0884 0.0767 0.054 Uiso 1 1 calc R U . . .
C10 C -0.3365(5) -0.2073(5) 0.0517(3) 0.0407(17) Uani 1 1 d . . . . .
C11 C -0.3610(5) -0.2786(5) 0.0664(3) 0.0446(18) Uani 1 1 d . . . . .
C12 C -0.3473(5) -0.2730(5) 0.1178(3) 0.0415(17) Uani 1 1 d . . . . .
C13 C -0.3100(5) -0.2003(5) 0.1506(3) 0.0411(17) Uani 1 1 d . . . . .
C14 C -0.3432(5) -0.2070(4) -0.0011(3) 0.0383(16) Uani 1 1 d . . . . .
C15 C -0.3839(6) -0.1584(5) -0.0170(3) 0.0471(19) Uani 1 1 d . . . . .
H15 H -0.4145 -0.1313 0.0047 0.057 Uiso 1 1 calc R U . . .
C16 C -0.3797(6) -0.1496(5) -0.0637(3) 0.052(2) Uani 1 1 d . . . . .
H16 H -0.4092 -0.1181 -0.0737 0.063 Uiso 1 1 calc R U . . .
C17 C -0.3318(5) -0.1870(5) -0.0969(3) 0.0396(16) Uani 1 1 d . . . . .
C18 C -0.2922(6) -0.2361(5) -0.0823(3) 0.0439(18) Uani 1 1 d . . . . .
H18 H -0.2608 -0.2621 -0.1041 0.053 Uiso 1 1 calc R U . . .
C19 C -0.2985(6) -0.2475(5) -0.0349(3) 0.056(2) Uani 1 1 d . . . . .
H19 H -0.2729 -0.2822 -0.0258 0.067 Uiso 1 1 calc R U . . .
C20 C -0.3264(6) -0.1746(5) -0.1466(3) 0.049(2) Uani 1 1 d . . . . .
C21 C -0.3634(9) -0.4099(6) 0.0238(4) 0.085(4) Uani 1 1 d . . . . .
H21A H -0.4004 -0.4538 0.0346 0.127 Uiso 1 1 calc R U . . .
H21B H -0.3049 -0.3897 0.0424 0.127 Uiso 1 1 calc R U . . .
H21C H -0.3583 -0.4279 -0.0108 0.127 Uiso 1 1 calc R U . . .
C22 C -0.3670(7) -0.1779(6) 0.2278(3) 0.059(2) Uani 1 1 d . . . . .
H22A H -0.3531 -0.1726 0.2624 0.088 Uiso 1 1 calc R U . . .
H22B H -0.4230 -0.2197 0.2152 0.088 Uiso 1 1 calc R U . . .
H22C H -0.3713 -0.1284 0.2238 0.088 Uiso 1 1 calc R U . . .
C23 C -0.5890(6) -0.3810(6) 0.0946(4) 0.065(3) Uani 1 1 d . . . . .
H23A H -0.6267 -0.3501 0.0902 0.098 Uiso 1 1 calc R U . . .
H23B H -0.6249 -0.4305 0.0999 0.098 Uiso 1 1 calc R U . . .
H23C H -0.5598 -0.3918 0.0655 0.098 Uiso 1 1 calc R U . . .
C24 C -0.1607(5) -0.3036(6) 0.1770(4) 0.058(2) Uani 1 1 d . . . . .
H24A H -0.1042 -0.2841 0.1650 0.088 Uiso 1 1 calc R U . . .
H24B H -0.1550 -0.3348 0.1991 0.088 Uiso 1 1 calc R U . . .
H24C H -0.1782 -0.2592 0.1944 0.088 Uiso 1 1 calc R U . . .
C25 C -0.3772(5) -0.3470(5) 0.1356(3) 0.0422(17) Uani 1 1 d . . . . .
C26 C -0.4646(5) -0.3757(5) 0.1451(3) 0.0443(18) Uani 1 1 d . . . . .
C27 C -0.4906(5) -0.4408(5) 0.1655(3) 0.0440(18) Uani 1 1 d . . . . .
C28 C -0.4277(5) -0.4730(5) 0.1762(3) 0.051(2) Uani 1 1 d . . . . .
H28 H -0.4451 -0.5151 0.1905 0.062 Uiso 1 1 calc R U . . .
C29 C -0.3385(5) -0.4468(5) 0.1669(3) 0.049(2) Uani 1 1 d . . . . .
C30 C -0.3138(5) -0.3822(5) 0.1466(3) 0.0463(19) Uani 1 1 d . . . . .
C31 C -0.5827(5) -0.4708(5) 0.1807(3) 0.0453(19) Uani 1 1 d . . . . .
C32 C -0.6290(5) -0.5527(4) 0.1648(3) 0.0399(17) Uani 1 1 d . . . . .
H32 H -0.6071 -0.5870 0.1422 0.048 Uiso 1 1 calc R U . . .
C33 C -0.7094(5) -0.5817(5) 0.1840(3) 0.0448(18) Uani 1 1 d . . . . .
H33 H -0.7427 -0.6357 0.1726 0.054 Uiso 1 1 calc R U . . .
C34 C -0.6179(5) -0.4203(5) 0.2138(3) 0.0441(18) Uani 1 1 d . . . . .
H34 H -0.5886 -0.3654 0.2227 0.053 Uiso 1 1 calc R U . . .
C35 C -0.6949(5) -0.4504(4) 0.2335(4) 0.051(2) Uani 1 1 d . . . . .
H35 H -0.7171 -0.4165 0.2563 0.061 Uiso 1 1 calc R U . . .
C36 C -0.7398(5) -0.5330(5) 0.2187(3) 0.0429(18) Uani 1 1 d . . . . .
C37 C -0.8176(5) -0.5632(4) 0.2435(3) 0.0382(17) Uani 1 1 d . . . . .
C38 C -0.2740(5) -0.4824(5) 0.1838(4) 0.051(2) Uani 1 1 d . . . . .
C39 C -0.2754(5) -0.4978(5) 0.2295(4) 0.051(2) Uani 1 1 d . . . . .
H39 H -0.3200 -0.4879 0.2484 0.061 Uiso 1 1 calc R U . . .
C40 C -0.2161(6) -0.5263(5) 0.2489(3) 0.052(2) Uani 1 1 d . . . . .
H40 H -0.2189 -0.5341 0.2803 0.062 Uiso 1 1 calc R U . . .
C41 C -0.1502(6) -0.5435(5) 0.2198(3) 0.050(2) Uani 1 1 d . . . . .
C42 C -0.1461(6) -0.5296(5) 0.1736(3) 0.052(2) Uani 1 1 d . . . . .
H42 H -0.1026 -0.5410 0.1543 0.063 Uiso 1 1 calc R U . . .
C43 C -0.2061(6) -0.4989(6) 0.1562(3) 0.057(2) Uani 1 1 d . . . . .
H43 H -0.2018 -0.4887 0.1254 0.069 Uiso 1 1 calc R U . . .
C44 C -0.0860(6) -0.5765(5) 0.2383(4) 0.050(2) Uani 1 1 d . . . . .
C45 C 0.2078(5) 0.0751(5) 0.2701(3) 0.0436(18) Uani 1 1 d . . . . .
C46 C 0.1270(6) 0.0474(4) 0.2921(3) 0.048(2) Uani 1 1 d . . . . .
C47 C 0.0959(5) 0.0937(5) 0.3263(3) 0.0424(17) Uani 1 1 d . . . . .
H47 H 0.1264 0.1484 0.3362 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0217(5) 0.0648(5) 0.3475(3) 0.0457(19) Uani 1 1 d . . . . .
H48 H 0.0019 0.0995 0.3711 0.055 Uiso 1 1 calc R U . . .
C49 C -0.0264(5) -0.0192(5) 0.3337(3) 0.0439(18) Uani 1 1 d . . . . .
C50 C 0.0083(5) -0.0687(5) 0.3001(3) 0.0475(19) Uani 1 1 d . . . . .
H50 H -0.0207 -0.1236 0.2912 0.057 Uiso 1 1 calc R U . . .
C51 C 0.0838(6) -0.0387(5) 0.2797(4) 0.054(2) Uani 1 1 d . . . . .
H51 H 0.1075 -0.0728 0.2581 0.065 Uiso 1 1 calc R U . . .
C52 C -0.1128(5) -0.0478(5) 0.3509(3) 0.0454(19) Uani 1 1 d . . . . .
C53 C -0.1795(5) -0.0111(5) 0.3449(3) 0.049(2) Uani 1 1 d . . . . .
H53 H -0.1627 0.0333 0.3326 0.059 Uiso 1 1 calc R U . . .
C54 C -0.2647(5) -0.0357(5) 0.3557(3) 0.0420(18) Uani 1 1 d . . . . .
C55 C -0.2890(5) -0.1014(5) 0.3755(3) 0.0469(19) Uani 1 1 d . . . . .
C56 C -0.2281(5) -0.1409(5) 0.3824(3) 0.0477(19) Uani 1 1 d . . . . .
C57 C -0.1414(5) -0.1125(5) 0.3714(3) 0.0431(18) Uani 1 1 d . . . . .
C58 C -0.0055(6) -0.1137(7) 0.4092(4) 0.070(3) Uani 1 1 d . . . . .
H58A H 0.0259 -0.1497 0.4129 0.106 Uiso 1 1 calc R U . . .
H58B H -0.0209 -0.0900 0.4408 0.106 Uiso 1 1 calc R U . . .
H58C H 0.0321 -0.0725 0.3965 0.106 Uiso 1 1 calc R U . . .
C59 C -0.4564(10) -0.1689(11) 0.3557(7) 0.141(7) Uani 1 1 d . . . . .
H59A H -0.4616 -0.1396 0.3323 0.211 Uiso 1 1 calc R U . . .
H59B H -0.5057 -0.1730 0.3750 0.211 Uiso 1 1 calc R U . . .
H59C H -0.4573 -0.2216 0.3382 0.211 Uiso 1 1 calc R U . . .
C60 C -0.3279(6) 0.0030(5) 0.3422(3) 0.0475(19) Uani 1 1 d . . . . .
C61 C -0.3241(5) 0.0186(5) 0.2959(3) 0.049(2) Uani 1 1 d . . . . .
H61 H -0.2811 0.0067 0.2764 0.059 Uiso 1 1 calc R U . . .
C62 C -0.3834(5) 0.0518(5) 0.2783(3) 0.051(2) Uani 1 1 d . . . . .
H62 H -0.3809 0.0597 0.2468 0.062 Uiso 1 1 calc R U . . .
C63 C -0.4468(5) 0.0732(5) 0.3079(3) 0.050(2) Uani 1 1 d . . . . .
C64 C -0.4482(6) 0.0570(6) 0.3547(3) 0.058(2) Uani 1 1 d . . . . .
H64 H -0.4905 0.0686 0.3748 0.070 Uiso 1 1 calc R U . . .
C65 C -0.3886(6) 0.0247(6) 0.3713(3) 0.058(2) Uani 1 1 d . . . . .
H65 H -0.3898 0.0174 0.4029 0.070 Uiso 1 1 calc R U . . .
C66 C -0.2909(8) -0.2980(6) 0.2847(4) 0.075(3) Uani 1 1 d . . . . .
H66A H -0.3211 -0.3043 0.2529 0.113 Uiso 1 1 calc R U . . .
H66B H -0.2765 -0.3454 0.2845 0.113 Uiso 1 1 calc R U . . .
H66C H -0.2367 -0.2530 0.2916 0.113 Uiso 1 1 calc R U . . .
C67 C -0.1887(11) -0.0955(10) 0.5094(9) 0.162(9) Uani 1 1 d . . . . .
H67A H -0.2340 -0.0803 0.4945 0.243 Uiso 1 1 calc R U . . .
H67B H -0.1376 -0.0488 0.5238 0.243 Uiso 1 1 calc R U . . .
H67C H -0.2121 -0.1200 0.5348 0.243 Uiso 1 1 calc R U . . .
C68 C -0.2590(5) -0.2157(5) 0.3985(3) 0.0455(18) Uani 1 1 d . . . . .
C69 C -0.3145(5) -0.2863(5) 0.3673(3) 0.048(2) Uani 1 1 d . . . . .
C70 C -0.3401(5) -0.3584(5) 0.3797(3) 0.052(2) Uani 1 1 d . . . . .
C71 C -0.3049(6) -0.3557(6) 0.4281(3) 0.060(3) Uani 1 1 d . . . . .
H71 H -0.3214 -0.4023 0.4383 0.073 Uiso 1 1 calc R U . . .
C72 C -0.2463(5) -0.2855(5) 0.4605(3) 0.047(2) Uani 1 1 d . . . . .
C73 C -0.2234(6) -0.2153(5) 0.4457(3) 0.054(2) Uani 1 1 d . . . . .
C74 C -0.2133(6) -0.2901(5) 0.5106(3) 0.052(2) Uani 1 1 d . . . . .
C75 C -0.1303(9) -0.2893(13) 0.5206(5) 0.144(8) Uani 1 1 d . . . . .
H75 H -0.0904 -0.2804 0.4974 0.173 Uiso 1 1 calc R U . . .
C76 C -0.1003(9) -0.3014(12) 0.5644(5) 0.139(8) Uani 1 1 d . . . . .
H76 H -0.0432 -0.3050 0.5691 0.167 Uiso 1 1 calc R U . . .
C77 C -0.1558(6) -0.3078(5) 0.6002(3) 0.0437(18) Uani 1 1 d . . . . .
C78 C -0.2343(7) -0.2964(10) 0.5931(4) 0.099(5) Uani 1 1 d . . . . .
H78 H -0.2696 -0.2936 0.6188 0.119 Uiso 1 1 calc R U . . .
C79 C -0.2647(9) -0.2887(10) 0.5475(4) 0.103(5) Uani 1 1 d . . . . .
H79 H -0.3205 -0.2826 0.5429 0.124 Uiso 1 1 calc R U . . .
C80 C -0.1274(5) -0.3200(5) 0.6477(3) 0.051(2) Uani 1 1 d . . . . .
C81 C -0.4005(6) -0.4336(5) 0.3490(3) 0.055(2) Uani 1 1 d . . . . .
C82 C -0.4836(6) -0.4393(5) 0.3247(4) 0.065(3) Uani 1 1 d . . . . .
H82 H -0.4983 -0.3936 0.3252 0.078 Uiso 1 1 calc R U . . .
C83 C -0.5426(6) -0.5146(5) 0.3000(4) 0.067(3) Uani 1 1 d . . . . .
H83 H -0.5954 -0.5174 0.2828 0.080 Uiso 1 1 calc R U . . .
C84 C -0.5285(5) -0.5834(5) 0.2994(3) 0.049(2) Uani 1 1 d . . . . .
C85 C -0.4416(6) -0.5788(6) 0.3209(4) 0.059(2) Uani 1 1 d . . . . .
H85 H -0.4256 -0.6246 0.3176 0.071 Uiso 1 1 calc R U . . .
C86 C -0.3830(5) -0.5043(5) 0.3465(3) 0.057(2) Uani 1 1 d . . . . .
H86 H -0.3292 -0.5015 0.3628 0.068 Uiso 1 1 calc R U . . .
C87 C -0.5938(5) -0.6662(5) 0.2746(3) 0.0452(19) Uani 1 1 d . . . . .
C88 C -0.5090(6) 0.1052(5) 0.2892(3) 0.051(2) Uani 1 1 d . . . . .
C90 C -0.715(2) -0.3872(15) -0.0218(12) 0.224(16) Uani 1 1 d . . . . .
H90 H -0.7561 -0.3633 -0.0084 0.269 Uiso 1 1 calc R U . . .
C91 C -0.6215(16) -0.2456(14) -0.0125(13) 0.238(15) Uani 1 1 d . . . . .
H91A H -0.5947 -0.2219 -0.0375 0.357 Uiso 1 1 calc R U . . .
H91B H -0.5796 -0.2264 0.0170 0.357 Uiso 1 1 calc R U . . .
H91C H -0.6744 -0.2315 -0.0053 0.357 Uiso 1 1 calc R U . . .
C92 C -0.5881(16) -0.3668(14) -0.0550(9) 0.207(14) Uani 1 1 d . . . . .
H92A H -0.6193 -0.4190 -0.0767 0.310 Uiso 1 1 calc R U . . .
H92B H -0.5455 -0.3707 -0.0313 0.310 Uiso 1 1 calc R U . . .
H92C H -0.5573 -0.3324 -0.0742 0.310 Uiso 1 1 calc R U . . .
C93 C 0.5877(14) 0.1509(15) 0.1454(8) 0.137(6) Uani 1 1 d . . . . .
H93 H 0.5323 0.1332 0.1567 0.165 Uiso 1 1 calc R U . . .
C94 C 0.5992(19) 0.2635(15) 0.1911(11) 0.250(18) Uani 1 1 d . . . . .
H94A H 0.6215 0.3194 0.1930 0.374 Uiso 1 1 calc R U . . .
H94B H 0.5999 0.2567 0.2239 0.374 Uiso 1 1 calc R U . . .
H94C H 0.5390 0.2409 0.1746 0.374 Uiso 1 1 calc R U . . .
C95 C 0.7302(10) 0.2553(8) 0.1420(9) 0.163(9) Uani 1 1 d . . . . .
H95A H 0.7736 0.3022 0.1636 0.244 Uiso 1 1 calc R U . . .
H95B H 0.7140 0.2666 0.1120 0.244 Uiso 1 1 calc R U . . .
H95C H 0.7552 0.2127 0.1343 0.244 Uiso 1 1 calc R U . . .
N1 N 0.0388(6) -0.0294(5) 0.1311(3) 0.070(2) Uani 1 1 d . . . . .
N2 N -0.6469(13) -0.3367(10) -0.0313(6) 0.143(6) Uani 1 1 d . . . . .
N3 N 0.6460(12) 0.2303(9) 0.1682(7) 0.142(6) Uani 1 1 d . . . . .
O1 O 0.0250(3) 0.1925(3) 0.2477(3) 0.0556(16) Uani 1 1 d . . . . .
O2 O -0.0835(4) 0.2447(3) 0.2473(2) 0.0540(15) Uani 1 1 d . . . . .
O3 O -0.0786(4) -0.5747(4) 0.2847(2) 0.0547(14) Uani 1 1 d . . . . .
O4 O -0.0354(4) -0.6025(4) 0.2110(2) 0.0571(16) Uani 1 1 d . . . . .
O5 O -0.8503(4) -0.5245(3) 0.2764(2) 0.0488(13) Uani 1 1 d . . . . .
O6 O -0.8560(3) -0.6453(3) 0.22952(19) 0.0423(13) Uani 1 1 d . . . . .
O7 O 0.2354(3) 0.1568(3) 0.2741(2) 0.0455(13) Uani 1 1 d . . . . .
O8 O 0.2540(4) 0.0371(4) 0.2482(2) 0.0559(15) Uani 1 1 d . . . . .
O9 O -0.2800(4) -0.2111(3) -0.1753(2) 0.0475(13) Uani 1 1 d . . . . .
O10 O -0.3647(4) -0.1324(4) -0.1601(2) 0.0558(15) Uani 1 1 d . . . . .
O11 O -0.6757(3) -0.6703(3) 0.26597(19) 0.0438(12) Uani 1 1 d . . . . .
O12 O -0.5612(4) -0.7225(3) 0.2649(3) 0.0600(17) Uani 1 1 d . . . . .
O13 O -0.5146(4) 0.1026(4) 0.2431(2) 0.0581(16) Uani 1 1 d . . . . .
O14 O -0.5634(4) 0.1322(4) 0.3152(2) 0.0594(16) Uani 1 1 d . . . . .
O15 O -0.0637(5) -0.3476(4) 0.6488(2) 0.0666(18) Uani 1 1 d . . . . .
O16 O -0.1677(4) -0.3015(4) 0.6838(2) 0.0587(16) Uani 1 1 d . . . . .
O17 O 0.1178(4) 0.0908(4) 0.1843(3) 0.0609(16) Uani 1 1 d . . . . .
O18 O 0.1001(4) 0.2239(4) 0.1502(2) 0.0594(16) Uani 1 1 d . . . . .
O20 O -0.5243(4) -0.3379(3) 0.1357(2) 0.0479(13) Uani 1 1 d . . . . .
O21 O -0.2264(4) -0.3517(3) 0.1365(2) 0.0527(15) Uani 1 1 d . . . . .
O22 O -0.4016(4) -0.3502(3) 0.0314(2) 0.0536(14) Uani 1 1 d . . . . .
O23 O -0.2969(4) -0.1973(3) 0.2010(2) 0.0489(14) Uani 1 1 d . . . . .
O24 O -0.3473(4) -0.2848(4) 0.3216(2) 0.0580(17) Uani 1 1 d . . . . .
O25 O -0.1647(4) -0.1457(4) 0.4760(2) 0.0642(18) Uani 1 1 d . . . . .
O26 O -0.3766(4) -0.1295(4) 0.3867(3) 0.0609(17) Uani 1 1 d . . . . .
O27 O -0.0846(4) -0.1562(3) 0.3758(2) 0.0531(15) Uani 1 1 d . . . . .
O30 O 0.6103(10) 0.1017(10) 0.1087(8) 0.207(8) Uani 1 1 d . . . . .
O31 O -0.7400(12) -0.4569(9) -0.0255(6) 0.182(6) Uani 1 1 d . . . . .
Nd1 Nd 0.17786(3) 0.23449(2) 0.23224(2) 0.03810(15) Uani 1 1 d . . . . .
Nd2 Nd -0.63065(4) 0.14893(3) 0.24110(2) 0.0494(3) Uani 0.323(11) 1 d . . P . .
Cd2 Cd -0.63065(4) 0.14893(3) 0.24110(2) 0.0494(3) Uani 0.677(11) 1 d . . P . .
Nd3 Nd 0.02574(4) 0.36105(3) 0.27778(2) 0.0485(2) Uani 0.350(11) 1 d . . P . .
Cd3 Cd 0.02574(4) 0.36105(3) 0.27778(2) 0.0485(2) Uani 0.650(11) 1 d . . P . .


_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 O1 1.240(9) . ?
C1 O2 1.262(9) . ?
C1 C2 1.491(10) . ?
C1 Nd3 2.951(7) . ?
C1S O17 1.224(11) . ?
C1S N1 1.304(12) . ?
C1S H1S 0.9300 . ?
C2 C3 1.372(10) . ?
C2 C7 1.402(10) . ?
C2S N1 1.474(15) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3 C4 1.392(11) . ?
C3 H3 0.9300 . ?
C3S N1 1.448(17) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4 C5 1.386(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(11) . ?
C5 C8 1.480(11) . ?
C6 C7 1.403(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.385(10) . ?
C8 C13 1.391(10) . ?
C9 C10 1.371(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.411(10) . ?
C10 C14 1.484(10) . ?
C11 O22 1.372(10) . ?
C11 C12 1.426(11) . ?
C12 C13 1.352(11) . ?
C12 C25 1.504(10) . ?
C13 O23 1.407(9) . ?
C14 C15 1.387(10) . ?
C14 C19 1.401(12) . ?
C15 C16 1.361(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(10) . ?
C17 C20 1.469(11) . ?
C18 C19 1.400(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O10 1.232(10) . ?
C20 O9 1.307(9) . ?
C20 Nd2 2.899(9) 2_455 ?
C21 O22 1.378(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O23 1.444(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O20 1.401(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O21 1.413(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.380(11) . ?
C25 C30 1.408(10) . ?
C26 O20 1.382(9) . ?
C26 C27 1.402(10) . ?
C27 C28 1.360(11) . ?
C27 C31 1.506(10) . ?
C28 C29 1.397(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(11) . ?
C29 C38 1.488(10) . ?
C30 O21 1.389(9) . ?
C31 C32 1.394(11) . ?
C31 C34 1.396(12) . ?
C32 C33 1.401(10) . ?
C32 H32 0.9300 . ?
C33 C36 1.354(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.461(10) . ?
C37 O5 1.245(9) . ?
C37 O6 1.380(8) . ?
C37 Nd3 2.774(7) 1_445 ?
C38 C39 1.380(12) . ?
C38 C43 1.407(12) . ?
C39 C40 1.359(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.408(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(12) . ?
C41 C44 1.467(12) . ?
C42 C43 1.372(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 O4 1.242(10) . ?
C44 O3 1.296(11) . ?
C44 Cd3 2.715(8) 1_545 ?
C44 Nd3 2.715(8) 1_545 ?
C45 O8 1.234(10) . ?
C45 O7 1.394(9) . ?
C45 C46 1.443(11) . ?
C45 Cd2 2.752(8) 1_655 ?
C45 Nd2 2.752(8) 1_655 ?
C46 C47 1.327(12) . ?
C46 C51 1.453(11) . ?
C47 C48 1.354(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.432(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(12) . ?
C49 C52 1.450(11) . ?
C50 C51 1.362(12) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.402(10) . ?
C52 C53 1.436(11) . ?
C53 C54 1.352(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.401(10) . ?
C54 C60 1.476(11) . ?
C55 O26 1.396(10) . ?
C55 C56 1.402(11) . ?
C56 C57 1.382(11) . ?
C56 C68 1.494(11) . ?
C57 O27 1.392(9) . ?
C58 O27 1.413(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O26 1.384(16) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C65 1.368(12) . ?
C60 C61 1.397(11) . ?
C61 C62 1.397(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.409(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.416(12) . ?
C63 C88 1.431(12) . ?
C64 C65 1.378(12) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O24 1.414(13) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 O25 1.294(18) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.373(11) . ?
C68 C73 1.417(11) . ?
C69 O24 1.376(9) . ?
C69 C70 1.391(11) . ?
C70 C71 1.432(11) . ?
C70 C81 1.444(12) . ?
C71 C72 1.399(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.394(11) . ?
C72 C74 1.512(10) . ?
C73 O25 1.371(10) . ?
C74 C75 1.325(14) . ?
C74 C79 1.338(14) . ?
C75 C76 1.394(14) . ?
C75 H75 0.9300 . ?
C76 C77 1.359(13) . ?
C76 H76 0.9300 . ?
C77 C78 1.333(12) . ?
C77 C80 1.483(10) . ?
C78 C79 1.406(12) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 O16 1.246(11) . ?
C80 O15 1.257(10) . ?
C80 Nd3 2.965(7) 2_556 ?
C81 C86 1.388(12) . ?
C81 C82 1.420(11) . ?
C82 C83 1.390(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.338(12) . ?
C83 H83 0.9300 . ?
C84 C85 1.449(11) . ?
C84 C87 1.517(10) . ?
C85 C86 1.384(12) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 O12 1.262(10) . ?
C87 O11 1.282(10) . ?
C88 O14 1.279(11) . ?
C88 O13 1.282(10) . ?
C88 Nd2 2.729(9) . ?
C90 O31 1.19(2) . ?
C90 N2 1.27(3) . ?
C90 H90 0.9300 . ?
C91 N2 1.53(3) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 N2 1.34(2) . ?
C92 H92A 0.9732 . ?
C92 H92B 0.9729 . ?
C92 H92C 0.9732 . ?
C93 O30 1.33(2) . ?
C93 N3 1.43(2) . ?
C93 H93 0.9300 . ?
C94 N3 1.20(2) . ?
C94 H94A 0.9676 . ?
C94 H94B 0.9678 . ?
C94 H94C 0.9675 . ?
C95 N3 1.54(2) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
O1 Nd1 2.389(5) . ?
O2 Nd3 2.227(5) . ?
O3 Cd3 2.286(6) 1_545 ?
O3 Nd3 2.286(6) 1_545 ?
O4 Cd3 2.402(5) 1_545 ?
O4 Nd3 2.402(5) 1_545 ?
O5 Cd3 2.396(6) 1_445 ?
O5 Nd3 2.396(6) 1_445 ?
O6 Cd3 2.359(5) 1_445 ?
O6 Nd3 2.359(5) 1_445 ?
O6 Nd1 2.433(5) 1_445 ?
O7 Cd2 2.369(5) 1_655 ?
O7 Nd2 2.369(5) 1_655 ?
O7 Nd1 2.402(5) . ?
O8 Cd2 2.340(5) 1_655 ?
O8 Nd2 2.340(5) 1_655 ?
O9 Nd1 2.366(6) 2 ?
O9 Nd2 2.922(5) 2_455 ?
O10 Cd2 2.213(6) 2_455 ?
O10 Nd2 2.213(6) 2_455 ?
O11 Nd1 2.413(5) 1_445 ?
O12 Cd2 2.180(5) 1_545 ?
O12 Nd2 2.180(5) 1_545 ?
O13 Nd2 2.246(5) . ?
O14 Nd2 2.430(6) . ?
O15 Cd3 2.219(6) 2_556 ?
O15 Nd3 2.219(6) 2_556 ?
O16 Nd1 2.405(6) 2_556 ?
O17 Nd1 2.493(6) . ?
O18 Nd1 2.506(6) . ?
Nd1 O9 2.366(6) 2 ?
Nd1 O16 2.405(6) 2_556 ?
Nd1 O11 2.413(5) 1_665 ?
Nd1 O6 2.433(5) 1_665 ?
Nd1 Nd2 3.8318(8) 1_655 ?
Nd1 Nd3 3.8596(8) . ?
Nd2 O12 2.180(6) 1_565 ?
Nd2 O10 2.213(6) 2_455 ?
Nd2 O8 2.340(5) 1_455 ?
Nd2 O7 2.369(5) 1_455 ?
Nd2 C45 2.752(8) 1_455 ?
Nd2 C20 2.899(9) 2_455 ?
Nd2 O9 2.921(5) 2_455 ?
Nd2 Nd1 3.8318(8) 1_455 ?
Nd3 O15 2.219(6) 2_556 ?
Nd3 O3 2.286(6) 1_565 ?
Nd3 O6 2.359(5) 1_665 ?
Nd3 O5 2.396(6) 1_665 ?
Nd3 O4 2.402(5) 1_565 ?
Nd3 C44 2.715(8) 1_565 ?
Nd3 C37 2.774(7) 1_665 ?
Nd3 C80 2.965(7) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 123.4(7) . . ?
O1 C1 C2 119.0(6) . . ?
O2 C1 C2 117.4(6) . . ?
O1 C1 Nd3 79.2(4) . . ?
O2 C1 Nd3 44.2(3) . . ?
C2 C1 Nd3 161.6(5) . . ?
O17 C1S N1 128.0(10) . . ?
O17 C1S H1S 116.0 . . ?
N1 C1S H1S 116.0 . . ?
C3 C2 C7 119.8(7) . . ?
C3 C2 C1 121.5(7) . . ?
C7 C2 C1 118.6(6) . . ?
N1 C2S H2SA 109.5 . . ?
N1 C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1 C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C3S H3SA 109.4 . . ?
N1 C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1 C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 118.5(7) . . ?
C4 C5 C8 120.3(7) . . ?
C6 C5 C8 120.3(8) . . ?
C5 C6 C7 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 118.6(7) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C13 117.3(7) . . ?
C9 C8 C5 118.3(7) . . ?
C13 C8 C5 124.2(7) . . ?
C10 C9 C8 122.3(7) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.7(7) . . ?
C9 C10 C14 117.8(7) . . ?
C11 C10 C14 122.4(7) . . ?
O22 C11 C10 119.3(7) . . ?
O22 C11 C12 122.3(7) . . ?
C10 C11 C12 118.3(7) . . ?
C13 C12 C11 119.2(7) . . ?
C13 C12 C25 120.5(7) . . ?
C11 C12 C25 120.2(7) . . ?
C12 C13 C8 123.2(7) . . ?
C12 C13 O23 117.6(6) . . ?
C8 C13 O23 119.3(7) . . ?
C15 C14 C19 117.9(7) . . ?
C15 C14 C10 120.9(7) . . ?
C19 C14 C10 120.7(7) . . ?
C16 C15 C14 121.1(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.4(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 118.5(7) . . ?
C18 C17 C20 121.4(7) . . ?
C16 C17 C20 120.1(7) . . ?
C17 C18 C19 120.5(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.5(7) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O10 C20 O9 122.4(8) . . ?
O10 C20 C17 121.2(7) . . ?
O9 C20 C17 116.4(8) . . ?
O10 C20 Nd2 45.3(4) . 2_455 ?
O9 C20 Nd2 78.0(4) . 2_455 ?
C17 C20 Nd2 162.9(6) . 2_455 ?
O22 C21 H21A 109.5 . . ?
O22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O23 C22 H22A 109.5 . . ?
O23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O20 C23 H23A 109.5 . . ?
O20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O21 C24 H24A 109.5 . . ?
O21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.4(7) . . ?
C26 C25 C12 119.8(7) . . ?
C30 C25 C12 119.6(7) . . ?
C25 C26 O20 118.9(6) . . ?
C25 C26 C27 119.8(7) . . ?
O20 C26 C27 121.2(7) . . ?
C28 C27 C26 118.5(7) . . ?
C28 C27 C31 118.7(7) . . ?
C26 C27 C31 122.5(7) . . ?
C27 C28 C29 124.2(7) . . ?
C27 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C30 C29 C28 116.7(7) . . ?
C30 C29 C38 123.7(7) . . ?
C28 C29 C38 119.3(7) . . ?
O21 C30 C29 120.7(7) . . ?
O21 C30 C25 118.8(6) . . ?
C29 C30 C25 120.5(7) . . ?
C32 C31 C34 120.0(7) . . ?
C32 C31 C27 118.1(7) . . ?
C34 C31 C27 121.6(7) . . ?
C31 C32 C33 117.9(7) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C36 C33 C32 121.6(7) . . ?
C36 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C31 121.0(7) . . ?
C35 C34 H34 119.5 . . ?
C31 C34 H34 119.5 . . ?
C34 C35 C36 118.9(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C33 C36 C35 120.4(7) . . ?
C33 C36 C37 122.5(7) . . ?
C35 C36 C37 117.1(8) . . ?
O5 C37 O6 117.3(6) . . ?
O5 C37 C36 128.1(7) . . ?
O6 C37 C36 114.5(7) . . ?
O5 C37 Nd3 59.5(4) . 1_445 ?
O6 C37 Nd3 58.2(3) . 1_445 ?
C36 C37 Nd3 171.5(6) . 1_445 ?
C39 C38 C43 116.0(7) . . ?
C39 C38 C29 120.6(8) . . ?
C43 C38 C29 123.3(7) . . ?
C40 C39 C38 124.4(8) . . ?
C40 C39 H39 117.8 . . ?
C38 C39 H39 117.8 . . ?
C39 C40 C41 117.9(8) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 C44 119.9(8) . . ?
C40 C41 C44 120.2(8) . . ?
C43 C42 C41 120.0(9) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 121.7(8) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?
O4 C44 O3 119.1(8) . . ?
O4 C44 C41 121.6(8) . . ?
O3 C44 C41 119.2(8) . . ?
O4 C44 Cd3 62.2(4) . 1_545 ?
O3 C44 Cd3 57.1(4) . 1_545 ?
C41 C44 Cd3 176.0(7) . 1_545 ?
O4 C44 Nd3 62.2(4) . 1_545 ?
O3 C44 Nd3 57.1(4) . 1_545 ?
C41 C44 Nd3 176.0(7) . 1_545 ?
Cd3 C44 Nd3 0.0 1_545 1_545 ?
O8 C45 O7 116.7(7) . . ?
O8 C45 C46 129.5(7) . . ?
O7 C45 C46 113.8(7) . . ?
O8 C45 Cd2 57.8(4) . 1_655 ?
O7 C45 Cd2 59.4(3) . 1_655 ?
C46 C45 Cd2 170.9(6) . 1_655 ?
O8 C45 Nd2 57.8(4) . 1_655 ?
O7 C45 Nd2 59.4(3) . 1_655 ?
C46 C45 Nd2 170.9(6) . 1_655 ?
Cd2 C45 Nd2 0.0 1_655 1_655 ?
C47 C46 C45 124.7(7) . . ?
C47 C46 C51 118.6(8) . . ?
C45 C46 C51 116.2(8) . . ?
C46 C47 C48 122.9(8) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C49 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 117.6(7) . . ?
C50 C49 C52 122.9(7) . . ?
C48 C49 C52 119.2(8) . . ?
C51 C50 C49 121.5(8) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C46 119.1(8) . . ?
C50 C51 H51 120.5 . . ?
C46 C51 H51 120.5 . . ?
C57 C52 C53 114.4(7) . . ?
C57 C52 C49 126.1(7) . . ?
C53 C52 C49 119.5(6) . . ?
C54 C53 C52 125.5(7) . . ?
C54 C53 H53 117.2 . . ?
C52 C53 H53 117.2 . . ?
C53 C54 C55 117.0(7) . . ?
C53 C54 C60 118.7(7) . . ?
C55 C54 C60 124.1(7) . . ?
O26 C55 C54 119.1(7) . . ?
O26 C55 C56 119.8(7) . . ?
C54 C55 C56 121.1(7) . . ?
C57 C56 C55 119.5(7) . . ?
C57 C56 C68 120.8(7) . . ?
C55 C56 C68 119.7(7) . . ?
C56 C57 O27 117.7(6) . . ?
C56 C57 C52 122.4(7) . . ?
O27 C57 C52 119.5(7) . . ?
O27 C58 H58A 109.5 . . ?
O27 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O27 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O26 C59 H59A 109.5 . . ?
O26 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O26 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 118.2(7) . . ?
C65 C60 C54 125.2(7) . . ?
C61 C60 C54 116.5(7) . . ?
C60 C61 C62 121.5(8) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 120.4(8) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C64 116.4(8) . . ?
C62 C63 C88 120.3(8) . . ?
C64 C63 C88 123.2(8) . . ?
C65 C64 C63 122.0(8) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C60 C65 C64 121.3(8) . . ?
C60 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
O24 C66 H66A 109.5 . . ?
O24 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O24 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O25 C67 H67A 109.4 . . ?
O25 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O25 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 119.2(7) . . ?
C69 C68 C56 121.8(7) . . ?
C73 C68 C56 118.8(7) . . ?
C68 C69 O24 117.8(7) . . ?
C68 C69 C70 123.6(7) . . ?
O24 C69 C70 118.6(7) . . ?
C69 C70 C71 115.9(7) . . ?
C69 C70 C81 125.8(7) . . ?
C71 C70 C81 118.2(7) . . ?
C72 C71 C70 122.3(7) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C73 C72 C71 118.8(7) . . ?
C73 C72 C74 123.7(7) . . ?
C71 C72 C74 117.5(7) . . ?
O25 C73 C72 120.6(7) . . ?
O25 C73 C68 119.2(7) . . ?
C72 C73 C68 120.1(7) . . ?
C75 C74 C79 117.7(9) . . ?
C75 C74 C72 121.2(9) . . ?
C79 C74 C72 120.8(8) . . ?
C74 C75 C76 122.7(11) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C77 C76 C75 118.9(10) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.5 . . ?
C78 C77 C76 118.1(8) . . ?
C78 C77 C80 120.3(8) . . ?
C76 C77 C80 121.4(8) . . ?
C77 C78 C79 121.4(9) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?
C74 C79 C78 120.0(10) . . ?
C74 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
O16 C80 O15 124.7(7) . . ?
O16 C80 C77 117.7(7) . . ?
O15 C80 C77 117.6(8) . . ?
O16 C80 Nd3 81.7(4) . 2_556 ?
O15 C80 Nd3 43.0(4) . 2_556 ?
C77 C80 Nd3 160.6(7) . 2_556 ?
C86 C81 C82 117.5(8) . . ?
C86 C81 C70 120.4(7) . . ?
C82 C81 C70 121.7(8) . . ?
C83 C82 C81 118.6(8) . . ?
C83 C82 H82 120.7 . . ?
C81 C82 H82 120.7 . . ?
C84 C83 C82 124.4(8) . . ?
C84 C83 H83 117.8 . . ?
C82 C83 H83 117.8 . . ?
C83 C84 C85 117.6(8) . . ?
C83 C84 C87 125.2(7) . . ?
C85 C84 C87 117.0(7) . . ?
C86 C85 C84 118.1(9) . . ?
C86 C85 H85 120.9 . . ?
C84 C85 H85 120.9 . . ?
C85 C86 C81 123.1(8) . . ?
C85 C86 H86 118.4 . . ?
C81 C86 H86 118.4 . . ?
O12 C87 O11 127.9(7) . . ?
O12 C87 C84 116.3(7) . . ?
O11 C87 C84 115.7(8) . . ?
O14 C88 O13 117.6(8) . . ?
O14 C88 C63 123.9(8) . . ?
O13 C88 C63 118.4(8) . . ?
O14 C88 Nd2 62.9(4) . . ?
O13 C88 Nd2 54.7(4) . . ?
C63 C88 Nd2 171.6(7) . . ?
O31 C90 N2 137(3) . . ?
O31 C90 H90 111.5 . . ?
N2 C90 H90 111.5 . . ?
N2 C91 H91A 109.4 . . ?
N2 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N2 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N2 C92 H92A 111.1 . . ?
N2 C92 H92B 110.8 . . ?
H92A C92 H92B 108.0 . . ?
N2 C92 H92C 111.0 . . ?
H92A C92 H92C 107.9 . . ?
H92B C92 H92C 107.9 . . ?
O30 C93 N3 121.7(19) . . ?
O30 C93 H93 119.1 . . ?
N3 C93 H93 119.1 . . ?
N3 C94 H94A 110.5 . . ?
N3 C94 H94B 110.7 . . ?
H94A C94 H94B 108.5 . . ?
N3 C94 H94C 110.2 . . ?
H94A C94 H94C 108.5 . . ?
H94B C94 H94C 108.4 . . ?
N3 C95 H95A 109.5 . . ?
N3 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N3 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C1S N1 C3S 123.5(10) . . ?
C1S N1 C2S 121.6(10) . . ?
C3S N1 C2S 114.9(10) . . ?
C90 N2 C92 116(2) . . ?
C90 N2 C91 126(2) . . ?
C92 N2 C91 118(2) . . ?
C94 N3 C93 105(2) . . ?
C94 N3 C95 136.0(18) . . ?
C93 N3 C95 113.7(15) . . ?
C1 O1 Nd1 153.7(6) . . ?
C1 O2 Nd3 112.5(5) . . ?
C44 O3 Cd3 94.5(5) . 1_545 ?
C44 O3 Nd3 94.5(5) . 1_545 ?
Cd3 O3 Nd3 0.0 1_545 1_545 ?
C44 O4 Cd3 90.6(5) . 1_545 ?
C44 O4 Nd3 90.6(5) . 1_545 ?
Cd3 O4 Nd3 0.0 1_545 1_545 ?
C37 O5 Cd3 93.9(4) . 1_445 ?
C37 O5 Nd3 93.9(4) . 1_445 ?
Cd3 O5 Nd3 0.0 1_445 1_445 ?
C37 O6 Cd3 91.9(4) . 1_445 ?
C37 O6 Nd3 91.9(4) . 1_445 ?
Cd3 O6 Nd3 0.0 1_445 1_445 ?
C37 O6 Nd1 140.9(4) . 1_445 ?
Cd3 O6 Nd1 107.29(18) 1_445 1_445 ?
Nd3 O6 Nd1 107.29(18) 1_445 1_445 ?
C45 O7 Cd2 90.2(4) . 1_655 ?
C45 O7 Nd2 90.2(4) . 1_655 ?
Cd2 O7 Nd2 0.0 1_655 1_655 ?
C45 O7 Nd1 132.0(5) . . ?
Cd2 O7 Nd1 106.85(18) 1_655 . ?
Nd2 O7 Nd1 106.85(18) 1_655 . ?
C45 O8 Cd2 95.7(5) . 1_655 ?
C45 O8 Nd2 95.7(5) . 1_655 ?
Cd2 O8 Nd2 0.0 1_655 1_655 ?
C20 O9 Nd1 160.7(5) . 2 ?
C20 O9 Nd2 76.1(5) . 2_455 ?
Nd1 O9 Nd2 92.27(17) 2 2_455 ?
C20 O10 Cd2 111.4(5) . 2_455 ?
C20 O10 Nd2 111.4(5) . 2_455 ?
Cd2 O10 Nd2 0.0 2_455 2_455 ?
C87 O11 Nd1 141.4(5) . 1_445 ?
C87 O12 Cd2 129.0(5) . 1_545 ?
C87 O12 Nd2 129.0(5) . 1_545 ?
Cd2 O12 Nd2 0.0 1_545 1_545 ?
C88 O13 Nd2 97.6(5) . . ?
C88 O14 Nd2 89.1(5) . . ?
C80 O15 Cd3 114.2(6) . 2_556 ?
C80 O15 Nd3 114.2(6) . 2_556 ?
Cd3 O15 Nd3 0.0 2_556 2_556 ?
C80 O16 Nd1 154.7(5) . 2_556 ?
C1S O17 Nd1 138.9(6) . . ?
C26 O20 C23 114.8(7) . . ?
C30 O21 C24 117.6(7) . . ?
C11 O22 C21 120.3(8) . . ?
C13 O23 C22 112.2(6) . . ?
C69 O24 C66 113.3(7) . . ?
C67 O25 C73 123.9(10) . . ?
C59 O26 C55 130.2(10) . . ?
C57 O27 C58 115.0(7) . . ?
O9 Nd1 O1 144.8(2) 2 . ?
O9 Nd1 O7 84.38(17) 2 . ?
O1 Nd1 O7 99.62(19) . . ?
O9 Nd1 O16 143.55(19) 2 2_556 ?
O1 Nd1 O16 71.0(2) . 2_556 ?
O7 Nd1 O16 81.2(2) . 2_556 ?
O9 Nd1 O11 71.76(19) 2 1_665 ?
O1 Nd1 O11 143.5(2) . 1_665 ?
O7 Nd1 O11 80.48(17) . 1_665 ?
O16 Nd1 O11 72.92(19) 2_556 1_665 ?
O9 Nd1 O6 110.24(17) 2 1_665 ?
O1 Nd1 O6 81.90(17) . 1_665 ?
O7 Nd1 O6 152.56(19) . 1_665 ?
O16 Nd1 O6 73.3(2) 2_556 1_665 ?
O11 Nd1 O6 82.36(17) 1_665 1_665 ?
O9 Nd1 O17 72.8(2) 2 . ?
O1 Nd1 O17 75.6(2) . . ?
O7 Nd1 O17 70.7(2) . . ?
O16 Nd1 O17 131.5(2) 2_556 . ?
O11 Nd1 O17 135.9(2) 1_665 . ?
O6 Nd1 O17 135.01(19) 1_665 . ?
O9 Nd1 O18 75.77(19) 2 . ?
O1 Nd1 O18 79.7(2) . . ?
O7 Nd1 O18 140.8(2) . . ?
O16 Nd1 O18 132.9(2) 2_556 . ?
O11 Nd1 O18 122.89(19) 1_665 . ?
O6 Nd1 O18 66.64(19) 1_665 . ?
O17 Nd1 O18 71.2(2) . . ?
O9 Nd1 Nd2 49.63(12) 2 1_655 ?
O1 Nd1 Nd2 132.96(14) . 1_655 ?
O7 Nd1 Nd2 36.27(12) . 1_655 ?
O16 Nd1 Nd2 105.33(14) 2_556 1_655 ?
O11 Nd1 Nd2 63.43(13) 1_665 1_655 ?
O6 Nd1 Nd2 143.73(11) 1_665 1_655 ?
O17 Nd1 Nd2 73.73(14) . 1_655 ?
O18 Nd1 Nd2 121.52(14) . 1_655 ?
O9 Nd1 Nd3 145.31(12) 2 . ?
O1 Nd1 Nd3 50.53(13) . . ?
O7 Nd1 Nd3 128.87(13) . . ?
O16 Nd1 Nd3 52.09(14) 2_556 . ?
O11 Nd1 Nd3 101.15(14) 1_665 . ?
O6 Nd1 Nd3 35.71(11) 1_665 . ?
O17 Nd1 Nd3 122.93(14) . . ?
O18 Nd1 Nd3 80.85(14) . . ?
Nd2 Nd1 Nd3 156.995(17) 1_655 . ?
O12 Nd2 O10 98.1(2) 1_565 2_455 ?
O12 Nd2 O13 100.8(2) 1_565 . ?
O10 Nd2 O13 92.2(2) 2_455 . ?
O12 Nd2 O8 149.7(3) 1_565 1_455 ?
O10 Nd2 O8 103.5(2) 2_455 1_455 ?
O13 Nd2 O8 99.4(2) . 1_455 ?
O12 Nd2 O7 94.9(2) 1_565 1_455 ?
O10 Nd2 O7 114.9(2) 2_455 1_455 ?
O13 Nd2 O7 146.45(19) . 1_455 ?
O8 Nd2 O7 56.8(2) 1_455 1_455 ?
O12 Nd2 O14 91.1(2) 1_565 . ?
O10 Nd2 O14 147.8(2) 2_455 . ?
O13 Nd2 O14 55.7(2) . . ?
O8 Nd2 O14 81.8(2) 1_455 . ?
O7 Nd2 O14 94.9(2) 1_455 . ?
O12 Nd2 C88 97.2(2) 1_565 . ?
O10 Nd2 C88 119.9(2) 2_455 . ?
O13 Nd2 C88 27.8(2) . . ?
O8 Nd2 C88 90.3(2) 1_455 . ?
O7 Nd2 C88 121.2(2) 1_455 . ?
O14 Nd2 C88 28.0(2) . . ?
O12 Nd2 C45 124.0(3) 1_565 1_455 ?
O10 Nd2 C45 113.5(2) 2_455 1_455 ?
O13 Nd2 C45 121.6(2) . 1_455 ?
O8 Nd2 C45 26.5(2) 1_455 1_455 ?
O7 Nd2 C45 30.4(2) 1_455 1_455 ?
O14 Nd2 C45 85.5(2) . 1_455 ?
C88 Nd2 C45 104.4(2) . 1_455 ?
O12 Nd2 C20 85.3(2) 1_565 2_455 ?
O10 Nd2 C20 23.3(2) 2_455 2_455 ?
O13 Nd2 C20 113.7(2) . 2_455 ?
O8 Nd2 C20 106.8(2) 1_455 2_455 ?
O7 Nd2 C20 96.8(2) 1_455 2_455 ?
O14 Nd2 C20 168.0(2) . 2_455 ?
C88 Nd2 C20 141.3(3) . 2_455 ?
C45 Nd2 C20 105.9(2) 1_455 2_455 ?
O12 Nd2 O9 76.1(2) 1_565 2_455 ?
O10 Nd2 O9 49.01(19) 2_455 2_455 ?
O13 Nd2 O9 138.84(19) . 2_455 ?
O8 Nd2 O9 102.52(18) 1_455 2_455 ?
O7 Nd2 O9 73.69(17) 1_455 2_455 ?
O14 Nd2 O9 161.77(19) . 2_455 ?
C88 Nd2 O9 164.5(2) . 2_455 ?
C45 Nd2 O9 90.8(2) 1_455 2_455 ?
C20 Nd2 O9 25.95(19) 2_455 2_455 ?
O12 Nd2 Nd1 77.46(17) 1_565 1_455 ?
O10 Nd2 Nd1 85.30(15) 2_455 1_455 ?
O13 Nd2 Nd1 176.66(15) . 1_455 ?
O8 Nd2 Nd1 83.36(15) 1_455 1_455 ?
O7 Nd2 Nd1 36.87(12) 1_455 1_455 ?
O14 Nd2 Nd1 126.91(15) . 1_455 ?
C88 Nd2 Nd1 154.8(2) . 1_455 ?
C45 Nd2 Nd1 61.50(17) 1_455 1_455 ?
C20 Nd2 Nd1 63.41(16) 2_455 1_455 ?
O9 Nd2 Nd1 38.10(11) 2_455 1_455 ?
O15 Nd3 O2 99.6(2) 2_556 . ?
O15 Nd3 O3 109.5(2) 2_556 1_565 ?
O2 Nd3 O3 89.5(2) . 1_565 ?
O15 Nd3 O6 108.0(2) 2_556 1_665 ?
O2 Nd3 O6 105.8(2) . 1_665 ?
O3 Nd3 O6 136.25(19) 1_565 1_665 ?
O15 Nd3 O5 99.6(2) 2_556 1_665 ?
O2 Nd3 O5 157.3(2) . 1_665 ?
O3 Nd3 O5 95.6(2) 1_565 1_665 ?
O6 Nd3 O5 56.3(2) 1_665 1_665 ?
O15 Nd3 O4 164.8(2) 2_556 1_565 ?
O2 Nd3 O4 83.8(2) . 1_565 ?
O3 Nd3 O4 55.6(2) 1_565 1_565 ?
O6 Nd3 O4 85.03(19) 1_665 1_565 ?
O5 Nd3 O4 80.9(2) 1_665 1_565 ?
O15 Nd3 C44 137.9(3) 2_556 1_565 ?
O2 Nd3 C44 84.8(2) . 1_565 ?
O3 Nd3 C44 28.4(2) 1_565 1_565 ?
O6 Nd3 C44 111.0(2) 1_665 1_565 ?
O5 Nd3 C44 89.2(2) 1_665 1_565 ?
O4 Nd3 C44 27.2(2) 1_565 1_565 ?
O15 Nd3 C37 107.4(2) 2_556 1_665 ?
O2 Nd3 C37 133.3(2) . 1_665 ?
O3 Nd3 C37 115.0(2) 1_565 1_665 ?
O6 Nd3 C37 29.8(2) 1_665 1_665 ?
O5 Nd3 C37 26.6(2) 1_665 1_665 ?
O4 Nd3 C37 79.8(2) 1_565 1_665 ?
C44 Nd3 C37 98.7(2) 1_565 1_665 ?
O15 Nd3 C1 89.4(2) 2_556 . ?
O2 Nd3 C1 23.3(2) . . ?
O3 Nd3 C1 112.7(2) 1_565 . ?
O6 Nd3 C1 89.4(2) 1_665 . ?
O5 Nd3 C1 145.7(2) 1_665 . ?
O4 Nd3 C1 98.8(2) 1_565 . ?
C44 Nd3 C1 106.2(2) 1_565 . ?
C37 Nd3 C1 119.2(2) 1_665 . ?
O15 Nd3 C80 22.7(3) 2_556 2_556 ?
O2 Nd3 C80 100.3(2) . 2_556 ?
O3 Nd3 C80 132.0(2) 1_565 2_556 ?
O6 Nd3 C80 86.1(2) 1_665 2_556 ?
O5 Nd3 C80 92.7(2) 1_665 2_556 ?
O4 Nd3 C80 170.9(2) 1_565 2_556 ?
C44 Nd3 C80 160.3(3) 1_565 2_556 ?
C37 Nd3 C80 91.6(2) 1_665 2_556 ?
C1 Nd3 C80 82.9(2) . 2_556 ?
O15 Nd3 Nd1 83.66(18) 2_556 . ?
O2 Nd3 Nd1 83.11(16) . . ?
O3 Nd3 Nd1 165.92(16) 1_565 . ?
O6 Nd3 Nd1 37.00(12) 1_665 . ?
O5 Nd3 Nd1 86.92(14) 1_665 . ?
O4 Nd3 Nd1 111.46(15) 1_565 . ?
C44 Nd3 Nd1 138.2(2) 1_565 . ?
C37 Nd3 Nd1 63.48(15) 1_665 . ?
C1 Nd3 Nd1 61.00(14) . . ?
C80 Nd3 Nd1 61.5(2) 2_556 . ?

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
O1 C1 C2 C3 -151.3(8) . . . . ?
O2 C1 C2 C3 24.2(11) . . . . ?
Nd3 C1 C2 C3 22(2) . . . . ?
O1 C1 C2 C7 23.8(11) . . . . ?
O2 C1 C2 C7 -160.7(7) . . . . ?
Nd3 C1 C2 C7 -162.8(13) . . . . ?
C7 C2 C3 C4 -3.5(13) . . . . ?
C1 C2 C3 C4 171.5(8) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
C3 C4 C5 C6 2.2(12) . . . . ?
C3 C4 C5 C8 -166.9(8) . . . . ?
C4 C5 C6 C7 -4.3(12) . . . . ?
C8 C5 C6 C7 164.7(7) . . . . ?
C3 C2 C7 C6 1.3(12) . . . . ?
C1 C2 C7 C6 -173.8(7) . . . . ?
C5 C6 C7 C2 2.6(12) . . . . ?
C4 C5 C8 C9 43.1(11) . . . . ?
C6 C5 C8 C9 -125.8(9) . . . . ?
C4 C5 C8 C13 -142.3(8) . . . . ?
C6 C5 C8 C13 48.9(12) . . . . ?
C13 C8 C9 C10 -2.3(12) . . . . ?
C5 C8 C9 C10 172.7(8) . . . . ?
C8 C9 C10 C11 2.1(12) . . . . ?
C8 C9 C10 C14 -174.7(7) . . . . ?
C9 C10 C11 O22 176.0(7) . . . . ?
C14 C10 C11 O22 -7.4(11) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C14 C10 C11 C12 176.5(7) . . . . ?
O22 C11 C12 C13 -177.4(7) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
O22 C11 C12 C25 0.4(12) . . . . ?
C10 C11 C12 C25 176.5(7) . . . . ?
C11 C12 C13 C8 1.1(12) . . . . ?
C25 C12 C13 C8 -176.7(7) . . . . ?
C11 C12 C13 O23 -179.4(7) . . . . ?
C25 C12 C13 O23 2.8(11) . . . . ?
C9 C8 C13 C12 0.7(12) . . . . ?
C5 C8 C13 C12 -174.0(8) . . . . ?
C9 C8 C13 O23 -178.8(7) . . . . ?
C5 C8 C13 O23 6.5(12) . . . . ?
C9 C10 C14 C15 -51.7(10) . . . . ?
C11 C10 C14 C15 131.5(8) . . . . ?
C9 C10 C14 C19 119.8(9) . . . . ?
C11 C10 C14 C19 -57.0(11) . . . . ?
C19 C14 C15 C16 -0.7(12) . . . . ?
C10 C14 C15 C16 171.0(7) . . . . ?
C14 C15 C16 C17 -2.2(13) . . . . ?
C15 C16 C17 C18 3.0(13) . . . . ?
C15 C16 C17 C20 -178.3(8) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
C20 C17 C18 C19 -179.6(8) . . . . ?
C17 C18 C19 C14 -2.0(13) . . . . ?
C15 C14 C19 C18 2.7(12) . . . . ?
C10 C14 C19 C18 -169.0(7) . . . . ?
C18 C17 C20 O10 177.6(8) . . . . ?
C16 C17 C20 O10 -1.1(12) . . . . ?
C18 C17 C20 O9 -1.7(12) . . . . ?
C16 C17 C20 O9 179.5(7) . . . . ?
C18 C17 C20 Nd2 143.9(16) . . . 2_455 ?
C16 C17 C20 Nd2 -35(2) . . . 2_455 ?
C13 C12 C25 C26 92.6(10) . . . . ?
C11 C12 C25 C26 -85.2(10) . . . . ?
C13 C12 C25 C30 -81.6(10) . . . . ?
C11 C12 C25 C30 100.7(9) . . . . ?
C30 C25 C26 O20 177.5(8) . . . . ?
C12 C25 C26 O20 3.3(12) . . . . ?
C30 C25 C26 C27 -0.7(13) . . . . ?
C12 C25 C26 C27 -174.8(8) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
O20 C26 C27 C28 -176.8(8) . . . . ?
C25 C26 C27 C31 174.9(8) . . . . ?
O20 C26 C27 C31 -3.1(13) . . . . ?
C26 C27 C28 C29 -1.8(14) . . . . ?
C31 C27 C28 C29 -175.7(8) . . . . ?
C27 C28 C29 C30 1.7(14) . . . . ?
C27 C28 C29 C38 175.2(9) . . . . ?
C28 C29 C30 O21 179.5(8) . . . . ?
C38 C29 C30 O21 6.2(14) . . . . ?
C28 C29 C30 C25 -1.0(13) . . . . ?
C38 C29 C30 C25 -174.2(8) . . . . ?
C26 C25 C30 O21 -179.9(8) . . . . ?
C12 C25 C30 O21 -5.8(12) . . . . ?
C26 C25 C30 C29 0.6(13) . . . . ?
C12 C25 C30 C29 174.7(8) . . . . ?
C28 C27 C31 C32 -54.8(11) . . . . ?
C26 C27 C31 C32 131.6(9) . . . . ?
C28 C27 C31 C34 118.7(9) . . . . ?
C26 C27 C31 C34 -55.0(12) . . . . ?
C34 C31 C32 C33 -1.4(11) . . . . ?
C27 C31 C32 C33 172.2(7) . . . . ?
C31 C32 C33 C36 -3.2(11) . . . . ?
C32 C31 C34 C35 3.9(12) . . . . ?
C27 C31 C34 C35 -169.4(7) . . . . ?
C31 C34 C35 C36 -1.9(12) . . . . ?
C32 C33 C36 C35 5.3(12) . . . . ?
C32 C33 C36 C37 -172.6(7) . . . . ?
C34 C35 C36 C33 -2.7(12) . . . . ?
C34 C35 C36 C37 175.3(7) . . . . ?
C33 C36 C37 O5 178.4(8) . . . . ?
C35 C36 C37 O5 0.5(12) . . . . ?
C33 C36 C37 O6 1.5(11) . . . . ?
C35 C36 C37 O6 -176.4(6) . . . . ?
C30 C29 C38 C39 132.1(10) . . . . ?
C28 C29 C38 C39 -41.0(13) . . . . ?
C30 C29 C38 C43 -44.7(14) . . . . ?
C28 C29 C38 C43 142.2(10) . . . . ?
C43 C38 C39 C40 0.6(14) . . . . ?
C29 C38 C39 C40 -176.4(8) . . . . ?
C38 C39 C40 C41 -1.9(14) . . . . ?
C39 C40 C41 C42 1.5(13) . . . . ?
C39 C40 C41 C44 -178.3(8) . . . . ?
C40 C41 C42 C43 0.1(13) . . . . ?
C44 C41 C42 C43 179.9(8) . . . . ?
C41 C42 C43 C38 -1.4(14) . . . . ?
C39 C38 C43 C42 1.1(14) . . . . ?
C29 C38 C43 C42 178.0(9) . . . . ?
C42 C41 C44 O4 -9.9(13) . . . . ?
C40 C41 C44 O4 169.9(8) . . . . ?
C42 C41 C44 O3 166.5(8) . . . . ?
C40 C41 C44 O3 -13.7(12) . . . . ?
O8 C45 C46 C47 160.0(8) . . . . ?
O7 C45 C46 C47 -21.0(11) . . . . ?
O8 C45 C46 C51 -12.4(13) . . . . ?
O7 C45 C46 C51 166.6(7) . . . . ?
C45 C46 C47 C48 -177.2(7) . . . . ?
C51 C46 C47 C48 -5.0(12) . . . . ?
C46 C47 C48 C49 0.7(12) . . . . ?
C47 C48 C49 C50 2.9(11) . . . . ?
C47 C48 C49 C52 -170.6(7) . . . . ?
C48 C49 C50 C51 -1.9(12) . . . . ?
C52 C49 C50 C51 171.4(7) . . . . ?
C49 C50 C51 C46 -2.3(12) . . . . ?
C47 C46 C51 C50 5.9(12) . . . . ?
C45 C46 C51 C50 178.7(7) . . . . ?
C50 C49 C52 C57 52.8(12) . . . . ?
C48 C49 C52 C57 -134.0(9) . . . . ?
C50 C49 C52 C53 -123.8(9) . . . . ?
C48 C49 C52 C53 49.4(11) . . . . ?
C57 C52 C53 C54 -2.4(13) . . . . ?
C49 C52 C53 C54 174.6(8) . . . . ?
C52 C53 C54 C55 1.6(13) . . . . ?
C52 C53 C54 C60 -173.2(8) . . . . ?
C53 C54 C55 O26 -179.4(8) . . . . ?
C60 C54 C55 O26 -4.8(13) . . . . ?
C53 C54 C55 C56 -1.7(12) . . . . ?
C60 C54 C55 C56 172.9(8) . . . . ?
O26 C55 C56 C57 -179.6(8) . . . . ?
C54 C55 C56 C57 2.7(13) . . . . ?
O26 C55 C56 C68 4.0(12) . . . . ?
C54 C55 C56 C68 -173.7(8) . . . . ?
C55 C56 C57 O27 -176.0(8) . . . . ?
C68 C56 C57 O27 0.3(12) . . . . ?
C55 C56 C57 C52 -3.6(13) . . . . ?
C68 C56 C57 C52 172.7(8) . . . . ?
C53 C52 C57 C56 3.4(12) . . . . ?
C49 C52 C57 C56 -173.4(8) . . . . ?
C53 C52 C57 O27 175.6(7) . . . . ?
C49 C52 C57 O27 -1.2(13) . . . . ?
C53 C54 C60 C65 -138.3(9) . . . . ?
C55 C54 C60 C65 47.3(13) . . . . ?
C53 C54 C60 C61 41.4(12) . . . . ?
C55 C54 C60 C61 -133.0(9) . . . . ?
C65 C60 C61 C62 -3.2(13) . . . . ?
C54 C60 C61 C62 177.1(8) . . . . ?
C60 C61 C62 C63 2.4(13) . . . . ?
C61 C62 C63 C64 -1.9(13) . . . . ?
C61 C62 C63 C88 -178.3(8) . . . . ?
C62 C63 C64 C65 2.3(14) . . . . ?
C88 C63 C64 C65 178.6(9) . . . . ?
C61 C60 C65 C64 3.5(14) . . . . ?
C54 C60 C65 C64 -176.8(9) . . . . ?
C63 C64 C65 C60 -3.2(15) . . . . ?
C57 C56 C68 C69 -105.0(10) . . . . ?
C55 C56 C68 C69 71.2(12) . . . . ?
C57 C56 C68 C73 69.1(12) . . . . ?
C55 C56 C68 C73 -114.6(9) . . . . ?
C73 C68 C69 O24 -179.4(8) . . . . ?
C56 C68 C69 O24 -5.3(12) . . . . ?
C73 C68 C69 C70 1.5(14) . . . . ?
C56 C68 C69 C70 175.6(8) . . . . ?
C68 C69 C70 C71 0.1(14) . . . . ?
O24 C69 C70 C71 -179.0(8) . . . . ?
C68 C69 C70 C81 177.8(9) . . . . ?
O24 C69 C70 C81 -1.3(15) . . . . ?
C69 C70 C71 C72 -1.7(15) . . . . ?
C81 C70 C71 C72 -179.6(9) . . . . ?
C70 C71 C72 C73 1.7(15) . . . . ?
C70 C71 C72 C74 -179.7(9) . . . . ?
C71 C72 C73 O25 -178.6(9) . . . . ?
C74 C72 C73 O25 2.9(14) . . . . ?
C71 C72 C73 C68 0.0(14) . . . . ?
C74 C72 C73 C68 -178.5(8) . . . . ?
C69 C68 C73 O25 177.1(8) . . . . ?
C56 C68 C73 O25 2.8(13) . . . . ?
C69 C68 C73 C72 -1.5(13) . . . . ?
C56 C68 C73 C72 -175.8(8) . . . . ?
C73 C72 C74 C75 -76.0(17) . . . . ?
C71 C72 C74 C75 105.5(15) . . . . ?
C73 C72 C74 C79 98.6(13) . . . . ?
C71 C72 C74 C79 -79.9(14) . . . . ?
C79 C74 C75 C76 12(3) . . . . ?
C72 C74 C75 C76 -173.5(16) . . . . ?
C74 C75 C76 C77 -6(3) . . . . ?
C75 C76 C77 C78 -5(2) . . . . ?
C75 C76 C77 C80 -179.6(15) . . . . ?
C76 C77 C78 C79 8(2) . . . . ?
C80 C77 C78 C79 -176.7(12) . . . . ?
C75 C74 C79 C78 -8(2) . . . . ?
C72 C74 C79 C78 177.3(12) . . . . ?
C77 C78 C79 C74 -2(2) . . . . ?
C78 C77 C80 O16 -16.1(14) . . . . ?
C76 C77 C80 O16 158.7(13) . . . . ?
C78 C77 C80 O15 164.7(11) . . . . ?
C76 C77 C80 O15 -20.6(16) . . . . ?
C78 C77 C80 Nd3 166.9(15) . . . 2_556 ?
C76 C77 C80 Nd3 -18(2) . . . 2_556 ?
C69 C70 C81 C86 139.8(10) . . . . ?
C71 C70 C81 C86 -42.4(14) . . . . ?
C69 C70 C81 C82 -46.8(15) . . . . ?
C71 C70 C81 C82 130.9(10) . . . . ?
C86 C81 C82 C83 0.2(15) . . . . ?
C70 C81 C82 C83 -173.3(9) . . . . ?
C81 C82 C83 C84 3.3(17) . . . . ?
C82 C83 C84 C85 -7.6(16) . . . . ?
C82 C83 C84 C87 177.2(10) . . . . ?
C83 C84 C85 C86 8.4(14) . . . . ?
C87 C84 C85 C86 -175.9(8) . . . . ?
C84 C85 C86 C81 -5.5(14) . . . . ?
C82 C81 C86 C85 1.2(15) . . . . ?
C70 C81 C86 C85 174.8(9) . . . . ?
C83 C84 C87 O12 160.0(10) . . . . ?
C85 C84 C87 O12 -15.3(11) . . . . ?
C83 C84 C87 O11 -20.0(13) . . . . ?
C85 C84 C87 O11 164.7(7) . . . . ?
C62 C63 C88 O14 -173.9(8) . . . . ?
C64 C63 C88 O14 9.9(14) . . . . ?
C62 C63 C88 O13 10.3(13) . . . . ?
C64 C63 C88 O13 -165.9(9) . . . . ?
O17 C1S N1 C3S -3.8(19) . . . . ?
O17 C1S N1 C2S 177.4(11) . . . . ?
O31 C90 N2 C92 6(5) . . . . ?
O31 C90 N2 C91 -166(3) . . . . ?
O30 C93 N3 C94 165(3) . . . . ?
O30 C93 N3 C95 7(3) . . . . ?
O2 C1 O1 Nd1 -61.7(16) . . . . ?
C2 C1 O1 Nd1 113.4(11) . . . . ?
Nd3 C1 O1 Nd1 -64.4(12) . . . . ?
O1 C1 O2 Nd3 -3.8(10) . . . . ?
C2 C1 O2 Nd3 -179.1(5) . . . . ?
O4 C44 O3 Cd3 -5.4(8) . . . 1_545 ?
C41 C44 O3 Cd3 178.1(7) . . . 1_545 ?
Nd3 C44 O3 Cd3 0.000(1) 1_545 . . 1_545 ?
O4 C44 O3 Nd3 -5.4(8) . . . 1_545 ?
C41 C44 O3 Nd3 178.1(7) . . . 1_545 ?
Cd3 C44 O3 Nd3 0.000(1) 1_545 . . 1_545 ?
O3 C44 O4 Cd3 5.1(8) . . . 1_545 ?
C41 C44 O4 Cd3 -178.5(7) . . . 1_545 ?
Nd3 C44 O4 Cd3 0.000(1) 1_545 . . 1_545 ?
O3 C44 O4 Nd3 5.1(8) . . . 1_545 ?
C41 C44 O4 Nd3 -178.5(7) . . . 1_545 ?
Cd3 C44 O4 Nd3 0.000(1) 1_545 . . 1_545 ?
O6 C37 O5 Cd3 -7.7(7) . . . 1_445 ?
C36 C37 O5 Cd3 175.5(7) . . . 1_445 ?
Nd3 C37 O5 Cd3 0.000(0) 1_445 . . 1_445 ?
O6 C37 O5 Nd3 -7.7(7) . . . 1_445 ?
C36 C37 O5 Nd3 175.5(7) . . . 1_445 ?
O5 C37 O6 Cd3 7.8(7) . . . 1_445 ?
C36 C37 O6 Cd3 -175.0(6) . . . 1_445 ?
Nd3 C37 O6 Cd3 0.000(0) 1_445 . . 1_445 ?
O5 C37 O6 Nd3 7.8(7) . . . 1_445 ?
C36 C37 O6 Nd3 -175.0(6) . . . 1_445 ?
O5 C37 O6 Nd1 -113.1(7) . . . 1_445 ?
C36 C37 O6 Nd1 64.2(10) . . . 1_445 ?
Nd3 C37 O6 Nd1 -120.8(7) 1_445 . . 1_445 ?
O8 C45 O7 Cd2 -7.8(7) . . . 1_655 ?
C46 C45 O7 Cd2 173.1(6) . . . 1_655 ?
Nd2 C45 O7 Cd2 0.000(1) 1_655 . . 1_655 ?
O8 C45 O7 Nd2 -7.8(7) . . . 1_655 ?
C46 C45 O7 Nd2 173.1(6) . . . 1_655 ?
Cd2 C45 O7 Nd2 0.000(1) 1_655 . . 1_655 ?
O8 C45 O7 Nd1 105.4(8) . . . . ?
C46 C45 O7 Nd1 -73.8(8) . . . . ?
Cd2 C45 O7 Nd1 113.1(5) 1_655 . . . ?
Nd2 C45 O7 Nd1 113.1(5) 1_655 . . . ?
O7 C45 O8 Cd2 7.9(7) . . . 1_655 ?
C46 C45 O8 Cd2 -173.2(8) . . . 1_655 ?
Nd2 C45 O8 Cd2 0.000(1) 1_655 . . 1_655 ?
O7 C45 O8 Nd2 7.9(7) . . . 1_655 ?
C46 C45 O8 Nd2 -173.2(8) . . . 1_655 ?
Cd2 C45 O8 Nd2 0.000(1) 1_655 . . 1_655 ?
O10 C20 O9 Nd1 45(2) . . . 2 ?
C17 C20 O9 Nd1 -135.4(13) . . . 2 ?
Nd2 C20 O9 Nd1 54.3(16) 2_455 . . 2 ?
O10 C20 O9 Nd2 -9.1(7) . . . 2_455 ?
C17 C20 O9 Nd2 170.3(7) . . . 2_455 ?
O9 C20 O10 Cd2 12.5(10) . . . 2_455 ?
C17 C20 O10 Cd2 -166.8(6) . . . 2_455 ?
Nd2 C20 O10 Cd2 0.000(2) 2_455 . . 2_455 ?
O9 C20 O10 Nd2 12.5(10) . . . 2_455 ?
C17 C20 O10 Nd2 -166.8(6) . . . 2_455 ?
O12 C87 O11 Nd1 1.6(13) . . . 1_445 ?
C84 C87 O11 Nd1 -178.5(5) . . . 1_445 ?
O11 C87 O12 Cd2 -11.0(12) . . . 1_545 ?
C84 C87 O12 Cd2 169.0(5) . . . 1_545 ?
O11 C87 O12 Nd2 -11.0(12) . . . 1_545 ?
C84 C87 O12 Nd2 169.0(5) . . . 1_545 ?
O14 C88 O13 Nd2 -1.7(9) . . . . ?
C63 C88 O13 Nd2 174.4(7) . . . . ?
O13 C88 O14 Nd2 1.6(8) . . . . ?
C63 C88 O14 Nd2 -174.3(8) . . . . ?
O16 C80 O15 Cd3 -0.3(12) . . . 2_556 ?
C77 C80 O15 Cd3 178.9(5) . . . 2_556 ?
Nd3 C80 O15 Cd3 0.000(4) 2_556 . . 2_556 ?
O16 C80 O15 Nd3 -0.3(12) . . . 2_556 ?
C77 C80 O15 Nd3 178.9(5) . . . 2_556 ?
O15 C80 O16 Nd1 52.2(19) . . . 2_556 ?
C77 C80 O16 Nd1 -127.1(11) . . . 2_556 ?
Nd3 C80 O16 Nd1 51.9(13) 2_556 . . 2_556 ?
N1 C1S O17 Nd1 176.4(7) . . . . ?
C25 C26 O20 C23 108.1(9) . . . . ?
C27 C26 O20 C23 -73.8(10) . . . . ?
C29 C30 O21 C24 -76.3(11) . . . . ?
C25 C30 O21 C24 104.2(9) . . . . ?
C10 C11 O22 C21 121.5(9) . . . . ?
C12 C11 O22 C21 -62.5(11) . . . . ?
C12 C13 O23 C22 -98.9(8) . . . . ?
C8 C13 O23 C22 80.6(9) . . . . ?
C68 C69 O24 C66 89.1(10) . . . . ?
C70 C69 O24 C66 -91.7(10) . . . . ?
C72 C73 O25 C67 -88.3(17) . . . . ?
C68 C73 O25 C67 93.2(16) . . . . ?
C54 C55 O26 C59 70.2(15) . . . . ?
C56 C55 O26 C59 -107.6(14) . . . . ?
C56 C57 O27 C58 -121.6(9) . . . . ?
C52 C57 O27 C58 65.8(10) . . . . ?

_refine_diff_density_max         2.736
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.164

_shelxl_version_number           2014/5
####################################################################### 
# 
# 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_Pr@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048085'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H74 Cd1.43 N2 O26 Pr1.57, C3 H7 N 0'
_chemical_formula_sum            'C97 H81 Cd1.43 N3 O27 Pr1.57'
_chemical_formula_weight         2102.71

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'
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'
Pr Pr -0.2180 2.8214 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.890(5)
_cell_length_b                   18.596(6)
_cell_length_c                   28.500(10)
_cell_angle_alpha                101.979(6)
_cell_angle_beta                 94.414(6)
_cell_angle_gamma                108.931(5)
_cell_volume                     7697(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_F_000             2346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42687
_diffrn_reflns_av_unetI/netI     0.1723
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.194
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             32008
_reflns_number_gt                14345
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1784P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32008
_refine_ls_number_parameters     1181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.3111
_refine_ls_wR_factor_gt          0.2673
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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
Pr1 Pr 0.19465(3) 0.22890(3) 0.23124(2) 0.0375(2) Uani 0.886(18) 1 d . . P . .
Pr2 Pr -0.61317(4) 0.14532(4) 0.23916(3) 0.0475(3) Uani 0.332(16) 1 d . . P . .
Pr3 Pr 0.04015(4) 0.35104(4) 0.26962(3) 0.0540(3) Uani 0.355(17) 1 d . . P . .
Cd1 Cd 0.19465(3) 0.22890(3) 0.23124(2) 0.0375(2) Uani 0.114(18) 1 d . . P . .
Cd2 Cd -0.61317(4) 0.14532(4) 0.23916(3) 0.0475(3) Uani 0.668(16) 1 d . . P . .
Cd3 Cd 0.04015(4) 0.35104(4) 0.26962(3) 0.0540(3) Uani 0.645(17) 1 d . . P . .
C1S C 0.0684(10) 0.0455(9) 0.1531(5) 0.080(4) Uani 1 1 d . . . . .
H1S H 0.0312 0.0700 0.1419 0.096 Uiso 1 1 calc R U . . .
C2 C -0.1014(6) 0.0963(5) 0.2138(4) 0.048(3) Uani 1 1 d . . . . .
C2S C -0.0337(8) -0.0721(12) 0.0920(7) 0.177(11) Uani 1 1 d . . . . .
H2SA H -0.0700 -0.1211 0.0976 0.266 Uiso 1 1 calc R U . . .
H2SB H -0.0142 -0.0815 0.0610 0.266 Uiso 1 1 calc R U . . .
H2SC H -0.0685 -0.0384 0.0924 0.266 Uiso 1 1 calc R U . . .
C3 C -0.1839(7) 0.0844(6) 0.1877(4) 0.055(3) Uani 1 1 d . . . . .
H3 H -0.2017 0.1271 0.1868 0.066 Uiso 1 1 calc R U . . .
C3S C 0.1034(11) -0.0738(8) 0.1470(5) 0.102(5) Uani 1 1 d . . . . .
H3SA H 0.0659 -0.1211 0.1541 0.152 Uiso 1 1 calc R U . . .
H3SB H 0.1451 -0.0412 0.1756 0.152 Uiso 1 1 calc R U . . .
H3SC H 0.1361 -0.0867 0.1215 0.152 Uiso 1 1 calc R U . . .
C4 C -0.2409(7) 0.0089(5) 0.1626(3) 0.047(3) Uani 1 1 d . . . . .
H4 H -0.2943 0.0023 0.1435 0.056 Uiso 1 1 calc R U . . .
C4S C 0.6164(15) 0.2747(13) 0.1816(9) 0.195(13) Uani 1 1 d . . . . .
H4S1 H 0.5521 0.2601 0.1746 0.293 Uiso 1 1 calc R U . . .
H4S2 H 0.6448 0.3241 0.1740 0.293 Uiso 1 1 calc R U . . .
H4S3 H 0.6338 0.2793 0.2154 0.293 Uiso 1 1 calc R U . . .
C5 C -0.2184(6) -0.0560(6) 0.1660(4) 0.046(2) Uani 1 1 d . . . . .
C5S C 0.5995(10) 0.1447(11) 0.1406(6) 0.093(5) Uani 1 1 d . . . . .
H5S H 0.5454 0.1254 0.1520 0.111 Uiso 1 1 calc R U . . .
C6 C -0.1418(6) -0.0435(6) 0.1969(4) 0.049(3) Uani 1 1 d . . . . .
H6 H -0.1292 -0.0866 0.2027 0.059 Uiso 1 1 calc R U . . .
C6S C 0.7353(11) 0.2507(10) 0.1370(8) 0.144(8) Uani 1 1 d . . . . .
H6SA H 0.7767 0.2311 0.1519 0.216 Uiso 1 1 calc R U . . .
H6SB H 0.7588 0.3070 0.1458 0.216 Uiso 1 1 calc R U . . .
H6SC H 0.7273 0.2322 0.1024 0.216 Uiso 1 1 calc R U . . .
C7 C -0.0820(6) 0.0313(6) 0.2199(4) 0.047(3) Uani 1 1 d . . . . .
H7 H -0.0291 0.0376 0.2393 0.057 Uiso 1 1 calc R U . . .
C7S C -0.0572(12) 0.2637(13) 0.0799(8) 0.165(9) Uani 1 1 d . . . . .
H7SA H -0.0554 0.2717 0.0477 0.247 Uiso 1 1 calc R U . . .
H7SB H -0.0420 0.3134 0.1029 0.247 Uiso 1 1 calc R U . . .
H7SC H -0.1166 0.2306 0.0820 0.247 Uiso 1 1 calc R U . . .
C8 C -0.2709(5) -0.1342(5) 0.1331(3) 0.034(2) Uani 1 1 d . . . . .
C8S C 0.0557(11) 0.2432(9) 0.1369(6) 0.101(5) Uani 1 1 d . . . . .
H8S H 0.0419 0.2785 0.1605 0.122 Uiso 1 1 calc R U . . .
C9 C -0.2891(5) -0.1408(5) 0.0838(3) 0.036(2) Uani 1 1 d . . . . .
H9 H -0.2736 -0.0948 0.0733 0.043 Uiso 1 1 calc R U . . .
C9S C 0.0402(17) 0.1523(17) 0.0521(7) 0.223(16) Uani 1 1 d . . . . .
H9SA H 0.0233 0.1050 0.0632 0.335 Uiso 1 1 calc R U . . .
H9SB H 0.1040 0.1709 0.0519 0.335 Uiso 1 1 calc R U . . .
H9SC H 0.0091 0.1418 0.0198 0.335 Uiso 1 1 calc R U . . .
C10 C -0.3277(5) -0.2094(5) 0.0499(3) 0.042(2) Uani 1 1 d . . . . .
C11 C -0.3518(6) -0.2823(5) 0.0647(4) 0.044(2) Uani 1 1 d . . . . .
C12 C -0.3348(5) -0.2792(5) 0.1143(3) 0.035(2) Uani 1 1 d . . . . .
C13 C -0.2942(6) -0.2063(6) 0.1470(4) 0.045(2) Uani 1 1 d . . . . .
C14 C -0.3392(6) -0.2090(5) -0.0032(4) 0.043(2) Uani 1 1 d . . . . .
C15 C -0.3808(7) -0.1614(6) -0.0174(4) 0.048(3) Uani 1 1 d . . . . .
H15 H -0.4095 -0.1361 0.0040 0.058 Uiso 1 1 calc R U . . .
C16 C -0.3794(6) -0.1518(6) -0.0644(4) 0.047(2) Uani 1 1 d . . . . .
H16 H -0.4075 -0.1194 -0.0742 0.056 Uiso 1 1 calc R U . . .
C17 C -0.3388(6) -0.1878(5) -0.0959(3) 0.0334(19) Uiso 1 1 d . . . . .
C18 C -0.2960(7) -0.2350(6) -0.0821(4) 0.047(2) Uani 1 1 d . . . . .
H18 H -0.2674 -0.2593 -0.1041 0.056 Uiso 1 1 calc R U . . .
C19 C -0.2947(6) -0.2478(6) -0.0338(4) 0.046(2) Uani 1 1 d . . . . .
H19 H -0.2661 -0.2796 -0.0238 0.055 Uiso 1 1 calc R U . . .
C20 C -0.3330(7) -0.1800(6) -0.1470(4) 0.049(3) Uani 1 1 d . . . . .
C21 C -0.3507(9) -0.4102(6) 0.0239(4) 0.068(3) Uani 1 1 d . . . . .
H21A H -0.3429 -0.4236 -0.0095 0.101 Uiso 1 1 calc R U . . .
H21B H -0.3881 -0.4562 0.0324 0.101 Uiso 1 1 calc R U . . .
H21C H -0.2930 -0.3898 0.0443 0.101 Uiso 1 1 calc R U . . .
C22 C -0.3407(8) -0.1878(7) 0.2230(4) 0.066(3) Uani 1 1 d . . . . .
H22A H -0.3256 -0.1879 0.2563 0.099 Uiso 1 1 calc R U . . .
H22B H -0.3988 -0.2269 0.2097 0.099 Uiso 1 1 calc R U . . .
H22C H -0.3421 -0.1371 0.2213 0.099 Uiso 1 1 calc R U . . .
C23 C -0.5776(6) -0.3823(7) 0.0931(4) 0.059(3) Uani 1 1 d . . . . .
H23A H -0.6195 -0.3552 0.0918 0.089 Uiso 1 1 calc R U . . .
H23B H -0.6088 -0.4347 0.0957 0.089 Uiso 1 1 calc R U . . .
H23C H -0.5507 -0.3844 0.0641 0.089 Uiso 1 1 calc R U . . .
C25 C -0.3628(6) -0.3516(5) 0.1336(3) 0.038(2) Uani 1 1 d . . . . .
C26 C -0.4494(6) -0.3811(5) 0.1436(3) 0.034(2) Uani 1 1 d . . . . .
C27 C -0.4759(6) -0.4447(5) 0.1641(3) 0.044(2) Uani 1 1 d . . . . .
C28 C -0.4105(6) -0.4809(7) 0.1735(4) 0.052(3) Uani 1 1 d . . . . .
H28 H -0.4275 -0.5255 0.1855 0.062 Uiso 1 1 calc R U . . .
C29 C -0.3232(5) -0.4503(5) 0.1648(3) 0.039(2) Uani 1 1 d . . . . .
C30 C -0.2993(6) -0.3859(6) 0.1452(4) 0.046(2) Uani 1 1 d . . . . .
C31 C -0.5672(6) -0.4767(6) 0.1779(4) 0.042(2) Uani 1 1 d . . . . .
C32 C -0.6148(6) -0.5570(5) 0.1645(3) 0.037(2) Uani 1 1 d . . . . .
H32 H -0.5937 -0.5897 0.1431 0.044 Uiso 1 1 calc R U . . .
C33 C -0.6930(6) -0.5892(6) 0.1826(3) 0.045(2) Uani 1 1 d . . . . .
H33 H -0.7235 -0.6431 0.1735 0.054 Uiso 1 1 calc R U . . .
C34 C -0.6007(5) -0.4281(6) 0.2084(4) 0.044(3) Uani 1 1 d . . . . .
H34 H -0.5715 -0.3741 0.2150 0.053 Uiso 1 1 calc R U . . .
C35 C -0.6752(5) -0.4570(4) 0.2291(3) 0.035(2) Uani 1 1 d . . . . .
H35 H -0.6934 -0.4240 0.2520 0.042 Uiso 1 1 calc R U . . .
C36 C -0.7259(6) -0.5417(6) 0.2141(4) 0.046(3) Uani 1 1 d . . . . .
C37 C -0.7999(5) -0.5720(6) 0.2386(4) 0.045(3) Uani 1 1 d . . . . .
C38 C -0.2591(7) -0.4888(6) 0.1808(4) 0.053(3) Uani 1 1 d . . . . .
C39 C -0.2579(6) -0.5062(6) 0.2241(4) 0.044(3) Uani 1 1 d . . . . .
H39 H -0.2998 -0.4971 0.2434 0.052 Uiso 1 1 calc R U . . .
C40 C -0.1996(7) -0.5358(6) 0.2406(4) 0.052(3) Uani 1 1 d . . . . .
H40 H -0.2013 -0.5459 0.2712 0.063 Uiso 1 1 calc R U . . .
C41 C -0.1344(6) -0.5525(5) 0.2129(4) 0.044(2) Uani 1 1 d . . . . .
C42 C -0.1389(7) -0.5373(6) 0.1678(4) 0.052(3) Uani 1 1 d . . . . .
H42 H -0.0994 -0.5491 0.1476 0.063 Uiso 1 1 calc R U . . .
C43 C -0.1978(5) -0.5061(5) 0.1514(4) 0.042(2) Uani 1 1 d . . . . .
H43 H -0.1978 -0.4962 0.1207 0.050 Uiso 1 1 calc R U . . .
C44 C -0.0655(8) -0.5890(5) 0.2297(6) 0.065(4) Uani 1 1 d . . . . .
C45 C 0.2279(6) 0.0668(6) 0.2684(4) 0.047(3) Uani 1 1 d . . . . .
C47 C 0.1126(7) 0.0861(7) 0.3206(4) 0.061(3) Uani 1 1 d . . . . .
H47 H 0.1410 0.1403 0.3288 0.073 Uiso 1 1 calc R U . . .
C48 C 0.0394(6) 0.0548(5) 0.3392(4) 0.046(3) Uani 1 1 d . . . . .
H48 H 0.0185 0.0876 0.3606 0.056 Uiso 1 1 calc R U . . .
C49 C -0.0078(6) -0.0275(6) 0.3274(4) 0.045(3) Uani 1 1 d . . . . .
C50 C 0.0278(7) -0.0736(6) 0.2983(4) 0.048(3) Uani 1 1 d . . . . .
H50 H 0.0000 -0.1278 0.2917 0.057 Uiso 1 1 calc R U . . .
C51 C 0.1017(7) -0.0441(6) 0.2788(4) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.1235 -0.0777 0.2585 0.068 Uiso 1 1 calc R U . . .
C52 C -0.0963(6) -0.0577(6) 0.3439(3) 0.045(2) Uani 1 1 d . . . . .
C53 C -0.1587(7) -0.0217(6) 0.3361(4) 0.049(3) Uani 1 1 d . . . . .
H53 H -0.1408 0.0213 0.3227 0.059 Uiso 1 1 calc R U . . .
C54 C -0.2485(6) -0.0460(5) 0.3474(4) 0.044(2) Uani 1 1 d . . . . .
C55 C -0.2731(6) -0.1135(6) 0.3669(3) 0.043(2) Uani 1 1 d . . . . .
C56 C -0.2098(7) -0.1494(6) 0.3749(4) 0.052(3) Uani 1 1 d . . . . .
C57 C -0.1278(6) -0.1237(5) 0.3640(3) 0.042(2) Uani 1 1 d . . . . .
C58 C 0.0134(8) -0.1202(7) 0.4072(4) 0.074(4) Uani 1 1 d . . . . .
H58A H 0.0640 -0.1317 0.3958 0.111 Uiso 1 1 calc R U . . .
H58B H 0.0044 -0.1352 0.4372 0.111 Uiso 1 1 calc R U . . .
H58C H 0.0247 -0.0650 0.4123 0.111 Uiso 1 1 calc R U . . .
C60 C -0.3070(7) -0.0073(6) 0.3326(4) 0.052(3) Uani 1 1 d . . . . .
C61 C -0.3105(6) 0.0095(5) 0.2862(4) 0.047(2) Uani 1 1 d . . . . .
H61 H -0.2729 -0.0044 0.2655 0.056 Uiso 1 1 calc R U . . .
C62 C -0.3664(6) 0.0449(6) 0.2708(4) 0.044(2) Uani 1 1 d . . . . .
H62 H -0.3637 0.0562 0.2406 0.052 Uiso 1 1 calc R U . . .
C63 C -0.4285(6) 0.0650(6) 0.2991(4) 0.059(3) Uani 1 1 d . . . . .
C64 C -0.4247(7) 0.0496(6) 0.3484(4) 0.052(3) Uani 1 1 d . . . . .
H64 H -0.4608 0.0647 0.3698 0.063 Uiso 1 1 calc R U . . .
C65 C -0.3677(7) 0.0130(6) 0.3620(4) 0.059(3) Uani 1 1 d . . . . .
H65 H -0.3691 0.0010 0.3921 0.071 Uiso 1 1 calc R U . . .
C66 C -0.2583(11) -0.3105(7) 0.2807(5) 0.089(5) Uani 1 1 d . . . . .
H66A H -0.2856 -0.3199 0.2478 0.134 Uiso 1 1 calc R U . . .
H66B H -0.2450 -0.3557 0.2851 0.134 Uiso 1 1 calc R U . . .
H66C H -0.2036 -0.2658 0.2878 0.134 Uiso 1 1 calc R U . . .
C67 C -0.1957(11) -0.1001(9) 0.4950(7) 0.120(6) Uani 1 1 d . . . . .
H67A H -0.1623 -0.0481 0.4927 0.181 Uiso 1 1 calc R U . . .
H67B H -0.1943 -0.1013 0.5286 0.181 Uiso 1 1 calc R U . . .
H67C H -0.2569 -0.1151 0.4799 0.181 Uiso 1 1 calc R U . . .
C68 C -0.2425(6) -0.2247(5) 0.3944(3) 0.037(2) Uani 1 1 d . . . . .
C69 C -0.2948(6) -0.2941(5) 0.3627(3) 0.040(2) Uani 1 1 d . . . . .
C70 C -0.3178(6) -0.3652(6) 0.3756(4) 0.051(3) Uani 1 1 d . . . . .
C71 C -0.2903(6) -0.3634(6) 0.4241(3) 0.047(3) Uani 1 1 d . . . . .
H71 H -0.3060 -0.4094 0.4347 0.056 Uiso 1 1 calc R U . . .
C72 C -0.2393(6) -0.2919(6) 0.4561(3) 0.045(3) Uani 1 1 d . . . . .
C73 C -0.2096(6) -0.2216(5) 0.4395(4) 0.043(2) Uani 1 1 d . . . . .
C74 C -0.2096(7) -0.2946(6) 0.5067(4) 0.052(3) Uani 1 1 d G . . . .
C75 C -0.2501(9) -0.2654(9) 0.5438(3) 0.102(6) Uani 1 1 d G . . . .
H75 H -0.2906 -0.2407 0.5375 0.123 Uiso 1 1 calc R U . . .
C76 C -0.2303(9) -0.2730(11) 0.5904(5) 0.111(6) Uani 1 1 d G . . . .
H76 H -0.2605 -0.2554 0.6144 0.133 Uiso 1 1 calc R U . . .
C77 C -0.1708(7) -0.3042(7) 0.6020(4) 0.053(3) Uani 1 1 d . . . . .
C78 C -0.1276(12) -0.3254(13) 0.5676(6) 0.132(8) Uani 1 1 d . . . . .
H78 H -0.0782 -0.3390 0.5763 0.158 Uiso 1 1 calc R U . . .
C79 C -0.1512(10) -0.3292(14) 0.5170(5) 0.148(9) Uani 1 1 d . . . . .
H79 H -0.1270 -0.3544 0.4928 0.177 Uiso 1 1 calc R U . . .
C80 C -0.1454(8) -0.3087(7) 0.6554(5) 0.060(3) Uani 1 1 d . . . . .
C81 C -0.3791(6) -0.4418(6) 0.3438(4) 0.049(3) Uani 1 1 d . . . . .
C82 C -0.4577(6) -0.4494(6) 0.3168(3) 0.052(3) Uani 1 1 d . . . . .
H82 H -0.4689 -0.4045 0.3135 0.062 Uiso 1 1 calc R U . . .
C83 C -0.5222(7) -0.5231(6) 0.2937(4) 0.058(3) Uani 1 1 d . . . . .
H83 H -0.5776 -0.5268 0.2781 0.070 Uiso 1 1 calc R U . . .
C84 C -0.5031(6) -0.5901(5) 0.2943(3) 0.049(3) Uani 1 1 d . . . . .
C85 C -0.4173(7) -0.5826(6) 0.3173(4) 0.052(3) Uani 1 1 d . . . . .
H85 H -0.4013 -0.6269 0.3149 0.063 Uiso 1 1 calc R U . . .
C86 C -0.3587(6) -0.5123(6) 0.3425(4) 0.055(3) Uani 1 1 d . . . . .
H86 H -0.3045 -0.5091 0.3593 0.066 Uiso 1 1 calc R U . . .
C87 C -0.5726(6) -0.6752(5) 0.2703(4) 0.042(2) Uani 1 1 d . . . . .
C88 C -0.4899(7) 0.0980(6) 0.2818(4) 0.049(3) Uani 1 1 d . . . . .
N1 N 0.0488(7) -0.0329(6) 0.1319(4) 0.085(4) Uani 1 1 d . . . . .
N2 N 0.0112(10) 0.2241(13) 0.0912(8) 0.222(13) Uani 1 1 d . . . . .
N3 N 0.6415(8) 0.2208(9) 0.1552(6) 0.100(4) Uani 1 1 d . . . . .
O3 O -0.0624(5) -0.5897(5) 0.2748(3) 0.063(2) Uani 1 1 d . . . . .
O4 O -0.0256(4) -0.6139(4) 0.2005(3) 0.052(2) Uani 1 1 d . . . . .
O5 O -0.8347(4) -0.5326(4) 0.2663(3) 0.0514(18) Uani 1 1 d . . . . .
O6 O -0.8383(4) -0.6516(4) 0.2281(2) 0.0436(16) Uani 1 1 d . . . . .
O7 O 0.2566(5) 0.1493(4) 0.2718(2) 0.061(2) Uani 1 1 d . . . . .
O8 O 0.2706(5) 0.0325(4) 0.2463(3) 0.0544(19) Uani 1 1 d . . . . .
O9 O -0.2963(4) -0.2105(4) -0.1753(3) 0.0495(18) Uani 1 1 d . . . . .
O10 O -0.3768(5) -0.1310(4) -0.1596(2) 0.0496(18) Uani 1 1 d . . . . .
O11 O -0.6541(4) -0.6782(4) 0.2647(2) 0.0464(17) Uani 1 1 d . . . . .
O12 O -0.5498(5) -0.7280(3) 0.2626(2) 0.0511(19) Uani 1 1 d . . . . .
O13 O -0.4996(5) 0.0984(4) 0.2388(3) 0.0572(19) Uani 1 1 d . . . . .
O14 O -0.5417(5) 0.1234(4) 0.3082(3) 0.061(2) Uani 1 1 d . . . . .
O15 O -0.0857(5) -0.3383(5) 0.6588(3) 0.071(2) Uani 1 1 d . . . . .
O16 O -0.1887(5) -0.2864(5) 0.6842(3) 0.069(3) Uani 1 1 d . . . . .
O17 O 0.1305(4) 0.0845(4) 0.1850(2) 0.0501(18) Uani 1 1 d . . . . .
O18 O 0.1110(6) 0.2181(5) 0.1489(3) 0.075(3) Uani 1 1 d . . . . .
O19 O 0.6227(7) 0.0940(8) 0.1130(5) 0.128(4) Uani 1 1 d . . . . .
O20 O -0.5093(4) -0.3418(4) 0.1343(2) 0.0454(17) Uani 1 1 d . . . . .
O21 O -0.2143(4) -0.3547(4) 0.1334(2) 0.0463(17) Uani 1 1 d . . . . .
O22 O -0.3934(4) -0.3510(3) 0.0308(2) 0.0444(16) Uani 1 1 d . . . . .
O23 O -0.2737(4) -0.2051(4) 0.1955(2) 0.0455(17) Uani 1 1 d . . . . .
O24 O -0.3193(5) -0.2954(4) 0.3130(2) 0.062(2) Uani 1 1 d . . . . .
O25 O -0.1570(5) -0.1524(5) 0.4717(3) 0.066(2) Uani 1 1 d . . . . .
O26 O -0.3575(5) -0.1402(4) 0.3789(3) 0.0573(19) Uani 1 1 d . . . . .
O27 O -0.0679(4) -0.1642(4) 0.3708(3) 0.0529(19) Uani 1 1 d . . . . .
O1 O -0.0706(4) 0.2357(4) 0.2391(3) 0.056(2) Uani 1 1 d . . . . .
C1 C -0.0427(6) 0.1789(6) 0.2350(3) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.0452(4) 0.1920(4) 0.2462(2) 0.0489(18) Uani 1 1 d . . . . .
C59 C -0.4331(11) -0.1798(10) 0.3402(6) 0.113(6) Uani 1 1 d . . . . .
H59A H -0.4883 -0.1866 0.3534 0.170 Uiso 1 1 calc R U . . .
H59B H -0.4312 -0.2301 0.3247 0.170 Uiso 1 1 calc R U . . .
H59C H -0.4302 -0.1489 0.3169 0.170 Uiso 1 1 calc R U . . .
C24 C -0.1462(6) -0.3083(6) 0.1762(4) 0.056(3) Uani 1 1 d . . . . .
H24A H -0.0887 -0.2879 0.1661 0.084 Uiso 1 1 calc R U . . .
H24B H -0.1426 -0.3410 0.1977 0.084 Uiso 1 1 calc R U . . .
H24C H -0.1629 -0.2656 0.1927 0.084 Uiso 1 1 calc R U . . .
C46 C 0.1475(7) 0.0398(6) 0.2892(4) 0.051(3) 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
Pr1 O2 2.348(6) . ?
Pr1 O9 2.406(7) 2 ?
Pr1 O11 2.437(6) 1_665 ?
Pr1 O7 2.444(7) . ?
Pr1 O16 2.447(8) 2_556 ?
Pr1 O6 2.461(6) 1_665 ?
Pr1 O18 2.542(8) . ?
Pr1 O17 2.556(7) . ?
Pr1 Pr2 3.8616(12) 1_655 ?
Pr1 Pr3 3.9221(13) . ?
Pr2 O12 2.172(6) 1_565 ?
Pr2 O10 2.215(6) 2_455 ?
Pr2 O13 2.245(7) . ?
Pr2 O7 2.350(8) 1_455 ?
Pr2 O8 2.361(7) 1_455 ?
Pr2 O14 2.370(6) . ?
Pr2 C88 2.698(11) . ?
Pr2 C45 2.764(8) 1_455 ?
Pr2 O9 2.914(6) 2_455 ?
Pr2 C20 2.962(8) 2_455 ?
Pr2 Pr1 3.8615(13) 1_455 ?
Pr3 O15 2.196(6) 2_556 ?
Pr3 O1 2.235(6) . ?
Pr3 O3 2.242(8) 1_565 ?
Pr3 O6 2.350(6) 1_665 ?
Pr3 O5 2.443(6) 1_665 ?
Pr3 O4 2.461(6) 1_565 ?
Pr3 C44 2.608(12) 1_565 ?
Pr3 C37 2.794(8) 1_665 ?
Pr3 O2 2.923(7) . ?
Pr3 C1 2.951(10) . ?
Pr3 C80 2.998(8) 2_556 ?
C1S O17 1.205(14) . ?
C1S N1 1.377(16) . ?
C1S H1S 0.9300 . ?
C2 C7 1.379(12) . ?
C2 C3 1.383(13) . ?
C2 C1 1.481(13) . ?
C2S N1 1.533(15) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3 C4 1.400(14) . ?
C3 H3 0.9300 . ?
C3S N1 1.423(15) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9300 . ?
C4S N3 1.31(2) . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
C5 C6 1.369(12) . ?
C5 C8 1.489(13) . ?
C5S O19 1.268(17) . ?
C5S N3 1.312(18) . ?
C5S H5S 0.9300 . ?
C6 C7 1.391(13) . ?
C6 H6 0.9300 . ?
C6S N3 1.581(19) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C7 H7 0.9300 . ?
C7S N2 1.55(2) . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C8 C9 1.385(11) . ?
C8 C13 1.417(11) . ?
C8S O18 1.180(17) . ?
C8S N2 1.35(2) . ?
C8S H8S 0.9300 . ?
C9 C10 1.350(12) . ?
C9 H9 0.9300 . ?
C9S N2 1.76(3) . ?
C9S H9SA 0.9600 . ?
C9S H9SB 0.9600 . ?
C9S H9SC 0.9600 . ?
C10 C11 1.445(11) . ?
C10 C14 1.514(13) . ?
C11 O22 1.358(11) . ?
C11 C12 1.404(12) . ?
C12 C13 1.391(13) . ?
C12 C25 1.508(11) . ?
C13 O23 1.390(11) . ?
C14 C15 1.367(12) . ?
C14 C19 1.394(13) . ?
C15 C16 1.389(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.339(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(12) . ?
C17 C20 1.498(13) . ?
C18 C19 1.444(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O9 1.189(12) . ?
C20 O10 1.398(10) . ?
C20 Pr2 2.962(8) 2_455 ?
C21 O22 1.458(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O23 1.448(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O20 1.426(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.382(11) . ?
C25 C30 1.410(12) . ?
C26 C27 1.386(11) . ?
C26 O20 1.414(9) . ?
C27 C28 1.445(12) . ?
C27 C31 1.496(13) . ?
C28 C29 1.382(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(11) . ?
C29 C38 1.516(12) . ?
C30 O21 1.385(10) . ?
C31 C34 1.384(14) . ?
C31 C32 1.390(12) . ?
C32 C33 1.382(12) . ?
C32 H32 0.9300 . ?
C33 C36 1.379(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.469(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.430(12) . ?
C37 O5 1.247(12) . ?
C37 O6 1.362(11) . ?
C37 Pr3 2.793(8) 1_445 ?
C38 C39 1.340(13) . ?
C38 C43 1.403(13) . ?
C39 C40 1.323(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.424(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(13) . ?
C41 C44 1.559(14) . ?
C42 C43 1.354(12) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 O4 1.191(14) . ?
C44 O3 1.285(15) . ?
C44 Cd3 2.608(12) 1_545 ?
C44 Pr3 2.608(12) 1_545 ?
C45 O8 1.201(11) . ?
C45 O7 1.433(11) . ?
C45 C46 1.436(14) . ?
C45 Pr2 2.764(8) 1_655 ?
C47 C48 1.324(13) . ?
C47 C46 1.384(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.420(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.355(14) . ?
C49 C52 1.487(12) . ?
C50 C51 1.342(13) . ?
C50 H50 0.9300 . ?
C51 C46 1.445(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.392(13) . ?
C52 C57 1.422(11) . ?
C53 C54 1.433(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.428(12) . ?
C54 C60 1.435(13) . ?
C55 O26 1.369(11) . ?
C55 C56 1.406(13) . ?
C56 C57 1.321(13) . ?
C56 C68 1.559(11) . ?
C57 O27 1.417(10) . ?
C58 O27 1.473(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 C65 1.416(15) . ?
C60 C61 1.421(14) . ?
C61 C62 1.362(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.412(14) . ?
C62 H62 0.9300 . ?
C63 C88 1.419(14) . ?
C63 C64 1.492(13) . ?
C64 C65 1.375(13) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O24 1.438(14) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 O25 1.395(16) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C73 1.334(12) . ?
C68 C69 1.370(12) . ?
C69 C70 1.389(12) . ?
C69 O24 1.432(10) . ?
C70 C71 1.407(12) . ?
C70 C81 1.493(13) . ?
C71 C72 1.393(13) . ?
C71 H71 0.9300 . ?
C72 C73 1.431(11) . ?
C72 C74 1.499(11) . ?
C73 O25 1.375(11) . ?
C74 C79 1.336(17) . ?
C74 C75 1.387(9) . ?
C75 C76 1.387(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.315(14) . ?
C76 H76 0.9300 . ?
C77 C78 1.307(18) . ?
C77 C80 1.569(14) . ?
C78 C79 1.444(19) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 O16 1.205(14) . ?
C80 O15 1.250(13) . ?
C80 Pr3 2.999(8) 2_556 ?
C81 C82 1.367(12) . ?
C81 C86 1.443(14) . ?
C82 C83 1.404(13) . ?
C82 H82 0.9300 . ?
C83 C84 1.377(14) . ?
C83 H83 0.9300 . ?
C84 C85 1.417(13) . ?
C84 C87 1.580(12) . ?
C85 C86 1.345(13) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 O12 1.139(10) . ?
C87 O11 1.274(11) . ?
C88 O13 1.226(12) . ?
C88 O14 1.291(12) . ?
O3 Cd3 2.242(8) 1_545 ?
O3 Pr3 2.242(8) 1_545 ?
O4 Cd3 2.461(6) 1_545 ?
O4 Pr3 2.461(6) 1_545 ?
O5 Cd3 2.443(6) 1_445 ?
O5 Pr3 2.443(6) 1_445 ?
O6 Cd3 2.350(6) 1_445 ?
O6 Pr3 2.350(6) 1_445 ?
O6 Pr1 2.461(6) 1_445 ?
O6 Cd1 2.461(6) 1_445 ?
O7 Cd2 2.350(8) 1_655 ?
O7 Pr2 2.350(8) 1_655 ?
O8 Cd2 2.361(7) 1_655 ?
O8 Pr2 2.361(7) 1_655 ?
O9 Cd1 2.406(7) 2 ?
O9 Pr1 2.406(7) 2 ?
O9 Pr2 2.914(6) 2_455 ?
O10 Cd2 2.215(6) 2_455 ?
O10 Pr2 2.215(6) 2_455 ?
O11 Cd1 2.437(6) 1_445 ?
O11 Pr1 2.437(6) 1_445 ?
O12 Cd2 2.172(6) 1_545 ?
O12 Pr2 2.172(6) 1_545 ?
O15 Cd3 2.196(6) 2_556 ?
O15 Pr3 2.196(6) 2_556 ?
O16 Cd1 2.447(8) 2_556 ?
O16 Pr1 2.447(8) 2_556 ?
O21 C24 1.468(11) . ?
O26 C59 1.444(17) . ?
O1 C1 1.260(11) . ?
C1 O2 1.338(11) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 O9 146.7(3) . 2 ?
O2 Pr1 O11 142.6(2) . 1_665 ?
O9 Pr1 O11 70.6(2) 2 1_665 ?
O2 Pr1 O7 102.9(2) . . ?
O9 Pr1 O7 83.1(2) 2 . ?
O11 Pr1 O7 79.3(2) 1_665 . ?
O2 Pr1 O16 69.5(2) . 2_556 ?
O9 Pr1 O16 143.2(3) 2 2_556 ?
O11 Pr1 O16 74.2(2) 1_665 2_556 ?
O7 Pr1 O16 80.1(3) . 2_556 ?
O2 Pr1 O6 79.4(2) . 1_665 ?
O9 Pr1 O6 109.9(2) 2 1_665 ?
O11 Pr1 O6 83.2(2) 1_665 1_665 ?
O7 Pr1 O6 153.4(2) . 1_665 ?
O16 Pr1 O6 75.9(3) 2_556 1_665 ?
O2 Pr1 O18 78.9(3) . . ?
O9 Pr1 O18 75.7(3) 2 . ?
O11 Pr1 O18 124.0(3) 1_665 . ?
O7 Pr1 O18 138.8(3) . . ?
O16 Pr1 O18 135.5(3) 2_556 . ?
O6 Pr1 O18 67.8(2) 1_665 . ?
O2 Pr1 O17 78.0(2) . . ?
O9 Pr1 O17 73.7(2) 2 . ?
O11 Pr1 O17 134.4(2) 1_665 . ?
O7 Pr1 O17 68.9(2) . . ?
O16 Pr1 O17 128.2(2) 2_556 . ?
O6 Pr1 O17 136.22(19) 1_665 . ?
O18 Pr1 O17 71.3(2) . . ?
O2 Pr1 Pr2 135.77(16) . 1_655 ?
O9 Pr1 Pr2 48.93(14) 2 1_655 ?
O11 Pr1 Pr2 62.62(16) 1_665 1_655 ?
O7 Pr1 Pr2 35.52(17) . 1_655 ?
O16 Pr1 Pr2 104.4(2) 2_556 1_655 ?
O6 Pr1 Pr2 143.56(14) 1_665 1_655 ?
O18 Pr1 Pr2 120.1(2) . 1_655 ?
O17 Pr1 Pr2 72.67(15) . 1_655 ?
O2 Pr1 Pr3 47.88(17) . . ?
O9 Pr1 Pr3 143.18(14) 2 . ?
O11 Pr1 Pr3 103.25(16) 1_665 . ?
O7 Pr1 Pr3 132.60(18) . . ?
O16 Pr1 Pr3 56.5(2) 2_556 . ?
O6 Pr1 Pr3 34.46(14) 1_665 . ?
O18 Pr1 Pr3 79.12(19) . . ?
O17 Pr1 Pr3 122.32(15) . . ?
Pr2 Pr1 Pr3 160.05(2) 1_655 . ?
O12 Pr2 O10 99.2(2) 1_565 2_455 ?
O12 Pr2 O13 105.5(3) 1_565 . ?
O10 Pr2 O13 90.2(3) 2_455 . ?
O12 Pr2 O7 91.8(3) 1_565 1_455 ?
O10 Pr2 O7 115.5(2) 2_455 1_455 ?
O13 Pr2 O7 146.6(2) . 1_455 ?
O12 Pr2 O8 147.0(3) 1_565 1_455 ?
O10 Pr2 O8 102.9(3) 2_455 1_455 ?
O13 Pr2 O8 98.6(3) . 1_455 ?
O7 Pr2 O8 56.6(2) 1_455 1_455 ?
O12 Pr2 O14 93.9(3) 1_565 . ?
O10 Pr2 O14 145.4(3) 2_455 . ?
O13 Pr2 O14 55.3(3) . . ?
O7 Pr2 O14 95.9(3) 1_455 . ?
O8 Pr2 O14 81.6(2) 1_455 . ?
O12 Pr2 C88 101.4(3) 1_565 . ?
O10 Pr2 C88 116.9(3) 2_455 . ?
O13 Pr2 C88 26.8(3) . . ?
O7 Pr2 C88 122.7(3) 1_455 . ?
O8 Pr2 C88 90.1(3) 1_455 . ?
O14 Pr2 C88 28.6(3) . . ?
O12 Pr2 C45 121.8(3) 1_565 1_455 ?
O10 Pr2 C45 113.7(3) 2_455 1_455 ?
O13 Pr2 C45 120.2(3) . 1_455 ?
O7 Pr2 C45 31.2(3) 1_455 1_455 ?
O8 Pr2 C45 25.6(3) 1_455 1_455 ?
O14 Pr2 C45 85.2(3) . 1_455 ?
C88 Pr2 C45 104.1(3) . 1_455 ?
O12 Pr2 O9 73.2(2) 1_565 2_455 ?
O10 Pr2 O9 49.8(2) 2_455 2_455 ?
O13 Pr2 O9 137.5(2) . 2_455 ?
O7 Pr2 O9 74.5(2) 1_455 2_455 ?
O8 Pr2 O9 103.3(2) 1_455 2_455 ?
O14 Pr2 O9 163.3(3) . 2_455 ?
C88 Pr2 O9 162.6(3) . 2_455 ?
C45 Pr2 O9 92.6(2) 1_455 2_455 ?
O12 Pr2 C20 83.0(3) 1_565 2_455 ?
O10 Pr2 C20 26.7(3) 2_455 2_455 ?
O13 Pr2 C20 115.0(3) . 2_455 ?
O7 Pr2 C20 95.1(3) 1_455 2_455 ?
O8 Pr2 C20 106.9(3) 1_455 2_455 ?
O14 Pr2 C20 168.7(3) . 2_455 ?
C88 Pr2 C20 141.5(3) . 2_455 ?
C45 Pr2 C20 105.7(3) 1_455 2_455 ?
O9 Pr2 C20 23.3(2) 2_455 2_455 ?
O12 Pr2 Pr1 73.86(19) 1_565 1_455 ?
O10 Pr2 Pr1 86.07(17) 2_455 1_455 ?
O13 Pr2 Pr1 176.03(19) . 1_455 ?
O7 Pr2 Pr1 37.17(16) 1_455 1_455 ?
O8 Pr2 Pr1 83.47(18) 1_455 1_455 ?
O14 Pr2 Pr1 128.5(2) . 1_455 ?
C88 Pr2 Pr1 157.1(2) . 1_455 ?
C45 Pr2 Pr1 62.7(2) 1_455 1_455 ?
O9 Pr2 Pr1 38.50(14) 2_455 1_455 ?
C20 Pr2 Pr1 61.1(2) 2_455 1_455 ?
O15 Pr3 O1 101.6(3) 2_556 . ?
O15 Pr3 O3 110.7(3) 2_556 1_565 ?
O1 Pr3 O3 89.4(3) . 1_565 ?
O15 Pr3 O6 102.5(3) 2_556 1_665 ?
O1 Pr3 O6 106.8(3) . 1_665 ?
O3 Pr3 O6 139.2(2) 1_565 1_665 ?
O15 Pr3 O5 99.1(3) 2_556 1_665 ?
O1 Pr3 O5 155.6(3) . 1_665 ?
O3 Pr3 O5 95.4(2) 1_565 1_665 ?
O6 Pr3 O5 55.5(2) 1_665 1_665 ?
O15 Pr3 O4 166.7(3) 2_556 1_565 ?
O1 Pr3 O4 82.6(2) . 1_565 ?
O3 Pr3 O4 56.5(2) 1_565 1_565 ?
O6 Pr3 O4 88.1(2) 1_665 1_565 ?
O5 Pr3 O4 80.2(2) 1_665 1_565 ?
O15 Pr3 C44 140.1(4) 2_556 1_565 ?
O1 Pr3 C44 85.6(3) . 1_565 ?
O3 Pr3 C44 29.5(3) 1_565 1_565 ?
O6 Pr3 C44 113.0(4) 1_665 1_565 ?
O5 Pr3 C44 87.0(3) 1_665 1_565 ?
O4 Pr3 C44 27.0(3) 1_565 1_565 ?
O15 Pr3 C37 103.6(3) 2_556 1_665 ?
O1 Pr3 C37 133.2(3) . 1_665 ?
O3 Pr3 C37 116.8(3) 1_565 1_665 ?
O6 Pr3 C37 29.1(3) 1_665 1_665 ?
O5 Pr3 C37 26.5(3) 1_665 1_665 ?
O4 Pr3 C37 81.8(2) 1_565 1_665 ?
C44 Pr3 C37 99.1(3) 1_565 1_665 ?
O15 Pr3 O2 78.0(3) 2_556 . ?
O1 Pr3 O2 49.6(2) . . ?
O3 Pr3 O2 138.7(2) 1_565 . ?
O6 Pr3 O2 70.28(19) 1_665 . ?
O5 Pr3 O2 123.9(2) 1_665 . ?
O4 Pr3 O2 113.6(2) 1_565 . ?
C44 Pr3 O2 130.3(3) 1_565 . ?
C37 Pr3 O2 98.8(2) 1_665 . ?
O15 Pr3 C1 89.9(3) 2_556 . ?
O1 Pr3 C1 23.3(2) . . ?
O3 Pr3 C1 112.5(3) 1_565 . ?
O6 Pr3 C1 90.0(3) 1_665 . ?
O5 Pr3 C1 145.5(3) 1_665 . ?
O4 Pr3 C1 98.1(3) 1_565 . ?
C44 Pr3 C1 107.2(3) 1_565 . ?
C37 Pr3 C1 119.0(3) 1_665 . ?
O2 Pr3 C1 26.3(2) . . ?
O15 Pr3 C80 21.5(4) 2_556 2_556 ?
O1 Pr3 C80 100.2(3) . 2_556 ?
O3 Pr3 C80 132.2(4) 1_565 2_556 ?
O6 Pr3 C80 82.5(3) 1_665 2_556 ?
O5 Pr3 C80 94.2(3) 1_665 2_556 ?
O4 Pr3 C80 170.6(3) 1_565 2_556 ?
C44 Pr3 C80 161.4(5) 1_565 2_556 ?
C37 Pr3 C80 89.9(3) 1_665 2_556 ?
O2 Pr3 C80 63.3(3) . 2_556 ?
C1 Pr3 C80 82.1(3) . 2_556 ?
O15 Pr3 Pr1 80.7(2) 2_556 . ?
O1 Pr3 Pr1 83.23(19) . . ?
O3 Pr3 Pr1 167.6(2) 1_565 . ?
O6 Pr3 Pr1 36.33(14) 1_665 . ?
O5 Pr3 Pr1 87.33(17) 1_665 . ?
O4 Pr3 Pr1 112.39(18) 1_565 . ?
C44 Pr3 Pr1 139.2(4) 1_565 . ?
C37 Pr3 Pr1 63.0(2) 1_665 . ?
O2 Pr3 Pr1 36.57(11) . . ?
C1 Pr3 Pr1 61.2(2) . . ?
C80 Pr3 Pr1 59.4(3) 2_556 . ?
O17 C1S N1 124.5(12) . . ?
O17 C1S H1S 117.8 . . ?
N1 C1S H1S 117.8 . . ?
C7 C2 C3 118.1(9) . . ?
C7 C2 C1 125.4(8) . . ?
C3 C2 C1 116.4(9) . . ?
N1 C2S H2SA 109.5 . . ?
N1 C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1 C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C3 C4 120.9(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C3S H3SA 109.5 . . ?
N1 C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1 C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N3 C4S H4S1 109.5 . . ?
N3 C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
N3 C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C6 C5 C4 117.4(9) . . ?
C6 C5 C8 122.2(9) . . ?
C4 C5 C8 120.1(8) . . ?
O19 C5S N3 128.7(16) . . ?
O19 C5S H5S 115.7 . . ?
N3 C5S H5S 115.7 . . ?
C5 C6 C7 122.5(9) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
N3 C6S H6SA 109.5 . . ?
N3 C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N3 C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C2 C7 C6 119.9(8) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C7S H7SA 109.5 . . ?
N2 C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
N2 C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9 C8 C13 115.2(8) . . ?
C9 C8 C5 119.3(7) . . ?
C13 C8 C5 124.9(8) . . ?
O18 C8S N2 124(2) . . ?
O18 C8S H8S 117.8 . . ?
N2 C8S H8S 117.8 . . ?
C10 C9 C8 124.6(8) . . ?
C10 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
N2 C9S H9SA 109.5 . . ?
N2 C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
N2 C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C9 C10 C11 119.5(8) . . ?
C9 C10 C14 119.5(8) . . ?
C11 C10 C14 120.9(8) . . ?
O22 C11 C12 122.2(7) . . ?
O22 C11 C10 119.3(8) . . ?
C12 C11 C10 118.4(8) . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 C25 118.9(8) . . ?
C11 C12 C25 122.3(8) . . ?
O23 C13 C12 117.5(8) . . ?
O23 C13 C8 118.9(9) . . ?
C12 C13 C8 123.6(8) . . ?
C15 C14 C19 122.9(9) . . ?
C15 C14 C10 118.6(9) . . ?
C19 C14 C10 117.8(8) . . ?
C14 C15 C16 118.7(10) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.8(9) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 120.2(8) . . ?
C16 C17 C20 125.4(8) . . ?
C18 C17 C20 114.4(9) . . ?
C17 C18 C19 121.1(9) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 115.4(8) . . ?
C14 C19 H19 122.3 . . ?
C18 C19 H19 122.3 . . ?
O9 C20 O10 120.7(8) . . ?
O9 C20 C17 126.6(8) . . ?
O10 C20 C17 112.7(9) . . ?
O9 C20 Pr2 76.1(5) . 2_455 ?
O10 C20 Pr2 45.4(4) . 2_455 ?
C17 C20 Pr2 156.1(7) . 2_455 ?
O22 C21 H21A 109.5 . . ?
O22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O23 C22 H22A 109.5 . . ?
O23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O20 C23 H23A 109.5 . . ?
O20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C30 119.6(8) . . ?
C26 C25 C12 119.8(8) . . ?
C30 C25 C12 120.4(7) . . ?
C25 C26 C27 121.4(8) . . ?
C25 C26 O20 117.8(7) . . ?
C27 C26 O20 120.8(8) . . ?
C26 C27 C28 117.7(9) . . ?
C26 C27 C31 123.8(8) . . ?
C28 C27 C31 118.5(8) . . ?
C29 C28 C27 121.0(9) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.2(8) . . ?
C30 C29 C38 125.0(8) . . ?
C28 C29 C38 115.7(7) . . ?
C29 C30 O21 122.2(8) . . ?
C29 C30 C25 121.0(8) . . ?
O21 C30 C25 116.7(8) . . ?
C34 C31 C32 119.2(8) . . ?
C34 C31 C27 120.3(9) . . ?
C32 C31 C27 120.1(9) . . ?
C33 C32 C31 121.2(9) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C36 C33 C32 120.4(9) . . ?
C36 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C31 122.0(9) . . ?
C35 C34 H34 119.0 . . ?
C31 C34 H34 119.0 . . ?
C34 C35 C36 118.2(9) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C33 C36 C37 123.0(9) . . ?
C33 C36 C35 118.9(9) . . ?
C37 C36 C35 117.5(9) . . ?
O5 C37 O6 117.7(7) . . ?
O5 C37 C36 126.3(9) . . ?
O6 C37 C36 115.9(10) . . ?
O5 C37 Pr3 60.9(4) . 1_445 ?
O6 C37 Pr3 57.1(4) . 1_445 ?
C36 C37 Pr3 169.5(8) . 1_445 ?
C39 C38 C43 117.7(9) . . ?
C39 C38 C29 120.8(9) . . ?
C43 C38 C29 121.4(9) . . ?
C40 C39 C38 122.8(10) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C41 121.8(9) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 114.7(9) . . ?
C42 C41 C44 120.9(10) . . ?
C40 C41 C44 124.4(10) . . ?
C43 C42 C41 123.2(10) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C42 C43 C38 119.7(9) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
O4 C44 O3 128.9(11) . . ?
O4 C44 C41 118.6(12) . . ?
O3 C44 C41 112.4(11) . . ?
O4 C44 Cd3 69.6(6) . 1_545 ?
O3 C44 Cd3 59.3(6) . 1_545 ?
C41 C44 Cd3 171.6(10) . 1_545 ?
O4 C44 Pr3 69.6(6) . 1_545 ?
O3 C44 Pr3 59.3(6) . 1_545 ?
C41 C44 Pr3 171.6(10) . 1_545 ?
Cd3 C44 Pr3 0.0 1_545 1_545 ?
O8 C45 O7 115.7(7) . . ?
O8 C45 C46 132.0(9) . . ?
O7 C45 C46 112.1(9) . . ?
O8 C45 Pr2 58.1(5) . 1_655 ?
O7 C45 Pr2 58.2(4) . 1_655 ?
C46 C45 Pr2 169.5(8) . 1_655 ?
C48 C47 C46 121.3(11) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 121.9(11) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 117.3(8) . . ?
C50 C49 C52 123.5(9) . . ?
C48 C49 C52 119.0(9) . . ?
C51 C50 C49 122.5(9) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C46 120.1(11) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C53 C52 C57 115.0(8) . . ?
C53 C52 C49 117.6(8) . . ?
C57 C52 C49 127.2(8) . . ?
C52 C53 C54 124.9(8) . . ?
C52 C53 H53 117.6 . . ?
C54 C53 H53 117.6 . . ?
C55 C54 C53 115.2(8) . . ?
C55 C54 C60 126.7(8) . . ?
C53 C54 C60 117.6(8) . . ?
O26 C55 C56 121.3(8) . . ?
O26 C55 C54 118.9(8) . . ?
C56 C55 C54 119.8(8) . . ?
C57 C56 C55 121.9(8) . . ?
C57 C56 C68 121.0(8) . . ?
C55 C56 C68 116.9(8) . . ?
C56 C57 O27 119.6(7) . . ?
C56 C57 C52 123.1(8) . . ?
O27 C57 C52 117.2(8) . . ?
O27 C58 H58A 109.5 . . ?
O27 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O27 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C65 C60 C61 115.8(9) . . ?
C65 C60 C54 122.5(9) . . ?
C61 C60 C54 121.6(10) . . ?
C62 C61 C60 123.0(10) . . ?
C62 C61 H61 118.5 . . ?
C60 C61 H61 118.5 . . ?
C61 C62 C63 122.5(9) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C62 C63 C88 122.3(9) . . ?
C62 C63 C64 115.6(8) . . ?
C88 C63 C64 122.2(11) . . ?
C65 C64 C63 119.6(10) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C60 123.4(10) . . ?
C64 C65 H65 118.3 . . ?
C60 C65 H65 118.3 . . ?
O24 C66 H66A 109.5 . . ?
O24 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O24 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O25 C67 H67A 109.5 . . ?
O25 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O25 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 121.8(8) . . ?
C73 C68 C56 118.9(8) . . ?
C69 C68 C56 118.8(8) . . ?
C68 C69 C70 122.3(8) . . ?
C68 C69 O24 119.4(7) . . ?
C70 C69 O24 118.0(8) . . ?
C69 C70 C71 117.5(9) . . ?
C69 C70 C81 124.7(8) . . ?
C71 C70 C81 117.4(8) . . ?
C72 C71 C70 119.2(8) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C73 120.9(8) . . ?
C71 C72 C74 116.4(8) . . ?
C73 C72 C74 122.4(9) . . ?
C68 C73 O25 122.3(8) . . ?
C68 C73 C72 117.8(8) . . ?
O25 C73 C72 119.5(8) . . ?
C79 C74 C75 118.7(9) . . ?
C79 C74 C72 122.9(12) . . ?
C75 C74 C72 118.2(8) . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 122.8(9) . . ?
C77 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
C78 C77 C76 116.5(11) . . ?
C78 C77 C80 120.9(10) . . ?
C76 C77 C80 122.3(12) . . ?
C77 C78 C79 124.5(13) . . ?
C77 C78 H78 117.7 . . ?
C79 C78 H78 117.7 . . ?
C74 C79 C78 116.4(15) . . ?
C74 C79 H79 121.8 . . ?
C78 C79 H79 121.8 . . ?
O16 C80 O15 132.6(10) . . ?
O16 C80 C77 115.2(9) . . ?
O15 C80 C77 112.1(12) . . ?
O16 C80 Pr3 92.6(6) . 2_556 ?
O15 C80 Pr3 40.1(5) . 2_556 ?
C77 C80 Pr3 152.2(9) . 2_556 ?
C82 C81 C86 117.2(9) . . ?
C82 C81 C70 122.5(9) . . ?
C86 C81 C70 120.2(8) . . ?
C81 C82 C83 122.0(10) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C84 C83 C82 119.6(10) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 118.8(9) . . ?
C83 C84 C87 122.8(8) . . ?
C85 C84 C87 118.4(8) . . ?
C86 C85 C84 121.0(9) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C81 120.6(9) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
O12 C87 O11 125.3(9) . . ?
O12 C87 C84 121.0(9) . . ?
O11 C87 C84 113.5(8) . . ?
O13 C88 O14 117.0(10) . . ?
O13 C88 C63 119.3(10) . . ?
O14 C88 C63 123.6(11) . . ?
O13 C88 Pr2 55.5(6) . . ?
O14 C88 Pr2 61.4(5) . . ?
C63 C88 Pr2 172.8(9) . . ?
C1S N1 C3S 120.6(11) . . ?
C1S N1 C2S 116.5(13) . . ?
C3S N1 C2S 122.9(13) . . ?
C8S N2 C7S 119(3) . . ?
C8S N2 C9S 111.9(17) . . ?
C7S N2 C9S 128.8(18) . . ?
C5S N3 C4S 129.6(16) . . ?
C5S N3 C6S 114.1(15) . . ?
C4S N3 C6S 116.3(15) . . ?
C44 O3 Cd3 91.2(7) . 1_545 ?
C44 O3 Pr3 91.2(7) . 1_545 ?
Cd3 O3 Pr3 0.0 1_545 1_545 ?
C44 O4 Cd3 83.4(7) . 1_545 ?
C44 O4 Pr3 83.4(7) . 1_545 ?
Cd3 O4 Pr3 0.0 1_545 1_545 ?
C37 O5 Cd3 92.6(5) . 1_445 ?
C37 O5 Pr3 92.6(5) . 1_445 ?
Cd3 O5 Pr3 0.0 1_445 1_445 ?
C37 O6 Cd3 93.8(5) . 1_445 ?
C37 O6 Pr3 93.8(5) . 1_445 ?
Cd3 O6 Pr3 0.0 1_445 1_445 ?
C37 O6 Pr1 142.5(5) . 1_445 ?
Cd3 O6 Pr1 109.2(2) 1_445 1_445 ?
Pr3 O6 Pr1 109.2(2) 1_445 1_445 ?
C37 O6 Cd1 142.5(5) . 1_445 ?
Cd3 O6 Cd1 109.2(2) 1_445 1_445 ?
Pr3 O6 Cd1 109.2(2) 1_445 1_445 ?
Pr1 O6 Cd1 0.00(2) 1_445 1_445 ?
C45 O7 Cd2 90.5(5) . 1_655 ?
C45 O7 Pr2 90.5(5) . 1_655 ?
Cd2 O7 Pr2 0.0 1_655 1_655 ?
C45 O7 Pr1 132.6(6) . . ?
Cd2 O7 Pr1 107.3(2) 1_655 . ?
Pr2 O7 Pr1 107.3(2) 1_655 . ?
C45 O8 Cd2 96.3(6) . 1_655 ?
C45 O8 Pr2 96.3(6) . 1_655 ?
Cd2 O8 Pr2 0.0 1_655 1_655 ?
C20 O9 Cd1 161.6(7) . 2 ?
C20 O9 Pr1 161.6(7) . 2 ?
Cd1 O9 Pr1 0.0 2 2 ?
C20 O9 Pr2 80.6(5) . 2_455 ?
Cd1 O9 Pr2 92.6(2) 2 2_455 ?
Pr1 O9 Pr2 92.6(2) 2 2_455 ?
C20 O10 Cd2 108.0(6) . 2_455 ?
C20 O10 Pr2 108.0(6) . 2_455 ?
Cd2 O10 Pr2 0.0 2_455 2_455 ?
C87 O11 Cd1 140.6(6) . 1_445 ?
C87 O11 Pr1 140.6(6) . 1_445 ?
Cd1 O11 Pr1 0.0 1_445 1_445 ?
C87 O12 Cd2 137.0(7) . 1_545 ?
C87 O12 Pr2 137.0(7) . 1_545 ?
Cd2 O12 Pr2 0.0 1_545 1_545 ?
C88 O13 Pr2 97.7(7) . . ?
C88 O14 Pr2 90.0(6) . . ?
C80 O15 Cd3 118.4(8) . 2_556 ?
C80 O15 Pr3 118.4(8) . 2_556 ?
Cd3 O15 Pr3 0.0 2_556 2_556 ?
C80 O16 Cd1 147.4(7) . 2_556 ?
C80 O16 Pr1 147.4(7) . 2_556 ?
Cd1 O16 Pr1 0.0 2_556 2_556 ?
C1S O17 Pr1 134.9(8) . . ?
C8S O18 Pr1 132.8(11) . . ?
C26 O20 C23 114.9(7) . . ?
C30 O21 C24 112.7(7) . . ?
C11 O22 C21 119.0(8) . . ?
C13 O23 C22 110.8(7) . . ?
C69 O24 C66 115.8(9) . . ?
C73 O25 C67 120.7(10) . . ?
C55 O26 C59 118.5(9) . . ?
C57 O27 C58 115.8(8) . . ?
C1 O1 Pr3 112.2(6) . . ?
O1 C1 O2 120.1(9) . . ?
O1 C1 C2 123.3(9) . . ?
O2 C1 C2 116.3(9) . . ?
O1 C1 Pr3 44.5(4) . . ?
O2 C1 Pr3 75.7(5) . . ?
C2 C1 Pr3 167.7(7) . . ?
C1 O2 Pr1 153.6(6) . . ?
C1 O2 Pr3 78.0(5) . . ?
Pr1 O2 Pr3 95.55(19) . . ?
O26 C59 H59A 109.5 . . ?
O26 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O26 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O21 C24 H24A 109.5 . . ?
O21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C47 C46 C45 126.2(9) . . ?
C47 C46 C51 116.8(10) . . ?
C45 C46 C51 116.8(10) . . ?

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
C7 C2 C3 C4 -8.6(16) . . . . ?
C1 C2 C3 C4 174.3(9) . . . . ?
C2 C3 C4 C5 4.2(16) . . . . ?
C3 C4 C5 C6 3.8(15) . . . . ?
C3 C4 C5 C8 -169.7(9) . . . . ?
C4 C5 C6 C7 -7.6(15) . . . . ?
C8 C5 C6 C7 165.8(9) . . . . ?
C3 C2 C7 C6 4.9(15) . . . . ?
C1 C2 C7 C6 -178.2(10) . . . . ?
C5 C6 C7 C2 3.3(16) . . . . ?
C6 C5 C8 C9 -125.4(9) . . . . ?
C4 C5 C8 C9 47.8(13) . . . . ?
C6 C5 C8 C13 45.4(14) . . . . ?
C4 C5 C8 C13 -141.4(10) . . . . ?
C13 C8 C9 C10 1.2(13) . . . . ?
C5 C8 C9 C10 172.8(8) . . . . ?
C8 C9 C10 C11 -0.7(14) . . . . ?
C8 C9 C10 C14 -176.5(8) . . . . ?
C9 C10 C11 O22 177.8(8) . . . . ?
C14 C10 C11 O22 -6.5(14) . . . . ?
C9 C10 C11 C12 0.7(14) . . . . ?
C14 C10 C11 C12 176.4(8) . . . . ?
O22 C11 C12 C13 -178.2(8) . . . . ?
C10 C11 C12 C13 -1.1(13) . . . . ?
O22 C11 C12 C25 -0.9(14) . . . . ?
C10 C11 C12 C25 176.1(8) . . . . ?
C11 C12 C13 O23 -176.5(8) . . . . ?
C25 C12 C13 O23 6.1(12) . . . . ?
C11 C12 C13 C8 1.7(14) . . . . ?
C25 C12 C13 C8 -175.6(8) . . . . ?
C9 C8 C13 O23 176.5(8) . . . . ?
C5 C8 C13 O23 5.4(14) . . . . ?
C9 C8 C13 C12 -1.7(13) . . . . ?
C5 C8 C13 C12 -172.8(9) . . . . ?
C9 C10 C14 C15 -52.4(12) . . . . ?
C11 C10 C14 C15 131.9(10) . . . . ?
C9 C10 C14 C19 117.9(10) . . . . ?
C11 C10 C14 C19 -57.8(12) . . . . ?
C19 C14 C15 C16 0.5(15) . . . . ?
C10 C14 C15 C16 170.4(8) . . . . ?
C14 C15 C16 C17 0.2(15) . . . . ?
C15 C16 C17 C18 -0.8(14) . . . . ?
C15 C16 C17 C20 -179.3(9) . . . . ?
C16 C17 C18 C19 0.7(14) . . . . ?
C20 C17 C18 C19 179.4(9) . . . . ?
C15 C14 C19 C18 -0.6(14) . . . . ?
C10 C14 C19 C18 -170.5(8) . . . . ?
C17 C18 C19 C14 -0.1(14) . . . . ?
C16 C17 C20 O9 178.8(10) . . . . ?
C18 C17 C20 O9 0.3(15) . . . . ?
C16 C17 C20 O10 -1.0(13) . . . . ?
C18 C17 C20 O10 -179.5(8) . . . . ?
C16 C17 C20 Pr2 -22(2) . . . 2_455 ?
C18 C17 C20 Pr2 159.8(14) . . . 2_455 ?
C13 C12 C25 C26 93.0(11) . . . . ?
C11 C12 C25 C26 -84.3(12) . . . . ?
C13 C12 C25 C30 -82.0(12) . . . . ?
C11 C12 C25 C30 100.7(11) . . . . ?
C30 C25 C26 C27 -1.0(15) . . . . ?
C12 C25 C26 C27 -176.0(9) . . . . ?
C30 C25 C26 O20 176.0(9) . . . . ?
C12 C25 C26 O20 0.9(13) . . . . ?
C25 C26 C27 C28 -1.9(15) . . . . ?
O20 C26 C27 C28 -178.8(8) . . . . ?
C25 C26 C27 C31 177.0(9) . . . . ?
O20 C26 C27 C31 0.1(15) . . . . ?
C26 C27 C28 C29 3.7(15) . . . . ?
C31 C27 C28 C29 -175.2(10) . . . . ?
C27 C28 C29 C30 -2.5(16) . . . . ?
C27 C28 C29 C38 174.1(10) . . . . ?
C28 C29 C30 O21 -176.7(9) . . . . ?
C38 C29 C30 O21 7.0(17) . . . . ?
C28 C29 C30 C25 -0.5(16) . . . . ?
C38 C29 C30 C25 -176.8(10) . . . . ?
C26 C25 C30 C29 2.3(15) . . . . ?
C12 C25 C30 C29 177.3(9) . . . . ?
C26 C25 C30 O21 178.7(9) . . . . ?
C12 C25 C30 O21 -6.3(14) . . . . ?
C26 C27 C31 C34 -54.5(13) . . . . ?
C28 C27 C31 C34 124.4(10) . . . . ?
C26 C27 C31 C32 132.7(10) . . . . ?
C28 C27 C31 C32 -48.4(13) . . . . ?
C34 C31 C32 C33 -2.4(13) . . . . ?
C27 C31 C32 C33 170.5(8) . . . . ?
C31 C32 C33 C36 0.6(13) . . . . ?
C32 C31 C34 C35 5.4(13) . . . . ?
C27 C31 C34 C35 -167.4(8) . . . . ?
C31 C34 C35 C36 -6.5(12) . . . . ?
C32 C33 C36 C37 -172.2(8) . . . . ?
C32 C33 C36 C35 -1.7(12) . . . . ?
C34 C35 C36 C33 4.5(11) . . . . ?
C34 C35 C36 C37 175.6(7) . . . . ?
C33 C36 C37 O5 -177.7(9) . . . . ?
C35 C36 C37 O5 11.6(13) . . . . ?
C33 C36 C37 O6 -1.6(12) . . . . ?
C35 C36 C37 O6 -172.2(7) . . . . ?
C33 C36 C37 Pr3 -48(4) . . . 1_445 ?
C35 C36 C37 Pr3 142(3) . . . 1_445 ?
C30 C29 C38 C39 132.1(11) . . . . ?
C28 C29 C38 C39 -44.3(15) . . . . ?
C30 C29 C38 C43 -46.6(16) . . . . ?
C28 C29 C38 C43 137.0(10) . . . . ?
C43 C38 C39 C40 2.6(16) . . . . ?
C29 C38 C39 C40 -176.1(10) . . . . ?
C38 C39 C40 C41 -1.0(16) . . . . ?
C39 C40 C41 C42 -1.6(15) . . . . ?
C39 C40 C41 C44 -178.6(9) . . . . ?
C40 C41 C42 C43 2.5(15) . . . . ?
C44 C41 C42 C43 179.6(9) . . . . ?
C41 C42 C43 C38 -0.9(16) . . . . ?
C39 C38 C43 C42 -1.7(15) . . . . ?
C29 C38 C43 C42 177.0(9) . . . . ?
C42 C41 C44 O4 -10.6(15) . . . . ?
C40 C41 C44 O4 166.2(10) . . . . ?
C42 C41 C44 O3 171.5(9) . . . . ?
C40 C41 C44 O3 -11.7(14) . . . . ?
C46 C47 C48 C49 -1.2(15) . . . . ?
C47 C48 C49 C50 3.8(14) . . . . ?
C47 C48 C49 C52 -171.3(9) . . . . ?
C48 C49 C50 C51 -3.9(14) . . . . ?
C52 C49 C50 C51 171.1(9) . . . . ?
C49 C50 C51 C46 1.3(15) . . . . ?
C50 C49 C52 C53 -127.5(10) . . . . ?
C48 C49 C52 C53 47.4(13) . . . . ?
C50 C49 C52 C57 47.8(15) . . . . ?
C48 C49 C52 C57 -137.4(10) . . . . ?
C57 C52 C53 C54 0.7(16) . . . . ?
C49 C52 C53 C54 176.6(10) . . . . ?
C52 C53 C54 C55 -1.4(16) . . . . ?
C52 C53 C54 C60 -173.9(10) . . . . ?
C53 C54 C55 O26 179.6(9) . . . . ?
C60 C54 C55 O26 -8.7(16) . . . . ?
C53 C54 C55 C56 1.7(14) . . . . ?
C60 C54 C55 C56 173.4(10) . . . . ?
O26 C55 C56 C57 -179.2(10) . . . . ?
C54 C55 C56 C57 -1.4(16) . . . . ?
O26 C55 C56 C68 4.6(14) . . . . ?
C54 C55 C56 C68 -177.6(9) . . . . ?
C55 C56 C57 O27 -177.1(9) . . . . ?
C68 C56 C57 O27 -1.1(15) . . . . ?
C55 C56 C57 C52 0.7(17) . . . . ?
C68 C56 C57 C52 176.7(9) . . . . ?
C53 C52 C57 C56 -0.3(16) . . . . ?
C49 C52 C57 C56 -175.7(11) . . . . ?
C53 C52 C57 O27 177.6(9) . . . . ?
C49 C52 C57 O27 2.2(15) . . . . ?
C55 C54 C60 C65 47.8(16) . . . . ?
C53 C54 C60 C65 -140.6(11) . . . . ?
C55 C54 C60 C61 -128.9(11) . . . . ?
C53 C54 C60 C61 42.7(14) . . . . ?
C65 C60 C61 C62 1.8(15) . . . . ?
C54 C60 C61 C62 178.8(9) . . . . ?
C60 C61 C62 C63 -2.7(16) . . . . ?
C61 C62 C63 C88 -176.6(9) . . . . ?
C61 C62 C63 C64 3.8(14) . . . . ?
C62 C63 C64 C65 -4.4(14) . . . . ?
C88 C63 C64 C65 176.0(10) . . . . ?
C63 C64 C65 C60 4.0(16) . . . . ?
C61 C60 C65 C64 -2.6(16) . . . . ?
C54 C60 C65 C64 -179.5(10) . . . . ?
C57 C56 C68 C73 72.4(14) . . . . ?
C55 C56 C68 C73 -111.4(11) . . . . ?
C57 C56 C68 C69 -99.2(12) . . . . ?
C55 C56 C68 C69 77.0(12) . . . . ?
C73 C68 C69 C70 0.8(16) . . . . ?
C56 C68 C69 C70 172.2(9) . . . . ?
C73 C68 C69 O24 -172.5(9) . . . . ?
C56 C68 C69 O24 -1.1(13) . . . . ?
C68 C69 C70 C71 4.2(15) . . . . ?
O24 C69 C70 C71 177.6(9) . . . . ?
C68 C69 C70 C81 176.0(10) . . . . ?
O24 C69 C70 C81 -10.6(15) . . . . ?
C69 C70 C71 C72 -2.3(15) . . . . ?
C81 C70 C71 C72 -174.7(9) . . . . ?
C70 C71 C72 C73 -4.2(15) . . . . ?
C70 C71 C72 C74 -178.0(9) . . . . ?
C69 C68 C73 O25 180.0(9) . . . . ?
C56 C68 C73 O25 8.6(15) . . . . ?
C69 C68 C73 C72 -7.3(15) . . . . ?
C56 C68 C73 C72 -178.6(9) . . . . ?
C71 C72 C73 C68 9.0(15) . . . . ?
C74 C72 C73 C68 -177.6(9) . . . . ?
C71 C72 C73 O25 -178.0(9) . . . . ?
C74 C72 C73 O25 -4.6(15) . . . . ?
C71 C72 C74 C79 66.4(17) . . . . ?
C73 C72 C74 C79 -107.2(16) . . . . ?
C71 C72 C74 C75 -108.3(13) . . . . ?
C73 C72 C74 C75 78.1(14) . . . . ?
C79 C74 C75 C76 -1(2) . . . . ?
C72 C74 C75 C76 174.3(13) . . . . ?
C74 C75 C76 C77 3(3) . . . . ?
C75 C76 C77 C78 3(3) . . . . ?
C75 C76 C77 C80 176.9(14) . . . . ?
C76 C77 C78 C79 -11(3) . . . . ?
C80 C77 C78 C79 174.7(18) . . . . ?
C75 C74 C79 C78 -7(3) . . . . ?
C72 C74 C79 C78 178.6(14) . . . . ?
C77 C78 C79 C74 13(3) . . . . ?
C78 C77 C80 O16 178.9(15) . . . . ?
C76 C77 C80 O16 4.8(18) . . . . ?
C78 C77 C80 O15 -4.0(18) . . . . ?
C76 C77 C80 O15 -178.1(13) . . . . ?
C78 C77 C80 Pr3 -4(2) . . . 2_556 ?
C76 C77 C80 Pr3 -178.6(13) . . . 2_556 ?
C69 C70 C81 C82 -43.1(16) . . . . ?
C71 C70 C81 C82 128.8(11) . . . . ?
C69 C70 C81 C86 140.1(11) . . . . ?
C71 C70 C81 C86 -48.1(14) . . . . ?
C86 C81 C82 C83 8.3(15) . . . . ?
C70 C81 C82 C83 -168.7(10) . . . . ?
C81 C82 C83 C84 -6.1(17) . . . . ?
C82 C83 C84 C85 -1.6(16) . . . . ?
C82 C83 C84 C87 178.6(9) . . . . ?
C83 C84 C85 C86 6.9(16) . . . . ?
C87 C84 C85 C86 -173.3(9) . . . . ?
C84 C85 C86 C81 -4.6(16) . . . . ?
C82 C81 C86 C85 -2.9(15) . . . . ?
C70 C81 C86 C85 174.1(10) . . . . ?
C83 C84 C87 O12 163.9(10) . . . . ?
C85 C84 C87 O12 -15.9(14) . . . . ?
C83 C84 C87 O11 -21.3(14) . . . . ?
C85 C84 C87 O11 158.9(9) . . . . ?
C62 C63 C88 O13 11.4(15) . . . . ?
C64 C63 C88 O13 -169.0(9) . . . . ?
C62 C63 C88 O14 -173.6(9) . . . . ?
C64 C63 C88 O14 6.0(15) . . . . ?
O17 C1S N1 C3S -1(2) . . . . ?
O17 C1S N1 C2S 179.7(14) . . . . ?
O18 C8S N2 C7S -177.7(16) . . . . ?
O18 C8S N2 C9S 4(2) . . . . ?
O19 C5S N3 C4S 176(2) . . . . ?
O19 C5S N3 C6S -3(3) . . . . ?
O4 C44 O3 Cd3 1.0(12) . . . 1_545 ?
C41 C44 O3 Cd3 178.6(7) . . . 1_545 ?
Pr3 C44 O3 Cd3 0.000(1) 1_545 . . 1_545 ?
O4 C44 O3 Pr3 1.0(12) . . . 1_545 ?
C41 C44 O3 Pr3 178.6(7) . . . 1_545 ?
Cd3 C44 O3 Pr3 0.000(1) 1_545 . . 1_545 ?
O3 C44 O4 Cd3 -0.9(11) . . . 1_545 ?
C41 C44 O4 Cd3 -178.4(8) . . . 1_545 ?
Pr3 C44 O4 Cd3 0.000(1) 1_545 . . 1_545 ?
O3 C44 O4 Pr3 -0.9(11) . . . 1_545 ?
C41 C44 O4 Pr3 -178.4(8) . . . 1_545 ?
Cd3 C44 O4 Pr3 0.000(1) 1_545 . . 1_545 ?
O6 C37 O5 Cd3 -5.3(8) . . . 1_445 ?
C36 C37 O5 Cd3 170.8(9) . . . 1_445 ?
Pr3 C37 O5 Cd3 0.000(0) 1_445 . . 1_445 ?
O6 C37 O5 Pr3 -5.3(8) . . . 1_445 ?
C36 C37 O5 Pr3 170.8(9) . . . 1_445 ?
O5 C37 O6 Cd3 5.5(8) . . . 1_445 ?
C36 C37 O6 Cd3 -171.0(7) . . . 1_445 ?
Pr3 C37 O6 Cd3 0.0 1_445 . . 1_445 ?
O5 C37 O6 Pr3 5.5(8) . . . 1_445 ?
C36 C37 O6 Pr3 -171.0(7) . . . 1_445 ?
O5 C37 O6 Pr1 -123.5(8) . . . 1_445 ?
C36 C37 O6 Pr1 60.0(13) . . . 1_445 ?
Pr3 C37 O6 Pr1 -129.0(9) 1_445 . . 1_445 ?
O5 C37 O6 Cd1 -123.5(8) . . . 1_445 ?
C36 C37 O6 Cd1 60.0(13) . . . 1_445 ?
Pr3 C37 O6 Cd1 -129.0(9) 1_445 . . 1_445 ?
O8 C45 O7 Cd2 -9.5(9) . . . 1_655 ?
C46 C45 O7 Cd2 175.2(7) . . . 1_655 ?
Pr2 C45 O7 Cd2 0.000(1) 1_655 . . 1_655 ?
O8 C45 O7 Pr2 -9.5(9) . . . 1_655 ?
C46 C45 O7 Pr2 175.2(7) . . . 1_655 ?
O8 C45 O7 Pr1 104.9(9) . . . . ?
C46 C45 O7 Pr1 -70.4(11) . . . . ?
Pr2 C45 O7 Pr1 114.4(7) 1_655 . . . ?
O7 C45 O8 Cd2 9.5(9) . . . 1_655 ?
C46 C45 O8 Cd2 -176.4(11) . . . 1_655 ?
Pr2 C45 O8 Cd2 0.000(1) 1_655 . . 1_655 ?
O7 C45 O8 Pr2 9.5(9) . . . 1_655 ?
C46 C45 O8 Pr2 -176.4(11) . . . 1_655 ?
O10 C20 O9 Cd1 61(2) . . . 2 ?
C17 C20 O9 Cd1 -119.3(17) . . . 2 ?
Pr2 C20 O9 Cd1 69.2(19) 2_455 . . 2 ?
O10 C20 O9 Pr1 61(2) . . . 2 ?
C17 C20 O9 Pr1 -119.3(17) . . . 2 ?
Pr2 C20 O9 Pr1 69.2(19) 2_455 . . 2 ?
O10 C20 O9 Pr2 -8.6(8) . . . 2_455 ?
C17 C20 O9 Pr2 171.6(11) . . . 2_455 ?
O9 C20 O10 Cd2 11.8(12) . . . 2_455 ?
C17 C20 O10 Cd2 -168.4(6) . . . 2_455 ?
Pr2 C20 O10 Cd2 0.000(2) 2_455 . . 2_455 ?
O9 C20 O10 Pr2 11.8(12) . . . 2_455 ?
C17 C20 O10 Pr2 -168.4(6) . . . 2_455 ?
O12 C87 O11 Cd1 -8.2(17) . . . 1_445 ?
C84 C87 O11 Cd1 177.3(6) . . . 1_445 ?
O12 C87 O11 Pr1 -8.2(17) . . . 1_445 ?
C84 C87 O11 Pr1 177.3(6) . . . 1_445 ?
O11 C87 O12 Cd2 -2.7(17) . . . 1_545 ?
C84 C87 O12 Cd2 171.4(6) . . . 1_545 ?
O11 C87 O12 Pr2 -2.7(17) . . . 1_545 ?
C84 C87 O12 Pr2 171.4(6) . . . 1_545 ?
O14 C88 O13 Pr2 -1.2(10) . . . . ?
C63 C88 O13 Pr2 174.1(8) . . . . ?
O13 C88 O14 Pr2 1.1(9) . . . . ?
C63 C88 O14 Pr2 -174.0(9) . . . . ?
O16 C80 O15 Cd3 -3.2(18) . . . 2_556 ?
C77 C80 O15 Cd3 -179.7(6) . . . 2_556 ?
Pr3 C80 O15 Cd3 0.000(6) 2_556 . . 2_556 ?
O16 C80 O15 Pr3 -3.2(18) . . . 2_556 ?
C77 C80 O15 Pr3 -179.7(6) . . . 2_556 ?
O15 C80 O16 Cd1 31(2) . . . 2_556 ?
C77 C80 O16 Cd1 -152.3(10) . . . 2_556 ?
Pr3 C80 O16 Cd1 29.2(14) 2_556 . . 2_556 ?
O15 C80 O16 Pr1 31(2) . . . 2_556 ?
C77 C80 O16 Pr1 -152.3(10) . . . 2_556 ?
Pr3 C80 O16 Pr1 29.2(14) 2_556 . . 2_556 ?
N1 C1S O17 Pr1 177.0(8) . . . . ?
N2 C8S O18 Pr1 -172.4(10) . . . . ?
C25 C26 O20 C23 107.3(9) . . . . ?
C27 C26 O20 C23 -75.7(11) . . . . ?
C29 C30 O21 C24 -76.4(12) . . . . ?
C25 C30 O21 C24 107.2(10) . . . . ?
C12 C11 O22 C21 -62.0(12) . . . . ?
C10 C11 O22 C21 120.9(9) . . . . ?
C12 C13 O23 C22 -100.4(10) . . . . ?
C8 C13 O23 C22 81.2(10) . . . . ?
C68 C69 O24 C66 90.2(11) . . . . ?
C70 C69 O24 C66 -83.4(11) . . . . ?
C68 C73 O25 C67 77.1(15) . . . . ?
C72 C73 O25 C67 -95.6(14) . . . . ?
C56 C55 O26 C59 -109.0(12) . . . . ?
C54 C55 O26 C59 73.1(13) . . . . ?
C56 C57 O27 C58 -115.8(11) . . . . ?
C52 C57 O27 C58 66.3(11) . . . . ?
Pr3 O1 C1 O2 -3.1(11) . . . . ?
Pr3 O1 C1 C2 -177.4(7) . . . . ?
C7 C2 C1 O1 -161.7(10) . . . . ?
C3 C2 C1 O1 15.3(15) . . . . ?
C7 C2 C1 O2 23.9(15) . . . . ?
C3 C2 C1 O2 -159.2(9) . . . . ?
C7 C2 C1 Pr3 -170(3) . . . . ?
C3 C2 C1 Pr3 7(4) . . . . ?
O1 C1 O2 Pr1 -75.9(18) . . . . ?
C2 C1 O2 Pr1 98.7(14) . . . . ?
Pr3 C1 O2 Pr1 -78.2(14) . . . . ?
O1 C1 O2 Pr3 2.3(8) . . . . ?
C2 C1 O2 Pr3 176.9(8) . . . . ?
C48 C47 C46 C45 -177.4(9) . . . . ?
C48 C47 C46 C51 -1.5(14) . . . . ?
O8 C45 C46 C47 168.9(11) . . . . ?
O7 C45 C46 C47 -16.9(14) . . . . ?
Pr2 C45 C46 C47 6(4) 1_655 . . . ?
O8 C45 C46 C51 -7.1(16) . . . . ?
O7 C45 C46 C51 167.2(8) . . . . ?
Pr2 C45 C46 C51 -170(3) 1_655 . . . ?
C50 C51 C46 C47 1.5(14) . . . . ?
C50 C51 C46 C45 177.8(9) . . . . ?

_refine_diff_density_max         2.798
_refine_diff_density_min         -2.960
_refine_diff_density_rms         0.166

_shelxl_version_number           2014/5
####################################################################### 
# 
# 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_Sm@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048086'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H104 Cd1.72 N6 O29 Sm1.28'
_chemical_formula_sum            'C104 H104 Cd1.72 N6 O29 Sm1.28'
_chemical_formula_weight         2287.86

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'
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'
Sm Sm -0.1638 3.4418 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.813(4)
_cell_length_b                   18.213(4)
_cell_length_c                   27.961(6)
_cell_angle_alpha                104.736(4)
_cell_angle_beta                 91.538(4)
_cell_angle_gamma                107.955(4)
_cell_volume                     7360(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_F_000             2518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44824
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.758
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             32018
_reflns_number_gt                15300
_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.
 
 _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    SHELX-97

_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         32018
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2537
_refine_ls_wR_factor_gt          0.2151
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          2.916
_refine_ls_shift/su_mean         0.013

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
Sm1 Sm 0.35875(4) 0.14671(4) 0.74135(2) 0.0550(3) Uani 0.162(10) 1 d . . P . .
Cd1 Cd 0.35875(4) 0.14671(4) 0.74135(2) 0.0550(3) Uani 0.838(10) 1 d . . P . .
Sm2 Sm 0.16982(3) 0.23356(2) 0.73177(2) 0.03842(17) Uani 0.833(11) 1 d . . P .
.
Cd2 Cd 0.16982(3) 0.23356(2) 0.73177(2) 0.03842(17) Uani 0.167(11) 1 d . . P .
.
Sm3 Sm 0.02269(4) 0.36610(4) 0.78257(3) 0.0614(3) Uani 0.288(10) 1 d . . P . .
Cd3 Cd 0.02269(4) 0.36610(4) 0.78257(3) 0.0614(3) Uani 0.712(10) 1 d . . P . .
O1 O 0.3149(4) 0.3269(3) 0.7658(2) 0.0588(16) Uani 1 1 d . . . . .
O2 O 0.4237(4) 0.2757(4) 0.7652(2) 0.0608(17) Uani 1 1 d . . . . .
O3 O 0.8356(5) 0.7019(4) 1.1846(3) 0.077(2) Uani 1 1 d . . . . .
O4 O 0.9332(6) 0.6460(4) 1.1467(2) 0.082(2) Uani 1 1 d . . . . .
O5 O 1.2430(4) 1.0328(4) 0.7471(2) 0.0577(16) Uani 1 1 d . . . . .
O6 O 1.2239(4) 1.1554(3) 0.7757(2) 0.0548(16) Uani 1 1 d . . . . .
N6 N 0.980(2) 0.6526(14) 0.8379(10) 0.37(2) Uani 1 1 d . . . . .
H6A H 0.9933 0.6086 0.8235 0.444 Uiso 1 1 calc R U . . .
H6B H 1.0289 0.6857 0.8579 0.444 Uiso 1 1 calc R U . . .
O7 O 0.4745(4) 1.1013(4) 0.7430(2) 0.0659(18) Uani 1 1 d . . . . .
O8 O 0.4259(5) 1.1297(4) 0.8165(3) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.6393(4) 0.7159(4) 0.8235(3) 0.0686(19) Uani 1 1 d . . . . .
O10 O 0.8240(5) 0.8549(4) 0.9785(3) 0.073(2) Uani 1 1 d . . . . .
O11 O 0.6133(4) 0.8728(4) 0.8896(3) 0.078(2) Uani 1 1 d . . . . .
O12 O 0.9010(4) 0.8429(3) 0.8763(2) 0.0569(16) Uani 1 1 d . . . . .
O13 O 0.4736(4) 0.6622(3) 0.6365(2) 0.0544(16) Uani 1 1 d . . . . .
O14 O 0.7701(4) 0.6489(4) 0.6377(2) 0.0622(17) Uani 1 1 d . . . . .
O15 O 0.5971(4) 0.6508(4) 0.5312(2) 0.0630(17) Uani 1 1 d . . . . .
O16 O 0.6955(4) 0.8042(4) 0.7018(2) 0.0573(16) Uani 1 1 d . . . . .
O17 O 0.1497(4) 0.4763(3) 0.7756(2) 0.0499(14) Uani 1 1 d . . . . .
O18 O 0.1381(4) 0.3556(3) 0.73202(19) 0.0436(13) Uani 1 1 d . . . . .
O19 O 0.9154(4) 0.4273(3) 0.7878(2) 0.0587(16) Uani 1 1 d . . . . .
O20 O 0.9658(5) 0.4042(4) 0.7140(3) 0.0690(19) Uani 1 1 d . . . . .
O21 O 1.0206(4) 1.1957(4) 0.7489(3) 0.0694(19) Uani 1 1 d . . . . .
O22 O 0.9117(4) 1.2476(4) 0.7501(3) 0.0708(19) Uani 1 1 d . . . . .
O23 O 0.7285(4) 0.7887(4) 0.3247(2) 0.0576(16) Uani 1 1 d . . . . .
O24 O 0.6492(4) 0.8727(3) 0.3403(2) 0.0593(17) Uani 1 1 d . . . . .
O25 O 0.0907(4) 0.2248(3) 0.6511(2) 0.0579(16) Uani 1 1 d . . . . .
O26 O 0.1103(5) 0.0893(4) 0.6840(2) 0.0652(18) Uani 1 1 d . . . . .
N1 N 0.0321(7) -0.0295(5) 0.6330(4) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.3958(7) 0.3344(6) 0.7748(4) 0.061(3) Uani 1 1 d . . . . .
C2 C 0.4611(5) 0.4152(5) 0.7993(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.5445(7) 0.4215(6) 0.8199(4) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.5601 0.3752 0.8159 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6053(6) 0.4948(5) 0.8461(3) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.6600 0.4966 0.8603 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5859(7) 0.5671(6) 0.8519(4) 0.071(3) Uani 1 1 d . . . . .
C6 C 0.5008(7) 0.5593(6) 0.8282(4) 0.087(4) Uani 1 1 d . . . . .
H6 H 0.4865 0.6054 0.8287 0.105 Uiso 1 1 calc R U . . .
C7 C 0.4398(8) 0.4855(6) 0.8048(5) 0.097(4) Uani 1 1 d . . . . .
H7 H 0.3832 0.4823 0.7924 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6463(6) 0.6430(5) 0.8839(4) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.6823(7) 0.6441(5) 0.9287(4) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.6673 0.5965 0.9380 0.085 Uiso 1 1 calc R U . . .
C10 C 0.7407(6) 0.7134(6) 0.9615(4) 0.066(3) Uani 1 1 d . . . . .
C11 C 0.7621(6) 0.7843(5) 0.9471(3) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.7294(6) 0.7847(5) 0.9021(3) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.6738(6) 0.7156(6) 0.8707(3) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.7763(6) 0.7091(5) 1.0113(3) 0.055(2) Uani 1 1 d G . . . .
C15 C 0.7348(6) 0.7206(7) 1.0533(3) 0.094(4) Uani 1 1 d G . . . .
H15 H 0.6834 0.7353 1.0531 0.113 Uiso 1 1 calc R U . . .
C16 C 0.7683(8) 0.7104(8) 1.0956(4) 0.098(4) Uani 1 1 d G . . . .
H16 H 0.7378 0.7184 1.1234 0.118 Uiso 1 1 calc R U . . .
C17 C 0.8398(7) 0.6905(5) 1.1003(3) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.8868(13) 0.6859(14) 1.0615(6) 0.186(10) Uani 1 1 d . . . . .
H18 H 0.9419 0.6783 1.0647 0.223 Uiso 1 1 calc R U . . .
C19 C 0.8547(13) 0.6924(15) 1.0152(6) 0.209(11) Uani 1 1 d . . . . .
H19 H 0.8866 0.6854 0.9879 0.251 Uiso 1 1 calc R U . . .
C20 C 0.8723(7) 0.6746(6) 1.1451(3) 0.058(2) Uani 1 1 d . . . . .
C21 C 0.6962(9) 0.6995(7) 0.7854(4) 0.088(4) Uani 1 1 d . . . . .
H21A H 0.6686 0.6972 0.7538 0.132 Uiso 1 1 calc R U . . .
H21B H 0.7047 0.6490 0.7838 0.132 Uiso 1 1 calc R U . . .
H21C H 0.7531 0.7414 0.7933 0.132 Uiso 1 1 calc R U . . .
C22 C 0.7946(15) 0.9018(9) 1.0184(8) 0.217(12) Uani 1 1 d . . . . .
H22A H 0.8251 0.9577 1.0219 0.326 Uiso 1 1 calc R U . . .
H22B H 0.8075 0.8892 1.0485 0.326 Uiso 1 1 calc R U . . .
H22C H 0.7313 0.8906 1.0121 0.326 Uiso 1 1 calc R U . . .
C23 C 0.7583(5) 0.8588(5) 0.8840(3) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.8475(6) 0.8865(5) 0.8717(3) 0.052(2) Uani 1 1 d . . . . .
C25 C 0.8736(6) 0.9535(5) 0.8527(3) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.8129(6) 0.9905(5) 0.8470(3) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.8316 1.0361 0.8356 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7245(6) 0.9648(5) 0.8571(3) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.7015(6) 0.9007(5) 0.8774(3) 0.051(2) Uani 1 1 d . . . . .
C29 C 0.9832(7) 0.8857(7) 0.9108(4) 0.085(3) Uani 1 1 d . . . . .
H29A H 1.0149 0.8492 0.9127 0.128 Uiso 1 1 calc R U . . .
H29B H 0.9681 0.9074 0.9432 0.128 Uiso 1 1 calc R U . . .
H29C H 1.0203 0.9286 0.8990 0.128 Uiso 1 1 calc R U . . .
C30 C 0.5350(12) 0.8289(12) 0.8492(8) 0.181(8) Uani 1 1 d . . . . .
H30A H 0.4831 0.8043 0.8637 0.271 Uiso 1 1 calc R U . . .
H30B H 0.5494 0.7882 0.8248 0.271 Uiso 1 1 calc R U . . .
H30C H 0.5229 0.8663 0.8335 0.271 Uiso 1 1 calc R U . . .
C31 C 0.9635(5) 0.9818(5) 0.8343(3) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.9945(5) 0.9294(5) 0.7999(3) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.9639 0.8745 0.7909 0.060 Uiso 1 1 calc R U . . .
C33 C 1.0720(6) 0.9598(6) 0.7789(3) 0.057(2) Uani 1 1 d . . . . .
H33 H 1.0940 0.9249 0.7564 0.068 Uiso 1 1 calc R U . . .
C34 C 1.1168(6) 1.0425(5) 0.7913(3) 0.049(2) Uani 1 1 d . . . . .
C35 C 1.0846(6) 1.0943(5) 0.8274(4) 0.057(2) Uani 1 1 d . . . . .
H35 H 1.1150 1.1493 0.8369 0.069 Uiso 1 1 calc R U . . .
C36 C 1.0092(5) 1.0639(5) 0.8484(3) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.9884 1.0982 0.8721 0.056 Uiso 1 1 calc R U . . .
C37 C 1.1996(6) 1.0753(6) 0.7696(3) 0.054(2) Uani 1 1 d . . . . .
C38 C 0.6615(6) 1.0059(5) 0.8435(3) 0.047(2) Uani 1 1 d . . . . .
C39 C 0.6664(5) 1.0215(5) 0.7979(3) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.7099 1.0096 0.7785 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6094(6) 1.0538(5) 0.7802(3) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.6133 1.0630 0.7490 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5447(6) 1.0731(5) 0.8095(3) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.5423(7) 1.0612(6) 0.8555(4) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.5018 1.0761 0.8761 0.077 Uiso 1 1 calc R U . . .
C43 C 0.6023(6) 1.0254(6) 0.8722(4) 0.061(3) Uani 1 1 d . . . . .
H43 H 0.5996 1.0159 0.9034 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4768(7) 1.1046(6) 0.7897(4) 0.065(3) Uani 1 1 d . . . . .
C45 C 0.1742(5) 0.4321(5) 0.7448(3) 0.0396(18) Uani 1 1 d . . . . .
C46 C 0.2562(5) 0.4672(5) 0.7187(3) 0.0404(18) Uani 1 1 d . . . . .
C47 C 0.2868(5) 0.4191(5) 0.6859(3) 0.048(2) Uani 1 1 d . . . . .
H47 H 0.2547 0.3645 0.6760 0.058 Uiso 1 1 calc R U . . .
C48 C 0.3655(6) 0.4468(6) 0.6655(3) 0.059(2) Uani 1 1 d . . . . .
H48 H 0.3847 0.4116 0.6415 0.071 Uiso 1 1 calc R U . . .
C49 C 0.4158(6) 0.5292(5) 0.6818(3) 0.050(2) Uani 1 1 d . . . . .
C50 C 0.3793(5) 0.5800(5) 0.7137(3) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.4080 0.6353 0.7220 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3018(6) 0.5500(5) 0.7331(3) 0.055(2) Uani 1 1 d . . . . .
H51 H 0.2795 0.5845 0.7558 0.066 Uiso 1 1 calc R U . . .
C52 C 0.5049(6) 0.5586(5) 0.6665(3) 0.049(2) Uani 1 1 d . . . . .
C53 C 0.5688(6) 0.5249(5) 0.6766(3) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.5511 0.4802 0.6888 0.067 Uiso 1 1 calc R U . . .
C54 C 0.6596(5) 0.5558(5) 0.6690(3) 0.049(2) Uani 1 1 d . . . . .
C55 C 0.6826(6) 0.6177(5) 0.6476(3) 0.052(2) Uani 1 1 d . . . . .
C56 C 0.6216(5) 0.6545(5) 0.6363(3) 0.045(2) Uani 1 1 d . . . . .
C57 C 0.5335(6) 0.6234(5) 0.6455(3) 0.047(2) Uani 1 1 d . . . . .
C58 C 0.4068(6) 0.6183(6) 0.5934(3) 0.065(3) Uani 1 1 d . . . . .
H58A H 0.3706 0.6504 0.5890 0.097 Uiso 1 1 calc R U . . .
H58B H 0.3695 0.5689 0.5985 0.097 Uiso 1 1 calc R U . . .
H58C H 0.4364 0.6068 0.5642 0.097 Uiso 1 1 calc R U . . .
C59 C 0.8334(6) 0.6989(6) 0.6788(4) 0.071(3) Uani 1 1 d . . . . .
H59A H 0.8923 0.7114 0.6683 0.107 Uiso 1 1 calc R U . . .
H59B H 0.8310 0.6715 0.7041 0.107 Uiso 1 1 calc R U . . .
H59C H 0.8200 0.7476 0.6918 0.107 Uiso 1 1 calc R U . . .
C60 C 0.7218(6) 0.5185(5) 0.6851(4) 0.055(2) Uani 1 1 d . . . . .
C61 C 0.7165(6) 0.5032(5) 0.7319(4) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.6708 0.5114 0.7505 0.073 Uiso 1 1 calc R U . . .
C62 C 0.7811(6) 0.4750(6) 0.7505(4) 0.066(3) Uani 1 1 d . . . . .
H62 H 0.7791 0.4675 0.7822 0.079 Uiso 1 1 calc R U . . .
C63 C 0.8460(6) 0.4589(5) 0.7229(3) 0.049(2) Uani 1 1 d . . . . .
C64 C 0.8513(7) 0.4704(5) 0.6747(3) 0.061(3) Uani 1 1 d . . . . .
H64 H 0.8949 0.4588 0.6553 0.073 Uiso 1 1 calc R U . . .
C65 C 0.7860(7) 0.5011(5) 0.6570(4) 0.064(3) Uani 1 1 d . . . . .
H65 H 0.7878 0.5091 0.6254 0.077 Uiso 1 1 calc R U . . .
C66 C 0.9129(7) 0.4280(5) 0.7432(3) 0.055(2) Uani 1 1 d . . . . .
C67 C 0.6497(6) 0.7264(5) 0.6175(3) 0.046(2) Uani 1 1 d . . . . .
C68 C 0.6865(5) 0.8016(5) 0.6515(3) 0.047(2) Uani 1 1 d . . . . .
C69 C 0.7113(5) 0.8725(5) 0.6374(3) 0.045(2) Uani 1 1 d . . . . .
C70 C 0.6970(6) 0.8651(5) 0.5874(3) 0.050(2) Uani 1 1 d . . . . .
H70 H 0.7113 0.9120 0.5774 0.059 Uiso 1 1 calc R U . . .
C71 C 0.6630(5) 0.7932(5) 0.5514(3) 0.046(2) Uani 1 1 d . . . . .
C72 C 0.6400(6) 0.7229(5) 0.5678(3) 0.051(2) Uani 1 1 d . . . . .
C73 C 0.6244(6) 0.8226(6) 0.7285(3) 0.061(2) Uani 1 1 d . . . . .
H73A H 0.6369 0.8272 0.7632 0.091 Uiso 1 1 calc R U . . .
H73B H 0.5688 0.7805 0.7153 0.091 Uiso 1 1 calc R U . . .
H73C H 0.6201 0.8725 0.7250 0.091 Uiso 1 1 calc R U . . .
C74 C 0.6368(8) 0.5895(6) 0.5253(4) 0.085(4) Uani 1 1 d . . . . .
H74A H 0.6268 0.5589 0.4910 0.128 Uiso 1 1 calc R U . . .
H74B H 0.6106 0.5549 0.5455 0.128 Uiso 1 1 calc R U . . .
H74C H 0.7000 0.6134 0.5355 0.128 Uiso 1 1 calc R U . . .
C75 C 0.7613(6) 0.9535(5) 0.6710(3) 0.048(2) Uani 1 1 d . . . . .
C76 C 0.8350(6) 0.9656(5) 0.7045(3) 0.054(2) Uani 1 1 d . . . . .
H76 H 0.8440 0.9216 0.7121 0.065 Uiso 1 1 calc R U . . .
C77 C 0.8938(6) 1.0404(5) 0.7260(3) 0.049(2) Uani 1 1 d . . . . .
H77 H 0.9471 1.0463 0.7438 0.058 Uiso 1 1 calc R U . . .
C78 C 0.8745(6) 1.1083(5) 0.7215(3) 0.052(2) Uani 1 1 d . . . . .
C79 C 0.7958(6) 1.0976(5) 0.6924(3) 0.051(2) Uani 1 1 d . . . . .
H79 H 0.7800 1.1420 0.6904 0.061 Uiso 1 1 calc R U . . .
C80 C 0.7413(6) 1.0206(5) 0.6665(3) 0.050(2) Uani 1 1 d . . . . .
H80 H 0.6909 1.0141 0.6459 0.060 Uiso 1 1 calc R U . . .
C81 C 0.9399(6) 1.1891(5) 0.7410(3) 0.051(2) Uani 1 1 d . . . . .
C82 C 0.6586(6) 0.7937(5) 0.4987(3) 0.0439(19) Uani 1 1 d . . . . .
C83 C 0.7054(6) 0.7527(5) 0.4650(3) 0.052(2) Uani 1 1 d . . . . .
H83 H 0.7305 0.7178 0.4743 0.063 Uiso 1 1 calc R U . . .
C84 C 0.7135(6) 0.7644(5) 0.4193(3) 0.052(2) Uani 1 1 d . . . . .
H84 H 0.7461 0.7385 0.3980 0.062 Uiso 1 1 calc R U . . .
C85 C 0.6746(5) 0.8142(5) 0.4029(3) 0.046(2) Uani 1 1 d . . . . .
C86 C 0.6259(6) 0.8517(5) 0.4353(3) 0.046(2) Uani 1 1 d . . . . .
H86 H 0.5971 0.8834 0.4249 0.056 Uiso 1 1 calc R U . . .
C87 C 0.6195(6) 0.8429(5) 0.4826(3) 0.048(2) Uani 1 1 d . . . . .
H87 H 0.5886 0.8704 0.5040 0.057 Uiso 1 1 calc R U . . .
C88 C 0.6856(6) 0.8269(5) 0.3527(3) 0.047(2) Uani 1 1 d . . . . .
C89 C 0.0468(7) 0.0445(6) 0.6545(4) 0.063(3) Uani 1 1 d . . . . .
H89 H 0.0041 0.0664 0.6467 0.076 Uiso 1 1 calc R U . . .
C90 C -0.0495(10) -0.0777(8) 0.5991(6) 0.139(6) Uani 1 1 d . . . . .
H90A H -0.0339 -0.0959 0.5662 0.209 Uiso 1 1 calc R U . . .
H90B H -0.0873 -0.0456 0.5983 0.209 Uiso 1 1 calc R U . . .
H90C H -0.0807 -0.1232 0.6104 0.209 Uiso 1 1 calc R U . . .
C91 C 0.0924(12) -0.0706(9) 0.6408(6) 0.150(7) Uani 1 1 d . . . . .
H91A H 0.1052 -0.0982 0.6092 0.225 Uiso 1 1 calc R U . . .
H91B H 0.0657 -0.1087 0.6588 0.225 Uiso 1 1 calc R U . . .
H91C H 0.1469 -0.0325 0.6595 0.225 Uiso 1 1 calc R U . . .
O29 O 0.0057(12) 0.8933(9) 0.4350(5) 0.187(6) Uani 1 1 d . . . . .
N2 N 0.1577(13) 0.9448(10) 0.4718(7) 0.177(7) Uani 1 1 d . . . . .
C98 C 0.1379(12) 1.0069(9) 0.5100(6) 0.172(10) Uani 1 1 d . . . . .
H98A H 0.1790 1.0586 0.5107 0.257 Uiso 1 1 calc R U . . .
H98B H 0.1438 0.9972 0.5419 0.257 Uiso 1 1 calc R U . . .
H98C H 0.0778 1.0057 0.5024 0.257 Uiso 1 1 calc R U . . .
C99 C 0.0948(18) 0.8877(15) 0.4337(10) 0.210(12) Uani 1 1 d . . . . .
H99 H 0.1091 0.8493 0.4095 0.252 Uiso 1 1 calc R U . . .
C100 C 0.2407(15) 0.9381(10) 0.4848(11) 0.236(14) Uani 1 1 d . . . . .
H10A H 0.2368 0.9159 0.5127 0.353 Uiso 1 1 calc R U . . .
H10B H 0.2854 0.9903 0.4936 0.353 Uiso 1 1 calc R U . . .
H10C H 0.2566 0.9036 0.4571 0.353 Uiso 1 1 calc R U . . .
O28 O 0.3987(13) 0.9016(12) 0.3974(9) 0.272(9) Uani 1 1 d . . . . .
N3 N 0.3711(12) 0.7701(9) 0.3408(6) 0.160(7) Uani 1 1 d . . . . .
C95 C 0.4206(13) 0.8505(14) 0.3550(8) 0.140(6) Uani 1 1 d . . . . .
H95 H 0.4672 0.8711 0.3376 0.168 Uiso 1 1 calc R U . . .
C96 C 0.2793(9) 0.7463(8) 0.3657(8) 0.171(9) Uani 1 1 d . . . . .
H96A H 0.2760 0.7019 0.3789 0.256 Uiso 1 1 calc R U . . .
H96B H 0.2293 0.7313 0.3409 0.256 Uiso 1 1 calc R U . . .
H96C H 0.2780 0.7914 0.3920 0.256 Uiso 1 1 calc R U . . .
C97 C 0.4242(16) 0.7241(12) 0.3157(8) 0.207(10) Uani 1 1 d . . . . .
H97A H 0.4152 0.6773 0.3273 0.311 Uiso 1 1 calc R U . . .
H97B H 0.4862 0.7563 0.3226 0.311 Uiso 1 1 calc R U . . .
H97C H 0.4065 0.7081 0.2805 0.311 Uiso 1 1 calc R U . . .
C103 C -0.102(2) 0.6794(16) 0.5473(9) 0.275(15) Uani 1 1 d . . . . .
H10D H -0.1364 0.7111 0.5642 0.412 Uiso 1 1 calc R U . . .
H10E H -0.0413 0.7013 0.5628 0.412 Uiso 1 1 calc R U . . .
H10F H -0.1272 0.6251 0.5490 0.412 Uiso 1 1 calc R U . . .
C102 C -0.1528(13) 0.5844(14) 0.4367(13) 0.285(18) Uani 1 1 d . . . . .
H10G H -0.1762 0.5417 0.4518 0.427 Uiso 1 1 calc R U . . .
H10H H -0.1074 0.5739 0.4166 0.427 Uiso 1 1 calc R U . . .
H10I H -0.2002 0.5880 0.4162 0.427 Uiso 1 1 calc R U . . .
O27 O 0.2616(9) 0.5445(7) 0.4734(5) 0.154(4) Uani 1 1 d . . . . .
N4 N 0.3576(9) 0.6660(8) 0.4709(5) 0.124(4) Uani 1 1 d . . . . .
C92 C 0.3756(14) 0.7555(10) 0.4912(10) 0.227(12) Uani 1 1 d . . . . .
H92A H 0.3891 0.7807 0.4649 0.341 Uiso 1 1 calc R U . . .
H92B H 0.4254 0.7777 0.5168 0.341 Uiso 1 1 calc R U . . .
H92C H 0.3236 0.7648 0.5049 0.341 Uiso 1 1 calc R U . . .
C93 C 0.2846(13) 0.6186(11) 0.4832(8) 0.160(8) Uani 1 1 d . . . . .
H93 H 0.2470 0.6433 0.5008 0.192 Uiso 1 1 calc R U . . .
C94 C 0.4214(13) 0.6344(10) 0.4447(6) 0.158(7) Uani 1 1 d . . . . .
H94A H 0.3970 0.5769 0.4335 0.237 Uiso 1 1 calc R U . . .
H94B H 0.4756 0.6500 0.4665 0.237 Uiso 1 1 calc R U . . .
H94C H 0.4340 0.6553 0.4165 0.237 Uiso 1 1 calc R U . . .
C202 C 0.910(2) 0.6258(17) 0.8742(10) 0.34(3) Uani 1 1 d . . . . .
H20A H 0.9396 0.6169 0.9016 0.503 Uiso 1 1 calc R U . . .
H20B H 0.8639 0.5770 0.8566 0.503 Uiso 1 1 calc R U . . .
H20C H 0.8840 0.6671 0.8865 0.503 Uiso 1 1 calc R U . . .
C200 C 0.9737(19) 0.6994(15) 0.7874(12) 0.34(2) Uani 1 1 d . . . . .
H20D H 1.0321 0.7183 0.7772 0.503 Uiso 1 1 calc R U . . .
H20E H 0.9518 0.7438 0.7990 0.503 Uiso 1 1 calc R U . . .
H20F H 0.9337 0.6606 0.7596 0.503 Uiso 1 1 calc R U . . .
N5 N -0.1039(14) 0.681(2) 0.4860(6) 0.40(2) Uani 1 1 d . . . . .
H5A H -0.0477 0.7027 0.4804 0.482 Uiso 1 1 calc R U . . .
H5B H -0.1337 0.7134 0.4820 0.482 Uiso 1 1 calc R U . . .


_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
Sm1 O2 2.167(6) . ?
Sm1 O24 2.213(6) 2_666 ?
Sm1 O7 2.233(6) 1_545 ?
Sm1 O5 2.351(6) 1_445 ?
Sm1 O6 2.395(6) 1_445 ?
Sm1 O8 2.460(6) 1_545 ?
Sm1 C44 2.678(9) 1_545 ?
Sm1 C37 2.694(9) 1_445 ?
Sm1 C88 2.897(7) 2_666 ?
Sm1 O23 2.944(6) 2_666 ?
Sm1 Sm2 3.8190(10) . ?
Sm2 O23 2.336(6) 2_666 ?
Sm2 O21 2.345(6) 1_445 ?
Sm2 O3 2.353(7) 2_667 ?
Sm2 O1 2.391(6) . ?
Sm2 O6 2.420(5) 1_445 ?
Sm2 O18 2.422(5) . ?
Sm2 O26 2.489(6) . ?
Sm2 O25 2.493(5) . ?
Sm2 Sm3 3.8928(10) . ?
Sm3 O4 2.165(6) 2_667 ?
Sm3 O22 2.268(6) 1_445 ?
Sm3 O19 2.289(6) 1_455 ?
Sm3 O18 2.363(6) . ?
Sm3 O17 2.415(5) . ?
Sm3 O20 2.435(6) 1_455 ?
Sm3 C66 2.688(9) 1_455 ?
Sm3 C45 2.703(8) . ?
Sm3 C20 2.956(10) 2_667 ?
Sm3 C81 2.977(9) 1_445 ?
O1 C1 1.255(11) . ?
O2 C1 1.250(10) . ?
O3 C20 1.317(11) . ?
O3 Cd2 2.353(7) 2_667 ?
O3 Sm2 2.353(7) 2_667 ?
O4 C20 1.232(11) . ?
O4 Cd3 2.164(6) 2_667 ?
O4 Sm3 2.164(6) 2_667 ?
O5 C37 1.252(10) . ?
O5 Cd1 2.351(6) 1_665 ?
O5 Sm1 2.351(6) 1_665 ?
O6 C37 1.353(10) . ?
O6 Cd1 2.395(6) 1_665 ?
O6 Sm1 2.395(6) 1_665 ?
O6 Cd2 2.420(5) 1_665 ?
O6 Sm2 2.420(5) 1_665 ?
N6 C202 1.57(4) . ?
N6 C200 1.84(4) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
O7 C44 1.290(11) . ?
O7 Cd1 2.233(6) 1_565 ?
O7 Sm1 2.233(6) 1_565 ?
O8 C44 1.226(12) . ?
O8 Cd1 2.460(6) 1_565 ?
O8 Sm1 2.460(6) 1_565 ?
O9 C13 1.415(10) . ?
O9 C21 1.445(12) . ?
O10 C22 1.407(16) . ?
O10 C11 1.410(10) . ?
O11 C28 1.413(10) . ?
O11 C30 1.519(19) . ?
O12 C24 1.349(9) . ?
O12 C29 1.467(11) . ?
O13 C57 1.397(9) . ?
O13 C58 1.459(10) . ?
O14 C55 1.389(10) . ?
O14 C59 1.413(11) . ?
O15 C72 1.402(10) . ?
O15 C74 1.417(10) . ?
O16 C68 1.397(9) . ?
O16 C73 1.444(10) . ?
O17 C45 1.182(8) . ?
O18 C45 1.281(9) . ?
O19 C66 1.248(10) . ?
O19 Cd3 2.289(6) 1_655 ?
O19 Sm3 2.289(6) 1_655 ?
O20 C66 1.278(11) . ?
O20 Cd3 2.435(6) 1_655 ?
O20 Sm3 2.435(6) 1_655 ?
O21 C81 1.252(10) . ?
O21 Cd2 2.345(6) 1_665 ?
O21 Sm2 2.345(6) 1_665 ?
O22 C81 1.248(10) . ?
O22 Cd3 2.268(6) 1_665 ?
O22 Sm3 2.268(6) 1_665 ?
O23 C88 1.264(10) . ?
O23 Cd2 2.336(6) 2_666 ?
O23 Sm2 2.336(6) 2_666 ?
O23 Sm1 2.944(6) 2_666 ?
O24 C88 1.257(9) . ?
O24 Cd1 2.213(6) 2_666 ?
O24 Sm1 2.213(6) 2_666 ?
O26 C89 1.209(11) . ?
N1 C89 1.272(11) . ?
N1 C91 1.424(15) . ?
N1 C90 1.465(16) . ?
C1 C2 1.487(12) . ?
C2 C3 1.384(12) . ?
C2 C7 1.394(13) . ?
C3 C4 1.386(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.434(13) . ?
C5 C8 1.461(13) . ?
C6 C7 1.373(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.356(12) . ?
C8 C13 1.407(11) . ?
C9 C10 1.390(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(11) . ?
C10 C14 1.518(11) . ?
C11 C12 1.348(11) . ?
C12 C13 1.358(12) . ?
C12 C23 1.507(10) . ?
C14 C15 1.362(7) . ?
C14 C19 1.372(16) . ?
C15 C16 1.362(7) . ?
C15 H15 0.9299 . ?
C16 C17 1.301(13) . ?
C16 H16 0.9299 . ?
C17 C18 1.330(16) . ?
C17 C20 1.471(12) . ?
C18 C19 1.424(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 Sm3 2.956(10) 2_667 ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.381(11) . ?
C23 C24 1.428(11) . ?
C24 C25 1.404(10) . ?
C25 C26 1.360(10) . ?
C25 C31 1.508(11) . ?
C26 C27 1.392(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(11) . ?
C27 C38 1.511(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.387(11) . ?
C31 C36 1.391(11) . ?
C32 C33 1.392(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.417(12) . ?
C34 C37 1.477(11) . ?
C35 C36 1.367(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 Cd1 2.694(9) 1_665 ?
C37 Sm1 2.694(9) 1_665 ?
C38 C43 1.323(12) . ?
C38 C39 1.374(11) . ?
C39 C40 1.362(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.400(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.357(12) . ?
C41 C44 1.517(11) . ?
C42 C43 1.433(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 Cd1 2.678(9) 1_565 ?
C44 Sm1 2.678(9) 1_565 ?
C45 C46 1.549(11) . ?
C46 C47 1.312(11) . ?
C46 C51 1.402(11) . ?
C47 C48 1.387(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.410(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(11) . ?
C49 C52 1.464(11) . ?
C50 C51 1.368(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.390(11) . ?
C52 C57 1.406(10) . ?
C53 C54 1.416(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(11) . ?
C54 C60 1.475(11) . ?
C55 C56 1.403(11) . ?
C56 C57 1.391(11) . ?
C56 C67 1.482(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C65 1.365(12) . ?
C60 C61 1.405(12) . ?
C61 C62 1.417(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.359(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.418(12) . ?
C63 C66 1.503(11) . ?
C64 C65 1.446(11) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 Cd3 2.688(9) 1_655 ?
C66 Sm3 2.688(9) 1_655 ?
C67 C72 1.375(11) . ?
C67 C68 1.391(11) . ?
C68 C69 1.392(10) . ?
C69 C70 1.374(10) . ?
C69 C75 1.491(11) . ?
C70 C71 1.374(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.414(10) . ?
C71 C82 1.478(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C80 1.388(10) . ?
C75 C76 1.399(11) . ?
C76 C77 1.362(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.395(11) . ?
C77 H77 0.9300 . ?
C78 C79 1.402(11) . ?
C78 C81 1.469(12) . ?
C79 C80 1.393(11) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 Sm3 2.977(9) 1_665 ?
C82 C87 1.385(10) . ?
C82 C83 1.419(11) . ?
C83 C84 1.351(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.396(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.388(11) . ?
C85 C88 1.487(11) . ?
C86 C87 1.373(10) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 Sm1 2.897(7) 2_666 ?
C89 H89 0.9300 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
O29 C99 1.44(3) . ?
N2 C99 1.39(2) . ?
N2 C100 1.40(2) . ?
N2 C98 1.46(2) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99 0.9300 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
O28 C95 1.43(2) . ?
N3 C95 1.38(2) . ?
N3 C97 1.44(2) . ?
N3 C96 1.612(19) . ?
C95 H95 0.9300 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C103 N5 1.72(3) . ?
C103 H10D 0.9748 . ?
C103 H10E 0.9747 . ?
C103 H10F 0.9748 . ?
C102 N5 1.86(3) . ?
C102 H10G 0.9601 . ?
C102 H10H 0.9601 . ?
C102 H10I 0.9601 . ?
O27 C93 1.238(17) . ?
N4 C93 1.32(2) . ?
N4 C94 1.438(18) . ?
N4 C92 1.515(19) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93 0.9300 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C202 H20A 0.9870 . ?
C202 H20B 0.9875 . ?
C202 H20C 0.9870 . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?

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
O2 Sm1 O24 99.5(2) . 2_666 ?
O2 Sm1 O7 102.1(2) . 1_545 ?
O24 Sm1 O7 92.8(2) 2_666 1_545 ?
O2 Sm1 O5 149.3(2) . 1_445 ?
O24 Sm1 O5 101.0(2) 2_666 1_445 ?
O7 Sm1 O5 99.5(2) 1_545 1_445 ?
O2 Sm1 O6 93.0(2) . 1_445 ?
O24 Sm1 O6 114.0(2) 2_666 1_445 ?
O7 Sm1 O6 146.63(19) 1_545 1_445 ?
O5 Sm1 O6 57.65(19) 1_445 1_445 ?
O2 Sm1 O8 92.0(2) . 1_545 ?
O24 Sm1 O8 148.3(2) 2_666 1_545 ?
O7 Sm1 O8 55.8(2) 1_545 1_545 ?
O5 Sm1 O8 82.4(2) 1_445 1_545 ?
O6 Sm1 O8 94.5(2) 1_445 1_545 ?
O2 Sm1 C44 98.3(3) . 1_545 ?
O24 Sm1 C44 121.3(3) 2_666 1_545 ?
O7 Sm1 C44 28.7(3) 1_545 1_545 ?
O5 Sm1 C44 90.4(3) 1_445 1_545 ?
O6 Sm1 C44 120.3(3) 1_445 1_545 ?
O8 Sm1 C44 27.2(3) 1_545 1_545 ?
O2 Sm1 C37 122.2(3) . 1_445 ?
O24 Sm1 C37 111.5(3) 2_666 1_445 ?
O7 Sm1 C37 122.7(3) 1_545 1_445 ?
O5 Sm1 C37 27.7(2) 1_445 1_445 ?
O6 Sm1 C37 30.1(2) 1_445 1_445 ?
O8 Sm1 C37 86.1(2) 1_545 1_445 ?
C44 Sm1 C37 104.6(3) 1_545 1_445 ?
O2 Sm1 C88 84.6(2) . 2_666 ?
O24 Sm1 C88 24.0(2) 2_666 2_666 ?
O7 Sm1 C88 114.5(3) 1_545 2_666 ?
O5 Sm1 C88 105.8(2) 1_445 2_666 ?
O6 Sm1 C88 96.2(2) 1_445 2_666 ?
O8 Sm1 C88 168.9(3) 1_545 2_666 ?
C44 Sm1 C88 143.0(3) 1_545 2_666 ?
C37 Sm1 C88 104.7(2) 1_445 2_666 ?
O2 Sm1 O23 74.4(2) . 2_666 ?
O24 Sm1 O23 48.75(18) 2_666 2_666 ?
O7 Sm1 O23 138.3(2) 1_545 2_666 ?
O5 Sm1 O23 102.89(19) 1_445 2_666 ?
O6 Sm1 O23 74.32(17) 1_445 2_666 ?
O8 Sm1 O23 161.6(2) 1_545 2_666 ?
C44 Sm1 O23 164.5(3) 1_545 2_666 ?
C37 Sm1 O23 90.8(2) 1_445 2_666 ?
C88 Sm1 O23 24.98(19) 2_666 2_666 ?
O2 Sm1 Sm2 75.44(15) . . ?
O24 Sm1 Sm2 84.07(15) 2_666 . ?
O7 Sm1 Sm2 175.58(16) 1_545 . ?
O5 Sm1 Sm2 84.15(14) 1_445 . ?
O6 Sm1 Sm2 37.75(11) 1_445 . ?
O8 Sm1 Sm2 127.52(17) 1_545 . ?
C44 Sm1 Sm2 154.6(3) 1_545 . ?
C37 Sm1 Sm2 61.48(19) 1_445 . ?
C88 Sm1 Sm2 61.86(19) 2_666 . ?
O23 Sm1 Sm2 37.70(12) 2_666 . ?
O23 Sm2 O21 146.6(2) 2_666 1_445 ?
O23 Sm2 O3 141.4(2) 2_666 2_667 ?
O21 Sm2 O3 71.3(2) 1_445 2_667 ?
O23 Sm2 O1 71.4(2) 2_666 . ?
O21 Sm2 O1 142.0(2) 1_445 . ?
O3 Sm2 O1 71.3(2) 2_667 . ?
O23 Sm2 O6 86.3(2) 2_666 1_445 ?
O21 Sm2 O6 98.6(2) 1_445 1_445 ?
O3 Sm2 O6 77.8(2) 2_667 1_445 ?
O1 Sm2 O6 80.21(19) . 1_445 ?
O23 Sm2 O18 110.80(19) 2_666 . ?
O21 Sm2 O18 80.9(2) 1_445 . ?
O3 Sm2 O18 73.5(2) 2_667 . ?
O1 Sm2 O18 82.08(18) . . ?
O6 Sm2 O18 149.81(19) 1_445 . ?
O23 Sm2 O26 73.3(2) 2_666 . ?
O21 Sm2 O26 77.2(2) 1_445 . ?
O3 Sm2 O26 131.0(2) 2_667 . ?
O1 Sm2 O26 135.2(2) . . ?
O6 Sm2 O26 70.9(2) 1_445 . ?
O18 Sm2 O26 136.8(2) . . ?
O23 Sm2 O25 77.2(2) 2_666 . ?
O21 Sm2 O25 79.2(2) 1_445 . ?
O3 Sm2 O25 133.9(2) 2_667 . ?
O1 Sm2 O25 124.0(2) . . ?
O6 Sm2 O25 142.6(2) 1_445 . ?
O18 Sm2 O25 67.29(18) . . ?
O26 Sm2 O25 72.3(2) . . ?
O23 Sm2 Sm1 50.40(14) 2_666 . ?
O21 Sm2 Sm1 133.18(15) 1_445 . ?
O3 Sm2 Sm1 102.48(18) 2_667 . ?
O1 Sm2 Sm1 62.98(14) . . ?
O6 Sm2 Sm1 37.29(15) 1_445 . ?
O18 Sm2 Sm1 143.61(12) . . ?
O26 Sm2 Sm1 73.48(17) . . ?
O25 Sm2 Sm1 123.49(14) . . ?
O23 Sm2 Sm3 145.49(14) 2_666 . ?
O21 Sm2 Sm3 50.21(16) 1_445 . ?
O3 Sm2 Sm3 52.64(18) 2_667 . ?
O1 Sm2 Sm3 99.89(15) . . ?
O6 Sm2 Sm3 125.99(15) 1_445 . ?
O18 Sm2 Sm3 35.05(13) . . ?
O26 Sm2 Sm3 124.69(17) . . ?
O25 Sm2 Sm3 81.21(14) . . ?
Sm1 Sm2 Sm3 154.66(2) . . ?
O4 Sm3 O22 102.4(3) 2_667 1_445 ?
O4 Sm3 O19 113.3(2) 2_667 1_455 ?
O22 Sm3 O19 87.6(2) 1_445 1_455 ?
O4 Sm3 O18 105.5(2) 2_667 . ?
O22 Sm3 O18 103.4(2) 1_445 . ?
O19 Sm3 O18 136.27(19) 1_455 . ?
O4 Sm3 O17 99.3(3) 2_667 . ?
O22 Sm3 O17 152.5(2) 1_445 . ?
O19 Sm3 O17 99.1(2) 1_455 . ?
O18 Sm3 O17 54.13(18) . . ?
O4 Sm3 O20 167.8(3) 2_667 1_455 ?
O22 Sm3 O20 83.8(2) 1_445 1_455 ?
O19 Sm3 O20 55.9(2) 1_455 1_455 ?
O18 Sm3 O20 83.0(2) . 1_455 ?
O17 Sm3 O20 78.3(2) . 1_455 ?
O4 Sm3 C66 140.8(3) 2_667 1_455 ?
O22 Sm3 C66 84.1(3) 1_445 1_455 ?
O19 Sm3 C66 27.6(2) 1_455 1_455 ?
O18 Sm3 C66 110.5(3) . 1_455 ?
O17 Sm3 C66 89.7(2) . 1_455 ?
O20 Sm3 C66 28.3(2) 1_455 1_455 ?
O4 Sm3 C45 105.4(3) 2_667 . ?
O22 Sm3 C45 129.4(3) 1_445 . ?
O19 Sm3 C45 117.7(2) 1_455 . ?
O18 Sm3 C45 28.3(2) . . ?
O17 Sm3 C45 25.9(2) . . ?
O20 Sm3 C45 77.8(2) 1_455 . ?
C66 Sm3 C45 99.3(3) 1_455 . ?
O4 Sm3 C20 21.5(3) 2_667 2_667 ?
O22 Sm3 C20 101.8(3) 1_445 2_667 ?
O19 Sm3 C20 134.8(2) 1_455 2_667 ?
O18 Sm3 C20 84.9(2) . 2_667 ?
O17 Sm3 C20 92.3(2) . 2_667 ?
O20 Sm3 C20 167.5(3) 1_455 2_667 ?
C66 Sm3 C20 162.0(3) 1_455 2_667 ?
C45 Sm3 C20 90.1(3) . 2_667 ?
O4 Sm3 C81 92.2(3) 2_667 1_445 ?
O22 Sm3 C81 22.8(2) 1_445 1_445 ?
O19 Sm3 C81 110.4(2) 1_455 1_445 ?
O18 Sm3 C81 86.7(2) . 1_445 ?
O17 Sm3 C81 140.8(2) . 1_445 ?
O20 Sm3 C81 97.2(2) 1_455 1_445 ?
C66 Sm3 C81 104.6(3) 1_455 1_445 ?
C45 Sm3 C81 114.9(3) . 1_445 ?
C20 Sm3 C81 84.9(2) 2_667 1_445 ?
O4 Sm3 Sm2 82.8(2) 2_667 . ?
O22 Sm3 Sm2 81.45(18) 1_445 . ?
O19 Sm3 Sm2 162.32(15) 1_455 . ?
O18 Sm3 Sm2 36.07(11) . . ?
O17 Sm3 Sm2 84.78(14) . . ?
O20 Sm3 Sm2 108.78(17) 1_455 . ?
C66 Sm3 Sm2 136.3(2) 1_455 . ?
C45 Sm3 Sm2 61.40(19) . . ?
C20 Sm3 Sm2 61.69(19) 2_667 . ?
C81 Sm3 Sm2 59.58(18) 1_445 . ?
C1 O1 Sm2 144.7(6) . . ?
C1 O2 Sm1 133.8(6) . . ?
C20 O3 Cd2 157.0(6) . 2_667 ?
C20 O3 Sm2 157.0(6) . 2_667 ?
Cd2 O3 Sm2 0.0 2_667 2_667 ?
C20 O4 Cd3 118.3(6) . 2_667 ?
C20 O4 Sm3 118.3(6) . 2_667 ?
Cd3 O4 Sm3 0.0 2_667 2_667 ?
C37 O5 Cd1 91.6(5) . 1_665 ?
C37 O5 Sm1 91.6(5) . 1_665 ?
Cd1 O5 Sm1 0.0 1_665 1_665 ?
C37 O6 Cd1 87.3(5) . 1_665 ?
C37 O6 Sm1 87.3(5) . 1_665 ?
Cd1 O6 Sm1 0.0 1_665 1_665 ?
C37 O6 Cd2 131.4(5) . 1_665 ?
Cd1 O6 Cd2 105.0(2) 1_665 1_665 ?
Sm1 O6 Cd2 105.0(2) 1_665 1_665 ?
C37 O6 Sm2 131.4(5) . 1_665 ?
Cd1 O6 Sm2 105.0(2) 1_665 1_665 ?
Sm1 O6 Sm2 105.0(2) 1_665 1_665 ?
Cd2 O6 Sm2 0.0 1_665 1_665 ?
C202 N6 C200 131(3) . . ?
C202 N6 H6A 104.5 . . ?
C200 N6 H6A 104.5 . . ?
C202 N6 H6B 104.6 . . ?
C200 N6 H6B 104.5 . . ?
H6A N6 H6B 105.6 . . ?
C44 O7 Cd1 95.2(6) . 1_565 ?
C44 O7 Sm1 95.2(6) . 1_565 ?
Cd1 O7 Sm1 0.0 1_565 1_565 ?
C44 O8 Cd1 86.4(6) . 1_565 ?
C44 O8 Sm1 86.4(6) . 1_565 ?
Cd1 O8 Sm1 0.0 1_565 1_565 ?
C13 O9 C21 112.4(7) . . ?
C22 O10 C11 119.5(11) . . ?
C28 O11 C30 120.9(10) . . ?
C24 O12 C29 115.8(7) . . ?
C57 O13 C58 115.1(6) . . ?
C55 O14 C59 116.7(7) . . ?
C72 O15 C74 116.9(8) . . ?
C68 O16 C73 114.0(6) . . ?
C45 O17 Sm3 90.7(5) . . ?
C45 O18 Sm3 90.8(5) . . ?
C45 O18 Sm2 141.8(5) . . ?
Sm3 O18 Sm2 108.87(19) . . ?
C66 O19 Cd3 94.3(6) . 1_655 ?
C66 O19 Sm3 94.3(6) . 1_655 ?
Cd3 O19 Sm3 0.0 1_655 1_655 ?
C66 O20 Cd3 86.9(5) . 1_655 ?
C66 O20 Sm3 86.9(5) . 1_655 ?
Cd3 O20 Sm3 0.0 1_655 1_655 ?
C81 O21 Cd2 152.7(6) . 1_665 ?
C81 O21 Sm2 152.7(6) . 1_665 ?
Cd2 O21 Sm2 0.0 1_665 1_665 ?
C81 O22 Cd3 112.5(6) . 1_665 ?
C81 O22 Sm3 112.5(6) . 1_665 ?
Cd3 O22 Sm3 0.0 1_665 1_665 ?
C88 O23 Cd2 158.1(5) . 2_666 ?
C88 O23 Sm2 158.1(5) . 2_666 ?
Cd2 O23 Sm2 0.0 2_666 2_666 ?
C88 O23 Sm1 75.4(4) . 2_666 ?
Cd2 O23 Sm1 91.90(18) 2_666 2_666 ?
Sm2 O23 Sm1 91.90(18) 2_666 2_666 ?
C88 O24 Cd1 110.1(5) . 2_666 ?
C88 O24 Sm1 110.1(5) . 2_666 ?
Cd1 O24 Sm1 0.0 2_666 2_666 ?
C89 O26 Sm2 138.6(7) . . ?
C89 N1 C91 122.5(11) . . ?
C89 N1 C90 121.3(11) . . ?
C91 N1 C90 116.1(10) . . ?
O2 C1 O1 122.3(9) . . ?
O2 C1 C2 118.1(9) . . ?
O1 C1 C2 119.6(9) . . ?
C3 C2 C7 118.1(9) . . ?
C3 C2 C1 119.5(8) . . ?
C7 C2 C1 122.3(8) . . ?
C2 C3 C4 121.7(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.4(9) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 115.8(9) . . ?
C4 C5 C8 120.9(8) . . ?
C6 C5 C8 123.1(9) . . ?
C7 C6 C5 121.5(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 121.2(10) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 116.6(8) . . ?
C9 C8 C5 118.8(8) . . ?
C13 C8 C5 124.6(8) . . ?
C8 C9 C10 122.7(8) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 117.8(8) . . ?
C9 C10 C14 119.0(8) . . ?
C11 C10 C14 123.2(9) . . ?
C12 C11 C10 120.9(9) . . ?
C12 C11 O10 119.7(8) . . ?
C10 C11 O10 119.3(8) . . ?
C11 C12 C13 119.8(8) . . ?
C11 C12 C23 121.7(8) . . ?
C13 C12 C23 118.3(7) . . ?
C12 C13 C8 122.0(8) . . ?
C12 C13 O9 120.0(7) . . ?
C8 C13 O9 118.0(8) . . ?
C15 C14 C19 116.8(7) . . ?
C15 C14 C10 124.0(8) . . ?
C19 C14 C10 119.2(10) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 125.2(7) . . ?
C17 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C16 C17 C18 116.6(10) . . ?
C16 C17 C20 124.8(9) . . ?
C18 C17 C20 118.6(10) . . ?
C17 C18 C19 121.6(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 119.3(13) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O4 C20 O3 123.5(9) . . ?
O4 C20 C17 123.8(9) . . ?
O3 C20 C17 112.4(9) . . ?
O4 C20 Sm3 40.1(4) . 2_667 ?
O3 C20 Sm3 83.4(5) . 2_667 ?
C17 C20 Sm3 163.7(7) . 2_667 ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.9(7) . . ?
C28 C23 C12 123.0(8) . . ?
C24 C23 C12 119.1(7) . . ?
O12 C24 C25 123.3(8) . . ?
O12 C24 C23 117.2(7) . . ?
C25 C24 C23 119.3(8) . . ?
C26 C25 C24 118.7(8) . . ?
C26 C25 C31 118.4(7) . . ?
C24 C25 C31 122.7(7) . . ?
C25 C26 C27 124.2(7) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?
C28 C27 C26 115.8(7) . . ?
C28 C27 C38 125.6(8) . . ?
C26 C27 C38 118.6(7) . . ?
C27 C28 C23 123.8(8) . . ?
C27 C28 O11 118.7(7) . . ?
C23 C28 O11 117.4(7) . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C30 H30A 109.5 . . ?
O11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.9(8) . . ?
C32 C31 C25 121.3(7) . . ?
C36 C31 C25 117.3(8) . . ?
C31 C32 C33 119.3(8) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.4(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 118.8(8) . . ?
C33 C34 C37 120.8(9) . . ?
C35 C34 C37 120.3(8) . . ?
C36 C35 C34 120.4(8) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.0(9) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O5 C37 O6 122.9(8) . . ?
O5 C37 C34 123.2(8) . . ?
O6 C37 C34 113.9(8) . . ?
O5 C37 Cd1 60.7(4) . 1_665 ?
O6 C37 Cd1 62.6(4) . 1_665 ?
C34 C37 Cd1 173.0(7) . 1_665 ?
O5 C37 Sm1 60.7(4) . 1_665 ?
O6 C37 Sm1 62.6(4) . 1_665 ?
C34 C37 Sm1 173.0(7) . 1_665 ?
Cd1 C37 Sm1 0.0 1_665 1_665 ?
C43 C38 C39 119.7(8) . . ?
C43 C38 C27 123.8(8) . . ?
C39 C38 C27 116.5(8) . . ?
C40 C39 C38 121.9(9) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.4(8) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 C44 120.6(9) . . ?
C40 C41 C44 120.5(8) . . ?
C41 C42 C43 119.9(9) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.1(9) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
O8 C44 O7 122.6(8) . . ?
O8 C44 C41 121.4(9) . . ?
O7 C44 C41 116.1(10) . . ?
O8 C44 Cd1 66.4(5) . 1_565 ?
O7 C44 Cd1 56.1(4) . 1_565 ?
C41 C44 Cd1 171.5(8) . 1_565 ?
O8 C44 Sm1 66.4(5) . 1_565 ?
O7 C44 Sm1 56.1(4) . 1_565 ?
C41 C44 Sm1 171.5(8) . 1_565 ?
Cd1 C44 Sm1 0.0 1_565 1_565 ?
O17 C45 O18 124.0(7) . . ?
O17 C45 C46 119.0(8) . . ?
O18 C45 C46 117.0(7) . . ?
O17 C45 Sm3 63.3(4) . . ?
O18 C45 Sm3 61.0(4) . . ?
C46 C45 Sm3 175.1(5) . . ?
C47 C46 C51 119.9(8) . . ?
C47 C46 C45 120.2(7) . . ?
C51 C46 C45 119.7(8) . . ?
C46 C47 C48 122.4(8) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C49 118.8(9) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C48 118.0(8) . . ?
C50 C49 C52 121.7(8) . . ?
C48 C49 C52 120.3(8) . . ?
C51 C50 C49 120.8(8) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C46 119.6(9) . . ?
C50 C51 H51 120.2 . . ?
C46 C51 H51 120.2 . . ?
C53 C52 C57 116.7(8) . . ?
C53 C52 C49 118.4(7) . . ?
C57 C52 C49 124.7(7) . . ?
C52 C53 C54 122.7(8) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C55 C54 C53 117.5(7) . . ?
C55 C54 C60 125.3(8) . . ?
C53 C54 C60 117.2(7) . . ?
C54 C55 O14 120.3(7) . . ?
C54 C55 C56 122.7(8) . . ?
O14 C55 C56 116.9(7) . . ?
C57 C56 C55 117.7(7) . . ?
C57 C56 C67 120.3(7) . . ?
C55 C56 C67 122.0(8) . . ?
C56 C57 O13 117.9(7) . . ?
C56 C57 C52 122.5(7) . . ?
O13 C57 C52 119.5(7) . . ?
O13 C58 H58A 109.5 . . ?
O13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O14 C59 H59A 109.5 . . ?
O14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 119.1(8) . . ?
C65 C60 C54 122.4(8) . . ?
C61 C60 C54 118.5(8) . . ?
C60 C61 C62 119.7(9) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C63 C62 C61 121.1(9) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 120.8(8) . . ?
C62 C63 C66 120.1(8) . . ?
C64 C63 C66 119.1(8) . . ?
C63 C64 C65 117.1(9) . . ?
C63 C64 H64 121.5 . . ?
C65 C64 H64 121.5 . . ?
C60 C65 C64 122.1(9) . . ?
C60 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
O19 C66 O20 122.8(8) . . ?
O19 C66 C63 119.0(9) . . ?
O20 C66 C63 118.2(8) . . ?
O19 C66 Cd3 58.1(5) . 1_655 ?
O20 C66 Cd3 64.8(5) . 1_655 ?
C63 C66 Cd3 175.7(7) . 1_655 ?
O19 C66 Sm3 58.1(5) . 1_655 ?
O20 C66 Sm3 64.8(5) . 1_655 ?
C63 C66 Sm3 175.7(7) . 1_655 ?
Cd3 C66 Sm3 0.0 1_655 1_655 ?
C72 C67 C68 118.0(7) . . ?
C72 C67 C56 123.3(8) . . ?
C68 C67 C56 118.7(7) . . ?
C67 C68 C69 122.6(7) . . ?
C67 C68 O16 117.4(7) . . ?
C69 C68 O16 120.0(8) . . ?
C70 C69 C68 116.6(8) . . ?
C70 C69 C75 118.1(7) . . ?
C68 C69 C75 124.9(7) . . ?
C69 C70 C71 124.3(7) . . ?
C69 C70 H70 117.9 . . ?
C71 C70 H70 117.8 . . ?
C70 C71 C72 116.7(7) . . ?
C70 C71 C82 118.6(7) . . ?
C72 C71 C82 124.6(8) . . ?
C67 C72 O15 122.1(7) . . ?
C67 C72 C71 121.7(8) . . ?
O15 C72 C71 115.7(7) . . ?
O16 C73 H73A 109.5 . . ?
O16 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O16 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O15 C74 H74A 109.5 . . ?
O15 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O15 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 117.8(7) . . ?
C80 C75 C69 120.3(7) . . ?
C76 C75 C69 121.5(7) . . ?
C77 C76 C75 121.5(7) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C78 120.3(8) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C79 118.7(8) . . ?
C77 C78 C81 121.3(8) . . ?
C79 C78 C81 119.6(7) . . ?
C80 C79 C78 120.0(7) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C75 C80 C79 120.8(7) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
O22 C81 O21 123.4(8) . . ?
O22 C81 C78 118.2(8) . . ?
O21 C81 C78 118.4(8) . . ?
O22 C81 Sm3 44.7(4) . 1_665 ?
O21 C81 Sm3 78.7(5) . 1_665 ?
C78 C81 Sm3 162.8(7) . 1_665 ?
C87 C82 C83 118.1(7) . . ?
C87 C82 C71 120.9(8) . . ?
C83 C82 C71 120.4(7) . . ?
C84 C83 C82 120.0(7) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 122.1(8) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 117.7(8) . . ?
C86 C85 C88 121.3(7) . . ?
C84 C85 C88 121.0(8) . . ?
C87 C86 C85 121.1(8) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C82 120.9(8) . . ?
C86 C87 H87 119.5 . . ?
C82 C87 H87 119.5 . . ?
O24 C88 O23 124.4(8) . . ?
O24 C88 C85 117.9(8) . . ?
O23 C88 C85 117.6(7) . . ?
O24 C88 Sm1 45.8(4) . 2_666 ?
O23 C88 Sm1 79.6(4) . 2_666 ?
C85 C88 Sm1 159.0(6) . 2_666 ?
O26 C89 N1 127.0(11) . . ?
O26 C89 H89 116.5 . . ?
N1 C89 H89 116.5 . . ?
N1 C90 H90A 109.5 . . ?
N1 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N1 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N1 C91 H91A 109.5 . . ?
N1 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N1 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C99 N2 C100 123(2) . . ?
C99 N2 C98 124(2) . . ?
C100 N2 C98 111.1(19) . . ?
N2 C98 H98A 109.5 . . ?
N2 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N2 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N2 C99 O29 115(3) . . ?
N2 C99 H99 122.7 . . ?
O29 C99 H99 122.7 . . ?
N2 C100 H10A 109.5 . . ?
N2 C100 H10B 109.4 . . ?
H10A C100 H10B 109.5 . . ?
N2 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C95 N3 C97 109.9(17) . . ?
C95 N3 C96 115.3(14) . . ?
C97 N3 C96 132.9(14) . . ?
N3 C95 O28 118.4(19) . . ?
N3 C95 H95 120.8 . . ?
O28 C95 H95 120.8 . . ?
N3 C96 H96A 109.5 . . ?
N3 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N3 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N3 C97 H97A 109.5 . . ?
N3 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N3 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N5 C103 H10D 110.8 . . ?
N5 C103 H10E 110.6 . . ?
H10D C103 H10E 108.2 . . ?
N5 C103 H10F 110.8 . . ?
H10D C103 H10F 108.2 . . ?
H10E C103 H10F 108.2 . . ?
N5 C102 H10G 109.5 . . ?
N5 C102 H10H 109.4 . . ?
H10G C102 H10H 109.5 . . ?
N5 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C93 N4 C94 121.7(16) . . ?
C93 N4 C92 116.2(17) . . ?
C94 N4 C92 121.7(15) . . ?
N4 C92 H92A 109.5 . . ?
N4 C92 H92B 109.4 . . ?
H92A C92 H92B 109.5 . . ?
N4 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O27 C93 N4 126(2) . . ?
O27 C93 H93 117.0 . . ?
N4 C93 H93 117.0 . . ?
N4 C94 H94A 109.5 . . ?
N4 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N4 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N6 C202 H20A 112.0 . . ?
N6 C202 H20B 112.2 . . ?
H20A C202 H20B 106.7 . . ?
N6 C202 H20C 112.0 . . ?
H20A C202 H20C 106.8 . . ?
H20B C202 H20C 106.8 . . ?
N6 C200 H20D 109.4 . . ?
N6 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
N6 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
C103 N5 C102 119(3) . . ?
C103 N5 H5A 107.7 . . ?
C102 N5 H5A 107.6 . . ?
C103 N5 H5B 107.6 . . ?
C102 N5 H5B 107.6 . . ?
H5A N5 H5B 107.0 . . ?

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
Sm1 O2 C1 O1 -9.2(14) . . . . ?
Sm1 O2 C1 C2 168.9(6) . . . . ?
Sm2 O1 C1 O2 -1.1(17) . . . . ?
Sm2 O1 C1 C2 -179.2(6) . . . . ?
O2 C1 C2 C3 -13.3(13) . . . . ?
O1 C1 C2 C3 164.9(9) . . . . ?
O2 C1 C2 C7 170.2(10) . . . . ?
O1 C1 C2 C7 -11.6(14) . . . . ?
C7 C2 C3 C4 1.3(15) . . . . ?
C1 C2 C3 C4 -175.3(9) . . . . ?
C2 C3 C4 C5 -1.9(15) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C3 C4 C5 C8 173.6(9) . . . . ?
C4 C5 C6 C7 4.8(18) . . . . ?
C8 C5 C6 C7 -169.8(12) . . . . ?
C5 C6 C7 C2 -6(2) . . . . ?
C3 C2 C7 C6 2.5(17) . . . . ?
C1 C2 C7 C6 179.0(11) . . . . ?
C4 C5 C8 C9 -42.6(16) . . . . ?
C6 C5 C8 C9 131.8(12) . . . . ?
C4 C5 C8 C13 134.4(11) . . . . ?
C6 C5 C8 C13 -51.3(17) . . . . ?
C13 C8 C9 C10 2.5(17) . . . . ?
C5 C8 C9 C10 179.7(11) . . . . ?
C8 C9 C10 C11 0.3(17) . . . . ?
C8 C9 C10 C14 178.9(10) . . . . ?
C9 C10 C11 C12 -2.2(16) . . . . ?
C14 C10 C11 C12 179.3(9) . . . . ?
C9 C10 C11 O10 -177.4(9) . . . . ?
C14 C10 C11 O10 4.1(15) . . . . ?
C22 O10 C11 C12 101.5(14) . . . . ?
C22 O10 C11 C10 -83.2(15) . . . . ?
C10 C11 C12 C13 1.1(15) . . . . ?
O10 C11 C12 C13 176.3(9) . . . . ?
C10 C11 C12 C23 -174.3(9) . . . . ?
O10 C11 C12 C23 0.9(14) . . . . ?
C11 C12 C13 C8 1.9(15) . . . . ?
C23 C12 C13 C8 177.5(9) . . . . ?
C11 C12 C13 O9 -180.0(9) . . . . ?
C23 C12 C13 O9 -4.4(13) . . . . ?
C9 C8 C13 C12 -3.6(16) . . . . ?
C5 C8 C13 C12 179.3(10) . . . . ?
C9 C8 C13 O9 178.2(9) . . . . ?
C5 C8 C13 O9 1.2(16) . . . . ?
C21 O9 C13 C12 90.1(11) . . . . ?
C21 O9 C13 C8 -91.7(11) . . . . ?
C9 C10 C14 C15 -89.0(14) . . . . ?
C11 C10 C14 C15 89.5(13) . . . . ?
C9 C10 C14 C19 90.6(17) . . . . ?
C11 C10 C14 C19 -90.9(17) . . . . ?
C19 C14 C15 C16 -4(2) . . . . ?
C10 C14 C15 C16 175.7(11) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 5(2) . . . . ?
C15 C16 C17 C20 -175.8(11) . . . . ?
C16 C17 C18 C19 -8(3) . . . . ?
C20 C17 C18 C19 173.4(18) . . . . ?
C15 C14 C19 C18 2(3) . . . . ?
C10 C14 C19 C18 -178.0(17) . . . . ?
C17 C18 C19 C14 4(4) . . . . ?
Cd3 O4 C20 O3 3.6(14) 2_667 . . . ?
Sm3 O4 C20 O3 3.6(14) 2_667 . . . ?
Cd3 O4 C20 C17 176.2(7) 2_667 . . . ?
Sm3 O4 C20 C17 176.2(7) 2_667 . . . ?
Cd3 O4 C20 Sm3 0.000(9) 2_667 . . 2_667 ?
Cd2 O3 C20 O4 37(2) 2_667 . . . ?
Sm2 O3 C20 O4 37(2) 2_667 . . . ?
Cd2 O3 C20 C17 -136.6(14) 2_667 . . . ?
Sm2 O3 C20 C17 -136.6(14) 2_667 . . . ?
Cd2 O3 C20 Sm3 39.0(16) 2_667 . . 2_667 ?
Sm2 O3 C20 Sm3 39.0(16) 2_667 . . 2_667 ?
C16 C17 C20 O4 170.4(12) . . . . ?
C18 C17 C20 O4 -10.8(19) . . . . ?
C16 C17 C20 O3 -16.3(15) . . . . ?
C18 C17 C20 O3 162.5(14) . . . . ?
C16 C17 C20 Sm3 179.2(19) . . . 2_667 ?
C18 C17 C20 Sm3 -2(3) . . . 2_667 ?
C11 C12 C23 C28 -112.2(10) . . . . ?
C13 C12 C23 C28 72.3(12) . . . . ?
C11 C12 C23 C24 69.3(12) . . . . ?
C13 C12 C23 C24 -106.2(10) . . . . ?
C29 O12 C24 C25 63.5(11) . . . . ?
C29 O12 C24 C23 -120.8(9) . . . . ?
C28 C23 C24 O12 -177.2(8) . . . . ?
C12 C23 C24 O12 1.4(12) . . . . ?
C28 C23 C24 C25 -1.3(13) . . . . ?
C12 C23 C24 C25 177.3(8) . . . . ?
O12 C24 C25 C26 176.2(8) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
O12 C24 C25 C31 1.7(14) . . . . ?
C23 C24 C25 C31 -174.0(8) . . . . ?
C24 C25 C26 C27 -2.4(14) . . . . ?
C31 C25 C26 C27 172.4(8) . . . . ?
C25 C26 C27 C28 4.6(14) . . . . ?
C25 C26 C27 C38 -173.0(8) . . . . ?
C26 C27 C28 C23 -5.4(13) . . . . ?
C38 C27 C28 C23 172.1(9) . . . . ?
C26 C27 C28 O11 178.6(8) . . . . ?
C38 C27 C28 O11 -4.0(14) . . . . ?
C24 C23 C28 C27 3.8(14) . . . . ?
C12 C23 C28 C27 -174.6(8) . . . . ?
C24 C23 C28 O11 180.0(8) . . . . ?
C12 C23 C28 O11 1.5(13) . . . . ?
C30 O11 C28 C27 70.7(13) . . . . ?
C30 O11 C28 C23 -105.7(11) . . . . ?
C26 C25 C31 C32 -123.2(9) . . . . ?
C24 C25 C31 C32 51.4(12) . . . . ?
C26 C25 C31 C36 49.2(11) . . . . ?
C24 C25 C31 C36 -136.2(9) . . . . ?
C36 C31 C32 C33 -0.7(12) . . . . ?
C25 C31 C32 C33 171.5(7) . . . . ?
C31 C32 C33 C34 -1.7(12) . . . . ?
C32 C33 C34 C35 3.1(13) . . . . ?
C32 C33 C34 C37 179.3(8) . . . . ?
C33 C34 C35 C36 -2.3(12) . . . . ?
C37 C34 C35 C36 -178.5(7) . . . . ?
C34 C35 C36 C31 0.0(12) . . . . ?
C32 C31 C36 C35 1.5(12) . . . . ?
C25 C31 C36 C35 -170.9(7) . . . . ?
Cd1 O5 C37 O6 7.6(8) 1_665 . . . ?
Sm1 O5 C37 O6 7.6(8) 1_665 . . . ?
Cd1 O5 C37 C34 -173.2(7) 1_665 . . . ?
Sm1 O5 C37 C34 -173.2(7) 1_665 . . . ?
Sm1 O5 C37 Cd1 0.000(2) 1_665 . . 1_665 ?
Cd1 O5 C37 Sm1 0.000(2) 1_665 . . 1_665 ?
Cd1 O6 C37 O5 -7.4(8) 1_665 . . . ?
Sm1 O6 C37 O5 -7.4(8) 1_665 . . . ?
Cd2 O6 C37 O5 100.2(9) 1_665 . . . ?
Sm2 O6 C37 O5 100.2(9) 1_665 . . . ?
Cd1 O6 C37 C34 173.3(6) 1_665 . . . ?
Sm1 O6 C37 C34 173.3(6) 1_665 . . . ?
Cd2 O6 C37 C34 -79.0(9) 1_665 . . . ?
Sm2 O6 C37 C34 -79.0(9) 1_665 . . . ?
Sm1 O6 C37 Cd1 0.000(2) 1_665 . . 1_665 ?
Cd2 O6 C37 Cd1 107.7(6) 1_665 . . 1_665 ?
Sm2 O6 C37 Cd1 107.7(6) 1_665 . . 1_665 ?
Cd1 O6 C37 Sm1 0.000(2) 1_665 . . 1_665 ?
Cd2 O6 C37 Sm1 107.7(6) 1_665 . . 1_665 ?
Sm2 O6 C37 Sm1 107.7(6) 1_665 . . 1_665 ?
C33 C34 C37 O5 -13.6(13) . . . . ?
C35 C34 C37 O5 162.5(8) . . . . ?
C33 C34 C37 O6 165.6(7) . . . . ?
C35 C34 C37 O6 -18.3(11) . . . . ?
C28 C27 C38 C43 44.2(14) . . . . ?
C26 C27 C38 C43 -138.4(10) . . . . ?
C28 C27 C38 C39 -134.3(9) . . . . ?
C26 C27 C38 C39 43.1(12) . . . . ?
C43 C38 C39 C40 -2.7(14) . . . . ?
C27 C38 C39 C40 175.9(8) . . . . ?
C38 C39 C40 C41 1.1(14) . . . . ?
C39 C40 C41 C42 1.9(14) . . . . ?
C39 C40 C41 C44 -176.4(8) . . . . ?
C40 C41 C42 C43 -3.2(15) . . . . ?
C44 C41 C42 C43 175.0(9) . . . . ?
C39 C38 C43 C42 1.3(15) . . . . ?
C27 C38 C43 C42 -177.2(8) . . . . ?
C41 C42 C43 C38 1.7(15) . . . . ?
Cd1 O8 C44 O7 1.8(10) 1_565 . . . ?
Sm1 O8 C44 O7 1.8(10) 1_565 . . . ?
Cd1 O8 C44 C41 -176.3(9) 1_565 . . . ?
Sm1 O8 C44 C41 -176.3(9) 1_565 . . . ?
Sm1 O8 C44 Cd1 0.000(6) 1_565 . . 1_565 ?
Cd1 O8 C44 Sm1 0.000(6) 1_565 . . 1_565 ?
Cd1 O7 C44 O8 -2.0(11) 1_565 . . . ?
Sm1 O7 C44 O8 -2.0(11) 1_565 . . . ?
Cd1 O7 C44 C41 176.2(7) 1_565 . . . ?
Sm1 O7 C44 C41 176.2(7) 1_565 . . . ?
Sm1 O7 C44 Cd1 0.000(7) 1_565 . . 1_565 ?
Cd1 O7 C44 Sm1 0.000(7) 1_565 . . 1_565 ?
C42 C41 C44 O8 9.5(15) . . . . ?
C40 C41 C44 O8 -172.2(9) . . . . ?
C42 C41 C44 O7 -168.7(9) . . . . ?
C40 C41 C44 O7 9.5(14) . . . . ?
Sm3 O17 C45 O18 -6.5(8) . . . . ?
Sm3 O17 C45 C46 175.2(6) . . . . ?
Sm3 O18 C45 O17 6.6(8) . . . . ?
Sm2 O18 C45 O17 -116.0(9) . . . . ?
Sm3 O18 C45 C46 -175.0(5) . . . . ?
Sm2 O18 C45 C46 62.3(10) . . . . ?
Sm2 O18 C45 Sm3 -122.7(7) . . . . ?
O17 C45 C46 C47 177.2(7) . . . . ?
O18 C45 C46 C47 -1.3(10) . . . . ?
O17 C45 C46 C51 2.2(11) . . . . ?
O18 C45 C46 C51 -176.3(7) . . . . ?
C51 C46 C47 C48 2.1(12) . . . . ?
C45 C46 C47 C48 -172.9(7) . . . . ?
C46 C47 C48 C49 2.0(13) . . . . ?
C47 C48 C49 C50 -6.6(12) . . . . ?
C47 C48 C49 C52 171.4(8) . . . . ?
C48 C49 C50 C51 7.2(12) . . . . ?
C52 C49 C50 C51 -170.7(8) . . . . ?
C49 C50 C51 C46 -3.2(13) . . . . ?
C47 C46 C51 C50 -1.6(12) . . . . ?
C45 C46 C51 C50 173.5(7) . . . . ?
C50 C49 C52 C53 121.9(9) . . . . ?
C48 C49 C52 C53 -56.0(12) . . . . ?
C50 C49 C52 C57 -52.9(13) . . . . ?
C48 C49 C52 C57 129.2(9) . . . . ?
C57 C52 C53 C54 3.3(14) . . . . ?
C49 C52 C53 C54 -171.9(9) . . . . ?
C52 C53 C54 C55 -4.6(14) . . . . ?
C52 C53 C54 C60 175.1(9) . . . . ?
C53 C54 C55 O14 -177.8(8) . . . . ?
C60 C54 C55 O14 2.5(14) . . . . ?
C53 C54 C55 C56 4.3(14) . . . . ?
C60 C54 C55 C56 -175.4(9) . . . . ?
C59 O14 C55 C54 -75.6(11) . . . . ?
C59 O14 C55 C56 102.4(9) . . . . ?
C54 C55 C56 C57 -2.8(14) . . . . ?
O14 C55 C56 C57 179.2(8) . . . . ?
C54 C55 C56 C67 174.2(8) . . . . ?
O14 C55 C56 C67 -3.7(13) . . . . ?
C55 C56 C57 O13 177.0(8) . . . . ?
C67 C56 C57 O13 -0.1(12) . . . . ?
C55 C56 C57 C52 1.5(13) . . . . ?
C67 C56 C57 C52 -175.6(8) . . . . ?
C58 O13 C57 C56 108.9(9) . . . . ?
C58 O13 C57 C52 -75.5(10) . . . . ?
C53 C52 C57 C56 -1.8(13) . . . . ?
C49 C52 C57 C56 173.1(9) . . . . ?
C53 C52 C57 O13 -177.2(8) . . . . ?
C49 C52 C57 O13 -2.3(13) . . . . ?
C55 C54 C60 C65 -42.9(15) . . . . ?
C53 C54 C60 C65 137.4(10) . . . . ?
C55 C54 C60 C61 134.8(10) . . . . ?
C53 C54 C60 C61 -44.8(13) . . . . ?
C65 C60 C61 C62 4.2(14) . . . . ?
C54 C60 C61 C62 -173.6(8) . . . . ?
C60 C61 C62 C63 -3.1(15) . . . . ?
C61 C62 C63 C64 0.5(15) . . . . ?
C61 C62 C63 C66 -179.1(8) . . . . ?
C62 C63 C64 C65 1.0(14) . . . . ?
C66 C63 C64 C65 -179.4(8) . . . . ?
C61 C60 C65 C64 -2.7(15) . . . . ?
C54 C60 C65 C64 175.0(9) . . . . ?
C63 C64 C65 C60 0.2(14) . . . . ?
Cd3 O19 C66 O20 -4.5(10) 1_655 . . . ?
Sm3 O19 C66 O20 -4.5(10) 1_655 . . . ?
Cd3 O19 C66 C63 176.3(7) 1_655 . . . ?
Sm3 O19 C66 C63 176.3(7) 1_655 . . . ?
Sm3 O19 C66 Cd3 0.000(5) 1_655 . . 1_655 ?
Cd3 O19 C66 Sm3 0.000(5) 1_655 . . 1_655 ?
Cd3 O20 C66 O19 4.2(9) 1_655 . . . ?
Sm3 O20 C66 O19 4.2(9) 1_655 . . . ?
Cd3 O20 C66 C63 -176.6(7) 1_655 . . . ?
Sm3 O20 C66 C63 -176.6(7) 1_655 . . . ?
Sm3 O20 C66 Cd3 0.000(5) 1_655 . . 1_655 ?
Cd3 O20 C66 Sm3 0.000(5) 1_655 . . 1_655 ?
C62 C63 C66 O19 -9.3(13) . . . . ?
C64 C63 C66 O19 171.1(8) . . . . ?
C62 C63 C66 O20 171.5(9) . . . . ?
C64 C63 C66 O20 -8.1(13) . . . . ?
C57 C56 C67 C72 -85.0(11) . . . . ?
C55 C56 C67 C72 98.0(11) . . . . ?
C57 C56 C67 C68 94.1(10) . . . . ?
C55 C56 C67 C68 -82.9(11) . . . . ?
C72 C67 C68 C69 1.8(13) . . . . ?
C56 C67 C68 C69 -177.3(8) . . . . ?
C72 C67 C68 O16 179.6(7) . . . . ?
C56 C67 C68 O16 0.5(12) . . . . ?
C73 O16 C68 C67 -98.1(9) . . . . ?
C73 O16 C68 C69 79.8(10) . . . . ?
C67 C68 C69 C70 0.4(13) . . . . ?
O16 C68 C69 C70 -177.3(7) . . . . ?
C67 C68 C69 C75 -171.9(8) . . . . ?
O16 C68 C69 C75 10.3(13) . . . . ?
C68 C69 C70 C71 -2.1(13) . . . . ?
C75 C69 C70 C71 170.8(8) . . . . ?
C69 C70 C71 C72 1.4(13) . . . . ?
C69 C70 C71 C82 -174.6(8) . . . . ?
C68 C67 C72 O15 -174.8(8) . . . . ?
C56 C67 C72 O15 4.3(14) . . . . ?
C68 C67 C72 C71 -2.6(13) . . . . ?
C56 C67 C72 C71 176.5(8) . . . . ?
C74 O15 C72 C67 -62.5(12) . . . . ?
C74 O15 C72 C71 124.8(9) . . . . ?
C70 C71 C72 C67 1.1(13) . . . . ?
C82 C71 C72 C67 176.8(8) . . . . ?
C70 C71 C72 O15 173.8(8) . . . . ?
C82 C71 C72 O15 -10.5(13) . . . . ?
C70 C69 C75 C80 44.9(12) . . . . ?
C68 C69 C75 C80 -142.8(9) . . . . ?
C70 C69 C75 C76 -128.6(9) . . . . ?
C68 C69 C75 C76 43.7(13) . . . . ?
C80 C75 C76 C77 -10.2(14) . . . . ?
C69 C75 C76 C77 163.4(8) . . . . ?
C75 C76 C77 C78 10.2(14) . . . . ?
C76 C77 C78 C79 -3.1(13) . . . . ?
C76 C77 C78 C81 -175.1(8) . . . . ?
C77 C78 C79 C80 -3.6(13) . . . . ?
C81 C78 C79 C80 168.5(8) . . . . ?
C76 C75 C80 C79 3.3(13) . . . . ?
C69 C75 C80 C79 -170.3(8) . . . . ?
C78 C79 C80 C75 3.4(14) . . . . ?
Cd3 O22 C81 O21 -0.2(11) 1_665 . . . ?
Sm3 O22 C81 O21 -0.2(11) 1_665 . . . ?
Cd3 O22 C81 C78 177.8(6) 1_665 . . . ?
Sm3 O22 C81 C78 177.8(6) 1_665 . . . ?
Cd3 O22 C81 Sm3 0.000(2) 1_665 . . 1_665 ?
Cd2 O21 C81 O22 -70.4(19) 1_665 . . . ?
Sm2 O21 C81 O22 -70.4(19) 1_665 . . . ?
Cd2 O21 C81 C78 111.6(13) 1_665 . . . ?
Sm2 O21 C81 C78 111.6(13) 1_665 . . . ?
Cd2 O21 C81 Sm3 -70.5(14) 1_665 . . 1_665 ?
Sm2 O21 C81 Sm3 -70.5(14) 1_665 . . 1_665 ?
C77 C78 C81 O22 -158.2(8) . . . . ?
C79 C78 C81 O22 29.9(13) . . . . ?
C77 C78 C81 O21 20.0(13) . . . . ?
C79 C78 C81 O21 -151.9(9) . . . . ?
C77 C78 C81 Sm3 -153.0(16) . . . 1_665 ?
C79 C78 C81 Sm3 35(2) . . . 1_665 ?
C70 C71 C82 C87 -51.1(12) . . . . ?
C72 C71 C82 C87 133.2(9) . . . . ?
C70 C71 C82 C83 119.8(9) . . . . ?
C72 C71 C82 C83 -55.8(12) . . . . ?
C87 C82 C83 C84 2.3(13) . . . . ?
C71 C82 C83 C84 -168.9(8) . . . . ?
C82 C83 C84 C85 -2.1(14) . . . . ?
C83 C84 C85 C86 -0.4(13) . . . . ?
C83 C84 C85 C88 179.2(8) . . . . ?
C84 C85 C86 C87 2.8(12) . . . . ?
C88 C85 C86 C87 -176.9(8) . . . . ?
C85 C86 C87 C82 -2.6(13) . . . . ?
C83 C82 C87 C86 0.0(12) . . . . ?
C71 C82 C87 C86 171.2(8) . . . . ?
Cd1 O24 C88 O23 14.3(10) 2_666 . . . ?
Sm1 O24 C88 O23 14.3(10) 2_666 . . . ?
Cd1 O24 C88 C85 -163.4(6) 2_666 . . . ?
Sm1 O24 C88 C85 -163.4(6) 2_666 . . . ?
Cd1 O24 C88 Sm1 0.000(3) 2_666 . . 2_666 ?
Cd2 O23 C88 O24 46(2) 2_666 . . . ?
Sm2 O23 C88 O24 46(2) 2_666 . . . ?
Sm1 O23 C88 O24 -10.3(8) 2_666 . . . ?
Cd2 O23 C88 C85 -136.5(12) 2_666 . . . ?
Sm2 O23 C88 C85 -136.5(12) 2_666 . . . ?
Sm1 O23 C88 C85 167.3(8) 2_666 . . . ?
Cd2 O23 C88 Sm1 56.2(14) 2_666 . . 2_666 ?
Sm2 O23 C88 Sm1 56.2(14) 2_666 . . 2_666 ?
C86 C85 C88 O24 -0.1(12) . . . . ?
C84 C85 C88 O24 -179.7(8) . . . . ?
C86 C85 C88 O23 -177.9(8) . . . . ?
C84 C85 C88 O23 2.5(12) . . . . ?
C86 C85 C88 Sm1 -35(2) . . . 2_666 ?
C84 C85 C88 Sm1 145.3(14) . . . 2_666 ?
Sm2 O26 C89 N1 177.2(7) . . . . ?
C91 N1 C89 O26 -1.1(19) . . . . ?
C90 N1 C89 O26 178.1(11) . . . . ?
C100 N2 C99 O29 164(2) . . . . ?
C98 N2 C99 O29 -1(3) . . . . ?
C97 N3 C95 O28 -152.8(18) . . . . ?
C96 N3 C95 O28 14(3) . . . . ?
C94 N4 C93 O27 -1(3) . . . . ?
C92 N4 C93 O27 -174.5(19) . . . . ?

_refine_diff_density_max         1.626
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.138

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_Tb@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048087'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H60 O26 Tb3'
_chemical_formula_sum            'C88 H60 O26 Tb3'
_chemical_formula_weight         2010.15

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.779(8)
_cell_length_b                   18.369(9)
_cell_length_c                   28.064(14)
_cell_angle_alpha                103.419(9)
_cell_angle_beta                 91.978(7)
_cell_angle_gamma                108.705(8)
_cell_volume                     7442(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_F_000             2006
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.454
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43102
_diffrn_reflns_av_unetI/netI     0.6089
_diffrn_reflns_av_R_equivalents  0.1972
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.211
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             31641
_reflns_number_gt                5639
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


_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)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0163(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         31641
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4978
_refine_ls_R_factor_gt           0.2214
_refine_ls_wR_factor_ref         0.5231
_refine_ls_wR_factor_gt          0.4239
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_restrained_S_all      1.350
_refine_ls_shift/su_max          13.480
_refine_ls_shift/su_mean         0.567

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 0.208(2) 0.581(2) 0.2685(13) 0.071(4) Uani 1 1 d . . . . .
C2 C 0.127(2) 0.549(2) 0.2965(13) 0.071(4) Uani 1 1 d . . . . .
C3 C 0.073(2) 0.4523(18) 0.2800(12) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.0902 0.4166 0.2566 0.085 Uiso 1 1 calc R U . . .
C4 C 0.003(2) 0.432(2) 0.3033(13) 0.071(4) Uani 1 1 d . . . . .
H4 H -0.0249 0.3770 0.2976 0.085 Uiso 1 1 calc R U . . .
C5 C -0.037(2) 0.474(2) 0.3338(13) 0.071(4) Uani 1 1 d . . . . .
C6 C 0.013(2) 0.5546(19) 0.3449(12) 0.071(4) Uani 1 1 d . . . . .
H6 H -0.0086 0.5884 0.3670 0.085 Uiso 1 1 calc R U . . .
C7 C 0.093(2) 0.591(2) 0.3266(13) 0.071(4) Uani 1 1 d . . . . .
H7 H 0.1209 0.6455 0.3366 0.085 Uiso 1 1 calc R U . . .
C8 C -0.128(2) 0.443(2) 0.3449(14) 0.075(3) Uani 1 1 d . . . . .
C9 C -0.150(2) 0.380(2) 0.3656(14) 0.075(3) Uani 1 1 d . . . . .
C10 C -0.240(2) 0.3577(19) 0.3785(14) 0.075(3) Uani 1 1 d . . . . .
C11 C -0.306(2) 0.396(2) 0.3721(14) 0.075(3) Uani 1 1 d . . . . .
C12 C -0.271(2) 0.463(2) 0.3532(14) 0.075(3) Uani 1 1 d . . . . .
C13 C -0.193(2) 0.4758(19) 0.3404(13) 0.075(3) Uani 1 1 d . . . . .
H13 H -0.1759 0.5165 0.3245 0.090 Uiso 1 1 calc R U . . .
C14 C -0.019(2) 0.3802(18) 0.4053(13) 0.075(3) Uani 1 1 d . . . . .
H14A H -0.0027 0.4356 0.4062 0.112 Uiso 1 1 calc R U . . .
H14B H 0.0285 0.3611 0.3935 0.112 Uiso 1 1 calc R U . . .
H14C H -0.0274 0.3735 0.4379 0.112 Uiso 1 1 calc R U . . .
C15 C -0.324(2) 0.501(2) 0.3439(13) 0.071(3) Uani 1 1 d . . . . .
C16 C -0.387(2) 0.5256(18) 0.3705(13) 0.071(3) Uani 1 1 d . . . . .
H16 H -0.3836 0.5250 0.4036 0.086 Uiso 1 1 calc R U . . .
C17 C -0.456(2) 0.5514(18) 0.3538(13) 0.071(3) Uani 1 1 d . . . . .
H17 H -0.4999 0.5586 0.3738 0.086 Uiso 1 1 calc R U . . .
C18 C -0.457(2) 0.5655(19) 0.3077(13) 0.071(3) Uani 1 1 d . . . . .
C19 C -0.386(2) 0.5493(18) 0.2818(13) 0.071(3) Uani 1 1 d . . . . .
H19 H -0.3857 0.5556 0.2498 0.086 Uiso 1 1 calc R U . . .
C20 C -0.316(2) 0.5252(18) 0.2983(13) 0.071(3) Uani 1 1 d . . . . .
H20 H -0.2679 0.5246 0.2805 0.086 Uiso 1 1 calc R U . . .
C21 C -0.520(2) 0.606(2) 0.2873(15) 0.071(3) Uani 1 1 d . . . . .
C22 C -0.2661(17) 0.2768(13) 0.3990(10) 0.093(4) Uani 1 1 d G . . . .
C23 C -0.2381(16) 0.2751(13) 0.4452(9) 0.093(4) Uani 1 1 d G . . . .
C24 C -0.2647(17) 0.2052(15) 0.4589(8) 0.093(4) Uani 1 1 d G . . . .
C25 C -0.3194(16) 0.1370(13) 0.4264(9) 0.093(4) Uani 1 1 d G . . . .
H25 H -0.3375 0.0894 0.4357 0.112 Uiso 1 1 calc R U . . .
C26 C -0.3474(16) 0.1387(13) 0.3801(9) 0.093(4) Uani 1 1 d G . . . .
C27 C -0.3208(17) 0.2086(15) 0.3664(8) 0.093(4) Uani 1 1 d G . . . .
C28 C -0.212(2) 0.393(2) 0.5078(13) 0.093(4) Uani 1 1 d . . . . .
H28A H -0.1631 0.4296 0.5315 0.140 Uiso 1 1 calc R U . . .
H28B H -0.2551 0.3599 0.5241 0.140 Uiso 1 1 calc R U . . .
H28C H -0.2412 0.4221 0.4926 0.140 Uiso 1 1 calc R U . . .
C29 C -0.319(3) 0.190(2) 0.2835(13) 0.093(4) Uani 1 1 d . . . . .
H29A H -0.3531 0.1891 0.2542 0.140 Uiso 1 1 calc R U . . .
H29B H -0.3153 0.1381 0.2810 0.140 Uiso 1 1 calc R U . . .
H29C H -0.2600 0.2282 0.2873 0.140 Uiso 1 1 calc R U . . .
C30 C -0.4096(17) 0.0671(12) 0.3514(9) 0.100(4) Uani 1 1 d G . . . .
C31 C -0.3781(15) -0.0017(14) 0.3452(9) 0.100(4) Uani 1 1 d G . . . .
H31 H -0.3207 0.0053 0.3591 0.120 Uiso 1 1 calc R U . . .
C32 C -0.4375(17) -0.0814(13) 0.3171(9) 0.100(4) Uani 1 1 d G . . . .
H32 H -0.4177 -0.1247 0.3133 0.120 Uiso 1 1 calc R U . . .
C33 C -0.5286(17) -0.0924(12) 0.2952(9) 0.100(4) Uani 1 1 d G . . . .
C34 C -0.5601(15) -0.0237(14) 0.3013(9) 0.100(4) Uani 1 1 d G . . . .
H34 H -0.6175 -0.0306 0.2875 0.120 Uiso 1 1 calc R U . . .
C35 C -0.5006(17) 0.0561(13) 0.3294(9) 0.100(4) Uani 1 1 d G . . . .
H35 H -0.5205 0.0993 0.3333 0.120 Uiso 1 1 calc R U . . .
C36 C -0.619(3) -0.174(2) 0.2678(15) 0.100(4) Uani 1 1 d . . . . .
C38 C -0.230(2) 0.2060(17) 0.5115(10) 0.127(7) Uani 1 1 d G . . . .
C39 C -0.2734(17) 0.2188(16) 0.5527(11) 0.127(7) Uani 1 1 d G . . . .
H39 H -0.3232 0.2352 0.5512 0.153 Uiso 1 1 calc R U . . .
C40 C -0.243(2) 0.2072(17) 0.5961(10) 0.127(7) Uani 1 1 d G . . . .
H40 H -0.2728 0.2158 0.6239 0.153 Uiso 1 1 calc R U . . .
C41 C -0.170(2) 0.1829(18) 0.5983(10) 0.127(7) Uani 1 1 d G . . . .
C42 C -0.1259(17) 0.1701(17) 0.5571(11) 0.127(7) Uani 1 1 d G . . . .
H42 H -0.0761 0.1537 0.5586 0.153 Uiso 1 1 calc R U . . .
C43 C -0.1560(19) 0.1817(18) 0.5137(10) 0.127(7) Uani 1 1 d G . . . .
H43 H -0.1266 0.1730 0.4858 0.153 Uiso 1 1 calc R U . . .
C44 C 0.191(2) 0.932(2) 0.2473(14) 0.072(4) Uani 1 1 d . . . . .
C45 C 0.266(2) 0.961(2) 0.2180(14) 0.072(4) Uani 1 1 d . . . . .
C46 C 0.304(2) 0.9193(19) 0.1857(13) 0.072(4) Uani 1 1 d . . . . .
H46 H 0.2717 0.8653 0.1749 0.087 Uiso 1 1 calc R U . . .
C47 C 0.384(2) 0.9426(18) 0.1653(13) 0.072(4) Uani 1 1 d . . . . .
H47 H 0.4088 0.9090 0.1449 0.087 Uiso 1 1 calc R U . . .
C48 C 0.421(2) 1.025(2) 0.1806(14) 0.072(4) Uani 1 1 d . . . . .
C49 C 0.390(2) 1.069(2) 0.2073(13) 0.072(4) Uani 1 1 d . . . . .
H49 H 0.4194 1.1241 0.2147 0.087 Uiso 1 1 calc R U . . .
C50 C 0.308(2) 1.0363(18) 0.2274(13) 0.072(4) Uani 1 1 d . . . . .
H50 H 0.2841 1.0706 0.2478 0.087 Uiso 1 1 calc R U . . .
C51 C 0.519(2) 1.0567(18) 0.1680(13) 0.065(3) Uani 1 1 d . . . . .
C52 C 0.587(2) 1.0272(18) 0.1774(12) 0.065(3) Uani 1 1 d . . . . .
H52 H 0.5720 0.9835 0.1907 0.078 Uiso 1 1 calc R U . . .
C53 C 0.672(2) 1.0581(18) 0.1683(13) 0.065(3) Uani 1 1 d . . . . .
C54 C 0.698(2) 1.1194(18) 0.1473(13) 0.065(3) Uani 1 1 d . . . . .
C55 C 0.634(2) 1.1520(18) 0.1351(13) 0.065(3) Uani 1 1 d . . . . .
C56 C 0.546(2) 1.1251(18) 0.1441(13) 0.065(3) Uani 1 1 d . . . . .
C57 C 0.419(2) 1.1169(17) 0.0972(12) 0.065(3) Uani 1 1 d . . . . .
H57A H 0.3860 1.1496 0.0908 0.097 Uiso 1 1 calc R U . . .
H57B H 0.3803 1.0722 0.1069 0.097 Uiso 1 1 calc R U . . .
H57C H 0.4442 1.0984 0.0679 0.097 Uiso 1 1 calc R U . . .
C59 C 0.7351(12) 1.0089(11) 0.2319(8) 0.067(3) Uani 1 1 d G . . . .
H59 H 0.6922 1.0206 0.2513 0.080 Uiso 1 1 calc R U . . .
C60 C 0.7917(13) 0.9748(11) 0.2485(7) 0.067(3) Uani 1 1 d G . . . .
H60 H 0.7873 0.9634 0.2791 0.080 Uiso 1 1 calc R U . . .
C61 C 0.8548(12) 0.9575(11) 0.2200(8) 0.067(3) Uani 1 1 d G . . . .
C62 C 0.8614(12) 0.9743(11) 0.1750(8) 0.067(3) Uani 1 1 d G . . . .
H62 H 0.9043 0.9626 0.1557 0.080 Uiso 1 1 calc R U . . .
C63 C 0.8047(13) 1.0084(11) 0.1585(8) 0.067(3) Uani 1 1 d G . . . .
H63 H 0.8092 1.0198 0.1279 0.080 Uiso 1 1 calc R U . . .
C64 C 0.7416(12) 1.0257(11) 0.1869(8) 0.067(3) Uani 1 1 d G . . . .
C65 C 0.917(2) 0.9181(19) 0.2299(15) 0.067(3) Uani 1 1 d . . . . .
C66 C 0.841(2) 1.1957(17) 0.1779(12) 0.065(3) Uani 1 1 d . . . . .
H66A H 0.8550 1.1610 0.1954 0.097 Uiso 1 1 calc R U . . .
H66B H 0.8150 1.2297 0.1990 0.097 Uiso 1 1 calc R U . . .
H66C H 0.8954 1.2275 0.1680 0.097 Uiso 1 1 calc R U . . .
C67 C 0.653(2) 1.225(2) 0.0716(15) 0.082(3) Uani 1 1 d . . . . .
C68 C 0.677(2) 1.298(2) 0.0524(14) 0.082(3) Uani 1 1 d . . . . .
C69 C 0.703(2) 1.364(2) 0.0874(14) 0.082(3) Uani 1 1 d . . . . .
H69 H 0.7066 1.4097 0.0772 0.098 Uiso 1 1 calc R U . . .
C70 C 0.729(2) 1.3777(19) 0.1422(14) 0.082(3) Uani 1 1 d . . . . .
C71 C 0.689(2) 1.293(2) 0.1474(15) 0.082(3) Uani 1 1 d . . . . .
C72 C 0.674(2) 1.236(2) 0.1242(15) 0.082(3) Uani 1 1 d . . . . .
C73 C 0.643(2) 1.0912(17) 0.0202(13) 0.082(3) Uani 1 1 d . . . . .
H73A H 0.7000 1.1120 0.0084 0.122 Uiso 1 1 calc R U . . .
H73B H 0.6052 1.0450 -0.0042 0.122 Uiso 1 1 calc R U . . .
H73C H 0.6525 1.0769 0.0503 0.122 Uiso 1 1 calc R U . . .
C74 C 0.655(2) 1.3152(18) 0.2226(13) 0.082(3) Uani 1 1 d . . . . .
H74A H 0.6802 1.3466 0.2555 0.122 Uiso 1 1 calc R U . . .
H74B H 0.6139 1.2645 0.2239 0.122 Uiso 1 1 calc R U . . .
H74C H 0.6235 1.3422 0.2073 0.122 Uiso 1 1 calc R U . . .
C75 C 0.6817(16) 1.3010(14) 0.0000(8) 0.101(4) Uani 1 1 d G . . . .
C76 C 0.7255(15) 1.2627(13) -0.0315(9) 0.101(4) Uani 1 1 d G . . . .
H76 H 0.7546 1.2315 -0.0209 0.121 Uiso 1 1 calc R U . . .
C77 C 0.7271(15) 1.2697(13) -0.0782(9) 0.101(4) Uani 1 1 d G . . . .
H77 H 0.7572 1.2432 -0.1000 0.121 Uiso 1 1 calc R U . . .
C78 C 0.6849(16) 1.3149(14) -0.0935(8) 0.101(4) Uani 1 1 d G . . . .
C79 C 0.6412(15) 1.3532(13) -0.0620(9) 0.101(4) Uani 1 1 d G . . . .
H79 H 0.6121 1.3845 -0.0726 0.121 Uiso 1 1 calc R U . . .
C80 C 0.6396(16) 1.3463(14) -0.0152(9) 0.101(4) Uani 1 1 d G . . . .
H80 H 0.6094 1.3727 0.0065 0.121 Uiso 1 1 calc R U . . .
C81 C 0.684(3) 1.298(2) -0.1617(17) 0.101(4) Uani 1 1 d . . . . .
C82 C 0.7770(15) 1.4536(12) 0.1737(9) 0.088(4) Uani 1 1 d G . . . .
C83 C 0.8509(16) 1.4665(12) 0.2021(8) 0.088(4) Uani 1 1 d G . . . .
H83 H 0.8668 1.4239 0.2068 0.106 Uiso 1 1 calc R U . . .
C84 C 0.9023(14) 1.5396(14) 0.2240(8) 0.088(4) Uani 1 1 d G . . . .
H84 H 0.9547 1.5487 0.2442 0.106 Uiso 1 1 calc R U . . .
C85 C 0.8799(16) 1.5998(11) 0.2174(9) 0.088(4) Uani 1 1 d G . . . .
C86 C 0.8060(16) 1.5869(12) 0.1890(9) 0.088(4) Uani 1 1 d G . . . .
H86 H 0.7901 1.6295 0.1844 0.106 Uiso 1 1 calc R U . . .
C87 C 0.7546(14) 1.5138(14) 0.1671(9) 0.088(4) Uani 1 1 d G . . . .
H87 H 0.7023 1.5046 0.1470 0.106 Uiso 1 1 calc R U . . .
C88 C 0.957(3) 1.695(2) 0.2440(15) 0.088(4) Uani 1 1 d . . . . .
O1 O 0.2512(13) 0.5315(12) 0.2450(8) 0.071(4) Uani 1 1 d . . . . .
O2 O 0.2383(13) 0.6580(12) 0.2755(8) 0.071(4) Uani 1 1 d . . . . .
O3 O -0.5184(13) 0.6050(12) 0.2406(9) 0.071(3) Uani 1 1 d . . . . .
O4 O -0.5695(14) 0.6252(12) 0.3143(9) 0.071(3) Uani 1 1 d . . . . .
O5 O -0.3880(14) 0.3638(12) 0.3873(9) 0.075(3) Uani 1 1 d . . . . .
O6 O -0.0963(14) 0.3385(12) 0.3748(9) 0.075(3) Uani 1 1 d . . . . .
O7 O -0.3596(17) 0.2088(13) 0.3213(10) 0.093(4) Uani 1 1 d . . . . .
O8 O -0.1811(17) 0.3468(14) 0.4727(9) 0.093(4) Uani 1 1 d . . . . .
O9 O -0.6863(18) -0.1764(14) 0.2666(10) 0.100(4) Uani 1 1 d . . . . .
O10 O -0.5687(17) -0.2243(13) 0.2715(9) 0.100(4) Uani 1 1 d . . . . .
O11 O -0.0909(18) 0.1501(14) 0.6536(9) 0.135(12) Uani 1 1 d . . . . .
O13 O 0.1578(13) 0.8536(12) 0.2332(8) 0.072(4) Uani 1 1 d . . . . .
O14 O 0.1600(14) 0.9744(12) 0.2773(9) 0.072(4) Uani 1 1 d . . . . .
O15 O 0.9145(12) 0.9167(11) 0.2801(9) 0.067(3) Uani 1 1 d . . . . .
O16 O 0.9629(13) 0.8924(12) 0.2067(9) 0.067(3) Uani 1 1 d . . . . .
O17 O 0.4862(14) 1.1593(11) 0.1334(8) 0.065(3) Uani 1 1 d . . . . .
O18 O 0.7824(15) 1.1521(11) 0.1377(8) 0.065(3) Uani 1 1 d . . . . .
O19 O 0.6021(15) 1.1480(12) 0.0289(9) 0.082(3) Uani 1 1 d . . . . .
O20 O 0.7188(16) 1.3050(12) 0.1973(9) 0.082(3) Uani 1 1 d . . . . .
O21 O 0.7230(17) 1.2766(15) -0.1829(10) 0.101(4) Uani 1 1 d . . . . .
O22 O 0.6331(16) 1.3567(14) -0.1651(9) 0.101(4) Uani 1 1 d . . . . .
O23 O 1.0378(17) 1.6977(12) 0.2547(9) 0.088(4) Uani 1 1 d . . . . .
O24 O 0.9338(16) 1.7480(13) 0.2446(9) 0.088(4) Uani 1 1 d . . . . .
O25 O 0.1098(17) 0.5939(14) 0.1852(10) 0.108(9) Uiso 1 1 d . . . . .
O26 O 0.0975(16) 0.7161(15) 0.1551(9) 0.124(11) Uani 1 1 d . . . . .
Tb1 Tb 0.17939(12) 0.73407(10) 0.23494(7) 0.0653(7) Uani 1 1 d . . . . .
Tb2 Tb 0.03012(16) 0.86118(13) 0.27904(10) 0.1202(11) Uani 1 1 d . . . . .
Tb3 Tb 0.36828(16) 0.64934(14) 0.24204(10) 0.1221(11) Uani 1 1 d . . . . .
C93 C -0.457(2) 0.3283(18) 0.3493(13) 0.075(3) Uani 1 1 d . . . . .
H93A H -0.4718 0.3685 0.3378 0.112 Uiso 1 1 calc R U . . .
H93B H -0.5087 0.2959 0.3608 0.112 Uiso 1 1 calc R U . . .
H93C H -0.4382 0.2956 0.3228 0.112 Uiso 1 1 calc R U . . .
O12 O -0.187(2) 0.2165(18) 0.6923(13) 0.139(11) Uiso 1 1 d . . . . .
C37 C -0.161(3) 0.189(2) 0.6586(18) 0.087(14) Uiso 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 O1 1.38(4) . ?
C1 O2 1.30(3) . ?
C1 C2 1.55(4) . ?
C1 Tb3 2.66(3) . ?
C2 C7 1.26(4) . ?
C2 C3 1.64(4) . ?
C3 C4 1.30(4) . ?
C4 C5 1.33(4) . ?
C5 C6 1.39(4) . ?
C5 C8 1.43(4) . ?
C6 C7 1.40(4) . ?
C8 C13 1.37(4) . ?
C8 C9 1.35(4) . ?
C9 C10 1.44(4) . ?
C9 O6 1.37(3) . ?
C10 C11 1.45(4) . ?
C10 C22 1.65(4) . ?
C11 C12 1.40(4) . ?
C11 O5 1.37(4) . ?
C12 C15 1.30(4) . ?
C12 C13 1.26(4) . ?
C14 O6 1.36(3) . ?
C15 C16 1.39(4) . ?
C15 C20 1.44(4) . ?
C16 C17 1.43(4) . ?
C17 C18 1.38(4) . ?
C18 C19 1.43(4) . ?
C18 C21 1.59(4) . ?
C19 C20 1.41(4) . ?
C21 O4 1.18(4) . ?
C21 O3 1.31(4) . ?
C21 Tb3 2.56(3) 1_455 ?
C22 C23 1.367(12) . ?
C22 C27 1.367(12) . ?
C23 O8 1.36(3) . ?
C23 C24 1.367(12) . ?
C24 C25 1.367(12) . ?
C24 C38 1.55(3) . ?
C25 C26 1.367(12) . ?
C26 C27 1.367(12) . ?
C26 C30 1.40(3) . ?
C27 O7 1.39(3) . ?
C28 O8 1.36(4) . ?
C29 O7 1.29(3) . ?
C30 C35 1.476(13) . ?
C30 C31 1.476(13) . ?
C31 C32 1.476(13) . ?
C32 C33 1.476(13) . ?
C33 C34 1.476(13) . ?
C33 C36 1.70(4) . ?
C34 C35 1.476(13) . ?
C36 O9 1.05(4) . ?
C36 O10 1.41(4) . ?
C38 C43 1.378(14) . ?
C38 C39 1.378(14) . ?
C39 C40 1.378(14) . ?
C40 C41 1.378(14) . ?
C41 C42 1.378(14) . ?
C41 C37 1.67(5) . ?
C42 C43 1.378(14) . ?
C44 O14 1.23(4) . ?
C44 O13 1.32(4) . ?
C44 C45 1.50(5) . ?
C44 Tb2 2.73(3) . ?
C45 C50 1.29(4) . ?
C45 C46 1.33(4) . ?
C46 C47 1.38(4) . ?
C47 C48 1.39(4) . ?
C48 C49 1.21(4) . ?
C48 C51 1.56(4) . ?
C49 C50 1.44(4) . ?
C51 C52 1.38(4) . ?
C51 C56 1.51(4) . ?
C52 C53 1.34(4) . ?
C53 C54 1.35(4) . ?
C53 C64 1.54(3) . ?
C54 O18 1.34(3) . ?
C54 C55 1.40(4) . ?
C55 C56 1.38(4) . ?
C55 C72 1.57(4) . ?
C56 O17 1.35(3) . ?
C57 O17 1.33(3) . ?
C59 C60 1.368(11) . ?
C59 C64 1.368(11) . ?
C60 C61 1.368(11) . ?
C61 C62 1.368(11) . ?
C61 C65 1.45(3) . ?
C62 C63 1.368(11) . ?
C63 C64 1.368(11) . ?
C65 O16 1.13(3) . ?
C65 O15 1.42(4) . ?
C65 Tb2 2.81(3) 1_655 ?
C66 O18 1.34(3) . ?
C67 C68 1.50(4) . ?
C67 C72 1.45(5) . ?
C67 O19 1.58(4) . ?
C68 C69 1.31(4) . ?
C68 C75 1.49(4) . ?
C69 C70 1.52(5) . ?
C70 C82 1.42(4) . ?
C70 C71 1.53(4) . ?
C71 C72 1.04(4) . ?
C71 O20 1.40(4) . ?
C73 O19 1.37(3) . ?
C74 O20 1.29(3) . ?
C75 C80 1.348(12) . ?
C75 C76 1.348(13) . ?
C76 C77 1.348(12) . ?
C77 C78 1.348(12) . ?
C78 C79 1.348(13) . ?
C78 C81 1.87(5) . ?
C79 C80 1.348(12) . ?
C81 O21 0.98(4) . ?
C81 O22 1.56(4) . ?
C81 Tb3 2.85(4) 2_675 ?
C82 C87 1.312(12) . ?
C82 C83 1.312(12) . ?
C83 C84 1.312(12) . ?
C84 C85 1.312(12) . ?
C85 C86 1.312(12) . ?
C85 C88 1.75(4) . ?
C86 C87 1.312(12) . ?
C88 O24 1.13(4) . ?
C88 O23 1.28(4) . ?
C88 Tb2 2.80(4) 1_665 ?
O1 Tb3 2.373(18) . ?
O2 Tb3 2.32(2) . ?
O2 Tb1 2.368(19) . ?
O3 Tb3 2.19(2) 1_455 ?
O4 Tb3 2.41(2) 1_455 ?
O5 C93 1.37(3) . ?
O9 Tb1 2.22(3) 1_445 ?
O10 Tb3 2.15(2) 1_445 ?
O11 C37 1.49(5) . ?
O11 Tb2 2.17(2) 2_566 ?
O13 Tb1 2.34(2) . ?
O13 Tb2 2.45(2) . ?
O14 Tb2 2.418(19) . ?
O15 Tb2 2.356(18) 1_655 ?
O16 Tb2 2.52(2) 1_655 ?
O21 Tb1 2.18(3) 2_675 ?
O22 Tb3 2.13(2) 2_675 ?
O23 Tb1 2.25(2) 1_665 ?
O24 Tb2 2.12(2) 1_665 ?
O25 Tb1 2.49(2) . ?
O26 Tb1 2.45(3) . ?
Tb1 O21 2.18(3) 2_675 ?
Tb1 O9 2.22(3) 1_665 ?
Tb1 O23 2.25(2) 1_445 ?
Tb1 O12 2.01(4) 2_566 ?
Tb1 Tb3 3.798(3) . ?
Tb1 Tb2 3.862(3) . ?
Tb2 O11 2.17(2) 2_566 ?
Tb2 O24 2.12(2) 1_445 ?
Tb2 O15 2.356(19) 1_455 ?
Tb2 O16 2.52(2) 1_455 ?
Tb2 C65 2.81(3) 1_455 ?
Tb2 C88 2.80(4) 1_445 ?
Tb3 O10 2.15(2) 1_665 ?
Tb3 O22 2.13(2) 2_675 ?
Tb3 O3 2.19(2) 1_655 ?
Tb3 O4 2.41(2) 1_655 ?
Tb3 C21 2.56(3) 1_655 ?
Tb3 C81 2.85(4) 2_675 ?
O12 C37 1.12(4) . ?
O12 Tb1 2.01(4) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124(3) . . ?
O1 C1 C2 120(3) . . ?
O2 C1 C2 116(3) . . ?
O1 C1 Tb3 63.0(15) . . ?
O2 C1 Tb3 60.9(16) . . ?
C2 C1 Tb3 166(2) . . ?
C7 C2 C3 117(3) . . ?
C7 C2 C1 125(3) . . ?
C3 C2 C1 117(3) . . ?
C4 C3 C2 112(3) . . ?
C3 C4 C5 132(4) . . ?
C6 C5 C4 111(3) . . ?
C6 C5 C8 125(4) . . ?
C4 C5 C8 124(3) . . ?
C7 C6 C5 128(4) . . ?
C2 C7 C6 120(4) . . ?
C13 C8 C9 116(3) . . ?
C13 C8 C5 124(3) . . ?
C9 C8 C5 119(3) . . ?
C8 C9 C10 114(3) . . ?
C8 C9 O6 127(3) . . ?
C10 C9 O6 119(3) . . ?
C11 C10 C9 126(3) . . ?
C11 C10 C22 122(3) . . ?
C9 C10 C22 112(3) . . ?
C10 C11 C12 113(3) . . ?
C10 C11 O5 115(3) . . ?
C12 C11 O5 132(3) . . ?
C11 C12 C15 120(4) . . ?
C11 C12 C13 116(3) . . ?
C15 C12 C13 123(4) . . ?
C8 C13 C12 134(4) . . ?
C16 C15 C12 132(4) . . ?
C16 C15 C20 112(3) . . ?
C12 C15 C20 116(4) . . ?
C15 C16 C17 128(4) . . ?
C16 C17 C18 119(3) . . ?
C19 C18 C17 113(3) . . ?
C19 C18 C21 122(3) . . ?
C17 C18 C21 125(3) . . ?
C18 C19 C20 129(3) . . ?
C19 C20 C15 117(3) . . ?
O4 C21 O3 128(3) . . ?
O4 C21 C18 116(3) . . ?
O3 C21 C18 115(3) . . ?
O4 C21 Tb3 70(2) . 1_455 ?
O3 C21 Tb3 58.8(17) . 1_455 ?
C18 C21 Tb3 170(3) . 1_455 ?
C23 C22 C27 120.0 . . ?
C23 C22 C10 125(2) . . ?
C27 C22 C10 115(2) . . ?
O8 C23 C22 113(2) . . ?
O8 C23 C24 127(2) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C38 122(2) . . ?
C23 C24 C38 118(2) . . ?
C26 C25 C24 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C30 125(2) . . ?
C25 C26 C30 115(2) . . ?
O7 C27 C26 117(2) . . ?
O7 C27 C22 122(2) . . ?
C26 C27 C22 120.0 . . ?
C26 C30 C35 126.0(19) . . ?
C26 C30 C31 114.0(19) . . ?
C35 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C36 106(2) . . ?
C32 C33 C36 133(2) . . ?
C33 C34 C35 120.0 . . ?
C30 C35 C34 120.0 . . ?
O9 C36 O10 138(4) . . ?
O9 C36 C33 125(4) . . ?
O10 C36 C33 91(3) . . ?
C43 C38 C39 120.0 . . ?
C43 C38 C24 115(2) . . ?
C39 C38 C24 125(2) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C37 142(3) . . ?
C40 C41 C37 97(3) . . ?
C41 C42 C43 120.0 . . ?
C38 C43 C42 120.0 . . ?
O14 C44 O13 125(3) . . ?
O14 C44 C45 126(3) . . ?
O13 C44 C45 109(3) . . ?
O14 C44 Tb2 62.1(18) . . ?
O13 C44 Tb2 63.6(17) . . ?
C45 C44 Tb2 166(3) . . ?
C50 C45 C46 112(3) . . ?
C50 C45 C44 118(4) . . ?
C46 C45 C44 130(3) . . ?
C47 C46 C45 131(3) . . ?
C46 C47 C48 108(3) . . ?
C49 C48 C47 127(4) . . ?
C49 C48 C51 120(3) . . ?
C47 C48 C51 112(3) . . ?
C48 C49 C50 119(3) . . ?
C45 C50 C49 122(4) . . ?
C52 C51 C48 125(3) . . ?
C52 C51 C56 116(3) . . ?
C48 C51 C56 119(3) . . ?
C51 C52 C53 124(3) . . ?
C54 C53 C52 122(3) . . ?
C54 C53 C64 120(3) . . ?
C52 C53 C64 117(3) . . ?
C53 C54 O18 124(3) . . ?
C53 C54 C55 118(3) . . ?
O18 C54 C55 117(3) . . ?
C56 C55 C54 123(3) . . ?
C56 C55 C72 120(3) . . ?
C54 C55 C72 115(3) . . ?
C55 C56 O17 122(3) . . ?
C55 C56 C51 116(3) . . ?
O17 C56 C51 122(3) . . ?
C60 C59 C64 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 C65 128(2) . . ?
C62 C61 C65 112(2) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 C53 122.0(19) . . ?
C59 C64 C53 117.9(19) . . ?
O16 C65 O15 121(3) . . ?
O16 C65 C61 133(4) . . ?
O15 C65 C61 106(3) . . ?
O16 C65 Tb2 63.9(19) . 1_655 ?
O15 C65 Tb2 57.0(14) . 1_655 ?
C61 C65 Tb2 162(3) . 1_655 ?
C68 C67 C72 118(3) . . ?
C68 C67 O19 111(3) . . ?
C72 C67 O19 131(3) . . ?
C69 C68 C67 113(3) . . ?
C69 C68 C75 119(3) . . ?
C67 C68 C75 127(3) . . ?
C68 C69 C70 129(3) . . ?
C69 C70 C82 123(3) . . ?
C69 C70 C71 100(3) . . ?
C82 C70 C71 137(3) . . ?
C72 C71 O20 118(4) . . ?
C72 C71 C70 136(5) . . ?
O20 C71 C70 100(3) . . ?
C71 C72 C67 118(4) . . ?
C71 C72 C55 130(4) . . ?
C67 C72 C55 107(3) . . ?
C80 C75 C76 120.0 . . ?
C80 C75 C68 116(2) . . ?
C76 C75 C68 124(2) . . ?
C75 C76 C77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 C81 130.5(19) . . ?
C77 C78 C81 108.6(19) . . ?
C80 C79 C78 120.0 . . ?
C75 C80 C79 120.0 . . ?
O21 C81 O22 133(4) . . ?
O21 C81 C78 128(4) . . ?
O22 C81 C78 94(3) . . ?
O21 C81 Tb3 88(3) . 2_675 ?
O22 C81 Tb3 47.7(15) . 2_675 ?
C78 C81 Tb3 142(2) . 2_675 ?
C87 C82 C83 120.0 . . ?
C87 C82 C70 117(2) . . ?
C83 C82 C70 122(2) . . ?
C84 C83 C82 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 C88 117(2) . . ?
C86 C85 C88 123(2) . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C82 120.0 . . ?
O24 C88 O23 127(4) . . ?
O24 C88 C85 118(4) . . ?
O23 C88 C85 115(3) . . ?
O24 C88 Tb2 43(2) . 1_665 ?
O23 C88 Tb2 84(2) . 1_665 ?
C85 C88 Tb2 161(2) . 1_665 ?
C1 O1 Tb3 85.9(17) . . ?
C1 O2 Tb3 90(2) . . ?
C1 O2 Tb1 126.6(19) . . ?
Tb3 O2 Tb1 108.2(8) . . ?
C21 O3 Tb3 90(2) . 1_455 ?
C21 O4 Tb3 83(2) . 1_455 ?
C11 O5 C93 113(3) . . ?
C14 O6 C9 117(3) . . ?
C27 O7 C29 116(3) . . ?
C23 O8 C28 120(3) . . ?
C36 O9 Tb1 137(3) . 1_445 ?
C36 O10 Tb3 119(2) . 1_445 ?
C37 O11 Tb2 117(3) . 2_566 ?
C44 O13 Tb1 147(2) . . ?
C44 O13 Tb2 88(2) . . ?
Tb1 O13 Tb2 107.4(7) . . ?
C44 O14 Tb2 91(2) . . ?
C65 O15 Tb2 92.7(17) . 1_655 ?
C65 O16 Tb2 92(2) . 1_655 ?
C57 O17 C56 118(2) . . ?
C66 O18 C54 114(3) . . ?
C73 O19 C67 115(3) . . ?
C71 O20 C74 108(3) . . ?
C81 O21 Tb1 162(3) . 2_675 ?
C81 O22 Tb3 100(2) . 2_675 ?
C88 O23 Tb1 145(2) . 1_665 ?
C88 O24 Tb2 115(3) . 1_665 ?
O21 Tb1 O9 70.4(10) 2_675 1_665 ?
O21 Tb1 O23 150.7(10) 2_675 1_445 ?
O9 Tb1 O23 138.7(9) 1_665 1_445 ?
O21 Tb1 O12 135.0(12) 2_675 2_566 ?
O9 Tb1 O12 66.7(11) 1_665 2_566 ?
O23 Tb1 O12 73.6(11) 1_445 2_566 ?
O21 Tb1 O13 104.3(8) 2_675 . ?
O9 Tb1 O13 77.6(8) 1_665 . ?
O23 Tb1 O13 84.8(7) 1_445 . ?
O12 Tb1 O13 79.6(10) 2_566 . ?
O21 Tb1 O2 86.0(8) 2_675 . ?
O9 Tb1 O2 80.3(7) 1_665 . ?
O23 Tb1 O2 99.6(7) 1_445 . ?
O12 Tb1 O2 74.0(10) 2_566 . ?
O13 Tb1 O2 150.7(7) . . ?
O21 Tb1 O25 77.9(9) 2_675 . ?
O9 Tb1 O25 140.6(9) 1_665 . ?
O23 Tb1 O25 76.0(8) 1_445 . ?
O12 Tb1 O25 131.3(10) 2_566 . ?
O13 Tb1 O25 134.1(8) . . ?
O2 Tb1 O25 74.5(8) . . ?
O21 Tb1 O26 76.2(9) 2_675 . ?
O9 Tb1 O26 126.5(8) 1_665 . ?
O23 Tb1 O26 80.6(8) 1_445 . ?
O12 Tb1 O26 142.7(11) 2_566 . ?
O13 Tb1 O26 71.5(9) . . ?
O2 Tb1 O26 137.8(9) . . ?
O25 Tb1 O26 64.5(9) . . ?
O21 Tb1 Tb3 51.3(6) 2_675 . ?
O9 Tb1 Tb3 65.1(6) 1_665 . ?
O23 Tb1 Tb3 132.8(5) 1_445 . ?
O12 Tb1 Tb3 97.1(9) 2_566 . ?
O13 Tb1 Tb3 140.2(5) . . ?
O2 Tb1 Tb3 35.5(5) . . ?
O25 Tb1 Tb3 77.0(6) . . ?
O26 Tb1 Tb3 120.1(7) . . ?
O21 Tb1 Tb2 140.8(6) 2_675 . ?
O9 Tb1 Tb2 99.2(7) 1_665 . ?
O23 Tb1 Tb2 49.9(5) 1_445 . ?
O12 Tb1 Tb2 61.3(9) 2_566 . ?
O13 Tb1 Tb2 37.3(5) . . ?
O2 Tb1 Tb2 130.6(6) . . ?
O25 Tb1 Tb2 120.2(6) . . ?
O26 Tb1 Tb2 81.5(7) . . ?
Tb3 Tb1 Tb2 157.86(8) . . ?
O11 Tb2 O24 106.6(8) 2_566 1_445 ?
O11 Tb2 O15 121.4(11) 2_566 1_455 ?
O24 Tb2 O15 89.0(8) 1_445 1_455 ?
O11 Tb2 O14 91.1(8) 2_566 . ?
O24 Tb2 O14 151.4(9) 1_445 . ?
O15 Tb2 O14 100.9(7) 1_455 . ?
O11 Tb2 O13 94.2(10) 2_566 . ?
O24 Tb2 O13 100.0(8) 1_445 . ?
O15 Tb2 O13 139.2(7) 1_455 . ?
O14 Tb2 O13 55.5(7) . . ?
O11 Tb2 O16 172.7(9) 2_566 1_455 ?
O24 Tb2 O16 79.7(8) 1_445 1_455 ?
O15 Tb2 O16 54.0(7) 1_455 1_455 ?
O14 Tb2 O16 84.6(7) . 1_455 ?
O13 Tb2 O16 88.3(7) . 1_455 ?
O11 Tb2 C44 94.9(10) 2_566 . ?
O24 Tb2 C44 126.8(11) 1_445 . ?
O15 Tb2 C44 120.2(9) 1_455 . ?
O14 Tb2 C44 26.7(8) . . ?
O13 Tb2 C44 28.9(9) . . ?
O16 Tb2 C44 84.0(8) 1_455 . ?
O11 Tb2 C65 151.1(13) 2_566 1_455 ?
O24 Tb2 C65 84.0(9) 1_445 1_455 ?
O15 Tb2 C65 30.3(8) 1_455 1_455 ?
O14 Tb2 C65 91.2(8) . 1_455 ?
O13 Tb2 C65 110.7(9) . 1_455 ?
O16 Tb2 C65 23.8(8) 1_455 1_455 ?
C44 Tb2 C65 100.0(10) . 1_455 ?
O11 Tb2 C88 90.8(10) 2_566 1_445 ?
O24 Tb2 C88 21.5(10) 1_445 1_445 ?
O15 Tb2 C88 109.8(10) 1_455 1_445 ?
O14 Tb2 C88 142.4(10) . 1_445 ?
O13 Tb2 C88 87.0(9) . 1_445 ?
O16 Tb2 C88 96.2(10) 1_455 1_445 ?
C44 Tb2 C88 115.8(12) . 1_445 ?
C65 Tb2 C88 104.6(11) 1_455 1_445 ?
O11 Tb2 Tb1 75.3(9) 2_566 . ?
O24 Tb2 Tb1 77.4(6) 1_445 . ?
O15 Tb2 Tb1 161.3(6) 1_455 . ?
O14 Tb2 Tb1 86.0(6) . . ?
O13 Tb2 Tb1 35.3(4) . . ?
O16 Tb2 Tb1 110.2(5) 1_455 . ?
C44 Tb2 Tb1 61.7(8) . . ?
C65 Tb2 Tb1 133.6(8) 1_455 . ?
C88 Tb2 Tb1 58.4(9) 1_445 . ?
O10 Tb3 O22 99.4(9) 1_665 2_675 ?
O10 Tb3 O3 103.3(9) 1_665 1_655 ?
O22 Tb3 O3 91.0(9) 2_675 1_655 ?
O10 Tb3 O2 89.2(9) 1_665 . ?
O22 Tb3 O2 115.4(8) 2_675 . ?
O3 Tb3 O2 148.8(7) 1_655 . ?
O10 Tb3 O1 147.5(9) 1_665 . ?
O22 Tb3 O1 103.7(8) 2_675 . ?
O3 Tb3 O1 98.8(8) 1_655 . ?
O2 Tb3 O1 60.4(8) . . ?
O10 Tb3 O4 90.8(8) 1_665 1_655 ?
O22 Tb3 O4 148.9(8) 2_675 1_655 ?
O3 Tb3 O4 58.0(8) 1_655 1_655 ?
O2 Tb3 O4 94.0(7) . 1_655 ?
O1 Tb3 O4 81.1(7) . 1_655 ?
O10 Tb3 C21 97.6(10) 1_665 1_655 ?
O22 Tb3 C21 121.7(11) 2_675 1_655 ?
O3 Tb3 C21 30.8(9) 1_655 1_655 ?
O2 Tb3 C21 120.2(10) . 1_655 ?
O1 Tb3 C21 89.5(9) . 1_655 ?
O4 Tb3 C21 27.2(9) 1_655 1_655 ?
O10 Tb3 C1 117.5(11) 1_665 . ?
O22 Tb3 C1 114.0(10) 2_675 . ?
O3 Tb3 C1 125.9(9) 1_655 . ?
O2 Tb3 C1 29.3(9) . . ?
O1 Tb3 C1 31.1(8) . . ?
O4 Tb3 C1 86.2(8) 1_655 . ?
C21 Tb3 C1 106.1(11) 1_655 . ?
O10 Tb3 C81 80.6(11) 1_665 2_675 ?
O22 Tb3 C81 32.6(10) 2_675 2_675 ?
O3 Tb3 C81 121.1(10) 1_655 2_675 ?
O2 Tb3 C81 88.8(9) . 2_675 ?
O1 Tb3 C81 107.7(9) . 2_675 ?
O4 Tb3 C81 170.9(10) 1_655 2_675 ?
C21 Tb3 C81 151.0(12) 1_655 2_675 ?
C1 Tb3 C81 100.2(10) . 2_675 ?
O10 Tb3 Tb1 75.1(7) 1_665 . ?
O22 Tb3 Tb1 84.5(6) 2_675 . ?
O3 Tb3 Tb1 174.8(6) 1_655 . ?
O2 Tb3 Tb1 36.3(5) . . ?
O1 Tb3 Tb1 84.7(5) . . ?
O4 Tb3 Tb1 126.6(6) 1_655 . ?
C21 Tb3 Tb1 153.8(9) 1_655 . ?
C1 Tb3 Tb1 58.6(7) . . ?
C81 Tb3 Tb1 53.9(8) 2_675 . ?
C37 O12 Tb1 153(4) . 2_566 ?
O12 C37 O11 131(5) . . ?
O12 C37 C41 138(4) . . ?
O11 C37 C41 91(3) . . ?

_refine_diff_density_max         3.926
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.311

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_Zn@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048088'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 Cd0.04  O12 Zn1.46'
_chemical_formula_sum            'C44 H30 Cd0.04  O12 Zn1.46'
_chemical_formula_weight         850.74

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.116(5)
_cell_length_b                   15.393(5)
_cell_length_c                   18.225(6)
_cell_angle_alpha                105.732(6)
_cell_angle_beta                 106.553(6)
_cell_angle_gamma                104.405(7)
_cell_volume                     3660(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22314
_diffrn_reflns_av_unetI/netI     0.3038
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.254
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             16003
_reflns_number_gt                4407
_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.
 
 _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    SHELX-97

_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_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)+(0.1017P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16003
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2040
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2641
_refine_ls_wR_factor_gt          0.2304
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.826
_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
Zn2 Zn 0.0000 0.0000 0.0000 0.0411(5) Uani 0.916(8) 2 d S . P . .
Cd2 Cd 0.0000 0.0000 0.0000 0.0411(5) Uani 0.084(8) 2 d S . P . .
Zn1 Zn 0.19169(6) 0.02708(7) -0.06994(5) 0.0507(3) Uani 1 1 d . . . . .
O5 O -0.3751(3) -0.2253(4) -0.5280(3) 0.0585(15) Uani 1 1 d . . . . .
O3 O 0.0838(4) 0.0408(4) -0.1947(3) 0.0687(17) Uani 1 1 d . . . . .
O7 O -0.5771(4) -0.4330(4) -0.6206(3) 0.0738(17) Uani 1 1 d . . . . .
O6 O -0.6895(3) -0.2473(4) -0.5174(3) 0.0642(16) Uani 1 1 d . . . . .
O4 O 0.0435(4) -0.0312(4) -0.1141(3) 0.0618(16) Uani 1 1 d . . . . .
O8 O -0.5752(4) -0.1165(4) -0.6039(3) 0.0589(15) Uani 1 1 d . . . . .
O1 O -0.7654(4) -0.8367(4) -1.0047(3) 0.0685(17) Uani 1 1 d . . . . .
O11 O -0.8799(4) -0.0453(4) -0.9381(3) 0.0684(17) Uani 1 1 d . . . . .
O12 O -0.7571(4) -0.0246(4) -0.9859(3) 0.0648(16) Uani 1 1 d . . . . .
O2 O -0.8911(4) -0.8557(5) -0.9571(3) 0.0714(18) Uani 1 1 d . . . . .
O9 O -0.7215(4) 0.0101(4) -0.1294(3) 0.0649(16) Uani 1 1 d . . . . .
C11 C -0.5312(5) -0.2331(5) -0.5187(4) 0.051(2) Uani 1 1 d . . . . .
O10 O -0.8341(5) -0.1373(6) -0.1859(4) 0.099(2) Uani 1 1 d . . . . .
C20 C -0.6524(5) -0.3389(5) -0.7824(4) 0.052(2) Uani 1 1 d . . . . .
H20 H -0.6772 -0.3608 -0.8396 0.062 Uiso 1 1 calc R U . . .
C18 C -0.5964(5) -0.2152(5) -0.6542(4) 0.0476(19) Uani 1 1 d . . . . .
C9 C -0.3884(5) -0.1732(6) -0.3962(4) 0.052(2) Uani 1 1 d . . . . .
C10 C -0.4291(5) -0.2111(5) -0.4803(4) 0.0434(18) Uani 1 1 d . . . . .
C25 C -0.6626(5) -0.1829(6) -0.7832(5) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.0210(5) -0.0121(6) -0.1807(4) 0.048(2) Uani 1 1 d . . . . .
C28 C -0.7460(5) -0.0879(5) -0.8808(4) 0.052(2) Uani 1 1 d . . . . .
C31 C -0.6770(6) -0.5077(5) -0.7978(4) 0.051(2) Uani 1 1 d . . . . .
C17 C -0.5770(5) -0.2762(5) -0.6133(4) 0.0469(19) Uani 1 1 d . . . . .
C13 C -0.5500(5) -0.1791(5) -0.3895(4) 0.046(2) Uani 1 1 d . . . . .
C3 C -0.0836(5) -0.0606(6) -0.2404(4) 0.052(2) Uani 1 1 d . . . . .
C22 C -0.5980(6) -0.3701(6) -0.6584(5) 0.061(2) Uani 1 1 d . . . . .
C12 C -0.5893(5) -0.2196(5) -0.4745(4) 0.0445(19) Uani 1 1 d . . . . .
C21 C -0.6382(5) -0.4037(5) -0.7453(4) 0.052(2) Uani 1 1 d . . . . .
C7 C -0.2468(5) -0.1644(5) -0.2787(4) 0.052(2) Uani 1 1 d . . . . .
H7 H -0.2919 -0.2092 -0.2694 0.062 Uiso 1 1 calc R U . . .
C5 C -0.2088(5) -0.0714(6) -0.3632(4) 0.060(2) Uani 1 1 d . . . . .
H5 H -0.2281 -0.0533 -0.4082 0.072 Uiso 1 1 calc R U . . .
C38 C -0.5623(6) -0.0648(6) -0.2718(4) 0.060(2) Uani 1 1 d . . . . .
H38 H -0.5008 -0.0222 -0.2622 0.072 Uiso 1 1 calc R U . . .
C34 C -0.7625(6) -0.7011(6) -0.9024(4) 0.055(2) Uani 1 1 d . . . . .
C8 C -0.1500(5) -0.1243(6) -0.2269(4) 0.058(2) Uani 1 1 d . . . . .
H8 H -0.1295 -0.1413 -0.1813 0.069 Uiso 1 1 calc R U . . .
C6 C -0.2768(6) -0.1368(6) -0.3461(4) 0.055(2) Uani 1 1 d . . . . .
C39 C -0.6128(5) -0.0394(6) -0.2213(5) 0.062(2) Uani 1 1 d . . . . .
H39 H -0.5858 0.0211 -0.1793 0.075 Uiso 1 1 calc R U . . .
C36 C -0.7513(6) -0.5718(7) -0.7874(5) 0.072(3) Uani 1 1 d . . . . .
H36 H -0.7721 -0.5514 -0.7445 0.087 Uiso 1 1 calc R U . . .
C1 C -0.8130(7) -0.8083(6) -0.9603(4) 0.061(2) Uani 1 1 d . . . . .
C14 C -0.4465(5) -0.1566(5) -0.3520(4) 0.059(2) Uani 1 1 d . . . . .
H14 H -0.4169 -0.1293 -0.2949 0.071 Uiso 1 1 calc R U . . .
C35 C -0.7939(6) -0.6675(6) -0.8430(5) 0.077(3) Uani 1 1 d . . . . .
H35 H -0.8463 -0.7094 -0.8383 0.092 Uiso 1 1 calc R U . . .
C32 C -0.6450(6) -0.5395(6) -0.8585(5) 0.069(3) Uani 1 1 d . . . . .
H32 H -0.5965 -0.4965 -0.8664 0.082 Uiso 1 1 calc R U . . .
C40 C -0.7026(6) -0.1031(7) -0.2328(4) 0.063(2) Uani 1 1 d . . . . .
C30 C -0.6421(6) -0.1812(6) -0.8504(5) 0.063(2) Uani 1 1 d . . . . .
H30 H -0.6019 -0.2138 -0.8653 0.075 Uiso 1 1 calc R U . . .
C37 C -0.6035(5) -0.1542(6) -0.3372(4) 0.057(2) Uani 1 1 d . . . . .
C19 C -0.6310(5) -0.2415(5) -0.7379(4) 0.050(2) Uani 1 1 d . . . . .
C26 C -0.7237(6) -0.1325(6) -0.7628(4) 0.062(2) Uani 1 1 d . . . . .
H26 H -0.7361 -0.1295 -0.7152 0.074 Uiso 1 1 calc R U . . .
C41 C -0.7425(6) -0.1930(7) -0.2952(5) 0.071(3) Uani 1 1 d . . . . .
H41 H -0.8016 -0.2371 -0.3020 0.085 Uiso 1 1 calc R U . . .
C33 C -0.6864(7) -0.6407(7) -0.9114(5) 0.068(3) Uani 1 1 d . . . . .
H33 H -0.6617 -0.6641 -0.9508 0.082 Uiso 1 1 calc R U . . .
C4 C -0.1132(6) -0.0368(6) -0.3094(4) 0.062(2) Uani 1 1 d . . . . .
H4 H -0.0657 0.0047 -0.3193 0.074 Uiso 1 1 calc R U . . .
C42 C -0.6941(6) -0.2176(6) -0.3479(5) 0.069(3) Uani 1 1 d . . . . .
H42 H -0.7227 -0.2773 -0.3909 0.083 Uiso 1 1 calc R U . . .
C44 C -0.7969(6) -0.0477(6) -0.9391(5) 0.055(2) Uani 1 1 d . . . . .
C27 C -0.7662(6) -0.0872(6) -0.8122(4) 0.058(2) Uani 1 1 d . . . . .
H27 H -0.8082 -0.0565 -0.7985 0.070 Uiso 1 1 calc R U . . .
C16 C -0.7296(6) -0.1702(8) -0.5184(5) 0.099(4) Uani 1 1 d . . . . .
H16A H -0.7966 -0.1972 -0.5572 0.149 Uiso 1 1 calc R U . . .
H16B H -0.6909 -0.1245 -0.5342 0.149 Uiso 1 1 calc R U . . .
H16C H -0.7277 -0.1383 -0.4645 0.149 Uiso 1 1 calc R U . . .
C43 C -0.7583(7) -0.0778(7) -0.1813(5) 0.072(3) Uani 1 1 d . . . . .
C24 C -0.4782(6) -0.0556(6) -0.5891(5) 0.083(3) Uani 1 1 d . . . . .
H24A H -0.4653 0.0087 -0.5535 0.124 Uiso 1 1 calc R U . . .
H24B H -0.4739 -0.0546 -0.6404 0.124 Uiso 1 1 calc R U . . .
H24C H -0.4304 -0.0801 -0.5634 0.124 Uiso 1 1 calc R U . . .
C29 C -0.6815(5) -0.1297(6) -0.8997(4) 0.056(2) Uani 1 1 d . . . . .
H29 H -0.6631 -0.1253 -0.9435 0.067 Uiso 1 1 calc R U . . .
C15 C -0.3325(6) -0.2968(7) -0.5218(5) 0.089(3) Uani 1 1 d . . . . .
H15A H -0.2705 -0.2793 -0.5283 0.134 Uiso 1 1 calc R U . . .
H15B H -0.3762 -0.3579 -0.5642 0.134 Uiso 1 1 calc R U . . .
H15C H -0.3222 -0.3017 -0.4689 0.134 Uiso 1 1 calc R U . . .
C23 C -0.6337(10) -0.4519(10) -0.5666(8) 0.167(6) Uani 1 1 d . . . . .
H23A H -0.5891 -0.4479 -0.5153 0.251 Uiso 1 1 calc R U . . .
H23B H -0.6835 -0.5151 -0.5939 0.251 Uiso 1 1 calc R U . . .
H23C H -0.6642 -0.4046 -0.5563 0.251 Uiso 1 1 calc R U . . .


_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
Zn2 O2 2.182(6) 2_444 ?
Zn2 O2 2.182(6) 1_666 ?
Zn2 O11 2.223(5) 2_454 ?
Zn2 O11 2.223(5) 1_656 ?
Zn2 O4 2.320(5) . ?
Zn2 O4 2.320(5) 2 ?
Zn1 O1 1.940(5) 1_666 ?
Zn1 O9 1.947(5) 1_655 ?
Zn1 O12 1.966(5) 1_656 ?
Zn1 O4 2.014(5) . ?
Zn1 O3 2.488(5) . ?
Zn1 C2 2.587(7) . ?
O5 C10 1.364(8) . ?
O5 C15 1.420(10) . ?
O3 C2 1.223(8) . ?
O7 C22 1.378(9) . ?
O7 C23 1.515(14) . ?
O6 C12 1.382(7) . ?
O6 C16 1.463(10) . ?
O4 C2 1.297(8) . ?
O8 C24 1.434(9) . ?
O8 C18 1.444(8) . ?
O1 C1 1.288(10) . ?
O1 Zn1 1.940(5) 1_444 ?
O11 C44 1.270(9) . ?
O11 Cd2 2.223(5) 1_454 ?
O11 Zn2 2.223(5) 1_454 ?
O12 C44 1.251(9) . ?
O12 Zn1 1.966(5) 1_454 ?
O2 C1 1.251(10) . ?
O2 Cd2 2.182(6) 1_444 ?
O2 Zn2 2.182(6) 1_444 ?
O9 C43 1.292(9) . ?
O9 Zn1 1.947(5) 1_455 ?
C11 C12 1.366(9) . ?
C11 C10 1.407(9) . ?
C11 C17 1.538(8) . ?
O10 C43 1.241(10) . ?
C20 C21 1.373(9) . ?
C20 C19 1.400(9) . ?
C20 H20 0.9300 . ?
C18 C19 1.368(8) . ?
C18 C17 1.385(9) . ?
C9 C10 1.367(8) . ?
C9 C14 1.374(10) . ?
C9 C6 1.539(9) . ?
C25 C30 1.351(10) . ?
C25 C26 1.411(10) . ?
C25 C19 1.456(10) . ?
C2 C3 1.495(9) . ?
C28 C27 1.367(9) . ?
C28 C29 1.367(9) . ?
C28 C44 1.494(10) . ?
C31 C32 1.351(10) . ?
C31 C36 1.395(10) . ?
C31 C21 1.485(9) . ?
C17 C22 1.358(9) . ?
C13 C12 1.382(8) . ?
C13 C14 1.423(9) . ?
C13 C37 1.452(9) . ?
C3 C8 1.346(10) . ?
C3 C4 1.388(9) . ?
C22 C21 1.413(9) . ?
C7 C8 1.363(8) . ?
C7 C6 1.399(9) . ?
C7 H7 0.9300 . ?
C5 C4 1.364(9) . ?
C5 C6 1.415(10) . ?
C5 H5 0.9300 . ?
C38 C39 1.393(10) . ?
C38 C37 1.400(10) . ?
C38 H38 0.9300 . ?
C34 C35 1.333(10) . ?
C34 C33 1.369(10) . ?
C34 C1 1.546(10) . ?
C8 H8 0.9300 . ?
C39 C40 1.383(10) . ?
C39 H39 0.9300 . ?
C36 C35 1.399(11) . ?
C36 H36 0.9300 . ?
C14 H14 0.9300 . ?
C35 H35 0.9300 . ?
C32 C33 1.451(10) . ?
C32 H32 0.9300 . ?
C40 C41 1.383(10) . ?
C40 C43 1.468(11) . ?
C30 C29 1.452(10) . ?
C30 H30 0.9300 . ?
C37 C42 1.395(10) . ?
C26 C27 1.394(9) . ?
C26 H26 0.9300 . ?
C41 C42 1.392(10) . ?
C41 H41 0.9300 . ?
C33 H33 0.9300 . ?
C4 H4 0.9300 . ?
C42 H42 0.9300 . ?
C27 H27 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn2 O2 180.0(4) 2_444 1_666 ?
O2 Zn2 O11 88.4(2) 2_444 2_454 ?
O2 Zn2 O11 91.6(2) 1_666 2_454 ?
O2 Zn2 O11 91.6(2) 2_444 1_656 ?
O2 Zn2 O11 88.4(2) 1_666 1_656 ?
O11 Zn2 O11 180.0(3) 2_454 1_656 ?
O2 Zn2 O4 94.59(19) 2_444 . ?
O2 Zn2 O4 85.41(19) 1_666 . ?
O11 Zn2 O4 91.46(18) 2_454 . ?
O11 Zn2 O4 88.54(18) 1_656 . ?
O2 Zn2 O4 85.41(19) 2_444 2 ?
O2 Zn2 O4 94.59(19) 1_666 2 ?
O11 Zn2 O4 88.54(18) 2_454 2 ?
O11 Zn2 O4 91.46(18) 1_656 2 ?
O4 Zn2 O4 180.0 . 2 ?
O1 Zn1 O9 108.1(3) 1_666 1_655 ?
O1 Zn1 O12 101.8(2) 1_666 1_656 ?
O9 Zn1 O12 98.8(2) 1_655 1_656 ?
O1 Zn1 O4 109.8(2) 1_666 . ?
O9 Zn1 O4 127.7(2) 1_655 . ?
O12 Zn1 O4 107.2(2) 1_656 . ?
O1 Zn1 O3 93.6(2) 1_666 . ?
O9 Zn1 O3 85.98(19) 1_655 . ?
O12 Zn1 O3 161.5(2) 1_656 . ?
O4 Zn1 O3 57.15(19) . . ?
O1 Zn1 C2 105.1(2) 1_666 . ?
O9 Zn1 C2 105.8(2) 1_655 . ?
O12 Zn1 C2 135.3(3) 1_656 . ?
O4 Zn1 C2 29.5(2) . . ?
O3 Zn1 C2 27.79(18) . . ?
C10 O5 C15 114.6(6) . . ?
C2 O3 Zn1 80.6(4) . . ?
C22 O7 C23 115.5(8) . . ?
C12 O6 C16 116.9(6) . . ?
C2 O4 Zn1 100.6(5) . . ?
C2 O4 Zn2 134.3(5) . . ?
Zn1 O4 Zn2 105.83(18) . . ?
C24 O8 C18 111.5(6) . . ?
C1 O1 Zn1 118.9(5) . 1_444 ?
C44 O11 Cd2 139.1(6) . 1_454 ?
C44 O11 Zn2 139.1(6) . 1_454 ?
Cd2 O11 Zn2 0.0 1_454 1_454 ?
C44 O12 Zn1 127.0(5) . 1_454 ?
C1 O2 Cd2 144.1(6) . 1_444 ?
C1 O2 Zn2 144.1(6) . 1_444 ?
Cd2 O2 Zn2 0.0 1_444 1_444 ?
C43 O9 Zn1 107.9(6) . 1_455 ?
C12 C11 C10 122.1(6) . . ?
C12 C11 C17 120.2(6) . . ?
C10 C11 C17 117.6(7) . . ?
C21 C20 C19 122.9(7) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C19 C18 C17 124.4(7) . . ?
C19 C18 O8 118.6(6) . . ?
C17 C18 O8 116.9(6) . . ?
C10 C9 C14 120.1(6) . . ?
C10 C9 C6 123.4(7) . . ?
C14 C9 C6 116.2(6) . . ?
O5 C10 C9 123.1(6) . . ?
O5 C10 C11 119.1(6) . . ?
C9 C10 C11 117.7(7) . . ?
C30 C25 C26 117.4(8) . . ?
C30 C25 C19 121.6(8) . . ?
C26 C25 C19 120.8(7) . . ?
O3 C2 O4 121.0(6) . . ?
O3 C2 C3 121.9(7) . . ?
O4 C2 C3 117.0(7) . . ?
O3 C2 Zn1 71.6(4) . . ?
O4 C2 Zn1 49.9(3) . . ?
C3 C2 Zn1 163.9(6) . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 C44 121.4(8) . . ?
C29 C28 C44 118.2(7) . . ?
C32 C31 C36 120.0(7) . . ?
C32 C31 C21 120.5(8) . . ?
C36 C31 C21 119.4(7) . . ?
C22 C17 C18 118.7(6) . . ?
C22 C17 C11 123.5(7) . . ?
C18 C17 C11 117.8(6) . . ?
C12 C13 C14 115.4(6) . . ?
C12 C13 C37 125.9(6) . . ?
C14 C13 C37 118.5(6) . . ?
C8 C3 C4 119.7(7) . . ?
C8 C3 C2 121.1(7) . . ?
C4 C3 C2 119.2(8) . . ?
C17 C22 O7 120.9(7) . . ?
C17 C22 C21 120.0(7) . . ?
O7 C22 C21 119.1(7) . . ?
C11 C12 O6 118.1(6) . . ?
C11 C12 C13 121.5(6) . . ?
O6 C12 C13 120.4(6) . . ?
C20 C21 C22 118.6(7) . . ?
C20 C21 C31 118.4(6) . . ?
C22 C21 C31 122.6(7) . . ?
C8 C7 C6 118.7(8) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C4 C5 C6 115.7(7) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 H5 122.1 . . ?
C39 C38 C37 120.4(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 C1 119.2(9) . . ?
C33 C34 C1 120.8(8) . . ?
C3 C8 C7 121.2(8) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C6 C5 121.6(7) . . ?
C7 C6 C9 116.9(7) . . ?
C5 C6 C9 121.3(7) . . ?
C40 C39 C38 120.6(8) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C31 C36 C35 118.4(8) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
O2 C1 O1 129.0(8) . . ?
O2 C1 C34 117.5(8) . . ?
O1 C1 C34 113.5(9) . . ?
C9 C14 C13 123.1(6) . . ?
C9 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C34 C35 C36 122.7(9) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C41 C40 C39 119.6(8) . . ?
C41 C40 C43 118.5(8) . . ?
C39 C40 C43 121.9(8) . . ?
C25 C30 C29 121.3(8) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C42 C37 C38 118.2(7) . . ?
C42 C37 C13 122.3(7) . . ?
C38 C37 C13 119.6(7) . . ?
C18 C19 C20 115.2(7) . . ?
C18 C19 C25 125.8(7) . . ?
C20 C19 C25 118.1(6) . . ?
C27 C26 C25 121.7(7) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C40 C41 C42 120.1(8) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C34 C33 C32 118.8(8) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C5 C4 C3 122.9(8) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C41 C42 C37 121.1(8) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
O12 C44 O11 126.8(8) . . ?
O12 C44 C28 118.1(8) . . ?
O11 C44 C28 115.0(8) . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O10 C43 O9 122.3(9) . . ?
O10 C43 C40 122.4(8) . . ?
O9 C43 C40 115.3(9) . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 O8 C18 C19 -84.6(8) . . . . ?
C24 O8 C18 C17 93.4(8) . . . . ?
C15 O5 C10 C9 66.8(9) . . . . ?
C15 O5 C10 C11 -115.4(7) . . . . ?
C14 C9 C10 O5 176.9(7) . . . . ?
C6 C9 C10 O5 3.8(12) . . . . ?
C14 C9 C10 C11 -0.9(11) . . . . ?
C6 C9 C10 C11 -174.0(7) . . . . ?
C12 C11 C10 O5 -179.2(7) . . . . ?
C17 C11 C10 O5 2.5(10) . . . . ?
C12 C11 C10 C9 -1.3(12) . . . . ?
C17 C11 C10 C9 -179.7(7) . . . . ?
Zn1 O3 C2 O4 7.2(7) . . . . ?
Zn1 O3 C2 C3 -170.3(7) . . . . ?
Zn1 O4 C2 O3 -8.9(8) . . . . ?
Zn2 O4 C2 O3 115.8(8) . . . . ?
Zn1 O4 C2 C3 168.6(5) . . . . ?
Zn2 O4 C2 C3 -66.6(9) . . . . ?
Zn2 O4 C2 Zn1 124.8(7) . . . . ?
C19 C18 C17 C22 -3.6(12) . . . . ?
O8 C18 C17 C22 178.5(7) . . . . ?
C19 C18 C17 C11 175.6(7) . . . . ?
O8 C18 C17 C11 -2.2(10) . . . . ?
C12 C11 C17 C22 -100.3(10) . . . . ?
C10 C11 C17 C22 78.1(10) . . . . ?
C12 C11 C17 C18 80.5(9) . . . . ?
C10 C11 C17 C18 -101.1(9) . . . . ?
O3 C2 C3 C8 174.8(8) . . . . ?
O4 C2 C3 C8 -2.7(11) . . . . ?
Zn1 C2 C3 C8 30(2) . . . . ?
O3 C2 C3 C4 -7.5(12) . . . . ?
O4 C2 C3 C4 175.0(7) . . . . ?
Zn1 C2 C3 C4 -152.1(16) . . . . ?
C18 C17 C22 O7 178.0(7) . . . . ?
C11 C17 C22 O7 -1.2(13) . . . . ?
C18 C17 C22 C21 0.4(13) . . . . ?
C11 C17 C22 C21 -178.7(7) . . . . ?
C23 O7 C22 C17 64.3(11) . . . . ?
C23 O7 C22 C21 -118.2(9) . . . . ?
C10 C11 C12 O6 -177.1(7) . . . . ?
C17 C11 C12 O6 1.2(11) . . . . ?
C10 C11 C12 C13 3.1(12) . . . . ?
C17 C11 C12 C13 -178.7(7) . . . . ?
C16 O6 C12 C11 -108.9(8) . . . . ?
C16 O6 C12 C13 71.0(9) . . . . ?
C14 C13 C12 C11 -2.3(11) . . . . ?
C37 C13 C12 C11 174.5(8) . . . . ?
C14 C13 C12 O6 177.8(7) . . . . ?
C37 C13 C12 O6 -5.3(12) . . . . ?
C19 C20 C21 C22 -1.6(12) . . . . ?
C19 C20 C21 C31 171.0(7) . . . . ?
C17 C22 C21 C20 2.0(12) . . . . ?
O7 C22 C21 C20 -175.6(7) . . . . ?
C17 C22 C21 C31 -170.4(8) . . . . ?
O7 C22 C21 C31 12.1(12) . . . . ?
C32 C31 C21 C20 60.4(10) . . . . ?
C36 C31 C21 C20 -115.6(9) . . . . ?
C32 C31 C21 C22 -127.3(9) . . . . ?
C36 C31 C21 C22 56.8(11) . . . . ?
C4 C3 C8 C7 -1.6(12) . . . . ?
C2 C3 C8 C7 176.1(7) . . . . ?
C6 C7 C8 C3 -1.1(11) . . . . ?
C8 C7 C6 C5 2.4(11) . . . . ?
C8 C7 C6 C9 -172.1(7) . . . . ?
C4 C5 C6 C7 -0.7(11) . . . . ?
C4 C5 C6 C9 173.5(7) . . . . ?
C10 C9 C6 C7 -135.0(8) . . . . ?
C14 C9 C6 C7 51.7(10) . . . . ?
C10 C9 C6 C5 50.5(11) . . . . ?
C14 C9 C6 C5 -122.8(8) . . . . ?
C37 C38 C39 C40 2.4(12) . . . . ?
C32 C31 C36 C35 -2.6(12) . . . . ?
C21 C31 C36 C35 173.5(7) . . . . ?
Cd2 O2 C1 O1 6.4(16) 1_444 . . . ?
Zn2 O2 C1 O1 6.4(16) 1_444 . . . ?
Cd2 O2 C1 C34 -171.9(5) 1_444 . . . ?
Zn2 O2 C1 C34 -171.9(5) 1_444 . . . ?
Zn1 O1 C1 O2 -6.6(11) 1_444 . . . ?
Zn1 O1 C1 C34 171.8(4) 1_444 . . . ?
C35 C34 C1 O2 10.8(12) . . . . ?
C33 C34 C1 O2 -169.3(8) . . . . ?
C35 C34 C1 O1 -167.8(7) . . . . ?
C33 C34 C1 O1 12.2(11) . . . . ?
C10 C9 C14 C13 1.6(13) . . . . ?
C6 C9 C14 C13 175.1(7) . . . . ?
C12 C13 C14 C9 0.1(12) . . . . ?
C37 C13 C14 C9 -177.0(8) . . . . ?
C33 C34 C35 C36 -0.9(14) . . . . ?
C1 C34 C35 C36 179.1(8) . . . . ?
C31 C36 C35 C34 3.9(14) . . . . ?
C36 C31 C32 C33 -1.6(12) . . . . ?
C21 C31 C32 C33 -177.5(7) . . . . ?
C38 C39 C40 C41 0.0(12) . . . . ?
C38 C39 C40 C43 -179.0(7) . . . . ?
C26 C25 C30 C29 0.0(11) . . . . ?
C19 C25 C30 C29 174.2(7) . . . . ?
C39 C38 C37 C42 -2.4(12) . . . . ?
C39 C38 C37 C13 179.6(7) . . . . ?
C12 C13 C37 C42 47.5(12) . . . . ?
C14 C13 C37 C42 -135.7(8) . . . . ?
C12 C13 C37 C38 -134.5(8) . . . . ?
C14 C13 C37 C38 42.2(11) . . . . ?
C17 C18 C19 C20 3.8(12) . . . . ?
O8 C18 C19 C20 -178.3(6) . . . . ?
C17 C18 C19 C25 172.7(8) . . . . ?
O8 C18 C19 C25 -9.4(12) . . . . ?
C21 C20 C19 C18 -1.1(12) . . . . ?
C21 C20 C19 C25 -170.9(7) . . . . ?
C30 C25 C19 C18 141.0(8) . . . . ?
C26 C25 C19 C18 -44.9(11) . . . . ?
C30 C25 C19 C20 -50.4(11) . . . . ?
C26 C25 C19 C20 123.6(8) . . . . ?
C30 C25 C26 C27 3.5(11) . . . . ?
C19 C25 C26 C27 -170.8(7) . . . . ?
C39 C40 C41 C42 -2.4(13) . . . . ?
C43 C40 C41 C42 176.7(8) . . . . ?
C35 C34 C33 C32 -3.4(12) . . . . ?
C1 C34 C33 C32 176.6(7) . . . . ?
C31 C32 C33 C34 4.6(12) . . . . ?
C6 C5 C4 C3 -2.1(12) . . . . ?
C8 C3 C4 C5 3.4(12) . . . . ?
C2 C3 C4 C5 -174.3(7) . . . . ?
C40 C41 C42 C37 2.4(13) . . . . ?
C38 C37 C42 C41 0.0(13) . . . . ?
C13 C37 C42 C41 178.0(8) . . . . ?
Zn1 O12 C44 O11 2.3(12) 1_454 . . . ?
Zn1 O12 C44 C28 178.6(4) 1_454 . . . ?
Cd2 O11 C44 O12 -3.7(14) 1_454 . . . ?
Zn2 O11 C44 O12 -3.7(14) 1_454 . . . ?
Cd2 O11 C44 C28 179.9(5) 1_454 . . . ?
Zn2 O11 C44 C28 179.9(5) 1_454 . . . ?
C27 C28 C44 O12 159.6(7) . . . . ?
C29 C28 C44 O12 -23.3(11) . . . . ?
C27 C28 C44 O11 -23.7(10) . . . . ?
C29 C28 C44 O11 153.4(7) . . . . ?
C29 C28 C27 C26 -2.5(11) . . . . ?
C44 C28 C27 C26 174.6(7) . . . . ?
C25 C26 C27 C28 -2.4(12) . . . . ?
Zn1 O9 C43 O10 -2.6(11) 1_455 . . . ?
Zn1 O9 C43 C40 179.1(6) 1_455 . . . ?
C41 C40 C43 O10 7.9(14) . . . . ?
C39 C40 C43 O10 -173.0(8) . . . . ?
C41 C40 C43 O9 -173.8(8) . . . . ?
C39 C40 C43 O9 5.3(12) . . . . ?
C27 C28 C29 C30 5.8(11) . . . . ?
C44 C28 C29 C30 -171.3(7) . . . . ?
C25 C30 C29 C28 -4.6(11) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.100

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_Ca@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048244'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H60 Ca0.75 Cd2.25 O24, Ca O5'
_chemical_formula_sum            'C88 H60 Ca1.75 Cd2.25  O29'
_chemical_formula_weight         1904.32



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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.631(5)
_cell_length_b                   18.456(6)
_cell_length_c                   27.517(10)
_cell_angle_alpha                80.164(7)
_cell_angle_beta                 89.994(7)
_cell_angle_gamma                76.264(6)
_cell_volume                     7591(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_F_000             1942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46096
_diffrn_reflns_av_unetI/netI     0.3192
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.154
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             33043
_reflns_number_gt                9158
_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.
 
 _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    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         33043
_refine_ls_number_parameters     1107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.1040
_refine_ls_wR_factor_ref         0.2816
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_restrained_S_all      0.780
_refine_ls_shift/su_max          3.814
_refine_ls_shift/su_mean         0.006

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
Cd1 Cd 0.58984(5) 0.33511(4) 0.58634(3) 0.0485(3) Uani 0.775(5) 1 d . . P . .
Ca1 Ca 0.58984(5) 0.33511(4) 0.58634(3) 0.0485(3) Uani 0.225(5) 1 d . . P . .
Cd2 Cd 0.04931(5) 0.82457(4) 0.08797(3) 0.0468(3) Uani 0.761(5) 1 d . . P . .
Ca2 Ca 0.04931(5) 0.82457(4) 0.08797(3) 0.0468(3) Uani 0.239(5) 1 d . . P . .
Cd3 Cd 0.5000 -0.5000 0.5000 0.0385(4) Uani 0.723(6) 2 d S . P . .
Ca3 Ca 0.5000 -0.5000 0.5000 0.0385(4) Uani 0.277(6) 2 d S . P . .
Cd4 Cd 0.0000 0.0000 0.0000 0.0385(4) Uani 0.702(6) 2 d S . P . .
Ca4 Ca 0.0000 0.0000 0.0000 0.0385(4) Uani 0.298(6) 2 d S . P . .
Ca5 Ca 0.54985(10) -0.22505(8) 0.20846(6) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.7034(6) 0.2053(6) 0.6222(4) 0.059(3) Uani 1 1 d . . . . .
C2 C 0.7585(7) 0.1279(6) 0.6475(4) 0.074(3) Uani 1 1 d . . . . .
C3 C 0.7456(6) 0.0950(5) 0.6959(4) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.7029 0.1201 0.7147 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7990(7) 0.0231(6) 0.7150(4) 0.088(4) Uani 1 1 d . . . . .
H4 H 0.7907 0.0006 0.7470 0.106 Uiso 1 1 calc R U . . .
C5 C 0.8654(7) -0.0167(6) 0.6873(4) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.8789(7) 0.0207(5) 0.6407(5) 0.087(4) Uani 1 1 d . . . . .
H6 H 0.9237 -0.0036 0.6227 0.104 Uiso 1 1 calc R U . . .
C7 C 0.8279(6) 0.0945(6) 0.6188(4) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.8394 0.1188 0.5880 0.081 Uiso 1 1 calc R U . . .
C8 C 0.9150(6) -0.0906(6) 0.7082(4) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.9407(7) -0.1071(6) 0.7586(4) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.9282 -0.0669 0.7759 0.096 Uiso 1 1 calc R U . . .
C10 C 0.9829(6) -0.1773(5) 0.7850(4) 0.068(3) Uani 1 1 d . . . . .
C11 C 1.0002(7) -0.2404(6) 0.7569(5) 0.091(4) Uani 1 1 d . . . . .
C12 C 0.9751(6) -0.2258(6) 0.7059(4) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.9308(7) -0.1528(7) 0.6832(4) 0.080(4) Uani 1 1 d . . . . .
C16 C 1.0041(6) -0.1856(6) 0.8350(4) 0.070(3) Uani 1 1 d . . . . .
C17 C 1.0432(6) -0.1319(6) 0.8531(4) 0.065(3) Uani 1 1 d . . . . .
H17 H 1.0623 -0.0956 0.8310 0.078 Uiso 1 1 calc R U . . .
C18 C 1.0527(6) -0.1339(6) 0.9038(4) 0.062(3) Uani 1 1 d . . . . .
H18 H 1.0789 -0.0992 0.9150 0.074 Uiso 1 1 calc R U . . .
C19 C 1.0248(6) -0.1845(5) 0.9365(4) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.9863(7) -0.2405(6) 0.9212(4) 0.081(3) Uani 1 1 d . . . . .
H20 H 0.9682 -0.2764 0.9442 0.097 Uiso 1 1 calc R U . . .
C21 C 0.9768(7) -0.2397(6) 0.8711(4) 0.077(4) Uani 1 1 d . . . . .
H21 H 0.9518 -0.2756 0.8606 0.092 Uiso 1 1 calc R U . . .
C22 C 1.0272(6) -0.1816(7) 0.9894(4) 0.066(3) Uani 1 1 d . . . . .
C23 C 0.9909(7) -0.2934(6) 0.6816(4) 0.075(4) Uani 1 1 d . . . . .
C24 C 1.0747(6) -0.3272(6) 0.6688(4) 0.076(3) Uani 1 1 d . . . . .
C25 C 1.0906(6) -0.3902(5) 0.6459(3) 0.061(3) Uani 1 1 d . . . . .
C26 C 1.0175(7) -0.4177(7) 0.6305(5) 0.105(5) Uani 1 1 d . . . . .
H26 H 1.0268 -0.4596 0.6148 0.126 Uiso 1 1 calc R U . . .
C27 C 0.9303(6) -0.3783(7) 0.6402(5) 0.090(4) Uani 1 1 d . . . . .
C28 C 0.9193(7) -0.3185(6) 0.6667(4) 0.081(4) Uani 1 1 d . . . . .
C29 C 0.8068(7) -0.3223(6) 0.7232(4) 0.098(4) Uani 1 1 d . . . . .
H29A H 0.7478 -0.2966 0.7292 0.147 Uiso 1 1 calc R U . . .
H29B H 0.8454 -0.3231 0.7506 0.147 Uiso 1 1 calc R U . . .
H29C H 0.8081 -0.3733 0.7194 0.147 Uiso 1 1 calc R U . . .
C30 C 1.1976(8) -0.2687(7) 0.6401(5) 0.124(5) Uani 1 1 d . . . . .
H30A H 1.2556 -0.2702 0.6524 0.186 Uiso 1 1 calc R U . . .
H30B H 1.1686 -0.2176 0.6258 0.186 Uiso 1 1 calc R U . . .
H30C H 1.2020 -0.3003 0.6154 0.186 Uiso 1 1 calc R U . . .
C31 C 1.1292(7) -0.3257(7) 0.7999(5) 0.133(6) Uani 1 1 d . . . . .
H31A H 1.1446 -0.3738 0.8217 0.200 Uiso 1 1 calc R U . . .
H31B H 1.1328 -0.2862 0.8178 0.200 Uiso 1 1 calc R U . . .
H31C H 1.1692 -0.3257 0.7734 0.200 Uiso 1 1 calc R U . . .
C33 C 1.1814(6) -0.4333(6) 0.6342(4) 0.074(3) Uani 1 1 d . . . . .
C34 C 1.2403(7) -0.4631(7) 0.6752(4) 0.101(5) Uani 1 1 d . . . . .
H34 H 1.2267 -0.4522 0.7064 0.122 Uiso 1 1 calc R U . . .
C35 C 1.3219(7) -0.5108(6) 0.6659(4) 0.075(3) Uani 1 1 d . . . . .
H35 H 1.3628 -0.5326 0.6919 0.089 Uiso 1 1 calc R U . . .
C36 C 1.3417(7) -0.5255(6) 0.6200(4) 0.065(3) Uani 1 1 d . . . . .
C37 C 1.2856(6) -0.4921(6) 0.5813(4) 0.075(3) Uani 1 1 d . . . . .
H37 H 1.3019 -0.4991 0.5496 0.091 Uiso 1 1 calc R U . . .
C38 C 1.2046(6) -0.4479(6) 0.5883(4) 0.081(4) Uani 1 1 d . . . . .
H38 H 1.1648 -0.4276 0.5615 0.097 Uiso 1 1 calc R U . . .
C39 C 1.4281(6) -0.5728(6) 0.6114(4) 0.064(3) Uani 1 1 d . . . . .
C40 C 0.8569(6) -0.4133(8) 0.6269(4) 0.089(4) Uani 1 1 d . . . . .
C41 C 0.8647(7) -0.4940(7) 0.6413(5) 0.100(5) Uani 1 1 d . . . . .
H41 H 0.9130 -0.5253 0.6602 0.120 Uiso 1 1 calc R U . . .
C42 C 0.7961(6) -0.5225(6) 0.6256(4) 0.072(3) Uani 1 1 d . . . . .
H42 H 0.7995 -0.5741 0.6342 0.087 Uiso 1 1 calc R U . . .
C43 C 0.7255(6) -0.4779(6) 0.5984(4) 0.074(3) Uani 1 1 d . . . . .
C44 C 0.7162(7) -0.3994(7) 0.5837(4) 0.085(4) Uani 1 1 d . . . . .
H44 H 0.6680 -0.3696 0.5640 0.102 Uiso 1 1 calc R U . . .
C45 C 0.7829(6) -0.3670(6) 0.5999(4) 0.083(4) Uani 1 1 d . . . . .
H45 H 0.7768 -0.3149 0.5925 0.100 Uiso 1 1 calc R U . . .
C46 C 0.6566(7) -0.5209(9) 0.5816(5) 0.084(4) Uani 1 1 d . . . . .
C48 C 0.5512(8) 0.3274(6) 0.4894(4) 0.076(4) Uani 1 1 d . . . . .
C49 C 0.5322(6) 0.3177(6) 0.4411(4) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.4953(7) 0.2590(6) 0.4305(4) 0.077(3) Uani 1 1 d . . . . .
H50 H 0.4869 0.2205 0.4553 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4719(6) 0.2613(5) 0.3812(4) 0.064(3) Uani 1 1 d . . . . .
H51 H 0.4470 0.2227 0.3747 0.077 Uiso 1 1 calc R U . . .
C52 C 0.4815(6) 0.3144(6) 0.3410(4) 0.062(3) Uani 1 1 d . . . . .
C53 C 0.5208(7) 0.3712(6) 0.3542(4) 0.073(3) Uani 1 1 d . . . . .
H53 H 0.5296 0.4089 0.3291 0.088 Uiso 1 1 calc R U . . .
C54 C 0.5462(6) 0.3739(6) 0.4011(4) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.5725 0.4120 0.4071 0.076 Uiso 1 1 calc R U . . .
C55 C 0.4483(7) 0.3205(7) 0.2909(4) 0.078(3) Uani 1 1 d . . . . .
C56 C 0.4678(7) 0.2538(6) 0.2669(4) 0.074(3) Uani 1 1 d . . . . .
C57 C 0.4347(7) 0.2625(6) 0.2203(4) 0.078(3) Uani 1 1 d . . . . .
C58 C 0.3838(8) 0.3312(6) 0.1929(4) 0.077(3) Uani 1 1 d . . . . .
C59 C 0.3614(7) 0.3941(6) 0.2183(4) 0.074(3) Uani 1 1 d . . . . .
C60 C 0.3987(7) 0.3854(6) 0.2655(4) 0.084(4) Uani 1 1 d . . . . .
H60 H 0.3883 0.4278 0.2807 0.100 Uiso 1 1 calc R U . . .
C61 C 0.2522(7) 0.3461(7) 0.1408(5) 0.126(6) Uani 1 1 d . . . . .
H61A H 0.2352 0.3603 0.1063 0.189 Uiso 1 1 calc R U . . .
H61B H 0.2245 0.3862 0.1578 0.189 Uiso 1 1 calc R U . . .
H61C H 0.2340 0.3009 0.1542 0.189 Uiso 1 1 calc R U . . .
C62 C 0.6034(7) 0.1786(7) 0.3028(4) 0.102(4) Uani 1 1 d . . . . .
H62A H 0.6251 0.1349 0.3279 0.153 Uiso 1 1 calc R U . . .
H62B H 0.6104 0.2231 0.3144 0.153 Uiso 1 1 calc R U . . .
H62C H 0.6360 0.1730 0.2735 0.153 Uiso 1 1 calc R U . . .
C63 C 0.3079(8) 0.4703(6) 0.1939(4) 0.082(4) Uani 1 1 d . . . . .
C64 C 0.3239(8) 0.4985(7) 0.1453(5) 0.108(5) Uani 1 1 d . . . . .
H64 H 0.3665 0.4696 0.1283 0.130 Uiso 1 1 calc R U . . .
C65 C 0.2751(8) 0.5715(7) 0.1218(5) 0.111(5) Uani 1 1 d . . . . .
H65 H 0.2865 0.5921 0.0899 0.134 Uiso 1 1 calc R U . . .
C66 C 0.2058(7) 0.6130(6) 0.1500(4) 0.069(3) Uani 1 1 d . . . . .
C67 C 0.1902(8) 0.5807(7) 0.1970(5) 0.104(4) Uani 1 1 d . . . . .
H67 H 0.1458 0.6073 0.2142 0.125 Uiso 1 1 calc R U . . .
C68 C 0.2400(7) 0.5080(6) 0.2200(4) 0.083(4) Uani 1 1 d . . . . .
H68 H 0.2276 0.4863 0.2515 0.100 Uiso 1 1 calc R U . . .
C69 C 0.1483(9) 0.6872(7) 0.1270(4) 0.084(4) Uani 1 1 d . . . . .
C71 C 0.3853(6) 0.1544(6) 0.1923(4) 0.075(3) Uani 1 1 d . . . . .
C72 C 0.3964(7) 0.0885(6) 0.1732(4) 0.083(4) Uani 1 1 d . . . . .
C73 C 0.4824(7) 0.0571(6) 0.1579(4) 0.074(3) Uani 1 1 d . . . . .
H73 H 0.4926 0.0123 0.1453 0.089 Uiso 1 1 calc R U . . .
C74 C 0.5507(6) 0.0915(6) 0.1615(4) 0.068(3) Uani 1 1 d . . . . .
C75 C 0.5323(7) 0.1620(6) 0.1777(4) 0.068(3) Uani 1 1 d . . . . .
C76 C 0.4504(7) 0.1905(5) 0.1955(4) 0.062(3) Uani 1 1 d . . . . .
C77 C 0.5973(11) 0.2687(8) 0.1507(7) 0.174(8) Uani 1 1 d . . . . .
H77A H 0.6487 0.2868 0.1559 0.261 Uiso 1 1 calc R U . . .
H77B H 0.5456 0.3050 0.1576 0.261 Uiso 1 1 calc R U . . .
H77C H 0.5936 0.2617 0.1171 0.261 Uiso 1 1 calc R U . . .
C78 C 0.2871(9) 0.1439(8) 0.2585(5) 0.130(5) Uani 1 1 d . . . . .
H78A H 0.2253 0.1544 0.2647 0.195 Uiso 1 1 calc R U . . .
H78B H 0.3180 0.1593 0.2835 0.195 Uiso 1 1 calc R U . . .
H78C H 0.3091 0.0906 0.2590 0.195 Uiso 1 1 calc R U . . .
C79 C 0.6401(7) 0.0597(6) 0.1445(4) 0.074(3) Uani 1 1 d . . . . .
C80 C 0.6797(7) -0.0170(7) 0.1654(4) 0.099(4) Uani 1 1 d . . . . .
H80 H 0.6503 -0.0428 0.1892 0.119 Uiso 1 1 calc R U . . .
C81 C 0.7629(8) -0.0548(8) 0.1508(5) 0.146(7) Uani 1 1 d . . . . .
H81 H 0.7939 -0.1011 0.1685 0.176 Uiso 1 1 calc R U . . .
C82 C 0.7963(7) -0.0197(6) 0.1087(5) 0.072(3) Uani 1 1 d . . . . .
C83 C 0.7576(7) 0.0515(8) 0.0875(4) 0.099(4) Uani 1 1 d . . . . .
H83 H 0.7833 0.0754 0.0609 0.118 Uiso 1 1 calc R U . . .
C84 C 0.6771(7) 0.0913(6) 0.1053(5) 0.084(4) Uani 1 1 d . . . . .
H84 H 0.6501 0.1400 0.0893 0.101 Uiso 1 1 calc R U . . .
C85 C 0.8817(8) -0.0567(8) 0.0924(7) 0.115(6) Uani 1 1 d . . . . .
C92 C 0.3192(7) 0.0554(7) 0.1620(4) 0.074(3) Uani 1 1 d . . . . .
C93 C 0.2467(7) 0.0993(7) 0.1376(5) 0.112(5) Uani 1 1 d . . . . .
H93 H 0.2368 0.1517 0.1335 0.134 Uiso 1 1 calc R U . . .
C94 C 0.1849(7) 0.0666(6) 0.1181(5) 0.104(5) Uani 1 1 d . . . . .
H94 H 0.1340 0.0976 0.1014 0.125 Uiso 1 1 calc R U . . .
C95 C 0.1983(6) -0.0061(5) 0.1230(4) 0.065(3) Uani 1 1 d . . . . .
C96 C 0.2707(7) -0.0576(6) 0.1502(4) 0.078(3) Uani 1 1 d . . . . .
H96 H 0.2764 -0.1097 0.1555 0.093 Uiso 1 1 calc R U . . .
C97 C 0.3336(7) -0.0250(6) 0.1688(4) 0.084(4) Uani 1 1 d . . . . .
H97 H 0.3846 -0.0558 0.1855 0.100 Uiso 1 1 calc R U . . .
C98 C 0.1334(7) -0.0452(7) 0.1000(5) 0.079(4) Uani 1 1 d . . . . .
C100 C 0.9783(11) -0.1479(13) 0.5903(7) 0.248(12) Uani 1 1 d . . . . .
H10A H 1.0134 -0.1990 0.5940 0.372 Uiso 1 1 calc R U . . .
H10B H 1.0159 -0.1142 0.5926 0.372 Uiso 1 1 calc R U . . .
H10C H 0.9473 -0.1341 0.5587 0.372 Uiso 1 1 calc R U . . .
O1 O 0.6322(4) 0.2298(4) 0.6456(3) 0.076(2) Uani 1 1 d . . . . .
O2 O 0.7282(5) 0.2439(4) 0.5862(3) 0.087(2) Uani 1 1 d . . . . .
O3 O 1.0612(4) -0.1297(4) 1.0042(3) 0.077(2) Uani 1 1 d . . . . .
O4 O 0.9991(4) -0.2276(4) 1.0218(3) 0.072(2) Uani 1 1 d . . . . .
O5 O 1.4746(4) -0.6252(4) 0.6478(3) 0.087(2) Uani 1 1 d . . . . .
O6 O 1.4568(4) -0.5727(4) 0.5666(3) 0.084(2) Uani 1 1 d . . . . .
O7 O 0.6573(5) -0.5818(5) 0.6019(4) 0.100(3) Uani 1 1 d . . . . .
O8 O 0.6095(4) -0.4760(4) 0.5398(3) 0.085(2) Uani 1 1 d . . . . .
O9 O 1.0387(5) -0.3125(4) 0.7796(3) 0.086(2) Uani 1 1 d . . . . .
O10 O 0.9094(5) -0.1419(4) 0.6328(3) 0.084(2) Uani 1 1 d . . . . .
O11 O 0.8360(4) -0.2826(4) 0.6784(3) 0.077(2) Uani 1 1 d . . . . .
O12 O 1.1445(4) -0.2975(4) 0.6824(3) 0.081(2) Uani 1 1 d . . . . .
O13 O 0.5399(5) 0.2761(4) 0.5263(3) 0.086(2) Uani 1 1 d . . . . .
O14 O 0.5850(4) 0.3801(4) 0.4994(3) 0.084(3) Uani 1 1 d . . . . .
O15 O 0.0799(5) 0.7198(5) 0.1477(3) 0.101(3) Uani 1 1 d . . . . .
O16 O 0.1772(5) 0.7221(4) 0.0875(3) 0.090(2) Uani 1 1 d . . . . .
O17 O 0.0883(5) -0.0033(4) 0.0643(3) 0.118(4) Uani 1 1 d . . . . .
O18 O 0.1330(5) -0.1128(5) 0.1189(3) 0.096(3) Uani 1 1 d . . . . .
O19 O 0.9005(5) -0.0309(5) 0.0477(4) 0.123(4) Uani 1 1 d . . . . .
O20 O 0.9227(5) -0.1212(5) 0.1156(4) 0.110(3) Uani 1 1 d . . . . .
O21 O 0.5137(5) 0.1855(4) 0.2919(3) 0.085(2) Uani 1 1 d . . . . .
O22 O 0.3510(5) 0.3317(4) 0.1472(3) 0.093(3) Uani 1 1 d . . . . .
O23 O 0.6035(5) 0.1949(4) 0.1844(3) 0.086(2) Uani 1 1 d . . . . .
O24 O 0.3003(5) 0.1858(4) 0.2101(3) 0.088(2) Uani 1 1 d . . . . .
O26 O 0.4038(7) -0.2442(7) 0.2317(4) 0.227(7) Uani 1 1 d . . . . .
O27 O 0.4920(11) -0.1594(7) 0.1317(4) 0.260(8) Uani 1 1 d . . . . .
O29 O 0.6076(9) -0.2889(8) 0.2856(5) 0.244(7) Uani 1 1 d . . . . .
O30 O 0.6930(11) -0.2272(7) 0.1994(8) 0.304(10) Uani 1 1 d . . . . .
O31 O 0.5204(7) -0.1204(5) 0.2612(6) 0.243(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.154(9) 1_565 ?
Cd1 O1 2.277(7) . ?
Cd1 O6 2.350(6) 1_465 ?
Cd1 O13 2.355(7) . ?
Cd1 O14 2.390(8) . ?
Cd1 O2 2.405(7) . ?
Cd1 O5 2.538(6) 1_465 ?
Cd1 C1 2.653(11) . ?
Cd1 Ca3 3.5184(11) 1_565 ?
Cd2 O20 2.194(7) 1_465 ?
Cd2 O18 2.198(8) 1_565 ?
Cd2 O15 2.269(9) . ?
Cd2 O3 2.339(8) 1_464 ?
Cd2 O16 2.406(7) . ?
Cd2 O4 2.413(6) 1_464 ?
Cd2 C69 2.680(11) . ?
Cd2 C22 2.758(11) 1_464 ?
Cd2 Ca4 3.6158(12) 1_565 ?
Cd3 O8 2.202(7) . ?
Cd3 O8 2.202(7) 2_646 ?
Cd3 O6 2.281(9) 2_746 ?
Cd3 O6 2.281(9) 1_455 ?
Cd3 O14 2.297(7) 2_656 ?
Cd3 O14 2.297(7) 1_545 ?
Cd3 Ca1 3.5184(11) 2_656 ?
Cd3 Ca1 3.5184(11) 1_545 ?
Cd4 O19 2.153(8) 2_655 ?
Cd4 O19 2.153(8) 1_455 ?
Cd4 O17 2.227(7) . ?
Cd4 O17 2.227(7) 2 ?
Cd4 O3 2.341(6) 1_454 ?
Cd4 O3 2.341(6) 2_656 ?
Cd4 Ca2 3.6158(12) 2_565 ?
Cd4 Ca2 3.6158(12) 1_545 ?
Ca5 O30 2.243(17) . ?
Ca5 O27 2.314(14) . ?
Ca5 O29 2.314(13) . ?
Ca5 O26 2.460(14) . ?
Ca5 O31 2.565(14) . ?
C1 O2 1.235(11) . ?
C1 O1 1.312(10) . ?
C1 C2 1.530(14) . ?
C2 C3 1.400(13) . ?
C2 C7 1.425(12) . ?
C3 C4 1.403(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(14) . ?
C5 C8 1.422(12) . ?
C6 C7 1.434(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.406(13) . ?
C8 C13 1.411(13) . ?
C9 C10 1.384(12) . ?
C9 H9 0.9300 . ?
C10 C16 1.391(13) . ?
C10 C11 1.477(14) . ?
C11 O9 1.363(11) . ?
C11 C12 1.420(14) . ?
C12 C13 1.398(13) . ?
C12 C23 1.484(12) . ?
C13 O10 1.396(10) . ?
C16 C21 1.423(14) . ?
C16 C17 1.436(13) . ?
C17 C18 1.395(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.334(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.433(13) . ?
C19 C22 1.468(13) . ?
C20 C21 1.383(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O4 1.275(12) . ?
C22 O3 1.318(12) . ?
C22 Ca2 2.758(11) 1_646 ?
C22 Cd2 2.758(11) 1_646 ?
C23 C24 1.384(13) . ?
C23 C28 1.396(13) . ?
C24 C25 1.387(12) . ?
C24 O12 1.410(10) . ?
C25 C26 1.448(13) . ?
C25 C33 1.518(12) . ?
C26 C27 1.434(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(13) . ?
C27 C40 1.517(14) . ?
C28 O11 1.379(10) . ?
C29 O11 1.453(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O12 1.525(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O9 1.470(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C38 1.369(13) . ?
C33 C34 1.402(13) . ?
C34 C35 1.417(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.343(12) . ?
C36 C39 1.467(13) . ?
C37 C38 1.366(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O6 1.313(11) . ?
C39 O5 1.343(11) . ?
C39 Ca1 2.849(11) 1_645 ?
C40 C45 1.391(13) . ?
C40 C41 1.449(15) . ?
C41 C42 1.400(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.346(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(14) . ?
C43 C46 1.592(14) . ?
C44 C45 1.426(13) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 O7 1.163(15) . ?
C46 O8 1.393(14) . ?
C46 Ca1 3.060(14) 1_545 ?
C48 O14 1.280(12) . ?
C48 O13 1.306(12) . ?
C48 C49 1.411(13) . ?
C48 Ca3 3.160(10) 1_565 ?
C49 C50 1.413(13) . ?
C49 C54 1.433(13) . ?
C50 C51 1.396(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.429(13) . ?
C52 C55 1.451(13) . ?
C53 C54 1.363(12) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.340(13) . ?
C55 C56 1.464(13) . ?
C56 C57 1.351(13) . ?
C56 O21 1.362(11) . ?
C57 C58 1.417(13) . ?
C57 C76 1.564(13) . ?
C58 O22 1.355(11) . ?
C58 C59 1.429(13) . ?
C59 C60 1.392(13) . ?
C59 C63 1.499(14) . ?
C60 H60 0.9300 . ?
C61 O22 1.510(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O21 1.405(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.395(15) . ?
C63 C68 1.395(13) . ?
C64 C65 1.425(14) . ?
C64 H64 0.9300 . ?
C65 C66 1.473(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.376(14) . ?
C66 C69 1.485(13) . ?
C67 C68 1.422(14) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 O15 1.281(13) . ?
C69 O16 1.303(13) . ?
C71 C76 1.352(13) . ?
C71 C72 1.379(13) . ?
C71 O24 1.439(11) . ?
C72 C73 1.425(13) . ?
C72 C92 1.530(14) . ?
C73 C74 1.378(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.413(12) . ?
C74 C79 1.490(13) . ?
C75 C76 1.387(13) . ?
C75 O23 1.413(11) . ?
C77 O23 1.493(15) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 O24 1.463(13) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C84 1.335(13) . ?
C79 C80 1.421(14) . ?
C80 C81 1.416(14) . ?
C80 H80 0.9300 . ?
C81 C82 1.393(15) . ?
C81 H81 0.9300 . ?
C82 C83 1.340(14) . ?
C82 C85 1.456(14) . ?
C83 C84 1.430(14) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 O20 1.270(16) . ?
C85 O19 1.299(18) . ?
C85 Ca2 3.007(11) 1_645 ?
C92 C93 1.331(13) . ?
C92 C97 1.426(14) . ?
C93 C94 1.405(14) . ?
C93 H93 0.9300 . ?
C94 C95 1.291(13) . ?
C94 H94 0.9300 . ?
C95 C96 1.410(12) . ?
C95 C98 1.568(13) . ?
C96 C97 1.406(13) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C98 O17 1.243(12) . ?
C98 O18 1.267(13) . ?
C98 Ca2 3.063(12) 1_545 ?
C100 O10 1.588(17) . ?
C100 H10A 1.0049 . ?
C100 H10B 1.0050 . ?
C100 H10C 1.0048 . ?
O3 Ca2 2.339(8) 1_646 ?
O3 Cd2 2.339(8) 1_646 ?
O3 Ca4 2.341(6) 1_656 ?
O3 Cd4 2.341(6) 1_656 ?
O4 Ca2 2.413(6) 1_646 ?
O4 Cd2 2.413(6) 1_646 ?
O5 Ca1 2.538(6) 1_645 ?
O5 Cd1 2.538(6) 1_645 ?
O6 Ca3 2.281(9) 1_655 ?
O6 Cd3 2.281(9) 1_655 ?
O6 Cd1 2.350(6) 1_645 ?
O6 Ca1 2.350(6) 1_645 ?
O7 Ca1 2.154(9) 1_545 ?
O7 Cd1 2.154(9) 1_545 ?
O14 Ca3 2.297(7) 1_565 ?
O14 Cd3 2.297(7) 1_565 ?
O18 Ca2 2.198(8) 1_545 ?
O18 Cd2 2.198(8) 1_545 ?
O19 Ca4 2.153(8) 1_655 ?
O19 Cd4 2.153(8) 1_655 ?
O19 Ca2 3.129(10) 1_645 ?
O20 Ca2 2.194(7) 1_645 ?
O20 Cd2 2.194(7) 1_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O1 108.4(3) 1_565 . ?
O7 Cd1 O6 91.9(3) 1_565 1_465 ?
O1 Cd1 O6 133.6(3) . 1_465 ?
O7 Cd1 O13 147.3(3) 1_565 . ?
O1 Cd1 O13 97.1(3) . . ?
O6 Cd1 O13 84.7(2) 1_465 . ?
O7 Cd1 O14 92.4(3) 1_565 . ?
O1 Cd1 O14 143.6(2) . . ?
O6 Cd1 O14 72.8(3) 1_465 . ?
O13 Cd1 O14 55.5(2) . . ?
O7 Cd1 O2 90.7(3) 1_565 . ?
O1 Cd1 O2 57.2(3) . . ?
O6 Cd1 O2 166.8(3) 1_465 . ?
O13 Cd1 O2 86.2(3) . . ?
O14 Cd1 O2 94.1(3) . . ?
O7 Cd1 O5 90.3(3) 1_565 1_465 ?
O1 Cd1 O5 82.7(2) . 1_465 ?
O6 Cd1 O5 55.2(3) 1_465 1_465 ?
O13 Cd1 O5 113.5(3) . 1_465 ?
O14 Cd1 O5 128.0(2) . 1_465 ?
O2 Cd1 O5 137.8(3) . 1_465 ?
O7 Cd1 C1 102.7(3) 1_565 . ?
O1 Cd1 C1 29.6(3) . . ?
O6 Cd1 C1 161.1(3) 1_465 . ?
O13 Cd1 C1 89.3(3) . . ?
O14 Cd1 C1 117.9(3) . . ?
O2 Cd1 C1 27.7(2) . . ?
O5 Cd1 C1 112.0(3) 1_465 . ?
O7 Cd1 Ca3 74.5(2) 1_565 1_565 ?
O1 Cd1 Ca3 173.43(18) . 1_565 ?
O6 Cd1 Ca3 39.8(2) 1_465 1_565 ?
O13 Cd1 Ca3 82.42(18) . 1_565 ?
O14 Cd1 Ca3 40.36(17) . 1_565 ?
O2 Cd1 Ca3 129.2(2) . 1_565 ?
O5 Cd1 Ca3 91.44(17) 1_465 1_565 ?
C1 Cd1 Ca3 156.5(2) . 1_565 ?
O20 Cd2 O18 98.6(3) 1_465 1_565 ?
O20 Cd2 O15 96.7(3) 1_465 . ?
O18 Cd2 O15 97.3(3) 1_565 . ?
O20 Cd2 O3 111.9(3) 1_465 1_464 ?
O18 Cd2 O3 98.6(3) 1_565 1_464 ?
O15 Cd2 O3 144.6(2) . 1_464 ?
O20 Cd2 O16 154.0(3) 1_465 . ?
O18 Cd2 O16 88.9(3) 1_565 . ?
O15 Cd2 O16 57.5(3) . . ?
O3 Cd2 O16 91.3(3) 1_464 . ?
O20 Cd2 O4 100.5(3) 1_465 1_464 ?
O18 Cd2 O4 152.6(3) 1_565 1_464 ?
O15 Cd2 O4 99.8(3) . 1_464 ?
O3 Cd2 O4 56.0(2) 1_464 1_464 ?
O16 Cd2 O4 82.4(2) . 1_464 ?
O20 Cd2 C69 125.0(4) 1_465 . ?
O18 Cd2 C69 95.0(3) 1_565 . ?
O15 Cd2 C69 28.5(3) . . ?
O3 Cd2 C69 118.3(3) 1_464 . ?
O16 Cd2 C69 29.1(3) . . ?
O4 Cd2 C69 90.0(3) 1_464 . ?
O20 Cd2 C22 109.3(3) 1_465 1_464 ?
O18 Cd2 C22 126.2(4) 1_565 1_464 ?
O15 Cd2 C22 122.9(3) . 1_464 ?
O3 Cd2 C22 28.5(3) 1_464 1_464 ?
O16 Cd2 C22 85.3(3) . 1_464 ?
O4 Cd2 C22 27.5(3) 1_464 1_464 ?
C69 Cd2 C22 104.4(3) . 1_464 ?
O20 Cd2 Ca4 81.1(3) 1_465 1_565 ?
O18 Cd2 Ca4 79.4(2) 1_565 1_565 ?
O15 Cd2 Ca4 175.7(2) . 1_565 ?
O3 Cd2 Ca4 39.43(15) 1_464 1_565 ?
O16 Cd2 Ca4 124.9(2) . 1_565 ?
O4 Cd2 Ca4 84.34(19) 1_464 1_565 ?
C69 Cd2 Ca4 153.9(3) . 1_565 ?
C22 Cd2 Ca4 61.5(3) 1_464 1_565 ?
O8 Cd3 O8 180.0 . 2_646 ?
O8 Cd3 O6 84.6(3) . 2_746 ?
O8 Cd3 O6 95.4(3) 2_646 2_746 ?
O8 Cd3 O6 95.4(3) . 1_455 ?
O8 Cd3 O6 84.6(3) 2_646 1_455 ?
O6 Cd3 O6 180.0(3) 2_746 1_455 ?
O8 Cd3 O14 91.2(2) . 2_656 ?
O8 Cd3 O14 88.8(2) 2_646 2_656 ?
O6 Cd3 O14 75.8(3) 2_746 2_656 ?
O6 Cd3 O14 104.2(3) 1_455 2_656 ?
O8 Cd3 O14 88.8(2) . 1_545 ?
O8 Cd3 O14 91.2(2) 2_646 1_545 ?
O6 Cd3 O14 104.2(3) 2_746 1_545 ?
O6 Cd3 O14 75.8(3) 1_455 1_545 ?
O14 Cd3 O14 180.0(4) 2_656 1_545 ?
O8 Cd3 Ca1 106.3(2) . 2_656 ?
O8 Cd3 Ca1 73.7(2) 2_646 2_656 ?
O6 Cd3 Ca1 41.28(15) 2_746 2_656 ?
O6 Cd3 Ca1 138.72(15) 1_455 2_656 ?
O14 Cd3 Ca1 42.4(2) 2_656 2_656 ?
O14 Cd3 Ca1 137.6(2) 1_545 2_656 ?
O8 Cd3 Ca1 73.7(2) . 1_545 ?
O8 Cd3 Ca1 106.3(2) 2_646 1_545 ?
O6 Cd3 Ca1 138.72(15) 2_746 1_545 ?
O6 Cd3 Ca1 41.28(15) 1_455 1_545 ?
O14 Cd3 Ca1 137.6(2) 2_656 1_545 ?
O14 Cd3 Ca1 42.4(2) 1_545 1_545 ?
Ca1 Cd3 Ca1 180.0 2_656 1_545 ?
O19 Cd4 O19 180.0(7) 2_655 1_455 ?
O19 Cd4 O17 88.4(4) 2_655 . ?
O19 Cd4 O17 91.6(4) 1_455 . ?
O19 Cd4 O17 91.6(4) 2_655 2 ?
O19 Cd4 O17 88.4(4) 1_455 2 ?
O17 Cd4 O17 180.0 . 2 ?
O19 Cd4 O3 92.7(3) 2_655 1_454 ?
O19 Cd4 O3 87.3(3) 1_455 1_454 ?
O17 Cd4 O3 88.4(2) . 1_454 ?
O17 Cd4 O3 91.6(2) 2 1_454 ?
O19 Cd4 O3 87.3(3) 2_655 2_656 ?
O19 Cd4 O3 92.7(3) 1_455 2_656 ?
O17 Cd4 O3 91.6(2) . 2_656 ?
O17 Cd4 O3 88.4(2) 2 2_656 ?
O3 Cd4 O3 180.0(5) 1_454 2_656 ?
O19 Cd4 Ca2 59.4(3) 2_655 2_565 ?
O19 Cd4 Ca2 120.6(3) 1_455 2_565 ?
O17 Cd4 Ca2 115.5(2) . 2_565 ?
O17 Cd4 Ca2 64.5(2) 2 2_565 ?
O3 Cd4 Ca2 140.61(19) 1_454 2_565 ?
O3 Cd4 Ca2 39.39(19) 2_656 2_565 ?
O19 Cd4 Ca2 120.6(3) 2_655 1_545 ?
O19 Cd4 Ca2 59.4(3) 1_455 1_545 ?
O17 Cd4 Ca2 64.5(2) . 1_545 ?
O17 Cd4 Ca2 115.5(2) 2 1_545 ?
O3 Cd4 Ca2 39.39(19) 1_454 1_545 ?
O3 Cd4 Ca2 140.61(19) 2_656 1_545 ?
Ca2 Cd4 Ca2 180.00(3) 2_565 1_545 ?
O30 Ca5 O27 100.3(6) . . ?
O30 Ca5 O29 79.6(6) . . ?
O27 Ca5 O29 179.1(5) . . ?
O30 Ca5 O26 168.6(5) . . ?
O27 Ca5 O26 90.4(5) . . ?
O29 Ca5 O26 89.8(5) . . ?
O30 Ca5 O31 95.3(5) . . ?
O27 Ca5 O31 102.2(4) . . ?
O29 Ca5 O31 77.0(5) . . ?
O26 Ca5 O31 86.3(3) . . ?
O2 C1 O1 123.4(10) . . ?
O2 C1 C2 123.2(9) . . ?
O1 C1 C2 113.0(10) . . ?
O2 C1 Cd1 64.9(6) . . ?
O1 C1 Cd1 59.1(5) . . ?
C2 C1 Cd1 171.9(7) . . ?
C3 C2 C7 122.7(9) . . ?
C3 C2 C1 123.1(9) . . ?
C7 C2 C1 114.1(10) . . ?
C2 C3 C4 118.1(9) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 122.5(11) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 116.8(10) . . ?
C6 C5 C8 123.5(10) . . ?
C4 C5 C8 119.6(10) . . ?
C5 C6 C7 123.9(11) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C2 C7 C6 115.6(10) . . ?
C2 C7 H7 122.2 . . ?
C6 C7 H7 122.2 . . ?
C9 C8 C13 116.1(9) . . ?
C9 C8 C5 119.6(9) . . ?
C13 C8 C5 123.8(9) . . ?
C10 C9 C8 126.2(9) . . ?
C10 C9 H9 116.9 . . ?
C8 C9 H9 116.9 . . ?
C9 C10 C16 120.1(9) . . ?
C9 C10 C11 115.8(9) . . ?
C16 C10 C11 124.0(9) . . ?
O9 C11 C12 119.7(10) . . ?
O9 C11 C10 120.9(10) . . ?
C12 C11 C10 119.5(9) . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 C23 124.2(9) . . ?
C11 C12 C23 115.5(9) . . ?
O10 C13 C12 117.2(9) . . ?
O10 C13 C8 120.2(9) . . ?
C12 C13 C8 122.3(9) . . ?
C10 C16 C21 122.2(11) . . ?
C10 C16 C17 120.4(11) . . ?
C21 C16 C17 116.7(10) . . ?
C18 C17 C16 120.2(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 121.4(10) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 121.5(10) . . ?
C18 C19 C22 120.9(10) . . ?
C20 C19 C22 117.5(10) . . ?
C21 C20 C19 118.0(11) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C16 122.2(11) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
O4 C22 O3 118.7(10) . . ?
O4 C22 C19 122.9(11) . . ?
O3 C22 C19 118.4(11) . . ?
O4 C22 Ca2 61.0(5) . 1_646 ?
O3 C22 Ca2 57.8(5) . 1_646 ?
C19 C22 Ca2 174.2(8) . 1_646 ?
O4 C22 Cd2 61.0(5) . 1_646 ?
O3 C22 Cd2 57.8(5) . 1_646 ?
C19 C22 Cd2 174.2(8) . 1_646 ?
Ca2 C22 Cd2 0.0 1_646 1_646 ?
C24 C23 C28 119.0(8) . . ?
C24 C23 C12 121.0(10) . . ?
C28 C23 C12 119.6(8) . . ?
C23 C24 C25 121.8(9) . . ?
C23 C24 O12 117.2(9) . . ?
C25 C24 O12 120.9(9) . . ?
C24 C25 C26 119.8(9) . . ?
C24 C25 C33 124.5(9) . . ?
C26 C25 C33 115.6(8) . . ?
C27 C26 C25 117.7(9) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 C40 124.7(9) . . ?
C26 C27 C40 115.3(9) . . ?
O11 C28 C23 118.3(9) . . ?
O11 C28 C27 119.9(10) . . ?
C23 C28 C27 121.8(9) . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C31 H31A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C33 C34 120.8(9) . . ?
C38 C33 C25 124.1(9) . . ?
C34 C33 C25 115.0(9) . . ?
C33 C34 C35 115.8(10) . . ?
C33 C34 H34 122.1 . . ?
C35 C34 H34 122.1 . . ?
C36 C35 C34 121.7(10) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 120.5(9) . . ?
C37 C36 C39 119.1(10) . . ?
C35 C36 C39 120.2(9) . . ?
C36 C37 C38 120.3(10) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.6(10) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
O6 C39 O5 117.4(9) . . ?
O6 C39 C36 120.9(9) . . ?
O5 C39 C36 121.1(10) . . ?
O6 C39 Ca1 54.7(5) . 1_645 ?
O5 C39 Ca1 63.0(5) . 1_645 ?
C36 C39 Ca1 174.9(7) . 1_645 ?
C45 C40 C41 120.7(11) . . ?
C45 C40 C27 118.9(12) . . ?
C41 C40 C27 120.4(9) . . ?
C42 C41 C40 116.9(9) . . ?
C42 C41 H41 121.5 . . ?
C40 C41 H41 121.5 . . ?
C43 C42 C41 122.4(11) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 122.0(10) . . ?
C42 C43 C46 115.3(11) . . ?
C44 C43 C46 122.6(10) . . ?
C43 C44 C45 117.9(10) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C40 C45 C44 119.9(11) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
O7 C46 O8 131.9(11) . . ?
O7 C46 C43 119.8(11) . . ?
O8 C46 C43 108.0(12) . . ?
O7 C46 Ca1 31.3(6) . 1_545 ?
O8 C46 Ca1 100.6(6) . 1_545 ?
C43 C46 Ca1 150.5(9) . 1_545 ?
O14 C48 O13 117.4(10) . . ?
O14 C48 C49 124.3(11) . . ?
O13 C48 C49 118.1(11) . . ?
O14 C48 Ca3 38.3(4) . 1_565 ?
O13 C48 Ca3 119.3(7) . 1_565 ?
C49 C48 Ca3 111.6(6) . 1_565 ?
C48 C49 C50 123.8(11) . . ?
C48 C49 C54 117.3(10) . . ?
C50 C49 C54 118.8(9) . . ?
C51 C50 C49 117.1(11) . . ?
C51 C50 H50 121.4 . . ?
C49 C50 H50 121.4 . . ?
C52 C51 C50 127.2(10) . . ?
C52 C51 H51 116.4 . . ?
C50 C51 H51 116.4 . . ?
C51 C52 C53 112.7(9) . . ?
C51 C52 C55 126.3(10) . . ?
C53 C52 C55 120.6(11) . . ?
C54 C53 C52 124.6(11) . . ?
C54 C53 H53 117.7 . . ?
C52 C53 H53 117.7 . . ?
C53 C54 C49 119.4(10) . . ?
C53 C54 H54 120.3 . . ?
C49 C54 H54 120.3 . . ?
C60 C55 C52 122.2(10) . . ?
C60 C55 C56 118.2(10) . . ?
C52 C55 C56 119.7(10) . . ?
C57 C56 O21 122.2(9) . . ?
C57 C56 C55 117.2(10) . . ?
O21 C56 C55 120.5(9) . . ?
C56 C57 C58 125.0(10) . . ?
C56 C57 C76 117.6(9) . . ?
C58 C57 C76 117.4(9) . . ?
O22 C58 C57 119.2(9) . . ?
O22 C58 C59 123.9(10) . . ?
C57 C58 C59 116.4(10) . . ?
C60 C59 C58 117.9(10) . . ?
C60 C59 C63 119.6(9) . . ?
C58 C59 C63 122.2(10) . . ?
C55 C60 C59 125.0(10) . . ?
C55 C60 H60 117.5 . . ?
C59 C60 H60 117.5 . . ?
O22 C61 H61A 109.5 . . ?
O22 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O22 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O21 C62 H62A 109.5 . . ?
O21 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O21 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 122.6(10) . . ?
C64 C63 C59 119.2(9) . . ?
C68 C63 C59 118.1(10) . . ?
C63 C64 C65 120.1(11) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 117.4(12) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 H65 121.3 . . ?
C67 C66 C69 119.3(10) . . ?
C67 C66 C65 119.9(10) . . ?
C69 C66 C65 120.7(10) . . ?
C66 C67 C68 122.0(12) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C63 C68 C67 117.9(11) . . ?
C63 C68 H68 121.1 . . ?
C67 C68 H68 121.1 . . ?
O15 C69 O16 121.2(11) . . ?
O15 C69 C66 122.3(11) . . ?
O16 C69 C66 116.0(11) . . ?
O15 C69 Cd2 57.6(6) . . ?
O16 C69 Cd2 63.7(6) . . ?
C66 C69 Cd2 177.2(8) . . ?
C76 C71 C72 123.3(10) . . ?
C76 C71 O24 118.5(9) . . ?
C72 C71 O24 118.2(10) . . ?
C71 C72 C73 116.8(10) . . ?
C71 C72 C92 122.6(9) . . ?
C73 C72 C92 120.1(9) . . ?
C74 C73 C72 121.5(9) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C73 C74 C75 118.2(9) . . ?
C73 C74 C79 121.5(9) . . ?
C75 C74 C79 120.0(10) . . ?
C76 C75 O23 120.5(9) . . ?
C76 C75 C74 120.2(10) . . ?
O23 C75 C74 118.1(9) . . ?
C71 C76 C75 119.4(9) . . ?
C71 C76 C57 120.6(9) . . ?
C75 C76 C57 119.9(10) . . ?
O23 C77 H77A 109.5 . . ?
O23 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O23 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O24 C78 H78A 109.5 . . ?
O24 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O24 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 117.6(10) . . ?
C84 C79 C74 125.1(10) . . ?
C80 C79 C74 116.0(10) . . ?
C81 C80 C79 121.5(12) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C82 C81 C80 117.1(11) . . ?
C82 C81 H81 121.4 . . ?
C80 C81 H81 121.4 . . ?
C83 C82 C81 120.8(11) . . ?
C83 C82 C85 119.5(12) . . ?
C81 C82 C85 118.9(12) . . ?
C82 C83 C84 120.7(11) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 121.1(11) . . ?
C79 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
O20 C85 O19 121.8(11) . . ?
O20 C85 C82 119.7(15) . . ?
O19 C85 C82 116.0(14) . . ?
O20 C85 Ca2 40.1(5) . 1_645 ?
O19 C85 Ca2 83.1(7) . 1_645 ?
C82 C85 Ca2 159.8(12) . 1_645 ?
C93 C92 C97 119.8(11) . . ?
C93 C92 C72 120.7(12) . . ?
C97 C92 C72 118.2(9) . . ?
C92 C93 C94 120.1(12) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 120.5(10) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 123.8(10) . . ?
C94 C95 C98 122.4(9) . . ?
C96 C95 C98 113.7(9) . . ?
C97 C96 C95 115.6(10) . . ?
C97 C96 H96 122.2 . . ?
C95 C96 H96 122.2 . . ?
C96 C97 C92 119.9(9) . . ?
C96 C97 H97 120.0 . . ?
C92 C97 H97 120.0 . . ?
O17 C98 O18 128.8(11) . . ?
O17 C98 C95 112.7(11) . . ?
O18 C98 C95 118.5(9) . . ?
O17 C98 Ca2 91.3(7) . 1_545 ?
O18 C98 Ca2 37.5(5) . 1_545 ?
C95 C98 Ca2 156.0(7) . 1_545 ?
O10 C100 H10A 113.7 . . ?
O10 C100 H10B 113.7 . . ?
H10A C100 H10B 105.0 . . ?
O10 C100 H10C 113.6 . . ?
H10A C100 H10C 105.0 . . ?
H10B C100 H10C 105.0 . . ?
C1 O1 Cd1 91.3(7) . . ?
C1 O2 Cd1 87.4(6) . . ?
C22 O3 Ca2 93.7(6) . 1_646 ?
C22 O3 Cd2 93.7(6) . 1_646 ?
Ca2 O3 Cd2 0.0 1_646 1_646 ?
C22 O3 Ca4 129.6(6) . 1_656 ?
Ca2 O3 Ca4 101.2(3) 1_646 1_656 ?
Cd2 O3 Ca4 101.2(3) 1_646 1_656 ?
C22 O3 Cd4 129.6(6) . 1_656 ?
Ca2 O3 Cd4 101.2(3) 1_646 1_656 ?
Cd2 O3 Cd4 101.2(3) 1_646 1_656 ?
Ca4 O3 Cd4 0.0 1_656 1_656 ?
C22 O4 Ca2 91.5(6) . 1_646 ?
C22 O4 Cd2 91.5(6) . 1_646 ?
Ca2 O4 Cd2 0.0 1_646 1_646 ?
C39 O5 Ca1 88.9(6) . 1_645 ?
C39 O5 Cd1 88.9(6) . 1_645 ?
Ca1 O5 Cd1 0.0 1_645 1_645 ?
C39 O6 Ca3 144.1(7) . 1_655 ?
C39 O6 Cd3 144.1(7) . 1_655 ?
Ca3 O6 Cd3 0.0 1_655 1_655 ?
C39 O6 Cd1 98.1(6) . 1_645 ?
Ca3 O6 Cd1 98.9(3) 1_655 1_645 ?
Cd3 O6 Cd1 98.9(3) 1_655 1_645 ?
C39 O6 Ca1 98.1(6) . 1_645 ?
Ca3 O6 Ca1 98.9(3) 1_655 1_645 ?
Cd3 O6 Ca1 98.9(3) 1_655 1_645 ?
Cd1 O6 Ca1 0.00(6) 1_645 1_645 ?
C46 O7 Ca1 132.3(8) . 1_545 ?
C46 O7 Cd1 132.3(8) . 1_545 ?
Ca1 O7 Cd1 0.0 1_545 1_545 ?
C46 O8 Cd3 126.5(8) . . ?
C11 O9 C31 116.3(9) . . ?
C13 O10 C100 125.4(10) . . ?
C28 O11 C29 112.3(9) . . ?
C24 O12 C30 115.7(9) . . ?
C48 O13 Cd1 94.0(7) . . ?
C48 O14 Ca3 121.4(6) . 1_565 ?
C48 O14 Cd3 121.4(6) . 1_565 ?
Ca3 O14 Cd3 0.0 1_565 1_565 ?
C48 O14 Cd1 93.0(7) . . ?
Ca3 O14 Cd1 97.3(3) 1_565 . ?
Cd3 O14 Cd1 97.3(3) 1_565 . ?
C69 O15 Cd2 93.9(7) . . ?
C69 O16 Cd2 87.2(7) . . ?
C98 O17 Cd4 144.4(8) . . ?
C98 O18 Ca2 121.9(7) . 1_545 ?
C98 O18 Cd2 121.9(7) . 1_545 ?
Ca2 O18 Cd2 0.0 1_545 1_545 ?
C85 O19 Ca4 146.5(9) . 1_655 ?
C85 O19 Cd4 146.5(9) . 1_655 ?
Ca4 O19 Cd4 0.0 1_655 1_655 ?
C85 O19 Ca2 72.6(7) . 1_645 ?
Ca4 O19 Ca2 84.2(3) 1_655 1_645 ?
Cd4 O19 Ca2 84.2(3) 1_655 1_645 ?
C85 O20 Ca2 118.0(9) . 1_645 ?
C85 O20 Cd2 118.0(9) . 1_645 ?
Ca2 O20 Cd2 0.0 1_645 1_645 ?
C56 O21 C62 116.5(9) . . ?
C58 O22 C61 116.8(9) . . ?
C75 O23 C77 113.4(9) . . ?
C71 O24 C78 111.2(9) . . ?

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
O2 C1 C2 C3 159.3(11) . . . . ?
O1 C1 C2 C3 -13.7(14) . . . . ?
O2 C1 C2 C7 -16.8(15) . . . . ?
O1 C1 C2 C7 170.2(9) . . . . ?
C7 C2 C3 C4 -5.4(16) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
C3 C4 C5 C6 3.6(17) . . . . ?
C3 C4 C5 C8 -177.7(10) . . . . ?
C4 C5 C6 C7 -2.8(17) . . . . ?
C8 C5 C6 C7 178.6(10) . . . . ?
C3 C2 C7 C6 6.1(16) . . . . ?
C1 C2 C7 C6 -177.8(9) . . . . ?
C5 C6 C7 C2 -1.8(16) . . . . ?
C6 C5 C8 C9 140.2(12) . . . . ?
C4 C5 C8 C9 -38.4(16) . . . . ?
C6 C5 C8 C13 -48.7(17) . . . . ?
C4 C5 C8 C13 132.7(12) . . . . ?
C13 C8 C9 C10 2.9(18) . . . . ?
C5 C8 C9 C10 174.7(11) . . . . ?
C8 C9 C10 C16 -179.6(12) . . . . ?
C8 C9 C10 C11 -1.3(18) . . . . ?
C9 C10 C11 O9 -177.7(10) . . . . ?
C16 C10 C11 O9 0.4(19) . . . . ?
C9 C10 C11 C12 1.2(17) . . . . ?
C16 C10 C11 C12 179.4(11) . . . . ?
O9 C11 C12 C13 176.1(10) . . . . ?
C10 C11 C12 C13 -2.9(17) . . . . ?
O9 C11 C12 C23 2.1(16) . . . . ?
C10 C11 C12 C23 -176.8(10) . . . . ?
C11 C12 C13 O10 178.8(10) . . . . ?
C23 C12 C13 O10 -7.8(16) . . . . ?
C11 C12 C13 C8 4.7(17) . . . . ?
C23 C12 C13 C8 178.1(11) . . . . ?
C9 C8 C13 O10 -178.4(10) . . . . ?
C5 C8 C13 O10 10.1(18) . . . . ?
C9 C8 C13 C12 -4.5(17) . . . . ?
C5 C8 C13 C12 -175.9(10) . . . . ?
C9 C10 C16 C21 125.5(12) . . . . ?
C11 C10 C16 C21 -52.6(16) . . . . ?
C9 C10 C16 C17 -45.0(15) . . . . ?
C11 C10 C16 C17 136.9(11) . . . . ?
C10 C16 C17 C18 170.7(9) . . . . ?
C21 C16 C17 C18 -0.3(13) . . . . ?
C16 C17 C18 C19 -1.0(14) . . . . ?
C17 C18 C19 C20 1.9(14) . . . . ?
C17 C18 C19 C22 -174.1(8) . . . . ?
C18 C19 C20 C21 -1.4(14) . . . . ?
C22 C19 C20 C21 174.6(9) . . . . ?
C19 C20 C21 C16 0.1(15) . . . . ?
C10 C16 C21 C20 -170.2(9) . . . . ?
C17 C16 C21 C20 0.7(14) . . . . ?
C18 C19 C22 O4 178.1(9) . . . . ?
C20 C19 C22 O4 2.0(14) . . . . ?
C18 C19 C22 O3 -2.9(13) . . . . ?
C20 C19 C22 O3 -179.0(8) . . . . ?
C13 C12 C23 C24 109.6(13) . . . . ?
C11 C12 C23 C24 -76.8(15) . . . . ?
C13 C12 C23 C28 -63.6(16) . . . . ?
C11 C12 C23 C28 110.0(12) . . . . ?
C28 C23 C24 C25 -6.6(18) . . . . ?
C12 C23 C24 C25 -179.8(10) . . . . ?
C28 C23 C24 O12 176.8(10) . . . . ?
C12 C23 C24 O12 3.6(16) . . . . ?
C23 C24 C25 C26 6.1(17) . . . . ?
O12 C24 C25 C26 -177.4(10) . . . . ?
C23 C24 C25 C33 -175.5(11) . . . . ?
O12 C24 C25 C33 1.0(17) . . . . ?
C24 C25 C26 C27 -0.7(18) . . . . ?
C33 C25 C26 C27 -179.3(11) . . . . ?
C25 C26 C27 C28 -4.0(19) . . . . ?
C25 C26 C27 C40 -175.4(11) . . . . ?
C24 C23 C28 O11 -178.0(11) . . . . ?
C12 C23 C28 O11 -4.7(17) . . . . ?
C24 C23 C28 C27 1.7(19) . . . . ?
C12 C23 C28 C27 175.0(11) . . . . ?
C26 C27 C28 O11 -176.7(11) . . . . ?
C40 C27 C28 O11 -6(2) . . . . ?
C26 C27 C28 C23 4(2) . . . . ?
C40 C27 C28 C23 174.1(12) . . . . ?
C24 C25 C33 C38 -126.0(13) . . . . ?
C26 C25 C33 C38 52.5(16) . . . . ?
C24 C25 C33 C34 58.6(16) . . . . ?
C26 C25 C33 C34 -122.9(12) . . . . ?
C38 C33 C34 C35 -2.6(19) . . . . ?
C25 C33 C34 C35 173.0(10) . . . . ?
C33 C34 C35 C36 1.0(18) . . . . ?
C34 C35 C36 C37 3.1(19) . . . . ?
C34 C35 C36 C39 177.6(11) . . . . ?
C35 C36 C37 C38 -5.5(19) . . . . ?
C39 C36 C37 C38 179.9(10) . . . . ?
C36 C37 C38 C33 3.9(19) . . . . ?
C34 C33 C38 C37 0(2) . . . . ?
C25 C33 C38 C37 -174.9(11) . . . . ?
C37 C36 C39 O6 11.4(17) . . . . ?
C35 C36 C39 O6 -163.2(10) . . . . ?
C37 C36 C39 O5 -158.9(11) . . . . ?
C35 C36 C39 O5 26.5(16) . . . . ?
C28 C27 C40 C45 56.8(18) . . . . ?
C26 C27 C40 C45 -132.2(12) . . . . ?
C28 C27 C40 C41 -124.1(14) . . . . ?
C26 C27 C40 C41 46.9(17) . . . . ?
C45 C40 C41 C42 2.0(17) . . . . ?
C27 C40 C41 C42 -177.0(10) . . . . ?
C40 C41 C42 C43 -0.3(17) . . . . ?
C41 C42 C43 C44 0.4(18) . . . . ?
C41 C42 C43 C46 177.1(10) . . . . ?
C42 C43 C44 C45 -2.2(17) . . . . ?
C46 C43 C44 C45 -178.6(10) . . . . ?
C41 C40 C45 C44 -3.9(18) . . . . ?
C27 C40 C45 C44 175.2(10) . . . . ?
C43 C44 C45 C40 3.9(17) . . . . ?
C42 C43 C46 O7 18.1(17) . . . . ?
C44 C43 C46 O7 -165.2(12) . . . . ?
C42 C43 C46 O8 -156.6(9) . . . . ?
C44 C43 C46 O8 20.1(14) . . . . ?
C42 C43 C46 Ca1 9(2) . . . 1_545 ?
C44 C43 C46 Ca1 -174.8(11) . . . 1_545 ?
O14 C48 C49 C50 179.7(9) . . . . ?
O13 C48 C49 C50 5.0(15) . . . . ?
Ca3 C48 C49 C50 -139.0(8) 1_565 . . . ?
O14 C48 C49 C54 -4.5(15) . . . . ?
O13 C48 C49 C54 -179.1(8) . . . . ?
Ca3 C48 C49 C54 36.8(11) 1_565 . . . ?
C48 C49 C50 C51 173.6(9) . . . . ?
C54 C49 C50 C51 -2.1(14) . . . . ?
C49 C50 C51 C52 0.7(15) . . . . ?
C50 C51 C52 C53 0.5(15) . . . . ?
C50 C51 C52 C55 -172.9(10) . . . . ?
C51 C52 C53 C54 -0.2(15) . . . . ?
C55 C52 C53 C54 173.6(10) . . . . ?
C52 C53 C54 C49 -1.2(15) . . . . ?
C48 C49 C54 C53 -173.6(9) . . . . ?
C50 C49 C54 C53 2.4(14) . . . . ?
C51 C52 C55 C60 127.2(13) . . . . ?
C53 C52 C55 C60 -45.7(16) . . . . ?
C51 C52 C55 C56 -51.7(16) . . . . ?
C53 C52 C55 C56 135.4(11) . . . . ?
C60 C55 C56 C57 0.5(18) . . . . ?
C52 C55 C56 C57 179.5(11) . . . . ?
C60 C55 C56 O21 -176.3(11) . . . . ?
C52 C55 C56 O21 2.7(17) . . . . ?
O21 C56 C57 C58 177.6(11) . . . . ?
C55 C56 C57 C58 0.9(19) . . . . ?
O21 C56 C57 C76 0.3(18) . . . . ?
C55 C56 C57 C76 -176.4(10) . . . . ?
C56 C57 C58 O22 -177.0(12) . . . . ?
C76 C57 C58 O22 0.3(17) . . . . ?
C56 C57 C58 C59 -4.5(19) . . . . ?
C76 C57 C58 C59 172.8(10) . . . . ?
O22 C58 C59 C60 178.8(11) . . . . ?
C57 C58 C59 C60 6.7(17) . . . . ?
O22 C58 C59 C63 -7.9(19) . . . . ?
C57 C58 C59 C63 180.0(11) . . . . ?
C52 C55 C60 C59 -176.8(12) . . . . ?
C56 C55 C60 C59 2.1(19) . . . . ?
C58 C59 C60 C55 -6(2) . . . . ?
C63 C59 C60 C55 -179.4(12) . . . . ?
C60 C59 C63 C64 132.4(13) . . . . ?
C58 C59 C63 C64 -40.8(18) . . . . ?
C60 C59 C63 C68 -51.6(17) . . . . ?
C58 C59 C63 C68 135.2(12) . . . . ?
C68 C63 C64 C65 6(2) . . . . ?
C59 C63 C64 C65 -178.7(11) . . . . ?
C63 C64 C65 C66 -2.7(19) . . . . ?
C64 C65 C66 C67 -0.4(18) . . . . ?
C64 C65 C66 C69 -176.2(11) . . . . ?
C69 C66 C67 C68 176.7(11) . . . . ?
C65 C66 C67 C68 0.8(19) . . . . ?
C64 C63 C68 C67 -5.1(19) . . . . ?
C59 C63 C68 C67 179.1(10) . . . . ?
C66 C67 C68 C63 1.8(18) . . . . ?
C67 C66 C69 O15 -5.8(18) . . . . ?
C65 C66 C69 O15 170.0(11) . . . . ?
C67 C66 C69 O16 165.9(11) . . . . ?
C65 C66 C69 O16 -18.3(17) . . . . ?
C76 C71 C72 C73 2.1(18) . . . . ?
O24 C71 C72 C73 -177.3(10) . . . . ?
C76 C71 C72 C92 -169.8(11) . . . . ?
O24 C71 C72 C92 10.8(18) . . . . ?
C71 C72 C73 C74 -0.9(18) . . . . ?
C92 C72 C73 C74 171.2(11) . . . . ?
C72 C73 C74 C75 -4.1(17) . . . . ?
C72 C73 C74 C79 -178.6(11) . . . . ?
C73 C74 C75 C76 8.1(16) . . . . ?
C79 C74 C75 C76 -177.3(10) . . . . ?
C73 C74 C75 O23 175.9(9) . . . . ?
C79 C74 C75 O23 -9.5(15) . . . . ?
C72 C71 C76 C75 1.9(18) . . . . ?
O24 C71 C76 C75 -178.7(10) . . . . ?
C72 C71 C76 C57 -176.5(11) . . . . ?
O24 C71 C76 C57 2.9(15) . . . . ?
O23 C75 C76 C71 -174.6(10) . . . . ?
C74 C75 C76 C71 -7.1(16) . . . . ?
O23 C75 C76 C57 3.8(15) . . . . ?
C74 C75 C76 C57 171.4(9) . . . . ?
C56 C57 C76 C71 102.0(13) . . . . ?
C58 C57 C76 C71 -75.5(14) . . . . ?
C56 C57 C76 C75 -76.4(15) . . . . ?
C58 C57 C76 C75 106.0(12) . . . . ?
C73 C74 C79 C84 111.0(15) . . . . ?
C75 C74 C79 C84 -63.4(16) . . . . ?
C73 C74 C79 C80 -55.2(15) . . . . ?
C75 C74 C79 C80 130.4(12) . . . . ?
C84 C79 C80 C81 10.1(19) . . . . ?
C74 C79 C80 C81 177.4(12) . . . . ?
C79 C80 C81 C82 -12(2) . . . . ?
C80 C81 C82 C83 10(2) . . . . ?
C80 C81 C82 C85 -180.0(13) . . . . ?
C81 C82 C83 C84 -5(2) . . . . ?
C85 C82 C83 C84 -175.1(12) . . . . ?
C80 C79 C84 C83 -4.8(18) . . . . ?
C74 C79 C84 C83 -170.8(11) . . . . ?
C82 C83 C84 C79 2(2) . . . . ?
C83 C82 C85 O20 173.0(12) . . . . ?
C81 C82 C85 O20 2(2) . . . . ?
C83 C82 C85 O19 -24.4(19) . . . . ?
C81 C82 C85 O19 165.0(13) . . . . ?
C83 C82 C85 Ca2 176(2) . . . 1_645 ?
C81 C82 C85 Ca2 6(4) . . . 1_645 ?
C71 C72 C92 C93 47.0(18) . . . . ?
C73 C72 C92 C93 -124.7(13) . . . . ?
C71 C72 C92 C97 -146.2(12) . . . . ?
C73 C72 C92 C97 42.2(16) . . . . ?
C97 C92 C93 C94 -1(2) . . . . ?
C72 C92 C93 C94 165.9(11) . . . . ?
C92 C93 C94 C95 -1(2) . . . . ?
C93 C94 C95 C96 4(2) . . . . ?
C93 C94 C95 C98 -177.4(12) . . . . ?
C94 C95 C96 C97 -5.3(18) . . . . ?
C98 C95 C96 C97 176.0(10) . . . . ?
C95 C96 C97 C92 3.6(16) . . . . ?
C93 C92 C97 C96 -0.8(18) . . . . ?
C72 C92 C97 C96 -167.8(10) . . . . ?
C94 C95 C98 O17 23.4(17) . . . . ?
C96 C95 C98 O17 -157.9(11) . . . . ?
C94 C95 C98 O18 -156.7(12) . . . . ?
C96 C95 C98 O18 22.0(15) . . . . ?
C94 C95 C98 Ca2 -160.8(15) . . . 1_545 ?
C96 C95 C98 Ca2 18(2) . . . 1_545 ?
O2 C1 O1 Cd1 9.4(11) . . . . ?
C2 C1 O1 Cd1 -177.6(7) . . . . ?
O1 C1 O2 Cd1 -8.9(10) . . . . ?
C2 C1 O2 Cd1 178.8(9) . . . . ?
O4 C22 O3 Ca2 4.1(9) . . . 1_646 ?
C19 C22 O3 Ca2 -174.9(7) . . . 1_646 ?
Cd2 C22 O3 Ca2 0.000(1) 1_646 . . 1_646 ?
O4 C22 O3 Cd2 4.1(9) . . . 1_646 ?
C19 C22 O3 Cd2 -174.9(7) . . . 1_646 ?
Ca2 C22 O3 Cd2 0.000(1) 1_646 . . 1_646 ?
O4 C22 O3 Ca4 -103.7(10) . . . 1_656 ?
C19 C22 O3 Ca4 77.2(11) . . . 1_656 ?
Ca2 C22 O3 Ca4 -107.8(8) 1_646 . . 1_656 ?
Cd2 C22 O3 Ca4 -107.8(8) 1_646 . . 1_656 ?
O4 C22 O3 Cd4 -103.7(10) . . . 1_656 ?
C19 C22 O3 Cd4 77.2(11) . . . 1_656 ?
Ca2 C22 O3 Cd4 -107.8(8) 1_646 . . 1_656 ?
Cd2 C22 O3 Cd4 -107.8(8) 1_646 . . 1_656 ?
O3 C22 O4 Ca2 -4.0(9) . . . 1_646 ?
C19 C22 O4 Ca2 175.0(8) . . . 1_646 ?
Cd2 C22 O4 Ca2 0.000(1) 1_646 . . 1_646 ?
O3 C22 O4 Cd2 -4.0(9) . . . 1_646 ?
C19 C22 O4 Cd2 175.0(8) . . . 1_646 ?
Ca2 C22 O4 Cd2 0.000(1) 1_646 . . 1_646 ?
O6 C39 O5 Ca1 5.9(9) . . . 1_645 ?
C36 C39 O5 Ca1 176.5(9) . . . 1_645 ?
O6 C39 O5 Cd1 5.9(9) . . . 1_645 ?
C36 C39 O5 Cd1 176.5(9) . . . 1_645 ?
Ca1 C39 O5 Cd1 0.000(1) 1_645 . . 1_645 ?
O5 C39 O6 Ca3 -124.0(10) . . . 1_655 ?
C36 C39 O6 Ca3 65.3(14) . . . 1_655 ?
Ca1 C39 O6 Ca3 -117.6(10) 1_645 . . 1_655 ?
O5 C39 O6 Cd3 -124.0(10) . . . 1_655 ?
C36 C39 O6 Cd3 65.3(14) . . . 1_655 ?
Ca1 C39 O6 Cd3 -117.6(10) 1_645 . . 1_655 ?
O5 C39 O6 Cd1 -6.5(10) . . . 1_645 ?
C36 C39 O6 Cd1 -177.1(8) . . . 1_645 ?
Ca1 C39 O6 Cd1 0.000(1) 1_645 . . 1_645 ?
O5 C39 O6 Ca1 -6.5(10) . . . 1_645 ?
C36 C39 O6 Ca1 -177.1(8) . . . 1_645 ?
O8 C46 O7 Ca1 2(2) . . . 1_545 ?
C43 C46 O7 Ca1 -171.0(7) . . . 1_545 ?
O8 C46 O7 Cd1 2(2) . . . 1_545 ?
C43 C46 O7 Cd1 -171.0(7) . . . 1_545 ?
Ca1 C46 O7 Cd1 0.000(0) 1_545 . . 1_545 ?
O7 C46 O8 Cd3 9.2(19) . . . . ?
C43 C46 O8 Cd3 -177.0(5) . . . . ?
Ca1 C46 O8 Cd3 10.4(8) 1_545 . . . ?
C12 C11 O9 C31 117.5(12) . . . . ?
C10 C11 O9 C31 -63.5(15) . . . . ?
C12 C13 O10 C100 -66.3(17) . . . . ?
C8 C13 O10 C100 108.0(15) . . . . ?
C23 C28 O11 C29 -96.1(12) . . . . ?
C27 C28 O11 C29 84.2(13) . . . . ?
C23 C24 O12 C30 -121.4(11) . . . . ?
C25 C24 O12 C30 61.9(13) . . . . ?
O14 C48 O13 Cd1 3.2(9) . . . . ?
C49 C48 O13 Cd1 178.2(8) . . . . ?
Ca3 C48 O13 Cd1 -40.6(7) 1_565 . . . ?
O13 C48 O14 Ca3 -103.6(9) . . . 1_565 ?
C49 C48 O14 Ca3 81.7(12) . . . 1_565 ?
O13 C48 O14 Cd3 -103.6(9) . . . 1_565 ?
C49 C48 O14 Cd3 81.7(12) . . . 1_565 ?
Ca3 C48 O14 Cd3 0.000(1) 1_565 . . 1_565 ?
O13 C48 O14 Cd1 -3.1(9) . . . . ?
C49 C48 O14 Cd1 -177.8(9) . . . . ?
Ca3 C48 O14 Cd1 100.4(7) 1_565 . . . ?
O16 C69 O15 Cd2 5.4(12) . . . . ?
C66 C69 O15 Cd2 176.7(10) . . . . ?
O15 C69 O16 Cd2 -5.0(11) . . . . ?
C66 C69 O16 Cd2 -176.9(9) . . . . ?
O18 C98 O17 Cd4 -14(3) . . . . ?
C95 C98 O17 Cd4 165.7(10) . . . . ?
Ca2 C98 O17 Cd4 -12.6(15) 1_545 . . . ?
O17 C98 O18 Ca2 2.7(18) . . . 1_545 ?
C95 C98 O18 Ca2 -177.3(6) . . . 1_545 ?
O17 C98 O18 Cd2 2.7(18) . . . 1_545 ?
C95 C98 O18 Cd2 -177.3(6) . . . 1_545 ?
Ca2 C98 O18 Cd2 0.0 1_545 . . 1_545 ?
O20 C85 O19 Ca4 -59(2) . . . 1_655 ?
C82 C85 O19 Ca4 138.6(12) . . . 1_655 ?
Ca2 C85 O19 Ca4 -48.4(15) 1_645 . . 1_655 ?
O20 C85 O19 Cd4 -59(2) . . . 1_655 ?
C82 C85 O19 Cd4 138.6(12) . . . 1_655 ?
Ca2 C85 O19 Cd4 -48.4(15) 1_645 . . 1_655 ?
O20 C85 O19 Ca2 -10.8(11) . . . 1_645 ?
C82 C85 O19 Ca2 -173.0(12) . . . 1_645 ?
O19 C85 O20 Ca2 16.8(18) . . . 1_645 ?
C82 C85 O20 Ca2 178.3(9) . . . 1_645 ?
O19 C85 O20 Cd2 16.8(18) . . . 1_645 ?
C82 C85 O20 Cd2 178.3(9) . . . 1_645 ?
Ca2 C85 O20 Cd2 0.0 1_645 . . 1_645 ?
C57 C56 O21 C62 113.5(12) . . . . ?
C55 C56 O21 C62 -69.9(14) . . . . ?
C57 C58 O22 C61 112.6(12) . . . . ?
C59 C58 O22 C61 -59.3(16) . . . . ?
C76 C75 O23 C77 -75.6(13) . . . . ?
C74 C75 O23 C77 116.6(12) . . . . ?
C76 C71 O24 C78 -102.3(12) . . . . ?
C72 C71 O24 C78 77.1(13) . . . . ?

_refine_diff_density_max         1.875
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.120

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_cdmof1
_database_code_depnum_ccdc_archive 'CCDC 1048245'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H60 Cd3 O24'
_chemical_formula_sum            'C88 H60 Cd3 O24'
_chemical_formula_weight         1838.59

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.462(5)
_cell_length_b                   16.063(5)
_cell_length_c                   18.103(5)
_cell_angle_alpha                107.120(5)
_cell_angle_beta                 102.556(5)
_cell_angle_gamma                111.229(5)
_cell_volume                     3731(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.818
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28367
_diffrn_reflns_av_unetI/netI     0.2596
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             17923
_reflns_number_gt                5608
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17923
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.1328
_refine_ls_wR_factor_ref         0.3781
_refine_ls_wR_factor_gt          0.3375
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.003

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 0.0572(7) 0.7523(9) 0.1822(5) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.0949(9) 0.7031(11) 0.2322(5) 0.084(4) Uani 1 1 d . . . . .
C3 C 0.0372(10) 0.6085(11) 0.2196(5) 0.094(5) Uani 1 1 d . . . . .
H3 H -0.0247 0.5729 0.1767 0.113 Uiso 1 1 calc R U . . .
C4 C 0.0652(9) 0.5653(8) 0.2652(5) 0.086(4) Uani 1 1 d . . . . .
H4 H 0.0245 0.5004 0.2536 0.103 Uiso 1 1 calc R U . . .
C5 C 0.1608(8) 0.6212(11) 0.3337(5) 0.079(4) Uani 1 1 d . . . . .
C6 C 0.2175(9) 0.7162(10) 0.3457(6) 0.082(4) Uani 1 1 d . . . . .
H6 H 0.2783 0.7553 0.3897 0.098 Uiso 1 1 calc R U . . .
C7 C 0.1848(7) 0.7520(8) 0.2940(5) 0.064(3) Uani 1 1 d . . . . .
H7 H 0.2267 0.8147 0.3010 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1852(8) 0.5691(9) 0.3874(5) 0.0897(11) Uani 1 1 d . . . . .
C9 C 0.1669(8) 0.4728(8) 0.3491(5) 0.0897(11) Uani 1 1 d . . . . .
H9 H 0.1415 0.4429 0.2914 0.108 Uiso 1 1 calc R U . . .
C10 C 0.1849(8) 0.4176(9) 0.3934(5) 0.0897(11) Uani 1 1 d . . . . .
C11 C 0.2286(8) 0.4683(9) 0.4804(5) 0.0897(11) Uani 1 1 d . . . . .
C12 C 0.2487(8) 0.5677(9) 0.5202(5) 0.0897(11) Uani 1 1 d . . . . .
C13 C 0.2278(8) 0.6158(9) 0.4751(5) 0.0897(11) Uani 1 1 d . . . . .
C14 C 0.1576(8) 0.7314(8) 0.5152(5) 0.0897(11) Uani 1 1 d . . . . .
H14A H 0.1794 0.7999 0.5455 0.135 Uiso 1 1 calc R U . . .
H14B H 0.1209 0.6948 0.5410 0.135 Uiso 1 1 calc R U . . .
H14C H 0.1156 0.7108 0.4591 0.135 Uiso 1 1 calc R U . . .
C15 C 0.3259(8) 0.3948(8) 0.5217(5) 0.0897(11) Uani 1 1 d . . . . .
H15A H 0.3564 0.3910 0.5720 0.135 Uiso 1 1 calc R U . . .
H15B H 0.3746 0.4445 0.5129 0.135 Uiso 1 1 calc R U . . .
H15C H 0.2998 0.3328 0.4758 0.135 Uiso 1 1 calc R U . . .
C16 C 0.4853(8) 0.7012(9) 0.5930(5) 0.0915(12) Uani 1 1 d . . . . .
H16A H 0.5399 0.6984 0.5772 0.137 Uiso 1 1 calc R U . . .
H16B H 0.5080 0.7641 0.6366 0.137 Uiso 1 1 calc R U . . .
H16C H 0.4336 0.6913 0.5460 0.137 Uiso 1 1 calc R U . . .
C17 C 0.1600(8) 0.3209(8) 0.3479(5) 0.065(3) Uani 1 1 d G . . . .
C18 C 0.1870(9) 0.2931(8) 0.2791(5) 0.089(4) Uani 1 1 d G . . . .
H18 H 0.2291 0.3386 0.2647 0.107 Uiso 1 1 calc R U . . .
C19 C 0.1455(7) 0.1899(7) 0.2324(6) 0.057(2) Uiso 1 1 d . . . . .
H19 H 0.1606 0.1711 0.1851 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0906(6) 0.1201(7) 0.2467(5) 0.054(2) Uiso 1 1 d . . . . .
C21 C 0.0642(8) 0.1448(10) 0.3182(5) 0.094(4) Uani 1 1 d . . . . .
H21 H 0.0231 0.0980 0.3320 0.113 Uiso 1 1 calc R U . . .
C22 C 0.1070(9) 0.2492(9) 0.3673(4) 0.085(4) Uani 1 1 d . . . . .
H22 H 0.0968 0.2683 0.4171 0.102 Uiso 1 1 calc R U . . .
C23 C 0.3810(8) 0.6405(9) 0.6608(5) 0.0915(12) Uani 1 1 d . . . . .
C24 C 0.2854(8) 0.6152(9) 0.6135(5) 0.0915(12) Uani 1 1 d . . . . .
C25 C 0.2209(8) 0.6283(9) 0.6523(5) 0.0915(12) Uani 1 1 d . . . . .
C26 C 0.2529(8) 0.6692(9) 0.7394(5) 0.0915(12) Uani 1 1 d . . . . .
C27 C 0.3455(7) 0.6935(8) 0.7830(5) 0.0915(12) Uani 1 1 d . . . . .
H27 H 0.3674 0.7230 0.8405 0.110 Uiso 1 1 calc R U . . .
C28 C 0.4097(8) 0.6777(9) 0.7480(5) 0.0915(12) Uani 1 1 d . . . . .
C29 C 0.1849(7) 0.6925(9) 0.7824(4) 0.091(4) Uani 1 1 d . . . . .
C30 C 0.1354(8) 0.7436(9) 0.7613(5) 0.089(4) Uani 1 1 d . . . . .
H30 H 0.1337 0.7549 0.7136 0.107 Uiso 1 1 calc R U . . .
C31 C 0.0893(8) 0.7773(9) 0.8099(4) 0.098(5) Uani 1 1 d . . . . .
H31 H 0.0568 0.8121 0.7954 0.118 Uiso 1 1 calc R U . . .
C32 C 0.0903(8) 0.7602(9) 0.8817(4) 0.097(4) Uani 1 1 d . . . . .
C33 C 0.1292(8) 0.7002(8) 0.8979(5) 0.086(4) Uani 1 1 d . . . . .
H33 H 0.1216 0.6808 0.9406 0.104 Uiso 1 1 calc R U . . .
C34 C 0.1793(7) 0.6689(9) 0.8511(5) 0.088(4) Uani 1 1 d . . . . .
H34 H 0.2096 0.6321 0.8646 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0477(8) 0.8106(8) 0.9386(5) 0.074(4) Uani 1 1 d . . . . .
C36 C 0.5409(10) 0.6393(11) 0.8120(9) 0.132(2) Uani 1 1 d G . . . .
H36 H 0.4956 0.5738 0.7801 0.158 Uiso 1 1 calc R U . . .
C37 C 0.5174(11) 0.7073(12) 0.8013(9) 0.132(2) Uani 1 1 d . . . . .
C38 C 0.5887(10) 0.7969(12) 0.8301(9) 0.132(2) Uani 1 1 d . . . . .
H38 H 0.5774 0.8417 0.8117 0.158 Uiso 1 1 calc R U . . .
C39 C 0.6804(10) 0.8255(11) 0.8874(8) 0.132(2) Uani 1 1 d . . . . .
H39 H 0.7317 0.8883 0.9059 0.158 Uiso 1 1 calc R U . . .
C40 C 0.6952(10) 0.7600(12) 0.9169(9) 0.132(2) Uani 1 1 d . . . . .
C41 C 0.6317(10) 0.6628(12) 0.8697(9) 0.132(2) Uani 1 1 d . . . . .
H41 H 0.6483 0.6144 0.8758 0.158 Uiso 1 1 calc R U . . .
C42 C 0.0607(8) 0.5045(9) 0.5950(5) 0.0915(12) Uani 1 1 d . . . . .
H42A H -0.0054 0.4817 0.5573 0.137 Uiso 1 1 calc R U . . .
H42B H 0.0587 0.5077 0.6484 0.137 Uiso 1 1 calc R U . . .
H42C H 0.0865 0.4602 0.5741 0.137 Uiso 1 1 calc R U . . .
C43 C 0.0430(7) 0.0121(7) 0.1915(6) 0.047(2) Uiso 1 1 d . . . . .
C44 C 0.8060(8) 0.8009(8) 0.9824(6) 0.057(2) Uiso 1 1 d . . . . .
O1 O 0.0704(4) -0.0078(5) 0.1263(3) 0.0667(19) Uani 1 1 d . . . . .
O2 O 0.8671(5) 0.8748(6) 0.9968(4) 0.0632(17) Uiso 1 1 d . . . . .
O3 O 0.8081(6) 0.7398(7) 1.0097(4) 0.113(3) Uani 1 1 d . . . . .
O4 O 0.1152(6) 0.8284(7) 0.1862(4) 0.085(3) Uani 1 1 d . . . . .
O5 O -0.0103(5) -0.0530(6) 0.2052(3) 0.081(2) Uani 1 1 d . . . . .
O6 O 0.2486(5) 0.7134(6) 0.5150(3) 0.0897(11) Uani 1 1 d . . . . .
O7 O 0.0227(5) 0.7657(6) 0.9864(4) 0.094(3) Uani 1 1 d . . . . .
O8 O 0.2451(5) 0.4194(6) 0.5284(3) 0.0897(11) Uani 1 1 d . . . . .
O9 O 0.4460(5) 0.6236(6) 0.6226(3) 0.0915(12) Uani 1 1 d . . . . .
O10 O -0.0355(5) 0.7031(6) 0.1356(4) 0.100(3) Uani 1 1 d . . . . .
O11 O 0.0420(6) 0.8816(6) 0.9379(3) 0.097(3) Uani 1 1 d . . . . .
O12 O 0.1234(5) 0.5996(7) 0.6028(3) 0.0915(12) Uani 1 1 d . . . . .
Cd1 Cd -0.02357(6) 0.82320(6) 0.08777(3) 0.0791(4) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 1.0000 1.0000 0.2490(18) Uani 1 2 d S . P . .


_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 O4 1.196(11) . ?
C1 O10 1.285(11) . ?
C1 C2 1.519(13) . ?
C1 Cd1 2.651(9) . ?
C2 C7 1.347(13) . ?
C2 C3 1.373(16) . ?
C3 C4 1.323(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.455(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(15) . ?
C5 C8 1.529(14) . ?
C6 C7 1.337(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.385(14) . ?
C8 C13 1.415(11) . ?
C9 C10 1.417(13) . ?
C9 H9 0.9300 . ?
C10 C17 1.385(14) . ?
C10 C11 1.409(11) . ?
C11 O8 1.373(11) . ?
C11 C12 1.426(15) . ?
C12 C13 1.344(13) . ?
C12 C24 1.506(11) . ?
C13 O6 1.396(12) . ?
C14 O6 1.536(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O8 1.458(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O9 1.482(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.342(14) . ?
C17 C18 1.400(12) . ?
C18 C19 1.429(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.273(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.429(12) . ?
C20 C43 1.512(13) . ?
C21 C22 1.450(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.375(12) . ?
C23 O9 1.397(10) . ?
C23 C28 1.412(11) . ?
C24 C25 1.380(12) . ?
C25 O12 1.398(10) . ?
C25 C26 1.406(11) . ?
C26 C27 1.322(12) . ?
C26 C29 1.523(12) . ?
C27 C28 1.346(12) . ?
C27 H27 0.9300 . ?
C28 C37 1.547(15) . ?
C29 C30 1.385(11) . ?
C29 C34 1.414(13) . ?
C30 C31 1.359(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(12) . ?
C32 C35 1.529(11) . ?
C33 C34 1.375(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O11 1.181(11) . ?
C35 O7 1.314(12) . ?
C36 C37 1.319(16) . ?
C36 C41 1.398(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.311(18) . ?
C38 C39 1.380(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(19) . ?
C40 C44 1.617(15) . ?
C41 H41 0.9300 . ?
C42 O12 1.425(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O5 1.204(10) . ?
C43 O1 1.330(10) . ?
C43 Cd1 2.708(10) 1_545 ?
C44 O2 1.126(10) . ?
C44 O3 1.229(11) . ?
C44 Cd1 2.727(9) 1_656 ?
O1 Cd1 2.356(7) 1_545 ?
O1 Cd2 2.369(5) 1_544 ?
O2 Cd2 2.271(8) 1_655 ?
O2 Cd1 2.621(6) 1_656 ?
O3 Cd1 2.308(8) 1_656 ?
O4 Cd1 2.430(7) . ?
O5 Cd1 2.354(6) 1_545 ?
O7 Cd1 2.187(6) 1_556 ?
O10 Cd1 2.303(8) . ?
O11 Cd2 2.292(5) . ?
Cd1 O7 2.187(6) 1_554 ?
Cd1 O3 2.308(8) 1_454 ?
Cd1 O5 2.354(6) 1_565 ?
Cd1 O1 2.356(7) 1_565 ?
Cd1 O2 2.621(6) 1_454 ?
Cd1 C43 2.708(10) 1_565 ?
Cd1 C44 2.727(10) 1_454 ?
Cd2 O2 2.271(8) 2_677 ?
Cd2 O2 2.271(8) 1_455 ?
Cd2 O11 2.292(5) 2_577 ?
Cd2 O1 2.369(5) 2_566 ?
Cd2 O1 2.369(5) 1_566 ?

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
O4 C1 O10 126.5(10) . . ?
O4 C1 C2 118.7(9) . . ?
O10 C1 C2 114.7(11) . . ?
O4 C1 Cd1 66.2(6) . . ?
O10 C1 Cd1 60.3(5) . . ?
C2 C1 Cd1 174.9(9) . . ?
C7 C2 C3 116.7(9) . . ?
C7 C2 C1 121.5(12) . . ?
C3 C2 C1 121.7(9) . . ?
C4 C3 C2 123.4(11) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 118.7(12) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 117.1(9) . . ?
C6 C5 C8 126.9(9) . . ?
C4 C5 C8 115.9(12) . . ?
C7 C6 C5 119.8(11) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 124.2(12) . . ?
C6 C7 H7 117.9 . . ?
C2 C7 H7 117.9 . . ?
C9 C8 C13 118.3(9) . . ?
C9 C8 C5 119.0(8) . . ?
C13 C8 C5 122.7(10) . . ?
C8 C9 C10 123.3(8) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C17 C10 C11 126.4(9) . . ?
C17 C10 C9 117.7(8) . . ?
C11 C10 C9 115.9(10) . . ?
O8 C11 C10 119.8(10) . . ?
O8 C11 C12 119.0(7) . . ?
C10 C11 C12 121.0(9) . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 C24 120.5(9) . . ?
C11 C12 C24 118.9(9) . . ?
C12 C13 O6 119.7(8) . . ?
C12 C13 C8 121.0(10) . . ?
O6 C13 C8 119.3(9) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 C15 H15A 109.5 . . ?
O8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 H16A 109.5 . . ?
O9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C10 121.0(9) . . ?
C22 C17 C18 117.1(9) . . ?
C10 C17 C18 121.9(11) . . ?
C17 C18 C19 115.2(11) . . ?
C17 C18 H18 122.4 . . ?
C19 C18 H18 122.3 . . ?
C20 C19 C18 128.9(9) . . ?
C20 C19 H19 115.5 . . ?
C18 C19 H19 115.5 . . ?
C19 C20 C21 117.9(10) . . ?
C19 C20 C43 126.3(9) . . ?
C21 C20 C43 115.7(9) . . ?
C20 C21 C22 114.2(11) . . ?
C20 C21 H21 122.9 . . ?
C22 C21 H21 122.9 . . ?
C17 C22 C21 126.2(8) . . ?
C17 C22 H22 116.9 . . ?
C21 C22 H22 116.9 . . ?
C24 C23 O9 120.2(7) . . ?
C24 C23 C28 118.8(8) . . ?
O9 C23 C28 120.8(8) . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 C12 120.8(8) . . ?
C25 C24 C12 119.7(8) . . ?
C24 C25 O12 118.2(7) . . ?
C24 C25 C26 120.5(8) . . ?
O12 C25 C26 121.3(8) . . ?
C27 C26 C25 118.6(8) . . ?
C27 C26 C29 120.7(7) . . ?
C25 C26 C29 120.5(8) . . ?
C26 C27 C28 123.1(8) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C23 119.5(8) . . ?
C27 C28 C37 121.4(9) . . ?
C23 C28 C37 118.9(9) . . ?
C30 C29 C34 118.8(7) . . ?
C30 C29 C26 122.3(9) . . ?
C34 C29 C26 118.6(7) . . ?
C31 C30 C29 120.3(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.7(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.3(8) . . ?
C33 C32 C35 123.1(9) . . ?
C31 C32 C35 117.6(8) . . ?
C32 C33 C34 120.1(10) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.1(8) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
O11 C35 O7 127.4(8) . . ?
O11 C35 C32 121.4(11) . . ?
O7 C35 C32 111.3(9) . . ?
C37 C36 C41 122.0(15) . . ?
C37 C36 H36 119.0 . . ?
C41 C36 H36 119.0 . . ?
C38 C37 C36 118.5(12) . . ?
C38 C37 C28 121.6(11) . . ?
C36 C37 C28 119.5(15) . . ?
C37 C38 C39 120.7(13) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.3(15) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 117.0(12) . . ?
C41 C40 C44 124.0(10) . . ?
C39 C40 C44 114.9(13) . . ?
C40 C41 C36 117.2(12) . . ?
C40 C41 H41 121.4 . . ?
C36 C41 H41 121.4 . . ?
O12 C42 H42A 109.5 . . ?
O12 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O12 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 O1 120.6(9) . . ?
O5 C43 C20 125.5(8) . . ?
O1 C43 C20 113.7(8) . . ?
O5 C43 Cd1 60.2(5) . 1_545 ?
O1 C43 Cd1 60.5(5) . 1_545 ?
C20 C43 Cd1 173.5(7) . 1_545 ?
O2 C44 O3 129.8(10) . . ?
O2 C44 C40 121.1(10) . . ?
O3 C44 C40 109.1(11) . . ?
O2 C44 Cd1 72.6(6) . 1_656 ?
O3 C44 Cd1 57.3(6) . 1_656 ?
C40 C44 Cd1 165.9(9) . 1_656 ?
C43 O1 Cd1 90.1(6) . 1_545 ?
C43 O1 Cd2 125.1(5) . 1_544 ?
Cd1 O1 Cd2 98.8(2) 1_545 1_544 ?
C44 O2 Cd2 164.9(6) . 1_655 ?
C44 O2 Cd1 83.2(6) . 1_656 ?
Cd2 O2 Cd1 94.1(2) 1_655 1_656 ?
C44 O3 Cd1 96.1(7) . 1_656 ?
C1 O4 Cd1 87.0(6) . . ?
C43 O5 Cd1 93.5(5) . 1_545 ?
C13 O6 C14 115.6(8) . . ?
C35 O7 Cd1 123.4(6) . 1_556 ?
C11 O8 C15 112.2(8) . . ?
C23 O9 C16 108.8(7) . . ?
C1 O10 Cd1 90.7(7) . . ?
C35 O11 Cd2 144.1(7) . . ?
C25 O12 C42 108.7(8) . . ?
O7 Cd1 O10 95.9(3) 1_554 . ?
O7 Cd1 O3 95.5(3) 1_554 1_454 ?
O10 Cd1 O3 91.0(3) . 1_454 ?
O7 Cd1 O5 154.2(3) 1_554 1_565 ?
O10 Cd1 O5 100.8(3) . 1_565 ?
O3 Cd1 O5 103.8(3) 1_454 1_565 ?
O7 Cd1 O1 99.4(3) 1_554 1_565 ?
O10 Cd1 O1 141.5(2) . 1_565 ?
O3 Cd1 O1 122.2(3) 1_454 1_565 ?
O5 Cd1 O1 55.8(2) 1_565 1_565 ?
O7 Cd1 O4 90.1(2) 1_554 . ?
O10 Cd1 O4 55.8(3) . . ?
O3 Cd1 O4 146.7(3) 1_454 . ?
O5 Cd1 O4 83.2(2) 1_565 . ?
O1 Cd1 O4 88.9(3) 1_565 . ?
O7 Cd1 O2 91.5(2) 1_554 1_454 ?
O10 Cd1 O2 141.7(2) . 1_454 ?
O3 Cd1 O2 50.8(3) 1_454 1_454 ?
O5 Cd1 O2 87.6(2) 1_565 1_454 ?
O1 Cd1 O2 73.1(2) 1_565 1_454 ?
O4 Cd1 O2 162.0(3) . 1_454 ?
O7 Cd1 C1 93.9(3) 1_554 . ?
O10 Cd1 C1 29.0(3) . . ?
O3 Cd1 C1 120.0(3) 1_454 . ?
O5 Cd1 C1 91.2(3) 1_565 . ?
O1 Cd1 C1 114.3(3) 1_565 . ?
O4 Cd1 C1 26.8(2) . . ?
O2 Cd1 C1 169.8(3) 1_454 . ?
O7 Cd1 C43 128.5(3) 1_554 1_565 ?
O10 Cd1 C43 122.2(3) . 1_565 ?
O3 Cd1 C43 115.2(3) 1_454 1_565 ?
O5 Cd1 C43 26.3(2) 1_565 1_565 ?
O1 Cd1 C43 29.4(2) 1_565 1_565 ?
O4 Cd1 C43 85.6(3) . 1_565 ?
O2 Cd1 C43 79.4(2) 1_454 1_565 ?
C1 Cd1 C43 103.7(3) . 1_565 ?
O7 Cd1 C44 92.9(2) 1_554 1_454 ?
O10 Cd1 C44 117.6(3) . 1_454 ?
O3 Cd1 C44 26.6(3) 1_454 1_454 ?
O5 Cd1 C44 96.6(2) 1_565 1_454 ?
O1 Cd1 C44 96.7(3) 1_565 1_454 ?
O4 Cd1 C44 173.1(3) . 1_454 ?
O2 Cd1 C44 24.2(2) 1_454 1_454 ?
C1 Cd1 C44 146.5(4) . 1_454 ?
C43 Cd1 C44 97.4(3) 1_565 1_454 ?
O2 Cd2 O2 180.0 2_677 1_455 ?
O2 Cd2 O11 85.4(3) 2_677 2_577 ?
O2 Cd2 O11 94.6(3) 1_455 2_577 ?
O2 Cd2 O11 94.6(3) 2_677 . ?
O2 Cd2 O11 85.4(3) 1_455 . ?
O11 Cd2 O11 180.0 2_577 . ?
O2 Cd2 O1 79.6(2) 2_677 2_566 ?
O2 Cd2 O1 100.4(2) 1_455 2_566 ?
O11 Cd2 O1 86.47(18) 2_577 2_566 ?
O11 Cd2 O1 93.54(18) . 2_566 ?
O2 Cd2 O1 100.4(2) 2_677 1_566 ?
O2 Cd2 O1 79.6(2) 1_455 1_566 ?
O11 Cd2 O1 93.53(18) 2_577 1_566 ?
O11 Cd2 O1 86.46(18) . 1_566 ?
O1 Cd2 O1 180.0 2_566 1_566 ?

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
O4 C1 C2 C7 15.3(14) . . . . ?
O10 C1 C2 C7 -168.4(8) . . . . ?
O4 C1 C2 C3 -168.2(10) . . . . ?
O10 C1 C2 C3 8.1(13) . . . . ?
C7 C2 C3 C4 0.9(15) . . . . ?
C1 C2 C3 C4 -175.7(8) . . . . ?
C2 C3 C4 C5 1.6(15) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C3 C4 C5 C8 176.0(8) . . . . ?
C4 C5 C6 C7 -1.8(14) . . . . ?
C8 C5 C6 C7 -178.6(8) . . . . ?
C5 C6 C7 C2 4.7(15) . . . . ?
C3 C2 C7 C6 -4.2(14) . . . . ?
C1 C2 C7 C6 172.4(8) . . . . ?
C6 C5 C8 C9 -138.5(11) . . . . ?
C4 C5 C8 C9 44.6(13) . . . . ?
C6 C5 C8 C13 40.2(16) . . . . ?
C4 C5 C8 C13 -136.7(11) . . . . ?
C13 C8 C9 C10 2.7(18) . . . . ?
C5 C8 C9 C10 -178.6(10) . . . . ?
C8 C9 C10 C17 177.6(11) . . . . ?
C8 C9 C10 C11 -3.5(17) . . . . ?
C17 C10 C11 O8 -3.8(18) . . . . ?
C9 C10 C11 O8 177.4(9) . . . . ?
C17 C10 C11 C12 -178.5(11) . . . . ?
C9 C10 C11 C12 2.7(16) . . . . ?
O8 C11 C12 C13 -176.0(10) . . . . ?
C10 C11 C12 C13 -1.2(18) . . . . ?
O8 C11 C12 C24 -1.1(16) . . . . ?
C10 C11 C12 C24 173.6(10) . . . . ?
C11 C12 C13 O6 -179.5(10) . . . . ?
C24 C12 C13 O6 5.7(17) . . . . ?
C11 C12 C13 C8 0.3(18) . . . . ?
C24 C12 C13 C8 -174.5(11) . . . . ?
C9 C8 C13 C12 -1.0(18) . . . . ?
C5 C8 C13 C12 -179.7(10) . . . . ?
C9 C8 C13 O6 178.8(10) . . . . ?
C5 C8 C13 O6 0.2(17) . . . . ?
C11 C10 C17 C22 49.7(16) . . . . ?
C9 C10 C17 C22 -131.6(10) . . . . ?
C11 C10 C17 C18 -131.5(12) . . . . ?
C9 C10 C17 C18 47.2(14) . . . . ?
C22 C17 C18 C19 6.4(12) . . . . ?
C10 C17 C18 C19 -172.5(8) . . . . ?
C17 C18 C19 C20 -3.0(14) . . . . ?
C18 C19 C20 C21 0.5(14) . . . . ?
C18 C19 C20 C43 175.5(9) . . . . ?
C19 C20 C21 C22 -1.5(11) . . . . ?
C43 C20 C21 C22 -177.0(7) . . . . ?
C10 C17 C22 C21 170.5(8) . . . . ?
C18 C17 C22 C21 -8.3(13) . . . . ?
C20 C21 C22 C17 5.8(13) . . . . ?
O9 C23 C24 C25 177.0(11) . . . . ?
C28 C23 C24 C25 1(2) . . . . ?
O9 C23 C24 C12 0.8(19) . . . . ?
C28 C23 C24 C12 -175.1(12) . . . . ?
C13 C12 C24 C23 -112.4(13) . . . . ?
C11 C12 C24 C23 72.7(17) . . . . ?
C13 C12 C24 C25 71.4(17) . . . . ?
C11 C12 C24 C25 -103.5(13) . . . . ?
C23 C24 C25 O12 -178.4(11) . . . . ?
C12 C24 C25 O12 -2.1(18) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C12 C24 C25 C26 177.7(11) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
O12 C25 C26 C27 179.0(11) . . . . ?
C24 C25 C26 C29 174.2(12) . . . . ?
O12 C25 C26 C29 -6.0(19) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C29 C26 C27 C28 -177.6(12) . . . . ?
C26 C27 C28 C23 5(2) . . . . ?
C26 C27 C28 C37 -179.9(13) . . . . ?
C24 C23 C28 C27 -4(2) . . . . ?
O9 C23 C28 C27 179.8(11) . . . . ?
C24 C23 C28 C37 -179.4(12) . . . . ?
O9 C23 C28 C37 4.8(19) . . . . ?
C27 C26 C29 C30 126.4(13) . . . . ?
C25 C26 C29 C30 -48.5(18) . . . . ?
C27 C26 C29 C34 -47.8(18) . . . . ?
C25 C26 C29 C34 137.3(12) . . . . ?
C34 C29 C30 C31 5.4(18) . . . . ?
C26 C29 C30 C31 -168.8(11) . . . . ?
C29 C30 C31 C32 -0.6(19) . . . . ?
C30 C31 C32 C33 -6.8(19) . . . . ?
C30 C31 C32 C35 172.9(11) . . . . ?
C31 C32 C33 C34 9.3(18) . . . . ?
C35 C32 C33 C34 -170.4(11) . . . . ?
C32 C33 C34 C29 -4.5(17) . . . . ?
C30 C29 C34 C33 -2.9(17) . . . . ?
C26 C29 C34 C33 171.5(11) . . . . ?
C33 C32 C35 O11 157.5(11) . . . . ?
C31 C32 C35 O11 -22.2(16) . . . . ?
C33 C32 C35 O7 -21.1(15) . . . . ?
C31 C32 C35 O7 159.1(10) . . . . ?
C41 C36 C37 C38 17(3) . . . . ?
C41 C36 C37 C28 -169.5(12) . . . . ?
C27 C28 C37 C38 -83(2) . . . . ?
C23 C28 C37 C38 91.8(19) . . . . ?
C27 C28 C37 C36 103.3(17) . . . . ?
C23 C28 C37 C36 -81.7(19) . . . . ?
C36 C37 C38 C39 -16(3) . . . . ?
C28 C37 C38 C39 170.4(12) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
C38 C39 C40 C41 21(2) . . . . ?
C38 C39 C40 C44 178.9(12) . . . . ?
C39 C40 C41 C36 -20(2) . . . . ?
C44 C40 C41 C36 -175.9(12) . . . . ?
C37 C36 C41 C40 2(3) . . . . ?
C19 C20 C43 O5 -178.6(9) . . . . ?
C21 C20 C43 O5 -3.6(13) . . . . ?
C19 C20 C43 O1 5.7(12) . . . . ?
C21 C20 C43 O1 -179.2(7) . . . . ?
C41 C40 C44 O2 150.7(15) . . . . ?
C39 C40 C44 O2 -5.8(18) . . . . ?
C41 C40 C44 O3 -29.3(19) . . . . ?
C39 C40 C44 O3 174.3(11) . . . . ?
C41 C40 C44 Cd1 -15(4) . . . 1_656 ?
C39 C40 C44 Cd1 -171(2) . . . 1_656 ?
O5 C43 O1 Cd1 0.7(8) . . . 1_545 ?
C20 C43 O1 Cd1 176.6(6) . . . 1_545 ?
O5 C43 O1 Cd2 101.6(9) . . . 1_544 ?
C20 C43 O1 Cd2 -82.5(8) . . . 1_544 ?
Cd1 C43 O1 Cd2 100.9(5) 1_545 . . 1_544 ?
O3 C44 O2 Cd2 84(3) . . . 1_655 ?
C40 C44 O2 Cd2 -96(3) . . . 1_655 ?
Cd1 C44 O2 Cd2 81(3) 1_656 . . 1_655 ?
O3 C44 O2 Cd1 3.7(10) . . . 1_656 ?
C40 C44 O2 Cd1 -176.3(10) . . . 1_656 ?
O2 C44 O3 Cd1 -4.2(12) . . . 1_656 ?
C40 C44 O3 Cd1 175.8(7) . . . 1_656 ?
O10 C1 O4 Cd1 2.9(10) . . . . ?
C2 C1 O4 Cd1 178.7(7) . . . . ?
O1 C43 O5 Cd1 -0.7(8) . . . 1_545 ?
C20 C43 O5 Cd1 -176.1(8) . . . 1_545 ?
C12 C13 O6 C14 -107.3(11) . . . . ?
C8 C13 O6 C14 72.9(13) . . . . ?
O11 C35 O7 Cd1 -6.5(14) . . . 1_556 ?
C32 C35 O7 Cd1 172.0(6) . . . 1_556 ?
C10 C11 O8 C15 71.5(12) . . . . ?
C12 C11 O8 C15 -113.6(10) . . . . ?
C24 C23 O9 C16 78.6(14) . . . . ?
C28 C23 O9 C16 -105.7(12) . . . . ?
O4 C1 O10 Cd1 -3.1(11) . . . . ?
C2 C1 O10 Cd1 -179.0(6) . . . . ?
O7 C35 O11 Cd2 2.6(19) . . . . ?
C32 C35 O11 Cd2 -175.7(7) . . . . ?
C24 C25 O12 C42 97.4(12) . . . . ?
C26 C25 O12 C42 -82.4(13) . . . . ?

_refine_diff_density_max         2.421
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.171

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_cdmof2
_database_code_depnum_ccdc_archive 'CCDC 1048246'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H60 Cd3  O24 '
_chemical_formula_sum            'C88 H60 Cd3  O24 '
_chemical_formula_weight         1838.59

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.277(2)
_cell_length_b                   16.131(2)
_cell_length_c                   17.297(3)
_cell_angle_alpha                67.016(3)
_cell_angle_beta                 81.847(3)
_cell_angle_gamma                62.703(2)
_cell_volume                     3483.6(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21432
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             15202
_reflns_number_gt                6762
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'

_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)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15202
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.036
_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 1.6896(5) 0.2131(6) -0.1196(4) 0.070(2) Uani 1 1 d . . . . .
C2 C 1.5987(4) 0.2724(5) -0.0990(4) 0.0601(18) Uani 1 1 d . . . . .
H2 H 1.5932 0.2905 -0.0530 0.072 Uiso 1 1 calc R U . . .
C3 C 1.5167(5) 0.3049(5) -0.1453(4) 0.0590(18) Uani 1 1 d . . . . .
H3 H 1.4554 0.3428 -0.1291 0.071 Uiso 1 1 calc R U . . .
C4 C 1.5219(4) 0.2832(5) -0.2155(3) 0.0569(18) Uani 1 1 d . . . . .
C5 C 1.6143(6) 0.2327(9) -0.2390(4) 0.127(4) Uani 1 1 d . . . . .
H5 H 1.6210 0.2235 -0.2897 0.152 Uiso 1 1 calc R U . . .
C6 C 1.6979(5) 0.1950(8) -0.1907(4) 0.112(4) Uani 1 1 d . . . . .
H6 H 1.7595 0.1574 -0.2069 0.134 Uiso 1 1 calc R U . . .
C7 C 1.4306(5) 0.3109(5) -0.2624(4) 0.0664(6) Uani 1 1 d . . . . .
C8 C 1.4148(5) 0.3576(5) -0.3482(4) 0.0664(6) Uani 1 1 d . . . . .
C9 C 1.3304(5) 0.3765(5) -0.3874(4) 0.0664(6) Uani 1 1 d . . . . .
C10 C 1.2587(5) 0.3526(5) -0.3387(4) 0.0664(6) Uani 1 1 d . . . . .
C11 C 1.2719(5) 0.3076(5) -0.2504(4) 0.0664(6) Uani 1 1 d . . . . .
C12 C 1.3571(5) 0.2879(5) -0.2158(4) 0.0664(6) Uani 1 1 d . . . . .
H12 H 1.3668 0.2574 -0.1576 0.080 Uiso 1 1 calc R U . . .
C13 C 1.1971(4) 0.2862(5) -0.1939(3) 0.0523(16) Uani 1 1 d . . . . .
C14 C 1.1037(5) 0.3614(5) -0.1916(4) 0.071(2) Uani 1 1 d . . . . .
H14 H 1.0857 0.4263 -0.2307 0.085 Uiso 1 1 calc R U . . .
C15 C 1.0361(5) 0.3421(6) -0.1324(4) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.9752 0.3940 -0.1306 0.090 Uiso 1 1 calc R U . . .
C16 C 1.0607(5) 0.2460(5) -0.0772(4) 0.0569(17) Uani 1 1 d . . . . .
C17 C 1.1512(5) 0.1687(5) -0.0813(4) 0.0633(19) Uani 1 1 d . . . . .
H17 H 1.1666 0.1025 -0.0467 0.076 Uiso 1 1 calc R U . . .
C18 C 1.2182(5) 0.1917(5) -0.1379(4) 0.0654(19) Uani 1 1 d . . . . .
H18 H 1.2804 0.1402 -0.1375 0.079 Uiso 1 1 calc R U . . .
C19 C 1.3170(4) 0.4235(4) -0.4821(3) 0.0484(15) Uani 1 1 d . . . . .
C20 C 1.3830(4) 0.3734(4) -0.5308(4) 0.0514(16) Uani 1 1 d . . . . .
C21 C 1.3758(4) 0.4204(5) -0.6192(3) 0.0535(17) Uani 1 1 d . . . . .
C22 C 1.3006(4) 0.5150(4) -0.6550(4) 0.0584(18) Uani 1 1 d . . . . .
H22 H 1.2948 0.5455 -0.7133 0.070 Uiso 1 1 calc R U . . .
C23 C 1.2324(4) 0.5675(4) -0.6082(3) 0.0522(16) Uani 1 1 d . . . . .
C24 C 1.2425(4) 0.5194(5) -0.5207(3) 0.0524(16) Uani 1 1 d . . . . .
C25 C 1.4554(4) 0.3742(5) -0.6726(4) 0.0561(17) Uani 1 1 d . . . . .
C26 C 1.4930(5) 0.2737(5) -0.6624(4) 0.0608(18) Uani 1 1 d . . . . .
H26 H 1.4663 0.2331 -0.6239 0.073 Uiso 1 1 calc R U . . .
C27 C 1.5707(5) 0.2345(5) -0.7102(4) 0.0655(19) Uani 1 1 d . . . . .
H27 H 1.5977 0.1668 -0.7019 0.079 Uiso 1 1 calc R U . . .
C28 C 1.6090(4) 0.2968(5) -0.7713(4) 0.0590(18) Uani 1 1 d . . . . .
C29 C 1.5642(5) 0.3972(5) -0.7852(4) 0.066(2) Uani 1 1 d . . . . .
H29 H 1.5854 0.4400 -0.8278 0.079 Uiso 1 1 calc R U . . .
C30 C 1.4885(6) 0.4355(5) -0.7374(4) 0.074(2) Uani 1 1 d . . . . .
H30 H 1.4586 0.5041 -0.7487 0.089 Uiso 1 1 calc R U . . .
C31 C 1.4989(5) 0.4489(5) -0.3937(4) 0.0664(6) Uani 1 1 d . . . . .
H31A H 1.5059 0.4369 -0.3355 0.100 Uiso 1 1 calc R U . . .
H31B H 1.4445 0.5132 -0.4200 0.100 Uiso 1 1 calc R U . . .
H31C H 1.5583 0.4480 -0.4211 0.100 Uiso 1 1 calc R U . . .
C32 C 1.1613(5) 0.2877(5) -0.3711(4) 0.0664(6) Uani 1 1 d . . . . .
H32A H 1.1158 0.3071 -0.4150 0.100 Uiso 1 1 calc R U . . .
H32B H 1.1356 0.2636 -0.3174 0.100 Uiso 1 1 calc R U . . .
H32C H 1.2236 0.2355 -0.3762 0.100 Uiso 1 1 calc R U . . .
C33 C 1.0779(5) 0.5966(6) -0.4772(4) 0.088(3) Uani 1 1 d . . . . .
H33A H 1.0467 0.6018 -0.4260 0.133 Uiso 1 1 calc R U . . .
H33B H 1.0709 0.5463 -0.4888 0.133 Uiso 1 1 calc R U . . .
H33C H 1.0475 0.6601 -0.5227 0.133 Uiso 1 1 calc R U . . .
C34 C 1.4338(7) 0.2022(6) -0.4515(5) 0.106(3) Uani 1 1 d . . . . .
H34A H 1.4628 0.1540 -0.4783 0.159 Uiso 1 1 calc R U . . .
H34B H 1.3633 0.2286 -0.4545 0.159 Uiso 1 1 calc R U . . .
H34C H 1.4569 0.1701 -0.3936 0.159 Uiso 1 1 calc R U . . .
C35 C 1.7814(4) 0.1696(5) -0.0602(4) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.9913(6) 0.2219(7) -0.0144(4) 0.066(2) Uani 1 1 d . . . . .
C37 C 1.0330(4) 0.8686(5) -0.7515(3) 0.0502(17) Uani 1 1 d . . . . .
C38 C 1.0835(5) 0.8501(5) -0.6806(4) 0.0605(18) Uani 1 1 d . . . . .
H38 H 1.0765 0.9025 -0.6661 0.073 Uiso 1 1 calc R U . . .
C39 C 1.1447(5) 0.7507(5) -0.6325(3) 0.070(2) Uani 1 1 d . . . . .
H39 H 1.1767 0.7370 -0.5840 0.084 Uiso 1 1 calc R U . . .
C40 C 1.1597(5) 0.6704(5) -0.6550(3) 0.0511(16) Uani 1 1 d . . . . .
C41 C 1.1071(5) 0.6932(5) -0.7246(4) 0.0573(17) Uani 1 1 d . . . . .
H41 H 1.1147 0.6415 -0.7404 0.069 Uiso 1 1 calc R U . . .
C42 C 1.0425(5) 0.7920(5) -0.7723(4) 0.0584(18) Uani 1 1 d . . . . .
H42 H 1.0062 0.8052 -0.8181 0.070 Uiso 1 1 calc R U . . .
C43 C 1.6971(6) 0.2499(6) -0.8182(4) 0.073(2) Uani 1 1 d . . . . .
C44 C 0.9682(4) 0.9754(5) -0.8076(3) 0.0549(19) Uani 1 1 d . . . . .
O1 O 1.4833(3) 0.3827(3) -0.3993(3) 0.0664(6) Uani 1 1 d . . . . .
O2 O 1.1746(3) 0.3729(3) -0.3780(2) 0.0664(6) Uani 1 1 d . . . . .
O3 O 1.1820(3) 0.5687(3) -0.4685(2) 0.0617(12) Uani 1 1 d . . . . .
O4 O 1.4610(3) 0.2814(3) -0.4927(2) 0.0627(13) Uani 1 1 d . . . . .
O5 O 1.8532(3) 0.0932(4) -0.0678(2) 0.0808(16) Uani 1 1 d . . . . .
O6 O 1.7718(4) 0.2131(4) -0.0116(3) 0.0728(14) Uani 1 1 d . . . . .
O7 O 1.7275(4) 0.1635(4) -0.8130(4) 0.099(2) Uani 1 1 d . . . . .
O8 O 1.7376(4) 0.3034(4) -0.8630(3) 0.0953(19) Uani 1 1 d . . . . .
O9 O 0.9262(3) 0.9911(3) -0.87305(19) 0.0547(12) Uani 1 1 d . . . . .
O10 O 1.0024(3) 0.1322(4) 0.0202(3) 0.0696(14) Uani 1 1 d . . . . .
O11 O 0.9217(4) 0.2910(4) 0.0068(3) 0.0828(16) Uani 1 1 d . . . . .
O23 O 0.9600(3) 1.0481(3) -0.7872(2) 0.0650(13) Uani 1 1 d . . . . .
Cd1 Cd 2.0000 0.0000 0.0000 0.0552(2) Uani 1 2 d S . P . .
Cd2 Cd 0.85782(3) 1.17566(4) -0.90102(3) 0.0619(2) 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 C6 1.349(10) . ?
C1 C2 1.370(9) . ?
C1 C35 1.567(9) . ?
C2 C3 1.357(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(10) . ?
C4 C7 1.507(9) . ?
C5 C6 1.376(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.375(8) . ?
C7 C12 1.393(9) . ?
C8 O1 1.375(7) . ?
C8 C9 1.393(9) . ?
C9 C10 1.389(9) . ?
C9 C19 1.510(8) . ?
C10 O2 1.381(8) . ?
C10 C11 1.411(8) . ?
C11 C12 1.358(9) . ?
C11 C13 1.470(8) . ?
C12 H12 0.9300 . ?
C13 C18 1.360(8) . ?
C13 C14 1.394(9) . ?
C14 C15 1.400(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(9) . ?
C16 C36 1.475(9) . ?
C17 C18 1.387(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(8) . ?
C19 C24 1.389(8) . ?
C20 O4 1.376(6) . ?
C20 C21 1.410(8) . ?
C21 C22 1.374(8) . ?
C21 C25 1.510(8) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(7) . ?
C23 C40 1.470(8) . ?
C24 O3 1.396(7) . ?
C25 C30 1.386(8) . ?
C25 C26 1.393(9) . ?
C26 C27 1.391(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.417(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(9) . ?
C28 C43 1.509(9) . ?
C29 C30 1.369(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O1 1.235(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O2 1.437(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O3 1.452(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O4 1.417(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O6 1.246(8) . ?
C35 O5 1.259(8) . ?
C36 O10 1.267(8) . ?
C36 O11 1.277(9) . ?
C37 C42 1.357(9) . ?
C37 C38 1.401(8) . ?
C37 C44 1.514(8) . ?
C38 C39 1.393(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(8) . ?
C41 C42 1.399(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O7 1.219(9) . ?
C43 O8 1.248(8) . ?
C43 Cd2 2.676(7) 1_645 ?
C44 O9 1.262(8) . ?
C44 O23 1.299(8) . ?
C44 Cd2 2.755(6) . ?
O5 Cd1 2.223(4) . ?
O6 Cd2 2.198(5) 1_646 ?
O7 Cd2 2.363(5) 1_645 ?
O8 Cd2 2.301(5) 1_645 ?
O9 Cd1 2.305(3) 1_464 ?
O9 Cd2 2.521(4) . ?
O10 Cd1 2.309(6) 1_455 ?
O10 Cd2 2.387(4) 1_546 ?
O11 Cd2 2.422(5) 1_546 ?
O23 Cd2 2.304(4) . ?
Cd1 O5 2.223(4) 2_955 ?
Cd1 O9 2.305(3) 2_864 ?
Cd1 O9 2.305(3) 1_646 ?
Cd1 O10 2.309(6) 2_855 ?
Cd1 O10 2.309(6) 1_655 ?
Cd2 O6 2.198(5) 1_464 ?
Cd2 O8 2.301(5) 1_465 ?
Cd2 O7 2.363(5) 1_465 ?
Cd2 O10 2.387(4) 1_564 ?
Cd2 O11 2.422(5) 1_564 ?
Cd2 C43 2.676(7) 1_465 ?

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
C6 C1 C2 119.3(6) . . ?
C6 C1 C35 121.8(6) . . ?
C2 C1 C35 118.9(6) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 116.2(6) . . ?
C5 C4 C7 122.0(7) . . ?
C3 C4 C7 121.8(6) . . ?
C4 C5 C6 122.7(7) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 119.2(7) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C12 117.7(6) . . ?
C8 C7 C4 124.4(6) . . ?
C12 C7 C4 117.9(5) . . ?
O1 C8 C7 121.8(6) . . ?
O1 C8 C9 117.2(5) . . ?
C7 C8 C9 121.0(6) . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 C19 120.6(6) . . ?
C8 C9 C19 119.9(6) . . ?
O2 C10 C9 119.1(5) . . ?
O2 C10 C11 120.5(6) . . ?
C9 C10 C11 120.4(6) . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 C13 118.4(6) . . ?
C10 C11 C13 124.0(6) . . ?
C11 C12 C7 123.7(6) . . ?
C11 C12 H12 118.1 . . ?
C7 C12 H12 118.1 . . ?
C18 C13 C14 116.7(6) . . ?
C18 C13 C11 120.9(6) . . ?
C14 C13 C11 122.3(6) . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 C36 121.1(7) . . ?
C17 C16 C36 119.0(6) . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C13 C18 C17 122.9(6) . . ?
C13 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 C9 120.0(5) . . ?
C24 C19 C9 120.2(6) . . ?
O4 C20 C19 119.8(5) . . ?
O4 C20 C21 119.7(5) . . ?
C19 C20 C21 120.2(5) . . ?
C22 C21 C20 118.3(6) . . ?
C22 C21 C25 120.2(5) . . ?
C20 C21 C25 121.0(5) . . ?
C21 C22 C23 123.1(6) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 117.1(5) . . ?
C22 C23 C40 117.0(5) . . ?
C24 C23 C40 125.8(6) . . ?
C19 C24 O3 117.3(5) . . ?
C19 C24 C23 121.4(6) . . ?
O3 C24 C23 121.1(5) . . ?
C30 C25 C26 118.7(6) . . ?
C30 C25 C21 118.6(6) . . ?
C26 C25 C21 122.6(5) . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 118.3(6) . . ?
C29 C28 C43 123.0(6) . . ?
C27 C28 C43 118.7(6) . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 121.4(7) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 O5 129.9(6) . . ?
O6 C35 C1 116.1(6) . . ?
O5 C35 C1 113.9(8) . . ?
O10 C36 O11 120.1(6) . . ?
O10 C36 C16 120.1(7) . . ?
O11 C36 C16 119.8(7) . . ?
C42 C37 C38 121.1(6) . . ?
C42 C37 C44 118.9(6) . . ?
C38 C37 C44 120.0(6) . . ?
C39 C38 C37 117.9(7) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C40 122.1(6) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 117.2(6) . . ?
C41 C40 C23 121.8(6) . . ?
C39 C40 C23 120.9(6) . . ?
C40 C41 C42 121.8(7) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 119.8(6) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O7 C43 O8 121.1(7) . . ?
O7 C43 C28 121.6(6) . . ?
O8 C43 C28 117.2(7) . . ?
O7 C43 Cd2 62.0(4) . 1_645 ?
O8 C43 Cd2 59.2(4) . 1_645 ?
C28 C43 Cd2 175.9(6) . 1_645 ?
O9 C44 O23 122.4(5) . . ?
O9 C44 C37 119.3(7) . . ?
O23 C44 C37 118.3(6) . . ?
O9 C44 Cd2 66.0(3) . . ?
O23 C44 Cd2 56.3(3) . . ?
C37 C44 Cd2 174.5(6) . . ?
C31 O1 C8 117.5(6) . . ?
C10 O2 C32 116.5(5) . . ?
C24 O3 C33 114.7(5) . . ?
C20 O4 C34 114.1(5) . . ?
C35 O5 Cd1 129.8(5) . . ?
C35 O6 Cd2 133.9(4) . 1_646 ?
C43 O7 Cd2 90.9(4) . 1_645 ?
C43 O8 Cd2 93.1(5) . 1_645 ?
C44 O9 Cd1 124.0(3) . 1_464 ?
C44 O9 Cd2 86.8(4) . . ?
Cd1 O9 Cd2 95.41(12) 1_464 . ?
C36 O10 Cd1 145.6(4) . 1_455 ?
C36 O10 Cd2 93.5(4) . 1_546 ?
Cd1 O10 Cd2 99.05(17) 1_455 1_546 ?
C36 O11 Cd2 91.7(4) . 1_546 ?
C44 O23 Cd2 95.7(3) . . ?
O5 Cd1 O5 180.0 2_955 . ?
O5 Cd1 O9 90.52(14) 2_955 2_864 ?
O5 Cd1 O9 89.48(14) . 2_864 ?
O5 Cd1 O9 89.48(14) 2_955 1_646 ?
O5 Cd1 O9 90.52(14) . 1_646 ?
O9 Cd1 O9 180.0(2) 2_864 1_646 ?
O5 Cd1 O10 93.83(19) 2_955 2_855 ?
O5 Cd1 O10 86.17(19) . 2_855 ?
O9 Cd1 O10 78.31(15) 2_864 2_855 ?
O9 Cd1 O10 101.69(15) 1_646 2_855 ?
O5 Cd1 O10 86.17(19) 2_955 1_655 ?
O5 Cd1 O10 93.83(19) . 1_655 ?
O9 Cd1 O10 101.69(15) 2_864 1_655 ?
O9 Cd1 O10 78.31(15) 1_646 1_655 ?
O10 Cd1 O10 180.0(3) 2_855 1_655 ?
O6 Cd2 O8 94.1(2) 1_464 1_465 ?
O6 Cd2 O23 145.5(2) 1_464 . ?
O8 Cd2 O23 111.17(19) 1_465 . ?
O6 Cd2 O7 90.9(2) 1_464 1_465 ?
O8 Cd2 O7 54.86(18) 1_465 1_465 ?
O23 Cd2 O7 85.36(19) . 1_465 ?
O6 Cd2 O10 88.16(18) 1_464 1_564 ?
O8 Cd2 O10 143.82(19) 1_465 1_564 ?
O23 Cd2 O10 84.86(15) . 1_564 ?
O7 Cd2 O10 161.31(19) 1_465 1_564 ?
O6 Cd2 O11 86.70(19) 1_464 1_564 ?
O8 Cd2 O11 89.49(18) 1_465 1_564 ?
O23 Cd2 O11 115.54(19) . 1_564 ?
O7 Cd2 O11 144.04(19) 1_465 1_564 ?
O10 Cd2 O11 54.54(17) 1_564 1_564 ?
O6 Cd2 O9 90.49(16) 1_464 . ?
O8 Cd2 O9 143.16(15) 1_465 . ?
O23 Cd2 O9 55.21(16) . . ?
O7 Cd2 O9 88.58(16) 1_465 . ?
O10 Cd2 O9 72.77(15) 1_564 . ?
O11 Cd2 O9 127.29(15) 1_564 . ?
O6 Cd2 C43 93.4(2) 1_464 1_465 ?
O8 Cd2 C43 27.8(2) 1_465 1_465 ?
O23 Cd2 C43 98.41(19) . 1_465 ?
O7 Cd2 C43 27.11(19) 1_465 1_465 ?
O10 Cd2 C43 171.5(2) 1_564 1_465 ?
O11 Cd2 C43 117.2(2) 1_564 1_465 ?
O9 Cd2 C43 115.52(19) . 1_465 ?
O6 Cd2 C44 117.6(2) 1_464 . ?
O8 Cd2 C44 131.09(18) 1_465 . ?
O23 Cd2 C44 27.99(18) . . ?
O7 Cd2 C44 86.48(17) 1_465 . ?
O10 Cd2 C44 77.46(16) 1_564 . ?
O11 Cd2 C44 126.02(19) 1_564 . ?
O9 Cd2 C44 27.21(18) . . ?
C43 Cd2 C44 109.01(19) 1_465 . ?

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 C3 6.1(12) . . . . ?
C35 C1 C2 C3 -174.8(6) . . . . ?
C1 C2 C3 C4 -2.6(10) . . . . ?
C2 C3 C4 C5 -4.0(10) . . . . ?
C2 C3 C4 C7 174.3(6) . . . . ?
C3 C4 C5 C6 7.3(15) . . . . ?
C7 C4 C5 C6 -170.9(9) . . . . ?
C2 C1 C6 C5 -2.9(14) . . . . ?
C35 C1 C6 C5 178.0(9) . . . . ?
C4 C5 C6 C1 -4.0(17) . . . . ?
C5 C4 C7 C8 -49.3(12) . . . . ?
C3 C4 C7 C8 132.6(8) . . . . ?
C5 C4 C7 C12 130.9(9) . . . . ?
C3 C4 C7 C12 -47.2(10) . . . . ?
C12 C7 C8 O1 -179.8(7) . . . . ?
C4 C7 C8 O1 0.4(12) . . . . ?
C12 C7 C8 C9 -3.3(12) . . . . ?
C4 C7 C8 C9 176.9(7) . . . . ?
O1 C8 C9 C10 -180.0(7) . . . . ?
C7 C8 C9 C10 3.4(12) . . . . ?
O1 C8 C9 C19 -0.5(11) . . . . ?
C7 C8 C9 C19 -177.1(7) . . . . ?
C8 C9 C10 O2 179.1(7) . . . . ?
C19 C9 C10 O2 -0.4(11) . . . . ?
C8 C9 C10 C11 -1.3(12) . . . . ?
C19 C9 C10 C11 179.2(7) . . . . ?
O2 C10 C11 C12 178.8(7) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
O2 C10 C11 C13 -4.8(12) . . . . ?
C9 C10 C11 C13 175.6(7) . . . . ?
C10 C11 C12 C7 0.9(12) . . . . ?
C13 C11 C12 C7 -175.7(7) . . . . ?
C8 C7 C12 C11 1.1(12) . . . . ?
C4 C7 C12 C11 -179.1(7) . . . . ?
C12 C11 C13 C18 -59.5(10) . . . . ?
C10 C11 C13 C18 124.2(8) . . . . ?
C12 C11 C13 C14 117.1(8) . . . . ?
C10 C11 C13 C14 -59.3(11) . . . . ?
C18 C13 C14 C15 2.8(11) . . . . ?
C11 C13 C14 C15 -173.9(7) . . . . ?
C13 C14 C15 C16 -2.7(12) . . . . ?
C14 C15 C16 C17 -1.0(11) . . . . ?
C14 C15 C16 C36 -179.2(7) . . . . ?
C15 C16 C17 C18 4.5(11) . . . . ?
C36 C16 C17 C18 -177.3(6) . . . . ?
C14 C13 C18 C17 0.9(11) . . . . ?
C11 C13 C18 C17 177.6(7) . . . . ?
C16 C17 C18 C13 -4.5(11) . . . . ?
C10 C9 C19 C20 -117.9(8) . . . . ?
C8 C9 C19 C20 62.7(10) . . . . ?
C10 C9 C19 C24 66.0(10) . . . . ?
C8 C9 C19 C24 -113.4(8) . . . . ?
C24 C19 C20 O4 175.4(6) . . . . ?
C9 C19 C20 O4 -0.7(10) . . . . ?
C24 C19 C20 C21 1.4(10) . . . . ?
C9 C19 C20 C21 -174.7(6) . . . . ?
O4 C20 C21 C22 -175.9(6) . . . . ?
C19 C20 C21 C22 -1.9(10) . . . . ?
O4 C20 C21 C25 -3.5(10) . . . . ?
C19 C20 C21 C25 170.5(6) . . . . ?
C20 C21 C22 C23 1.4(11) . . . . ?
C25 C21 C22 C23 -171.1(7) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C21 C22 C23 C40 176.4(7) . . . . ?
C20 C19 C24 O3 -176.2(6) . . . . ?
C9 C19 C24 O3 -0.1(9) . . . . ?
C20 C19 C24 C23 -0.4(10) . . . . ?
C9 C19 C24 C23 175.7(6) . . . . ?
C22 C23 C24 C19 -0.1(10) . . . . ?
C40 C23 C24 C19 -176.6(7) . . . . ?
C22 C23 C24 O3 175.5(6) . . . . ?
C40 C23 C24 O3 -1.0(11) . . . . ?
C22 C21 C25 C30 37.4(10) . . . . ?
C20 C21 C25 C30 -134.8(7) . . . . ?
C22 C21 C25 C26 -138.8(7) . . . . ?
C20 C21 C25 C26 48.9(10) . . . . ?
C30 C25 C26 C27 7.8(10) . . . . ?
C21 C25 C26 C27 -175.9(6) . . . . ?
C25 C26 C27 C28 -2.6(11) . . . . ?
C26 C27 C28 C29 -3.6(11) . . . . ?
C26 C27 C28 C43 176.6(7) . . . . ?
C27 C28 C29 C30 4.5(11) . . . . ?
C43 C28 C29 C30 -175.7(7) . . . . ?
C28 C29 C30 C25 0.9(12) . . . . ?
C26 C25 C30 C29 -7.1(11) . . . . ?
C21 C25 C30 C29 176.5(7) . . . . ?
C6 C1 C35 O6 159.5(8) . . . . ?
C2 C1 C35 O6 -19.6(10) . . . . ?
C6 C1 C35 O5 -22.5(10) . . . . ?
C2 C1 C35 O5 158.5(6) . . . . ?
C15 C16 C36 O10 160.9(7) . . . . ?
C17 C16 C36 O10 -17.3(10) . . . . ?
C15 C16 C36 O11 -21.1(10) . . . . ?
C17 C16 C36 O11 160.7(7) . . . . ?
C42 C37 C38 C39 0.6(9) . . . . ?
C44 C37 C38 C39 -178.0(6) . . . . ?
C37 C38 C39 C40 2.6(10) . . . . ?
C38 C39 C40 C41 -3.4(10) . . . . ?
C38 C39 C40 C23 173.6(6) . . . . ?
C22 C23 C40 C41 48.0(9) . . . . ?
C24 C23 C40 C41 -135.5(7) . . . . ?
C22 C23 C40 C39 -128.8(7) . . . . ?
C24 C23 C40 C39 47.8(10) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C23 C40 C41 C42 -175.9(6) . . . . ?
C38 C37 C42 C41 -2.9(9) . . . . ?
C44 C37 C42 C41 175.7(6) . . . . ?
C40 C41 C42 C37 2.1(10) . . . . ?
C29 C28 C43 O7 -170.0(8) . . . . ?
C27 C28 C43 O7 9.8(12) . . . . ?
C29 C28 C43 O8 9.8(11) . . . . ?
C27 C28 C43 O8 -170.4(7) . . . . ?
C42 C37 C44 O9 -1.4(8) . . . . ?
C38 C37 C44 O9 177.2(5) . . . . ?
C42 C37 C44 O23 -179.7(5) . . . . ?
C38 C37 C44 O23 -1.1(8) . . . . ?
C7 C8 O1 C31 -67.5(9) . . . . ?
C9 C8 O1 C31 115.9(8) . . . . ?
C9 C10 O2 C32 114.0(7) . . . . ?
C11 C10 O2 C32 -65.6(9) . . . . ?
C19 C24 O3 C33 -120.4(6) . . . . ?
C23 C24 O3 C33 63.8(8) . . . . ?
C19 C20 O4 C34 72.3(8) . . . . ?
C21 C20 O4 C34 -113.7(7) . . . . ?
O6 C35 O5 Cd1 -1.5(11) . . . . ?
C1 C35 O5 Cd1 -179.3(4) . . . . ?
O5 C35 O6 Cd2 -10.7(11) . . . 1_646 ?
C1 C35 O6 Cd2 167.0(4) . . . 1_646 ?
O8 C43 O7 Cd2 2.3(9) . . . 1_645 ?
C28 C43 O7 Cd2 -177.9(7) . . . 1_645 ?
O7 C43 O8 Cd2 -2.3(9) . . . 1_645 ?
C28 C43 O8 Cd2 177.8(6) . . . 1_645 ?
O23 C44 O9 Cd1 93.9(6) . . . 1_464 ?
C37 C44 O9 Cd1 -84.4(6) . . . 1_464 ?
Cd2 C44 O9 Cd1 94.3(3) . . . 1_464 ?
O23 C44 O9 Cd2 -0.5(5) . . . . ?
C37 C44 O9 Cd2 -178.7(5) . . . . ?
O11 C36 O10 Cd1 116.1(8) . . . 1_455 ?
C16 C36 O10 Cd1 -65.9(10) . . . 1_455 ?
O11 C36 O10 Cd2 4.5(7) . . . 1_546 ?
C16 C36 O10 Cd2 -177.5(5) . . . 1_546 ?
O10 C36 O11 Cd2 -4.4(7) . . . 1_546 ?
C16 C36 O11 Cd2 177.6(5) . . . 1_546 ?
O9 C44 O23 Cd2 0.5(6) . . . . ?
C37 C44 O23 Cd2 178.8(4) . . . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -2.372
_refine_diff_density_rms         0.120

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_cdmof4
_database_code_depnum_ccdc_archive 'CCDC 1048247'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H60 Cd3 O24'
_chemical_formula_sum            'C88 H60 Cd3 O24'
_chemical_formula_weight         1838.56

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.1904(18)
_cell_length_b                   18.127(2)
_cell_length_c                   27.495(3)
_cell_angle_alpha                75.967(2)
_cell_angle_beta                 88.446(2)
_cell_angle_gamma                72.710(2)
_cell_volume                     7466.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.818
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.465
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47079
_diffrn_reflns_av_unetI/netI     0.1922
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.764
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             32975
_reflns_number_gt                11965
_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.
 
 _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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32975
_refine_ls_number_parameters     976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.2718
_refine_ls_wR_factor_gt          0.2452
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.004

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 0.4215(6) 1.1443(4) 0.2918(3) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.4864(7) 1.0635(6) 0.3144(4) 0.067(3) Uani 1 1 d . . . . .
C3 C 0.4699(7) 0.9939(6) 0.3244(5) 0.100(5) Uani 1 1 d . . . . .
H3 H 0.4142 0.9952 0.3159 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5234(7) 0.9242(6) 0.3448(5) 0.104(5) Uani 1 1 d . . . . .
H4 H 0.5064 0.8785 0.3490 0.125 Uiso 1 1 calc R U . . .
C5 C 0.6088(6) 0.9189(5) 0.3607(3) 0.051(2) Uani 1 1 d . . . . .
C6 C 0.6338(6) 0.9876(5) 0.3517(3) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.6895 0.9854 0.3609 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5750(6) 1.0587(5) 0.3290(4) 0.062(3) Uani 1 1 d . . . . .
H7 H 0.5913 1.1051 0.3226 0.074 Uiso 1 1 calc R U . . .
C8 C 0.8887(6) 0.8338(5) 0.6430(3) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.8565(5) 0.8123(5) 0.5978(3) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.7692(5) 0.8242(5) 0.5922(3) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.7312 0.8415 0.6159 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7410(5) 0.8094(5) 0.5504(3) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.6818 0.8189 0.5454 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7947(6) 0.7814(5) 0.5154(3) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.8834(5) 0.7656(5) 0.5237(3) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.9221 0.7433 0.5018 0.053 Uiso 1 1 calc R U . . .
C14 C 0.9122(6) 0.7824(5) 0.5629(3) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.9713 0.7740 0.5673 0.070 Uiso 1 1 calc R U . . .
C15 C 1.2324(6) 0.4064(6) 0.2774(4) 0.057(3) Uani 1 1 d . . . . .
C16 C 1.1454(5) 0.4354(5) 0.3030(3) 0.043(2) Uani 1 1 d . . . . .
C17 C 1.1033(6) 0.5238(5) 0.2853(3) 0.053(2) Uani 1 1 d . . . . .
H17 H 1.1284 0.5570 0.2627 0.063 Uiso 1 1 calc R U . . .
C18 C 1.0237(5) 0.5519(5) 0.3056(3) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.9967 0.6067 0.2978 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9825(4) 0.5030(5) 0.3368(3) 0.0333(19) Uani 1 1 d . . . . .
C20 C 1.0288(5) 0.4207(5) 0.3517(3) 0.044(2) Uani 1 1 d . . . . .
H20 H 1.0049 0.3864 0.3743 0.053 Uiso 1 1 calc R U . . .
C21 C 1.1062(5) 0.3917(4) 0.3340(3) 0.0302(18) Uani 1 1 d . . . . .
H21 H 1.1336 0.3371 0.3443 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5076(6) 0.3832(5) 0.2875(4) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.5694(6) 0.4186(5) 0.3040(3) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.5597(5) 0.4345(5) 0.3529(3) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.5153 0.4231 0.3725 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6181(5) 0.4675(5) 0.3713(4) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.6142 0.4765 0.4033 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6828(5) 0.4862(5) 0.3389(3) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.6934(6) 0.4656(6) 0.2918(4) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.7388 0.4739 0.2720 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6344(5) 0.4330(6) 0.2759(3) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.6403 0.4207 0.2448 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7502(5) 0.7029(4) 0.4030(3) 0.036(2) Uani 1 1 d . . . . .
C30 C 0.7819(5) 0.7034(4) 0.4499(3) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.7565(5) 0.7719(5) 0.4660(3) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.7018(5) 0.8397(5) 0.4376(3) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.6878 0.8865 0.4484 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6665(5) 0.8393(5) 0.3922(3) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.6947(5) 0.7715(4) 0.3752(3) 0.0348(19) Uani 1 1 d . . . . .
C35 C 0.7780(5) 0.6290(4) 0.3835(3) 0.0315(18) Uani 1 1 d . . . . .
C36 C 0.7211(5) 0.5903(5) 0.3763(3) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.7461(5) 0.5241(4) 0.3552(3) 0.0329(19) Uani 1 1 d . . . . .
C38 C 0.8310(5) 0.5001(5) 0.3432(3) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.8484 0.4573 0.3284 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8920(5) 0.5346(4) 0.3514(3) 0.0357(19) Uani 1 1 d . . . . .
C40 C 0.8659(5) 0.6009(5) 0.3723(3) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.7120(8) 0.8017(6) 0.2897(3) 0.080(4) Uani 1 1 d . . . . .
H41A H 0.6906 0.7993 0.2580 0.121 Uiso 1 1 calc R U . . .
H41B H 0.7051 0.8562 0.2896 0.121 Uiso 1 1 calc R U . . .
H41C H 0.7723 0.7717 0.2948 0.121 Uiso 1 1 calc R U . . .
C42 C 0.8079(6) 0.5976(5) 0.5273(3) 0.064(3) Uani 1 1 d . . . . .
H42A H 0.8520 0.5497 0.5434 0.096 Uiso 1 1 calc R U . . .
H42B H 0.7967 0.6346 0.5482 0.096 Uiso 1 1 calc R U . . .
H42C H 0.7558 0.5850 0.5220 0.096 Uiso 1 1 calc R U . . .
C43 C 0.9929(5) 0.6033(6) 0.4131(4) 0.066(3) Uani 1 1 d . . . . .
H43A H 1.0247 0.6398 0.4146 0.099 Uiso 1 1 calc R U . . .
H43B H 0.9745 0.5839 0.4459 0.099 Uiso 1 1 calc R U . . .
H43C H 1.0294 0.5593 0.4014 0.099 Uiso 1 1 calc R U . . .
C44 C 0.6093(6) 0.6102(7) 0.4385(4) 0.078(3) Uani 1 1 d . . . . .
H44A H 0.5479 0.6322 0.4402 0.117 Uiso 1 1 calc R U . . .
H44B H 0.6266 0.5545 0.4553 0.117 Uiso 1 1 calc R U . . .
H44C H 0.6386 0.6375 0.4546 0.117 Uiso 1 1 calc R U . . .
C45 C 0.3241(7) 1.3046(7) 0.1605(4) 0.067(3) Uani 1 1 d . . . . .
C46 C 0.3142(6) 1.3095(6) 0.1037(4) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.3545(8) 1.3506(8) 0.0678(5) 0.103(4) Uani 1 1 d . . . . .
H47 H 0.3871 1.3799 0.0770 0.123 Uiso 1 1 calc R U . . .
C48 C 0.3478(8) 1.3498(9) 0.0177(4) 0.111(5) Uani 1 1 d . . . . .
H48 H 0.3734 1.3797 -0.0070 0.133 Uiso 1 1 calc R U . . .
C49 C 0.2993(6) 1.3005(6) 0.0050(4) 0.056(3) Uani 1 1 d . . . . .
C50 C 0.2628(7) 1.2633(7) 0.0395(4) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.2333 1.2309 0.0310 0.089 Uiso 1 1 calc R U . . .
C51 C 0.2640(7) 1.2676(7) 0.0891(4) 0.080(4) Uani 1 1 d . . . . .
H51 H 0.2317 1.2428 0.1122 0.096 Uiso 1 1 calc R U . . .
C52 C -0.0163(7) 1.6850(7) -0.2309(4) 0.064(3) Uani 1 1 d . . . . .
C53 C 0.0511(6) 1.6015(6) -0.2100(4) 0.060(3) Uani 1 1 d . . . . .
C54 C 0.0416(7) 1.5362(6) -0.2131(4) 0.071(3) Uani 1 1 d . . . . .
H54 H -0.0067 1.5366 -0.2309 0.085 Uiso 1 1 calc R U . . .
C55 C 0.0994(6) 1.4665(6) -0.1916(4) 0.075(3) Uani 1 1 d . . . . .
H55 H 0.0903 1.4200 -0.1957 0.090 Uiso 1 1 calc R U . . .
C56 C 0.1691(6) 1.4599(6) -0.1646(4) 0.059(3) Uani 1 1 d . . . . .
C57 C 0.1901(7) 1.5318(7) -0.1642(4) 0.080(4) Uani 1 1 d . . . . .
H57 H 0.2408 1.5321 -0.1492 0.096 Uiso 1 1 calc R U . . .
C58 C 0.1262(7) 1.6008(6) -0.1886(4) 0.080(3) Uani 1 1 d . . . . .
H58 H 0.1356 1.6496 -0.1905 0.096 Uiso 1 1 calc R U . . .
C59 C 0.0477(8) 0.9198(8) -0.2301(6) 0.099(5) Uani 1 1 d . . . . .
C60 C 0.1145(5) 0.9588(5) -0.2179(4) 0.055(3) Uani 1 1 d . . . . .
C61 C 0.1824(6) 0.9719(5) -0.2484(4) 0.054(3) Uani 1 1 d . . . . .
H61 H 0.1895 0.9561 -0.2783 0.065 Uiso 1 1 calc R U . . .
C62 C 0.2379(6) 1.0075(5) -0.2345(3) 0.053(2) Uani 1 1 d . . . . .
H62 H 0.2804 1.0195 -0.2556 0.063 Uiso 1 1 calc R U . . .
C63 C 0.2291(6) 1.0261(6) -0.1861(4) 0.055(3) Uani 1 1 d . . . . .
C64 C 0.1620(6) 1.0125(6) -0.1570(3) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.1542 1.0293 -0.1273 0.067 Uiso 1 1 calc R U . . .
C65 C 0.1076(6) 0.9763(7) -0.1692(4) 0.076(4) Uani 1 1 d . . . . .
H65 H 0.0668 0.9630 -0.1472 0.091 Uiso 1 1 calc R U . . .
C66 C 0.7827(8) 0.9241(9) -0.2285(7) 0.1287(19) Uani 1 1 d . . . . .
C67 C 0.6936(4) 0.9634(5) -0.2115(4) 0.1287(19) Uani 1 1 d G . . . .
C68 C 0.6447(5) 0.9154(4) -0.1871(4) 0.1287(19) Uani 1 1 d G . . . .
H68 H 0.6661 0.8603 -0.1819 0.154 Uiso 1 1 calc R U . . .
C69 C 0.5637(5) 0.9497(5) -0.1706(3) 0.1287(19) Uani 1 1 d G . . . .
H69 H 0.5309 0.9176 -0.1544 0.154 Uiso 1 1 calc R U . . .
C70 C 0.5316(4) 1.0320(5) -0.1785(4) 0.1287(19) Uani 1 1 d G . . . .
C71 C 0.5806(5) 1.0800(4) -0.2028(4) 0.1287(19) Uani 1 1 d G . . . .
H71 H 0.5591 1.1351 -0.2080 0.154 Uiso 1 1 calc R U . . .
C72 C 0.6616(5) 1.0457(5) -0.2193(3) 0.1287(19) Uani 1 1 d G . . . .
H72 H 0.6943 1.0779 -0.2356 0.154 Uiso 1 1 calc R U . . .
C73 C 0.2949(6) 1.0623(5) -0.1718(3) 0.043(2) Uani 1 1 d . . . . .
C74 C 0.3778(5) 1.0324(5) -0.1784(3) 0.047(2) Uani 1 1 d . . . . .
H74 H 0.3941 0.9899 -0.1936 0.056 Uiso 1 1 calc R U . . .
C75 C 0.4445(6) 1.0605(5) -0.1639(3) 0.050(2) Uani 1 1 d . . . . .
C76 C 0.4136(5) 1.1288(5) -0.1422(3) 0.054(3) Uani 1 1 d . . . . .
C77 C 0.3278(6) 1.1635(5) -0.1359(3) 0.052(3) Uani 1 1 d . . . . .
C78 C 0.2642(5) 1.1293(5) -0.1512(3) 0.039(2) Uani 1 1 d . . . . .
C79 C 0.2982(5) 1.2378(5) -0.1179(3) 0.043(2) Uani 1 1 d . . . . .
C80 C 0.3151(5) 1.2331(6) -0.0677(3) 0.057(3) Uani 1 1 d . . . . .
C81 C 0.2912(6) 1.3034(6) -0.0508(3) 0.055(3) Uani 1 1 d . . . . .
C82 C 0.2465(6) 1.3760(5) -0.0841(3) 0.062(3) Uani 1 1 d . . . . .
H82 H 0.2295 1.4221 -0.0725 0.074 Uiso 1 1 calc R U . . .
C83 C 0.2280(5) 1.3801(5) -0.1315(4) 0.056(3) Uani 1 1 d . . . . .
C84 C 0.2577(6) 1.3107(6) -0.1505(3) 0.058(3) Uani 1 1 d . . . . .
C85 C 0.1169(7) 1.2073(6) -0.1863(4) 0.084(4) Uani 1 1 d . . . . .
H85A H 0.0607 1.2296 -0.1747 0.126 Uiso 1 1 calc R U . . .
H85B H 0.1359 1.2493 -0.2073 0.126 Uiso 1 1 calc R U . . .
H85C H 0.1138 1.1701 -0.2053 0.126 Uiso 1 1 calc R U . . .
C86 C 0.5390(16) 1.1140(14) -0.0964(7) 0.266(14) Uani 1 1 d . . . . .
H86A H 0.5825 1.1374 -0.0904 0.399 Uiso 1 1 calc R U . . .
H86B H 0.5094 1.1021 -0.0661 0.399 Uiso 1 1 calc R U . . .
H86C H 0.5659 1.0658 -0.1067 0.399 Uiso 1 1 calc R U . . .
C87 C 0.2838(15) 1.3440(10) -0.2341(6) 0.224(13) Uani 1 1 d . . . . .
H87A H 0.2663 1.3396 -0.2661 0.335 Uiso 1 1 calc R U . . .
H87B H 0.2716 1.3992 -0.2343 0.335 Uiso 1 1 calc R U . . .
H87C H 0.3448 1.3178 -0.2277 0.335 Uiso 1 1 calc R U . . .
C88 C 0.4296(13) 1.1365(13) -0.0065(8) 0.235(11) Uani 1 1 d . . . . .
H88A H 0.4423 1.0829 0.0137 0.352 Uiso 1 1 calc R U . . .
H88B H 0.4753 1.1403 -0.0291 0.352 Uiso 1 1 calc R U . . .
H88C H 0.4251 1.1723 0.0148 0.352 Uiso 1 1 calc R U . . .
Cd1 Cd 0.38843(4) 1.33144(4) 0.24989(2) 0.03918(19) Uani 1 1 d . . . . .
Cd2 Cd 0.22294(4) 1.23373(4) 0.25914(2) 0.03986(18) Uani 1 1 d . . . . .
Cd3 Cd 0.93358(4) 0.86961(4) 0.72723(3) 0.0520(2) Uani 1 1 d . . . . .
O1 O 0.4532(4) 1.1999(3) 0.2769(2) 0.0513(16) Uani 1 1 d . . . . .
O2 O 0.3457(4) 1.1470(3) 0.2935(2) 0.0609(19) Uani 1 1 d . . . . .
O3 O 0.8384(4) 0.8419(3) 0.67723(19) 0.0407(14) Uani 1 1 d . . . . .
O4 O 0.9619(4) 0.8407(4) 0.6453(2) 0.070(2) Uani 1 1 d . . . . .
O5 O 1.2701(4) 0.4449(4) 0.2514(2) 0.0524(17) Uani 1 1 d . . . . .
O6 O 1.2616(3) 0.3240(3) 0.2924(2) 0.0382(14) Uani 1 1 d . . . . .
O7 O 0.5066(4) 0.3814(4) 0.2393(2) 0.0639(19) Uani 1 1 d . . . . .
O8 O 0.4487(4) 0.3647(4) 0.3148(2) 0.0595(18) Uani 1 1 d . . . . .
O9 O 0.6643(4) 0.7684(3) 0.3293(2) 0.0528(17) Uani 1 1 d . . . . .
O10 O 0.8378(3) 0.6342(3) 0.4778(2) 0.0503(16) Uani 1 1 d . . . . .
O11 O 0.9201(3) 0.6425(3) 0.3799(2) 0.0457(15) Uani 1 1 d . . . . .
O12 O 0.6331(3) 0.6203(3) 0.3833(2) 0.0493(16) Uani 1 1 d . . . . .
O13 O 0.3795(5) 1.3395(4) 0.1706(2) 0.079(2) Uani 1 1 d . . . . .
O14 O 0.2773(5) 1.2829(5) 0.1914(4) 0.104(3) Uani 1 1 d . . . . .
O15 O 0.0039(5) 1.7465(4) -0.2360(3) 0.097(3) Uani 1 1 d . . . . .
O16 O -0.0887(3) 1.6816(3) -0.2392(2) 0.0557(18) Uani 1 1 d . . . . .
O17 O 0.0486(4) 0.9190(4) -0.2825(3) 0.0633(19) Uani 1 1 d . . . . .
O18 O -0.0038(5) 0.8980(6) -0.2040(4) 0.115(4) Uani 1 1 d . . . . .
O19 O 0.8151(5) 0.8535(6) -0.2187(4) 0.1287(19) Uani 1 1 d . . . . .
O20 O 0.8275(5) 0.9781(5) -0.2617(4) 0.1287(19) Uani 1 1 d . . . . .
O21 O 0.2405(5) 1.3098(4) -0.1984(2) 0.068(2) Uani 1 1 d . . . . .
O22 O 0.3516(4) 1.1569(4) -0.0339(3) 0.074(2) Uani 1 1 d . . . . .
O23 O 0.1810(4) 1.1645(4) -0.1415(3) 0.068(2) Uani 1 1 d . . . . .
O25 O 0.4767(5) 1.1702(6) -0.1361(4) 0.141(5) 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 O2 1.215(10) . ?
C1 O1 1.242(9) . ?
C1 C2 1.522(11) . ?
C2 C3 1.329(13) . ?
C2 C7 1.471(12) . ?
C3 C4 1.302(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.429(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(12) . ?
C5 C33 1.530(11) . ?
C6 C7 1.368(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.236(9) . ?
C8 O4 1.233(9) . ?
C8 C9 1.536(12) . ?
C8 Cd3 2.723(9) . ?
C9 C10 1.372(11) . ?
C9 C14 1.394(11) . ?
C10 C11 1.361(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(11) . ?
C12 C31 1.574(11) . ?
C13 C14 1.320(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.165(12) . ?
C15 O6 1.385(11) . ?
C15 C16 1.561(13) . ?
C15 Cd1 2.676(10) 1_645 ?
C16 C21 1.304(11) . ?
C16 C17 1.503(11) . ?
C17 C18 1.394(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.419(10) . ?
C19 C39 1.488(10) . ?
C20 C21 1.336(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O8 1.271(9) . ?
C22 O7 1.333(10) . ?
C22 C23 1.473(11) . ?
C22 Cd1 2.706(9) 1_545 ?
C23 C28 1.338(11) . ?
C23 C24 1.438(11) . ?
C24 C25 1.421(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.421(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.426(11) . ?
C26 C37 1.521(11) . ?
C27 C28 1.392(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.360(10) . ?
C29 C30 1.404(10) . ?
C29 C35 1.504(10) . ?
C30 C31 1.365(10) . ?
C30 O10 1.369(8) . ?
C31 C32 1.352(11) . ?
C32 C33 1.389(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(10) . ?
C34 O9 1.386(8) . ?
C35 C36 1.356(10) . ?
C35 C40 1.414(10) . ?
C36 O12 1.392(9) . ?
C36 C37 1.406(10) . ?
C37 C38 1.371(10) . ?
C38 C39 1.365(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(10) . ?
C40 O11 1.366(9) . ?
C41 O9 1.436(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O10 1.498(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O11 1.406(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O12 1.536(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O14 1.196(13) . ?
C45 O13 1.311(13) . ?
C45 C46 1.552(13) . ?
C46 C47 1.362(15) . ?
C46 C51 1.389(13) . ?
C47 C48 1.390(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.456(15) . ?
C48 H48 0.9300 . ?
C49 C50 1.265(12) . ?
C49 C81 1.528(12) . ?
C50 C51 1.386(13) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O16 1.223(11) . ?
C52 O15 1.227(12) . ?
C52 C53 1.564(13) . ?
C53 C54 1.260(12) . ?
C53 C58 1.361(13) . ?
C54 C55 1.338(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.326(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.446(14) . ?
C56 C83 1.555(12) . ?
C57 C58 1.395(12) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 O18 1.180(16) . ?
C59 O17 1.444(13) . ?
C59 C60 1.540(15) . ?
C59 Cd3 2.693(11) 1_454 ?
C60 C61 1.405(12) . ?
C60 C65 1.444(12) . ?
C61 C62 1.360(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.443(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.377(12) . ?
C63 C73 1.511(11) . ?
C64 C65 1.337(12) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O19 1.194(15) . ?
C66 O20 1.507(19) . ?
C66 C67 1.524(14) . ?
C66 Cd3 2.722(14) 1_554 ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 C71 1.3900 . ?
C70 C75 1.433(10) . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.316(10) . ?
C73 C78 1.416(11) . ?
C74 C75 1.425(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.455(11) . ?
C76 C77 1.369(11) . ?
C76 O25 1.471(12) . ?
C77 C78 1.467(11) . ?
C77 C79 1.489(11) . ?
C78 O23 1.358(9) . ?
C79 C84 1.387(11) . ?
C79 C80 1.391(11) . ?
C80 C81 1.406(11) . ?
C80 O22 1.429(11) . ?
C81 C82 1.406(11) . ?
C82 C83 1.324(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.426(11) . ?
C84 O21 1.359(10) . ?
C85 O23 1.525(11) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 O25 1.47(2) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 O21 1.33(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 O22 1.392(18) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
Cd1 O13 2.155(6) . ?
Cd1 O1 2.243(6) . ?
Cd1 O7 2.331(7) 1_565 ?
Cd1 O8 2.338(5) 1_565 ?
Cd1 O6 2.358(5) 1_465 ?
Cd1 O5 2.367(6) 1_465 ?
Cd1 C15 2.676(10) 1_465 ?
Cd1 C22 2.706(9) 1_565 ?
Cd2 O14 2.147(10) . ?
Cd2 O2 2.199(5) . ?
Cd2 O16 2.247(5) 2_585 ?
Cd2 O6 2.297(5) 1_465 ?
Cd2 O3 2.341(6) 2_676 ?
Cd2 O19 2.364(8) 2_675 ?
Cd3 O15 2.182(7) 1_646 ?
Cd3 O20 2.273(7) 1_556 ?
Cd3 O17 2.278(6) 1_656 ?
Cd3 O3 2.329(5) . ?
Cd3 O18 2.398(8) 1_656 ?
Cd3 O4 2.435(6) . ?
Cd3 O19 2.437(10) 1_556 ?
Cd3 C59 2.693(11) 1_656 ?
Cd3 C66 2.722(14) 1_556 ?
O3 Cd2 2.341(6) 2_676 ?
O5 Cd1 2.367(6) 1_645 ?
O6 Cd2 2.297(5) 1_645 ?
O6 Cd1 2.358(5) 1_645 ?
O7 Cd1 2.331(7) 1_545 ?
O8 Cd1 2.338(5) 1_545 ?
O15 Cd3 2.182(7) 1_464 ?
O16 Cd2 2.247(5) 2_585 ?
O17 Cd3 2.278(5) 1_454 ?
O18 Cd3 2.398(8) 1_454 ?
O19 Cd2 2.364(8) 2_675 ?
O19 Cd3 2.438(10) 1_554 ?
O20 Cd3 2.273(7) 1_554 ?

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
O2 C1 O1 128.5(7) . . ?
O2 C1 C2 116.0(8) . . ?
O1 C1 C2 115.3(8) . . ?
C3 C2 C7 114.7(9) . . ?
C3 C2 C1 125.5(9) . . ?
C7 C2 C1 119.8(9) . . ?
C4 C3 C2 126.9(10) . . ?
C4 C3 H3 116.6 . . ?
C2 C3 H3 116.6 . . ?
C3 C4 C5 119.1(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 C33 121.5(8) . . ?
C4 C5 C33 119.0(8) . . ?
C7 C6 C5 118.7(9) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 121.4(9) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O3 C8 O4 121.9(9) . . ?
O3 C8 C9 116.6(8) . . ?
O4 C8 C9 121.4(8) . . ?
O3 C8 Cd3 58.5(5) . . ?
O4 C8 Cd3 63.4(5) . . ?
C9 C8 Cd3 175.1(6) . . ?
C10 C9 C14 120.0(8) . . ?
C10 C9 C8 117.5(8) . . ?
C14 C9 C8 122.5(8) . . ?
C11 C10 C9 116.8(8) . . ?
C11 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
C10 C11 C12 123.7(8) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 117.9(8) . . ?
C11 C12 C31 120.6(8) . . ?
C13 C12 C31 121.4(8) . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.8(9) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O5 C15 O6 123.7(9) . . ?
O5 C15 C16 128.2(9) . . ?
O6 C15 C16 108.1(9) . . ?
O5 C15 Cd1 62.1(6) . 1_645 ?
O6 C15 Cd1 61.7(4) . 1_645 ?
C16 C15 Cd1 168.3(7) . 1_645 ?
C21 C16 C17 119.9(8) . . ?
C21 C16 C15 127.4(8) . . ?
C17 C16 C15 112.5(8) . . ?
C18 C17 C16 114.6(8) . . ?
C18 C17 H17 122.7 . . ?
C16 C17 H17 122.7 . . ?
C19 C18 C17 123.7(7) . . ?
C19 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C18 C19 C20 116.8(7) . . ?
C18 C19 C39 121.5(7) . . ?
C20 C19 C39 121.6(8) . . ?
C21 C20 C19 121.1(8) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C16 C21 C20 123.8(8) . . ?
C16 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
O8 C22 O7 119.0(8) . . ?
O8 C22 C23 123.1(8) . . ?
O7 C22 C23 117.2(8) . . ?
O8 C22 Cd1 59.7(4) . 1_545 ?
O7 C22 Cd1 59.5(4) . 1_545 ?
C23 C22 Cd1 174.3(7) . 1_545 ?
C28 C23 C24 120.6(7) . . ?
C28 C23 C22 122.1(8) . . ?
C24 C23 C22 117.2(8) . . ?
C25 C24 C23 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 117.3(8) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C25 C26 C27 121.0(8) . . ?
C25 C26 C37 120.6(7) . . ?
C27 C26 C37 118.4(8) . . ?
C28 C27 C26 118.8(8) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C23 C28 C27 122.1(8) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C34 C29 C30 118.2(7) . . ?
C34 C29 C35 120.8(7) . . ?
C30 C29 C35 121.0(7) . . ?
C31 C30 O10 122.5(7) . . ?
C31 C30 C29 119.4(7) . . ?
O10 C30 C29 118.1(7) . . ?
C32 C31 C30 121.3(8) . . ?
C32 C31 C12 114.8(7) . . ?
C30 C31 C12 123.6(7) . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 118.3(7) . . ?
C34 C33 C5 123.8(7) . . ?
C32 C33 C5 117.2(7) . . ?
C29 C34 C33 122.4(7) . . ?
C29 C34 O9 116.5(7) . . ?
C33 C34 O9 121.0(6) . . ?
C36 C35 C40 120.5(7) . . ?
C36 C35 C29 121.6(7) . . ?
C40 C35 C29 117.9(7) . . ?
C35 C36 O12 121.5(7) . . ?
C35 C36 C37 121.5(7) . . ?
O12 C36 C37 116.5(7) . . ?
C38 C37 C36 116.4(7) . . ?
C38 C37 C26 119.2(7) . . ?
C36 C37 C26 123.8(7) . . ?
C39 C38 C37 124.7(7) . . ?
C39 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
C38 C39 C40 118.0(7) . . ?
C38 C39 C19 119.8(7) . . ?
C40 C39 C19 122.2(7) . . ?
O11 C40 C39 123.3(7) . . ?
O11 C40 C35 117.9(7) . . ?
C39 C40 C35 118.7(7) . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 H44A 109.5 . . ?
O12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O14 C45 O13 121.5(10) . . ?
O14 C45 C46 124.3(11) . . ?
O13 C45 C46 113.2(11) . . ?
C47 C46 C51 118.4(10) . . ?
C47 C46 C45 123.2(10) . . ?
C51 C46 C45 118.3(10) . . ?
C46 C47 C48 121.4(12) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 117.8(12) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 118.8(10) . . ?
C50 C49 C81 125.1(9) . . ?
C48 C49 C81 116.0(10) . . ?
C49 C50 C51 124.2(11) . . ?
C49 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C46 C51 C50 119.2(10) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
O16 C52 O15 125.5(10) . . ?
O16 C52 C53 113.4(10) . . ?
O15 C52 C53 121.1(10) . . ?
C54 C53 C58 118.7(9) . . ?
C54 C53 C52 124.7(9) . . ?
C58 C53 C52 116.5(10) . . ?
C53 C54 C55 121.5(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C54 123.6(10) . . ?
C56 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C55 C56 C57 118.1(9) . . ?
C55 C56 C83 124.4(10) . . ?
C57 C56 C83 117.4(8) . . ?
C58 C57 C56 112.8(10) . . ?
C58 C57 H57 123.6 . . ?
C56 C57 H57 123.6 . . ?
C53 C58 C57 124.3(11) . . ?
C53 C58 H58 117.9 . . ?
C57 C58 H58 117.8 . . ?
O18 C59 O17 120.7(10) . . ?
O18 C59 C60 128.8(11) . . ?
O17 C59 C60 110.2(12) . . ?
O18 C59 Cd3 62.9(7) . 1_454 ?
O17 C59 Cd3 57.8(4) . 1_454 ?
C60 C59 Cd3 167.1(11) . 1_454 ?
C61 C60 C65 120.1(8) . . ?
C61 C60 C59 125.2(9) . . ?
C65 C60 C59 114.6(10) . . ?
C62 C61 C60 120.8(9) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 118.3(9) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C64 C63 C62 119.6(8) . . ?
C64 C63 C73 124.5(8) . . ?
C62 C63 C73 115.9(8) . . ?
C65 C64 C63 123.2(9) . . ?
C65 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C64 C65 C60 117.5(9) . . ?
C64 C65 H65 121.2 . . ?
C60 C65 H65 121.2 . . ?
O19 C66 O20 120.1(13) . . ?
O19 C66 C67 122.8(16) . . ?
O20 C66 C67 117.0(12) . . ?
O19 C66 Cd3 63.6(8) . 1_554 ?
O20 C66 Cd3 56.6(6) . 1_554 ?
C67 C66 Cd3 171.3(12) . 1_554 ?
C68 C67 C72 120.0 . . ?
C68 C67 C66 118.8(9) . . ?
C72 C67 C66 121.2(9) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C75 125.1(7) . . ?
C69 C70 C75 114.7(7) . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C74 C73 C78 121.3(8) . . ?
C74 C73 C63 121.0(8) . . ?
C78 C73 C63 117.7(8) . . ?
C73 C74 C75 124.6(8) . . ?
C73 C74 H74 117.7 . . ?
C75 C74 H74 117.7 . . ?
C74 C75 C70 121.1(7) . . ?
C74 C75 C76 114.4(8) . . ?
C70 C75 C76 123.6(8) . . ?
C77 C76 C75 123.2(8) . . ?
C77 C76 O25 119.2(8) . . ?
C75 C76 O25 116.6(7) . . ?
C76 C77 C78 118.3(8) . . ?
C76 C77 C79 121.4(8) . . ?
C78 C77 C79 120.0(7) . . ?
O23 C78 C73 127.0(7) . . ?
O23 C78 C77 114.8(7) . . ?
C73 C78 C77 118.1(7) . . ?
C84 C79 C80 120.4(8) . . ?
C84 C79 C77 121.2(7) . . ?
C80 C79 C77 118.4(8) . . ?
C79 C80 C81 118.9(9) . . ?
C79 C80 O22 119.6(8) . . ?
C81 C80 O22 121.4(8) . . ?
C82 C81 C80 119.4(8) . . ?
C82 C81 C49 118.9(8) . . ?
C80 C81 C49 120.9(8) . . ?
C83 C82 C81 121.7(8) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 119.8(8) . . ?
C82 C83 C56 119.1(8) . . ?
C84 C83 C56 121.0(8) . . ?
O21 C84 C79 116.7(8) . . ?
O21 C84 C83 123.5(8) . . ?
C79 C84 C83 119.5(8) . . ?
O23 C85 H85A 109.5 . . ?
O23 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O23 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O25 C86 H86A 109.5 . . ?
O25 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O25 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O21 C87 H87A 109.5 . . ?
O21 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O21 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O22 C88 H88A 109.4 . . ?
O22 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O22 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O13 Cd1 O1 98.9(2) . . ?
O13 Cd1 O7 90.8(3) . 1_565 ?
O1 Cd1 O7 101.9(2) . 1_565 ?
O13 Cd1 O8 147.4(3) . 1_565 ?
O1 Cd1 O8 94.9(2) . 1_565 ?
O7 Cd1 O8 57.4(2) 1_565 1_565 ?
O13 Cd1 O6 114.7(2) . 1_465 ?
O1 Cd1 O6 92.8(2) . 1_465 ?
O7 Cd1 O6 148.28(18) 1_565 1_465 ?
O8 Cd1 O6 93.8(2) 1_565 1_465 ?
O13 Cd1 O5 97.4(2) . 1_465 ?
O1 Cd1 O5 149.5(2) . 1_465 ?
O7 Cd1 O5 103.4(2) 1_565 1_465 ?
O8 Cd1 O5 84.8(2) 1_565 1_465 ?
O6 Cd1 O5 56.9(2) 1_465 1_465 ?
O13 Cd1 C15 108.2(3) . 1_465 ?
O1 Cd1 C15 123.8(3) . 1_465 ?
O7 Cd1 C15 125.3(3) 1_565 1_465 ?
O8 Cd1 C15 87.8(2) 1_565 1_465 ?
O6 Cd1 C15 31.1(3) 1_465 1_465 ?
O5 Cd1 C15 25.8(2) 1_465 1_465 ?
O13 Cd1 C22 120.1(3) . 1_565 ?
O1 Cd1 C22 98.3(2) . 1_565 ?
O7 Cd1 C22 29.5(2) 1_565 1_565 ?
O8 Cd1 C22 28.0(2) 1_565 1_565 ?
O6 Cd1 C22 121.1(2) 1_465 1_565 ?
O5 Cd1 C22 95.4(2) 1_465 1_565 ?
C15 Cd1 C22 108.2(3) 1_465 1_565 ?
O14 Cd2 O2 95.6(3) . . ?
O14 Cd2 O16 94.9(3) . 2_585 ?
O2 Cd2 O16 168.9(2) . 2_585 ?
O14 Cd2 O6 85.9(3) . 1_465 ?
O2 Cd2 O6 86.6(2) . 1_465 ?
O16 Cd2 O6 90.7(2) 2_585 1_465 ?
O14 Cd2 O3 166.5(3) . 2_676 ?
O2 Cd2 O3 83.6(2) . 2_676 ?
O16 Cd2 O3 87.0(2) 2_585 2_676 ?
O6 Cd2 O3 107.40(18) 1_465 2_676 ?
O14 Cd2 O19 89.8(4) . 2_675 ?
O2 Cd2 O19 95.0(3) . 2_675 ?
O16 Cd2 O19 88.6(2) 2_585 2_675 ?
O6 Cd2 O19 175.6(3) 1_465 2_675 ?
O3 Cd2 O19 76.9(3) 2_676 2_675 ?
O15 Cd3 O20 142.9(4) 1_646 1_556 ?
O15 Cd3 O17 97.8(3) 1_646 1_656 ?
O20 Cd3 O17 100.3(3) 1_556 1_656 ?
O15 Cd3 O3 97.2(2) 1_646 . ?
O20 Cd3 O3 90.5(2) 1_556 . ?
O17 Cd3 O3 138.3(2) 1_656 . ?
O15 Cd3 O18 83.4(3) 1_646 1_656 ?
O20 Cd3 O18 79.0(3) 1_556 1_656 ?
O17 Cd3 O18 58.4(3) 1_656 1_656 ?
O3 Cd3 O18 162.4(2) . 1_656 ?
O15 Cd3 O4 90.4(3) 1_646 . ?
O20 Cd3 O4 122.5(3) 1_556 . ?
O17 Cd3 O4 87.4(2) 1_656 . ?
O3 Cd3 O4 53.8(2) . . ?
O18 Cd3 O4 143.7(2) 1_656 . ?
O15 Cd3 O19 87.2(3) 1_646 1_556 ?
O20 Cd3 O19 59.6(3) 1_556 1_556 ?
O17 Cd3 O19 143.7(2) 1_656 1_556 ?
O3 Cd3 O19 75.7(2) . 1_556 ?
O18 Cd3 O19 86.8(3) 1_656 1_556 ?
O4 Cd3 O19 128.7(2) . 1_556 ?
O15 Cd3 C59 89.8(3) 1_646 1_656 ?
O20 Cd3 C59 88.4(3) 1_556 1_656 ?
O17 Cd3 C59 32.4(4) 1_656 1_656 ?
O3 Cd3 C59 169.8(4) . 1_656 ?
O18 Cd3 C59 26.0(3) 1_656 1_656 ?
O4 Cd3 C59 119.0(4) . 1_656 ?
O19 Cd3 C59 112.3(4) 1_556 1_656 ?
O15 Cd3 C66 112.2(5) 1_646 1_556 ?
O20 Cd3 C66 33.6(4) 1_556 1_556 ?
O17 Cd3 C66 128.0(3) 1_656 1_556 ?
O3 Cd3 C66 80.3(3) . 1_556 ?
O18 Cd3 C66 83.2(3) 1_656 1_556 ?
O4 Cd3 C66 131.5(3) . 1_556 ?
O19 Cd3 C66 26.0(4) 1_556 1_556 ?
C59 Cd3 C66 104.0(4) 1_656 1_556 ?
O15 Cd3 C8 94.4(3) 1_646 . ?
O20 Cd3 C8 107.7(3) 1_556 . ?
O17 Cd3 C8 113.1(2) 1_656 . ?
O3 Cd3 C8 26.9(2) . . ?
O18 Cd3 C8 170.6(3) 1_656 . ?
O4 Cd3 C8 26.9(2) . . ?
O19 Cd3 C8 102.2(3) 1_556 . ?
C59 Cd3 C8 145.4(4) 1_656 . ?
C66 Cd3 C8 106.0(3) 1_556 . ?
C1 O1 Cd1 130.3(5) . . ?
C1 O2 Cd2 135.5(6) . . ?
C8 O3 Cd3 94.6(5) . . ?
C8 O3 Cd2 140.3(6) . 2_676 ?
Cd3 O3 Cd2 98.42(19) . 2_676 ?
C8 O4 Cd3 89.7(6) . . ?
C15 O5 Cd1 92.1(6) . 1_645 ?
C15 O6 Cd2 128.2(5) . 1_645 ?
C15 O6 Cd1 87.2(6) . 1_645 ?
Cd2 O6 Cd1 101.23(18) 1_645 1_645 ?
C22 O7 Cd1 91.0(5) . 1_545 ?
C22 O8 Cd1 92.4(5) . 1_545 ?
C34 O9 C41 110.0(7) . . ?
C30 O10 C42 116.9(6) . . ?
C40 O11 C43 118.9(7) . . ?
C36 O12 C44 114.6(6) . . ?
C45 O13 Cd1 110.9(7) . . ?
C45 O14 Cd2 165.3(9) . . ?
C52 O15 Cd3 130.6(7) . 1_464 ?
C52 O16 Cd2 137.9(7) . 2_585 ?
C59 O17 Cd3 89.8(7) . 1_454 ?
C59 O18 Cd3 91.1(7) . 1_454 ?
C66 O19 Cd2 124.7(9) . 2_675 ?
C66 O19 Cd3 90.4(11) . 1_554 ?
Cd2 O19 Cd3 94.8(3) 2_675 1_554 ?
C66 O20 Cd3 89.8(7) . 1_554 ?
C87 O21 C84 117.0(11) . . ?
C88 O22 C80 122.9(12) . . ?
C78 O23 C85 117.4(7) . . ?
C76 O25 C86 105.0(13) . . ?

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
O2 C1 C2 C3 17.3(16) . . . . ?
O1 C1 C2 C3 -167.2(11) . . . . ?
O2 C1 C2 C7 -160.3(9) . . . . ?
O1 C1 C2 C7 15.2(13) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C1 C2 C3 C4 -178.3(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -3.2(19) . . . . ?
C3 C4 C5 C33 170.1(12) . . . . ?
C4 C5 C6 C7 1.6(15) . . . . ?
C33 C5 C6 C7 -171.5(8) . . . . ?
C5 C6 C7 C2 0.4(15) . . . . ?
C3 C2 C7 C6 -1.0(16) . . . . ?
C1 C2 C7 C6 176.8(9) . . . . ?
O3 C8 C9 C10 16.7(12) . . . . ?
O4 C8 C9 C10 -164.8(9) . . . . ?
O3 C8 C9 C14 -163.8(9) . . . . ?
O4 C8 C9 C14 14.7(14) . . . . ?
C14 C9 C10 C11 -3.3(13) . . . . ?
C8 C9 C10 C11 176.2(8) . . . . ?
C9 C10 C11 C12 2.2(14) . . . . ?
C10 C11 C12 C13 1.5(14) . . . . ?
C10 C11 C12 C31 -175.4(8) . . . . ?
C11 C12 C13 C14 -4.1(13) . . . . ?
C31 C12 C13 C14 172.7(8) . . . . ?
C12 C13 C14 C9 3.1(14) . . . . ?
C10 C9 C14 C13 0.7(14) . . . . ?
C8 C9 C14 C13 -178.7(8) . . . . ?
O5 C15 C16 C21 -176.4(9) . . . . ?
O6 C15 C16 C21 1.3(11) . . . . ?
Cd1 C15 C16 C21 -26(4) 1_645 . . . ?
O5 C15 C16 C17 7.9(12) . . . . ?
O6 C15 C16 C17 -174.4(6) . . . . ?
Cd1 C15 C16 C17 158(3) 1_645 . . . ?
C21 C16 C17 C18 1.5(11) . . . . ?
C15 C16 C17 C18 177.5(7) . . . . ?
C16 C17 C18 C19 -4.4(11) . . . . ?
C17 C18 C19 C20 5.6(11) . . . . ?
C17 C18 C19 C39 -170.8(7) . . . . ?
C18 C19 C20 C21 -3.9(11) . . . . ?
C39 C19 C20 C21 172.5(7) . . . . ?
C17 C16 C21 C20 -0.1(12) . . . . ?
C15 C16 C21 C20 -175.5(7) . . . . ?
C19 C20 C21 C16 1.3(12) . . . . ?
O8 C22 C23 C28 175.7(9) . . . . ?
O7 C22 C23 C28 -14.1(13) . . . . ?
O8 C22 C23 C24 -1.8(13) . . . . ?
O7 C22 C23 C24 168.5(8) . . . . ?
C28 C23 C24 C25 1.6(14) . . . . ?
C22 C23 C24 C25 179.0(8) . . . . ?
C23 C24 C25 C26 2.2(12) . . . . ?
C24 C25 C26 C27 -5.8(13) . . . . ?
C24 C25 C26 C37 178.1(7) . . . . ?
C25 C26 C27 C28 5.5(14) . . . . ?
C37 C26 C27 C28 -178.3(8) . . . . ?
C24 C23 C28 C27 -1.9(15) . . . . ?
C22 C23 C28 C27 -179.3(9) . . . . ?
C26 C27 C28 C23 -1.6(15) . . . . ?
C34 C29 C30 C31 0.0(13) . . . . ?
C35 C29 C30 C31 178.8(8) . . . . ?
C34 C29 C30 O10 -180.0(7) . . . . ?
C35 C29 C30 O10 -1.2(12) . . . . ?
O10 C30 C31 C32 179.5(8) . . . . ?
C29 C30 C31 C32 -0.6(14) . . . . ?
O10 C30 C31 C12 6.0(14) . . . . ?
C29 C30 C31 C12 -174.0(8) . . . . ?
C11 C12 C31 C32 57.8(12) . . . . ?
C13 C12 C31 C32 -118.9(9) . . . . ?
C11 C12 C31 C30 -128.3(10) . . . . ?
C13 C12 C31 C30 54.9(13) . . . . ?
C30 C31 C32 C33 3.6(14) . . . . ?
C12 C31 C32 C33 177.7(8) . . . . ?
C31 C32 C33 C34 -6.1(14) . . . . ?
C31 C32 C33 C5 -177.0(9) . . . . ?
C6 C5 C33 C34 -123.1(11) . . . . ?
C4 C5 C33 C34 63.8(14) . . . . ?
C6 C5 C33 C32 47.2(13) . . . . ?
C4 C5 C33 C32 -125.9(11) . . . . ?
C30 C29 C34 C33 -2.7(13) . . . . ?
C35 C29 C34 C33 178.5(8) . . . . ?
C30 C29 C34 O9 -179.6(7) . . . . ?
C35 C29 C34 O9 1.7(11) . . . . ?
C32 C33 C34 C29 5.7(14) . . . . ?
C5 C33 C34 C29 176.0(8) . . . . ?
C32 C33 C34 O9 -177.6(8) . . . . ?
C5 C33 C34 O9 -7.3(14) . . . . ?
C34 C29 C35 C36 -66.3(11) . . . . ?
C30 C29 C35 C36 114.9(9) . . . . ?
C34 C29 C35 C40 113.1(9) . . . . ?
C30 C29 C35 C40 -65.6(10) . . . . ?
C40 C35 C36 O12 -175.0(7) . . . . ?
C29 C35 C36 O12 4.5(12) . . . . ?
C40 C35 C36 C37 -3.4(12) . . . . ?
C29 C35 C36 C37 176.1(7) . . . . ?
C35 C36 C37 C38 1.1(12) . . . . ?
O12 C36 C37 C38 173.1(7) . . . . ?
C35 C36 C37 C26 -170.3(8) . . . . ?
O12 C36 C37 C26 1.7(12) . . . . ?
C25 C26 C37 C38 140.5(8) . . . . ?
C27 C26 C37 C38 -35.7(12) . . . . ?
C25 C26 C37 C36 -48.3(12) . . . . ?
C27 C26 C37 C36 135.5(9) . . . . ?
C36 C37 C38 C39 1.7(13) . . . . ?
C26 C37 C38 C39 173.5(8) . . . . ?
C37 C38 C39 C40 -2.0(13) . . . . ?
C37 C38 C39 C19 179.9(8) . . . . ?
C18 C19 C39 C38 125.5(8) . . . . ?
C20 C19 C39 C38 -50.8(11) . . . . ?
C18 C19 C39 C40 -52.6(11) . . . . ?
C20 C19 C39 C40 131.1(8) . . . . ?
C38 C39 C40 O11 -176.7(7) . . . . ?
C19 C39 C40 O11 1.4(12) . . . . ?
C38 C39 C40 C35 -0.4(12) . . . . ?
C19 C39 C40 C35 177.7(7) . . . . ?
C36 C35 C40 O11 179.5(7) . . . . ?
C29 C35 C40 O11 0.0(11) . . . . ?
C36 C35 C40 C39 3.0(12) . . . . ?
C29 C35 C40 C39 -176.5(7) . . . . ?
O14 C45 C46 C47 164.5(12) . . . . ?
O13 C45 C46 C47 -4.2(15) . . . . ?
O14 C45 C46 C51 -17.8(16) . . . . ?
O13 C45 C46 C51 173.6(9) . . . . ?
C51 C46 C47 C48 -1.5(19) . . . . ?
C45 C46 C47 C48 176.2(11) . . . . ?
C46 C47 C48 C49 -3(2) . . . . ?
C47 C48 C49 C50 2.6(18) . . . . ?
C47 C48 C49 C81 178.1(10) . . . . ?
C48 C49 C50 C51 1.7(18) . . . . ?
C81 C49 C50 C51 -173.4(10) . . . . ?
C47 C46 C51 C50 5.6(17) . . . . ?
C45 C46 C51 C50 -172.2(9) . . . . ?
C49 C50 C51 C46 -5.9(19) . . . . ?
O16 C52 C53 C54 17.9(16) . . . . ?
O15 C52 C53 C54 -164.6(12) . . . . ?
O16 C52 C53 C58 -164.7(10) . . . . ?
O15 C52 C53 C58 12.8(16) . . . . ?
C58 C53 C54 C55 6.9(18) . . . . ?
C52 C53 C54 C55 -175.7(10) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C55 C56 C57 -8.8(18) . . . . ?
C54 C55 C56 C83 168.4(10) . . . . ?
C55 C56 C57 C58 6.9(15) . . . . ?
C83 C56 C57 C58 -170.5(9) . . . . ?
C54 C53 C58 C57 -8.3(18) . . . . ?
C52 C53 C58 C57 174.1(10) . . . . ?
C56 C57 C58 C53 1.2(16) . . . . ?
O18 C59 C60 C61 169.7(12) . . . . ?
O17 C59 C60 C61 -16.2(13) . . . . ?
Cd3 C59 C60 C61 -37(3) 1_454 . . . ?
O18 C59 C60 C65 -5.3(18) . . . . ?
O17 C59 C60 C65 168.8(8) . . . . ?
Cd3 C59 C60 C65 148(3) 1_454 . . . ?
C65 C60 C61 C62 -5.7(14) . . . . ?
C59 C60 C61 C62 179.5(10) . . . . ?
C60 C61 C62 C63 4.4(14) . . . . ?
C61 C62 C63 C64 -4.3(14) . . . . ?
C61 C62 C63 C73 177.5(8) . . . . ?
C62 C63 C64 C65 5.7(16) . . . . ?
C73 C63 C64 C65 -176.1(10) . . . . ?
C63 C64 C65 C60 -6.8(16) . . . . ?
C61 C60 C65 C64 6.7(15) . . . . ?
C59 C60 C65 C64 -178.0(9) . . . . ?
O19 C66 C67 C68 -5.7(17) . . . . ?
O20 C66 C67 C68 170.6(8) . . . . ?
O19 C66 C67 C72 173.6(11) . . . . ?
O20 C66 C67 C72 -10.2(14) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C69 179.2(9) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C69 C70 C75 174.6(8) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C75 C70 C71 C72 -174.0(8) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C66 C67 C72 C71 -179.2(10) . . . . ?
C64 C63 C73 C74 136.2(10) . . . . ?
C62 C63 C73 C74 -45.6(13) . . . . ?
C64 C63 C73 C78 -43.9(13) . . . . ?
C62 C63 C73 C78 134.3(9) . . . . ?
C78 C73 C74 C75 3.1(15) . . . . ?
C63 C73 C74 C75 -177.0(9) . . . . ?
C73 C74 C75 C70 -171.4(9) . . . . ?
C73 C74 C75 C76 -2.2(14) . . . . ?
C71 C70 C75 C74 126.9(8) . . . . ?
C69 C70 C75 C74 -47.3(11) . . . . ?
C71 C70 C75 C76 -41.3(12) . . . . ?
C69 C70 C75 C76 144.5(8) . . . . ?
C74 C75 C76 C77 0.1(14) . . . . ?
C70 C75 C76 C77 169.1(10) . . . . ?
C74 C75 C76 O25 -168.0(9) . . . . ?
C70 C75 C76 O25 1.0(15) . . . . ?
C75 C76 C77 C78 0.9(15) . . . . ?
O25 C76 C77 C78 168.7(9) . . . . ?
C75 C76 C77 C79 -174.3(9) . . . . ?
O25 C76 C77 C79 -6.4(15) . . . . ?
C74 C73 C78 O23 -178.3(9) . . . . ?
C63 C73 C78 O23 1.8(14) . . . . ?
C74 C73 C78 C77 -1.8(13) . . . . ?
C63 C73 C78 C77 178.3(8) . . . . ?
C76 C77 C78 O23 176.9(9) . . . . ?
C79 C77 C78 O23 -7.9(12) . . . . ?
C76 C77 C78 C73 -0.1(13) . . . . ?
C79 C77 C78 C73 175.1(8) . . . . ?
C76 C77 C79 C84 104.9(11) . . . . ?
C78 C77 C79 C84 -70.2(13) . . . . ?
C76 C77 C79 C80 -72.7(13) . . . . ?
C78 C77 C79 C80 112.3(10) . . . . ?
C84 C79 C80 C81 -0.5(14) . . . . ?
C77 C79 C80 C81 177.0(9) . . . . ?
C84 C79 C80 O22 175.8(9) . . . . ?
C77 C79 C80 O22 -6.6(13) . . . . ?
C79 C80 C81 C82 3.6(14) . . . . ?
O22 C80 C81 C82 -172.7(9) . . . . ?
C79 C80 C81 C49 173.3(8) . . . . ?
O22 C80 C81 C49 -3.0(14) . . . . ?
C50 C49 C81 C82 111.8(13) . . . . ?
C48 C49 C81 C82 -63.5(13) . . . . ?
C50 C49 C81 C80 -58.0(15) . . . . ?
C48 C49 C81 C80 126.8(11) . . . . ?
C80 C81 C82 C83 -1.6(16) . . . . ?
C49 C81 C82 C83 -171.5(10) . . . . ?
C81 C82 C83 C84 -3.5(16) . . . . ?
C81 C82 C83 C56 172.8(9) . . . . ?
C55 C56 C83 C82 -128.5(12) . . . . ?
C57 C56 C83 C82 48.7(14) . . . . ?
C55 C56 C83 C84 47.7(15) . . . . ?
C57 C56 C83 C84 -135.1(10) . . . . ?
C80 C79 C84 O21 -177.5(9) . . . . ?
C77 C79 C84 O21 5.0(14) . . . . ?
C80 C79 C84 C83 -4.4(14) . . . . ?
C77 C79 C84 C83 178.1(8) . . . . ?
C82 C83 C84 O21 179.1(10) . . . . ?
C56 C83 C84 O21 2.9(15) . . . . ?
C82 C83 C84 C79 6.5(15) . . . . ?
C56 C83 C84 C79 -169.7(9) . . . . ?
O2 C1 O1 Cd1 3.4(15) . . . . ?
C2 C1 O1 Cd1 -171.4(5) . . . . ?
O1 C1 O2 Cd2 17.1(16) . . . . ?
C2 C1 O2 Cd2 -168.1(6) . . . . ?
O4 C8 O3 Cd3 0.6(10) . . . . ?
C9 C8 O3 Cd3 179.1(6) . . . . ?
O4 C8 O3 Cd2 -108.6(10) . . . 2_676 ?
C9 C8 O3 Cd2 69.9(11) . . . 2_676 ?
Cd3 C8 O3 Cd2 -109.1(8) . . . 2_676 ?
O3 C8 O4 Cd3 -0.5(9) . . . . ?
C9 C8 O4 Cd3 -179.0(7) . . . . ?
O6 C15 O5 Cd1 -3.8(9) . . . 1_645 ?
C16 C15 O5 Cd1 173.5(8) . . . 1_645 ?
O5 C15 O6 Cd2 -98.2(10) . . . 1_645 ?
C16 C15 O6 Cd2 84.0(8) . . . 1_645 ?
Cd1 C15 O6 Cd2 -102.1(5) 1_645 . . 1_645 ?
O5 C15 O6 Cd1 3.8(9) . . . 1_645 ?
C16 C15 O6 Cd1 -173.9(5) . . . 1_645 ?
O8 C22 O7 Cd1 -4.1(8) . . . 1_545 ?
C23 C22 O7 Cd1 -174.8(7) . . . 1_545 ?
O7 C22 O8 Cd1 4.1(8) . . . 1_545 ?
C23 C22 O8 Cd1 174.2(8) . . . 1_545 ?
C29 C34 O9 C41 -100.0(9) . . . . ?
C33 C34 O9 C41 83.1(10) . . . . ?
C31 C30 O10 C42 63.2(11) . . . . ?
C29 C30 O10 C42 -116.8(9) . . . . ?
C39 C40 O11 C43 -62.5(11) . . . . ?
C35 C40 O11 C43 121.2(8) . . . . ?
C35 C36 O12 C44 -74.8(10) . . . . ?
C37 C36 O12 C44 113.2(8) . . . . ?
O14 C45 O13 Cd1 10.3(13) . . . . ?
C46 C45 O13 Cd1 179.3(6) . . . . ?
O13 C45 O14 Cd2 -43(4) . . . . ?
C46 C45 O14 Cd2 149(3) . . . . ?
O16 C52 O15 Cd3 -12.3(18) . . . 1_464 ?
C53 C52 O15 Cd3 170.6(7) . . . 1_464 ?
O15 C52 O16 Cd2 -6.8(18) . . . 2_585 ?
C53 C52 O16 Cd2 170.5(6) . . . 2_585 ?
O18 C59 O17 Cd3 0.1(12) . . . 1_454 ?
C60 C59 O17 Cd3 -174.6(7) . . . 1_454 ?
O17 C59 O18 Cd3 -0.1(12) . . . 1_454 ?
C60 C59 O18 Cd3 173.5(11) . . . 1_454 ?
O20 C66 O19 Cd2 -99.2(12) . . . 2_675 ?
C67 C66 O19 Cd2 77.0(18) . . . 2_675 ?
Cd3 C66 O19 Cd2 -96.2(10) 1_554 . . 2_675 ?
O20 C66 O19 Cd3 -3.0(12) . . . 1_554 ?
C67 C66 O19 Cd3 173.2(11) . . . 1_554 ?
O19 C66 O20 Cd3 3.2(13) . . . 1_554 ?
C67 C66 O20 Cd3 -173.2(9) . . . 1_554 ?
C79 C84 O21 C87 -112.8(14) . . . . ?
C83 C84 O21 C87 74.4(16) . . . . ?
C79 C80 O22 C88 122.1(13) . . . . ?
C81 C80 O22 C88 -61.7(16) . . . . ?
C73 C78 O23 C85 -67.7(12) . . . . ?
C77 C78 O23 C85 115.7(9) . . . . ?
C77 C76 O25 C86 122.2(12) . . . . ?
C75 C76 O25 C86 -69.2(14) . . . . ?

_refine_diff_density_max         5.400
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.164

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_cdmof8
_database_code_depnum_ccdc_archive 'CCDC 1048248'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H60 Cd3 O24, C12 H28 CD N4 O6, 4(C3 H7 N O)'
_chemical_formula_sum            'C112 H116 Cd4 N8 O34'
_chemical_formula_weight         2567.72

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.4562(18)
_cell_length_b                   16.278(2)
_cell_length_c                   18.346(2)
_cell_angle_alpha                108.559(2)
_cell_angle_beta                 103.799(2)
_cell_angle_gamma                108.453(2)
_cell_volume                     3844.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16857
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      28.3

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23842
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.264
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             16857
_reflns_number_gt                10187
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16857
_refine_ls_number_parameters     572
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_ref         0.3398
_refine_ls_wR_factor_gt          0.2769
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.5540(6) 0.0245(6) -0.3102(4) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.5949(6) 0.1274(6) -0.2552(4) 0.0385(6) Uani 1 1 d . . . . .
C3 C 0.6437(6) 0.1930(5) -0.2780(4) 0.0385(6) Uani 1 1 d . . . . .
H3 H 0.6561 0.1735 -0.3264 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6762(6) 0.2916(6) -0.2284(4) 0.0385(6) Uani 1 1 d . . . . .
H4 H 0.7093 0.3368 -0.2445 0.046 Uiso 1 1 calc R U . . .
N4 N 0.7024(13) 0.3744(9) 0.1998(11) 0.152(8) Uani 1 1 d . . . . .
C5 C 0.6589(6) 0.3212(6) -0.1558(4) 0.0385(6) Uani 1 1 d . . . . .
C6 C 0.6115(6) 0.2548(6) -0.1322(4) 0.0385(6) Uani 1 1 d . . . . .
H6 H 0.6004 0.2747 -0.0833 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5796(6) 0.1581(6) -0.1798(4) 0.0385(6) Uani 1 1 d . . . . .
H7 H 0.5482 0.1134 -0.1624 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5622(7) 0.7535(6) -0.3189(5) 0.0437(6) Uani 1 1 d . . . . .
C9 C 0.5928(7) 0.7073(6) -0.2685(5) 0.0437(6) Uani 1 1 d . . . . .
C10 C 0.5284(7) 0.6136(6) -0.2837(5) 0.0437(6) Uani 1 1 d . . . . .
H10 H 0.4664 0.5819 -0.3261 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5573(7) 0.5702(6) -0.2365(5) 0.0437(6) Uani 1 1 d . . . . .
H11 H 0.5159 0.5079 -0.2486 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6489(6) 0.6183(6) -0.1694(5) 0.0437(6) Uani 1 1 d . . . . .
C13 C 0.7129(7) 0.7096(6) -0.1569(5) 0.0437(6) Uani 1 1 d . . . . .
H13 H 0.7752 0.7412 -0.1150 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6846(7) 0.7526(6) -0.2056(5) 0.0437(6) Uani 1 1 d . . . . .
H14 H 0.7280 0.8130 -0.1960 0.052 Uiso 1 1 calc R U . . .
C15 C 1.3085(8) 0.8035(9) 0.4763(8) 0.0714(9) Uani 1 1 d . . . . .
C16 C 1.2086(8) 0.7721(8) 0.4126(8) 0.0714(9) Uani 1 1 d . . . . .
C17 C 1.1314(7) 0.6991(8) 0.4082(8) 0.0714(9) Uani 1 1 d . . . . .
H17 H 1.1402 0.6689 0.4428 0.086 Uiso 1 1 calc R U . . .
C18 C 1.0339(8) 0.6693(8) 0.3478(7) 0.0714(9) Uani 1 1 d . . . . .
H18 H 0.9805 0.6171 0.3415 0.086 Uiso 1 1 calc R U . . .
C19 C 1.0207(8) 0.7178(8) 0.3002(8) 0.0714(9) Uani 1 1 d . . . . .
C20 C 1.0933(8) 0.8011(8) 0.3214(7) 0.0714(9) Uani 1 1 d . . . . .
H20 H 1.0809 0.8436 0.3012 0.086 Uiso 1 1 calc R U . . .
C21 C 1.1872(8) 0.8259(9) 0.3730(7) 0.0714(9) Uani 1 1 d . . . . .
H21 H 1.2381 0.8815 0.3814 0.086 Uiso 1 1 calc R U . . .
O17 O 0.5789(8) 0.2875(6) 0.0805(6) 0.094(3) Uani 1 1 d . . . . .
C22 C 0.5569(6) 0.8229(6) 0.4400(4) 0.0379(18) Uani 1 1 d . . . . .
C23 C 0.5966(6) 0.7720(6) 0.3802(5) 0.0393(18) Uani 1 1 d . . . . .
C24 C 0.5911(7) 0.7840(6) 0.3076(5) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.5562 0.8170 0.2924 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6363(6) 0.7479(7) 0.2584(5) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.6306 0.7559 0.2097 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6911(6) 0.6993(6) 0.2799(4) 0.0393(18) Uani 1 1 d . . . . .
C27 C 0.6926(6) 0.6841(6) 0.3523(5) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.7269 0.6509 0.3680 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6441(6) 0.7178(6) 0.3990(5) 0.0436(19) Uani 1 1 d . . . . .
H28 H 0.6429 0.7041 0.4444 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6591(6) 0.4740(6) -0.1549(4) 0.0397(18) Uani 1 1 d . . . . .
H29 H 0.6282 0.4412 -0.2123 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6763(6) 0.5708(6) -0.1171(5) 0.0374(17) Uani 1 1 d . . . . .
C31 C 0.7178(5) 0.6158(5) -0.0296(4) 0.0324(16) Uani 1 1 d . . . . .
C32 C 0.7470(6) 0.5707(5) 0.0166(5) 0.0346(16) Uani 1 1 d . . . . .
C33 C 0.7334(6) 0.4766(5) -0.0241(4) 0.0351(16) Uani 1 1 d . . . . .
C34 C 0.6858(6) 0.4259(5) -0.1106(4) 0.0348(16) Uani 1 1 d . . . . .
C35 C 0.7866(6) 0.6186(5) 0.1082(4) 0.0341(16) Uani 1 1 d . . . . .
C36 C 0.7236(6) 0.6316(5) 0.1497(5) 0.0367(17) Uani 1 1 d . . . . .
C37 C 0.7538(6) 0.6743(6) 0.2361(5) 0.0380(17) Uani 1 1 d . . . . .
C38 C 0.8520(6) 0.7004(6) 0.2811(5) 0.0412(18) Uani 1 1 d . . . . .
H38 H 0.8739 0.7276 0.3388 0.049 Uiso 1 1 calc R U . . .
C39 C 0.9188(5) 0.6886(5) 0.2455(5) 0.0356(17) Uani 1 1 d . . . . .
C40 C 0.8852(5) 0.6489(5) 0.1576(5) 0.0352(16) Uani 1 1 d . . . . .
C41 C 0.8433(7) 0.4104(7) 0.0111(6) 0.060(3) Uani 1 1 d . . . . .
H41A H 0.8609 0.3803 0.0459 0.089 Uiso 1 1 calc R U . . .
H41B H 0.8229 0.3675 -0.0460 0.089 Uiso 1 1 calc R U . . .
H41C H 0.8991 0.4681 0.0251 0.089 Uiso 1 1 calc R U . . .
C56 C 0.637(2) 0.3203(12) 0.131(2) 0.41(4) Uani 1 1 d . . . . .
H56 H 0.6640 0.2770 0.1170 0.496 Uiso 1 1 calc R U . . .
C55 C 0.797(3) 0.4244(15) 0.2016(13) 0.30(3) Uani 1 1 d . . . . .
H55A H 0.8423 0.4642 0.2581 0.449 Uiso 1 1 calc R U . . .
H55B H 0.8204 0.3791 0.1754 0.449 Uiso 1 1 calc R U . . .
H55C H 0.7937 0.4635 0.1724 0.449 Uiso 1 1 calc R U . . .
C54 C 0.701(2) 0.398(2) 0.295(2) 0.38(4) Uani 1 1 d . . . . .
H54A H 0.7654 0.4440 0.3356 0.565 Uiso 1 1 calc R U . . .
H54B H 0.6538 0.4230 0.3016 0.565 Uiso 1 1 calc R U . . .
H54C H 0.6839 0.3398 0.3026 0.565 Uiso 1 1 calc R U . . .
C42 C 0.6543(7) 0.7322(6) 0.0068(6) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.6761 0.7996 0.0382 0.073 Uiso 1 1 calc R U . . .
H42B H 0.6175 0.7141 -0.0503 0.073 Uiso 1 1 calc R U . . .
H42C H 0.6132 0.6972 0.0285 0.073 Uiso 1 1 calc R U . . .
C43 C 0.5609(7) 0.5123(7) 0.0981(6) 0.057(2) Uani 1 1 d . . . . .
H43A H 0.4943 0.4939 0.0637 0.086 Uiso 1 1 calc R U . . .
H43B H 0.5810 0.4628 0.0757 0.086 Uiso 1 1 calc R U . . .
H43C H 0.5647 0.5215 0.1533 0.086 Uiso 1 1 calc R U . . .
C44 C 0.9918(12) 0.7074(10) 0.0944(10) 0.106(5) Uani 1 1 d . . . . .
H44A H 1.0355 0.6926 0.0686 0.159 Uiso 1 1 calc R U . . .
H44B H 0.9403 0.7106 0.0557 0.159 Uiso 1 1 calc R U . . .
H44C H 1.0279 0.7681 0.1422 0.159 Uiso 1 1 calc R U . . .
C45 C 0.6478(18) 0.1394(12) 0.1855(9) 0.147(9) Uani 1 1 d . . . . .
H45 H 0.5901 0.1286 0.1958 0.177 Uiso 1 1 calc R U . . .
C46 C 0.8180(12) 0.2024(13) 0.2409(11) 0.116(6) Uani 1 1 d . . . . .
H46A H 0.8709 0.2388 0.2943 0.175 Uiso 1 1 calc R U . . .
H46B H 0.8191 0.1418 0.2141 0.175 Uiso 1 1 calc R U . . .
H46C H 0.8257 0.2371 0.2074 0.175 Uiso 1 1 calc R U . . .
C47 C 0.7406(16) 0.2263(18) 0.3411(11) 0.215(16) Uani 1 1 d . . . . .
H47A H 0.8092 0.2589 0.3762 0.322 Uiso 1 1 calc R U . . .
H47B H 0.7108 0.2703 0.3509 0.322 Uiso 1 1 calc R U . . .
H47C H 0.7086 0.1743 0.3533 0.322 Uiso 1 1 calc R U . . .
C48 C 0.3600(9) 0.0212(9) 0.1219(6) 0.064(3) Uani 1 1 d . . . . .
H48 H 0.3794 0.0701 0.1740 0.077 Uiso 1 1 calc R U . . .
C49 C 0.2457(12) -0.1379(10) 0.0225(8) 0.102(5) Uani 1 1 d . . . . .
H49A H 0.1859 -0.1870 0.0157 0.153 Uiso 1 1 calc R U . . .
H49B H 0.2337 -0.1202 -0.0228 0.153 Uiso 1 1 calc R U . . .
H49C H 0.2953 -0.1616 0.0232 0.153 Uiso 1 1 calc R U . . .
C50 C 0.2267(10) -0.0624(11) 0.1535(9) 0.090(4) Uani 1 1 d . . . . .
H50A H 0.1695 -0.1225 0.1283 0.135 Uiso 1 1 calc R U . . .
H50B H 0.2699 -0.0566 0.2040 0.135 Uiso 1 1 calc R U . . .
H50C H 0.2069 -0.0109 0.1657 0.135 Uiso 1 1 calc R U . . .
C51 C 0.6835(9) 0.9662(7) 0.2402(7) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.6327 0.9809 0.2500 0.090 Uiso 1 1 calc R U . . .
C52 C 0.8380(11) 0.9629(14) 0.2979(13) 0.138(7) Uani 1 1 d . . . . .
H52A H 0.8835 0.9809 0.3522 0.207 Uiso 1 1 calc R U . . .
H52B H 0.8148 0.8956 0.2650 0.207 Uiso 1 1 calc R U . . .
H52C H 0.8705 0.9983 0.2717 0.207 Uiso 1 1 calc R U . . .
C53 C 0.7518(17) 1.0274(13) 0.3933(10) 0.186(12) Uani 1 1 d . . . . .
H53A H 0.8092 1.0370 0.4357 0.279 Uiso 1 1 calc R U . . .
H53B H 0.7486 1.0877 0.4028 0.279 Uiso 1 1 calc R U . . .
H53C H 0.6940 0.9841 0.3948 0.279 Uiso 1 1 calc R U . . .
Cd1 Cd 0.48569(4) -0.16603(4) -0.41158(3) 0.03326(19) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.0000 -0.5000 0.0385(2) Uani 1 2 d S . P . .
Cd3 Cd 0.5000 0.0000 0.0000 0.0643(3) Uani 1 2 d S . P . .
N1 N 0.2778(7) -0.0581(7) 0.0970(6) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.7297(9) 0.1875(7) 0.2506(7) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.7579(8) 0.9834(7) 0.3050(6) 0.082(3) Uani 1 1 d . . . . .
O1 O 0.5755(4) -0.0020(4) -0.3750(3) 0.0385(6) Uani 1 1 d . . . . .
O2 O 0.4993(4) -0.0385(4) -0.2940(3) 0.0385(6) Uani 1 1 d . . . . .
O3 O 0.4701(4) 0.7183(4) -0.3659(3) 0.0437(6) Uani 1 1 d . . . . .
O4 O 0.6213(4) 0.8297(4) -0.3148(3) 0.0437(6) Uani 1 1 d . . . . .
O5 O 1.3697(5) 0.8832(6) 0.4985(5) 0.0714(9) Uani 1 1 d . . . . .
O6 O 1.3235(5) 0.7494(6) 0.5050(5) 0.0714(9) Uani 1 1 d . . . . .
O7 O 0.5370(5) 0.7854(4) 0.4880(4) 0.0511(15) Uani 1 1 d . . . . .
O8 O 0.5490(5) 0.8949(5) 0.4349(4) 0.0581(18) Uani 1 1 d . . . . .
O9 O 0.7643(4) 0.4329(4) 0.0234(3) 0.0439(14) Uani 1 1 d . . . . .
O10 O 0.7371(4) 0.7110(4) 0.0128(3) 0.0408(13) Uani 1 1 d . . . . .
O11 O 0.6251(4) 0.6007(4) 0.1004(3) 0.0407(13) Uani 1 1 d . . . . .
O12 O 0.9496(4) 0.6343(4) 0.1195(3) 0.0426(13) Uani 1 1 d . . . . .
O13 O 0.6380(7) 0.1076(6) 0.1142(5) 0.089(3) Uani 1 1 d . . . . .
O14 O 0.4130(6) 0.0348(6) 0.0808(5) 0.079(2) Uani 1 1 d . . . . .
O15 O 0.5135(6) -0.1105(6) 0.0411(5) 0.076(2) Uani 1 1 d . . . . .
O16 O 0.6768(7) 0.9325(6) 0.1688(5) 0.083(2) 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 O2 1.273(10) . ?
C1 O1 1.289(9) . ?
C1 C2 1.474(10) . ?
C1 Cd1 2.740(8) . ?
C2 C3 1.345(11) . ?
C2 C7 1.418(10) . ?
C3 C4 1.414(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(10) . ?
C4 H4 0.9300 . ?
N4 C56 1.23(2) . ?
N4 C55 1.42(3) . ?
N4 C54 1.67(4) . ?
C5 C6 1.357(11) . ?
C5 C34 1.500(10) . ?
C6 C7 1.383(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.253(10) . ?
C8 O3 1.296(10) . ?
C8 C9 1.450(11) . ?
C8 Cd1 2.728(8) 1_565 ?
C9 C14 1.381(12) . ?
C9 C10 1.425(12) . ?
C10 C11 1.363(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(12) . ?
C12 C30 1.478(11) . ?
C13 C14 1.372(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.202(13) . ?
C15 O6 1.214(13) . ?
C15 C16 1.507(14) . ?
C16 C21 1.370(15) . ?
C16 C17 1.356(15) . ?
C17 C18 1.459(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.319(15) . ?
C19 C39 1.478(12) . ?
C20 C21 1.376(14) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O17 C56 0.969(18) . ?
C22 O8 1.246(10) . ?
C22 O7 1.263(10) . ?
C22 C23 1.526(10) . ?
C23 C28 1.384(11) . ?
C23 C24 1.393(11) . ?
C24 C25 1.369(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.423(11) . ?
C26 C37 1.471(10) . ?
C27 C28 1.366(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.377(11) . ?
C29 C30 1.408(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.411(10) . ?
C31 C32 1.372(10) . ?
C31 O10 1.387(8) . ?
C32 C33 1.394(10) . ?
C32 C35 1.476(10) . ?
C33 C34 1.402(10) . ?
C33 O9 1.379(9) . ?
C35 C36 1.398(11) . ?
C35 C40 1.403(11) . ?
C36 O11 1.399(9) . ?
C36 C37 1.398(10) . ?
C37 C38 1.391(11) . ?
C38 C39 1.377(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.418(10) . ?
C40 O12 1.383(9) . ?
C41 O9 1.427(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C56 H56 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C42 O10 1.416(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O11 1.448(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O12 1.434(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O13 1.194(15) . ?
C45 N2 1.30(2) . ?
C45 H45 0.9300 . ?
C46 N2 1.375(17) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N2 1.522(19) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O14 1.255(12) . ?
C48 N1 1.342(14) . ?
C48 H48 0.9300 . ?
C49 N1 1.393(15) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N1 1.451(15) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O16 1.213(13) . ?
C51 N3 1.321(16) . ?
C51 H51 0.9300 . ?
C52 N3 1.404(19) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 N3 1.588(19) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
Cd1 O7 2.194(6) 1_544 ?
Cd1 O3 2.263(5) 1_545 ?
Cd1 O6 2.273(7) 1_444 ?
Cd1 O1 2.361(5) . ?
Cd1 O2 2.380(5) . ?
Cd1 O4 2.439(5) 1_545 ?
Cd1 O5 2.630(7) 1_444 ?
Cd1 C8 2.728(8) 1_545 ?
Cd2 O8 2.208(5) 2_665 ?
Cd2 O8 2.208(5) 1_544 ?
Cd2 O5 2.278(8) 2_765 ?
Cd2 O5 2.278(8) 1_444 ?
Cd2 O1 2.327(5) . ?
Cd2 O1 2.327(5) 2_654 ?
Cd3 O15 2.208(8) . ?
Cd3 O15 2.208(8) 2_655 ?
Cd3 O13 2.275(9) 2_655 ?
Cd3 O13 2.275(9) . ?
Cd3 O14 2.286(8) . ?
Cd3 O14 2.286(8) 2_655 ?
O3 Cd1 2.263(5) 1_565 ?
O4 Cd1 2.439(5) 1_565 ?
O5 Cd2 2.278(7) 1_666 ?
O5 Cd1 2.630(7) 1_666 ?
O6 Cd1 2.273(7) 1_666 ?
O7 Cd1 2.194(6) 1_566 ?
O8 Cd2 2.208(5) 1_566 ?

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
O2 C1 O1 119.6(7) . . ?
O2 C1 C2 121.1(7) . . ?
O1 C1 C2 119.3(7) . . ?
O2 C1 Cd1 60.2(4) . . ?
O1 C1 Cd1 59.4(4) . . ?
C2 C1 Cd1 177.7(6) . . ?
C3 C2 C7 119.5(7) . . ?
C3 C2 C1 120.0(7) . . ?
C7 C2 C1 120.5(7) . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C56 N4 C55 117(3) . . ?
C56 N4 C54 131(3) . . ?
C55 N4 C54 112.3(15) . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 C34 122.6(7) . . ?
C4 C5 C34 117.8(7) . . ?
C5 C6 C7 121.0(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.7(8) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O3 118.9(7) . . ?
O4 C8 C9 121.7(8) . . ?
O3 C8 C9 119.3(8) . . ?
O4 C8 Cd1 63.3(4) . 1_565 ?
O3 C8 Cd1 55.5(4) . 1_565 ?
C9 C8 Cd1 173.8(7) . 1_565 ?
C14 C9 C10 118.7(8) . . ?
C14 C9 C8 120.9(8) . . ?
C10 C9 C8 120.3(8) . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.0(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.9(7) . . ?
C13 C12 C30 122.4(7) . . ?
C11 C12 C30 119.7(8) . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.9(8) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
O5 C15 O6 122.5(10) . . ?
O5 C15 C16 118.0(11) . . ?
O6 C15 C16 119.5(10) . . ?
C21 C16 C17 117.0(10) . . ?
C21 C16 C15 123.3(10) . . ?
C17 C16 C15 117.8(11) . . ?
C16 C17 C18 118.3(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.3(10) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 117.6(10) . . ?
C20 C19 C39 122.7(10) . . ?
C18 C19 C39 117.2(9) . . ?
C19 C20 C21 120.8(11) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 122.7(11) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
O8 C22 O7 129.3(7) . . ?
O8 C22 C23 116.1(7) . . ?
O7 C22 C23 114.6(7) . . ?
C28 C23 C24 118.4(7) . . ?
C28 C23 C22 121.1(7) . . ?
C24 C23 C22 120.3(7) . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 117.1(7) . . ?
C25 C26 C37 122.2(7) . . ?
C27 C26 C37 120.4(7) . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 121.3(8) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C34 C29 C30 123.0(7) . . ?
C34 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 116.3(7) . . ?
C29 C30 C12 119.6(7) . . ?
C31 C30 C12 124.1(7) . . ?
C32 C31 O10 117.4(6) . . ?
C32 C31 C30 122.2(7) . . ?
O10 C31 C30 120.2(7) . . ?
C31 C32 C33 119.1(7) . . ?
C31 C32 C35 120.7(7) . . ?
C33 C32 C35 120.1(7) . . ?
C34 C33 O9 120.6(7) . . ?
C34 C33 C32 121.1(7) . . ?
O9 C33 C32 118.2(6) . . ?
C29 C34 C33 118.0(7) . . ?
C29 C34 C5 119.1(7) . . ?
C33 C34 C5 122.9(7) . . ?
C36 C35 C40 116.8(7) . . ?
C36 C35 C32 119.8(7) . . ?
C40 C35 C32 123.3(7) . . ?
C35 C36 O11 116.8(7) . . ?
C35 C36 C37 123.9(7) . . ?
O11 C36 C37 119.2(7) . . ?
C38 C37 C36 116.0(7) . . ?
C38 C37 C26 119.8(7) . . ?
C36 C37 C26 124.0(7) . . ?
C37 C38 C39 124.0(7) . . ?
C37 C38 H38 118.0 . . ?
C39 C38 H38 118.0 . . ?
C38 C39 C40 117.6(7) . . ?
C38 C39 C19 118.8(8) . . ?
C40 C39 C19 123.6(8) . . ?
O12 C40 C35 119.0(6) . . ?
O12 C40 C39 119.3(6) . . ?
C35 C40 C39 121.6(7) . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O17 C56 N4 168(3) . . ?
O17 C56 H56 96.2 . . ?
N4 C56 H56 96.2 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 H44A 109.5 . . ?
O12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O13 C45 N2 128(2) . . ?
O13 C45 H45 116.1 . . ?
N2 C45 H45 116.1 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O14 C48 N1 125.4(10) . . ?
O14 C48 H48 117.3 . . ?
N1 C48 H48 117.3 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 C51 N3 124.6(12) . . ?
O16 C51 H51 117.7 . . ?
N3 C51 H51 117.7 . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 Cd1 O3 101.5(2) 1_544 1_545 ?
O7 Cd1 O6 94.2(3) 1_544 1_444 ?
O3 Cd1 O6 88.0(2) 1_545 1_444 ?
O7 Cd1 O1 93.9(2) 1_544 . ?
O3 Cd1 O1 143.92(19) 1_545 . ?
O6 Cd1 O1 123.4(2) 1_444 . ?
O7 Cd1 O2 148.9(2) 1_544 . ?
O3 Cd1 O2 101.20(19) 1_545 . ?
O6 Cd1 O2 107.5(3) 1_444 . ?
O1 Cd1 O2 55.70(18) . . ?
O7 Cd1 O4 90.2(2) 1_544 1_545 ?
O3 Cd1 O4 55.5(2) 1_545 1_545 ?
O6 Cd1 O4 143.3(2) 1_444 1_545 ?
O1 Cd1 O4 92.42(19) . 1_545 ?
O2 Cd1 O4 85.44(19) . 1_545 ?
O7 Cd1 O5 90.9(3) 1_544 1_444 ?
O3 Cd1 O5 137.8(2) 1_545 1_444 ?
O6 Cd1 O5 50.6(2) 1_444 1_444 ?
O1 Cd1 O5 73.4(2) . 1_444 ?
O2 Cd1 O5 86.4(2) . 1_444 ?
O4 Cd1 O5 165.9(2) 1_545 1_444 ?
O7 Cd1 C8 96.5(2) 1_544 1_545 ?
O3 Cd1 C8 28.2(2) 1_545 1_545 ?
O6 Cd1 C8 116.1(3) 1_444 1_545 ?
O1 Cd1 C8 118.3(2) . 1_545 ?
O2 Cd1 C8 93.6(2) . 1_545 ?
O4 Cd1 C8 27.3(2) 1_545 1_545 ?
O5 Cd1 C8 165.5(3) 1_444 1_545 ?
O7 Cd1 C1 121.6(2) 1_544 . ?
O3 Cd1 C1 124.2(2) 1_545 . ?
O6 Cd1 C1 119.0(3) 1_444 . ?
O1 Cd1 C1 28.0(2) . . ?
O2 Cd1 C1 27.7(2) . . ?
O4 Cd1 C1 88.5(2) 1_545 . ?
O5 Cd1 C1 79.0(2) 1_444 . ?
C8 Cd1 C1 107.4(2) 1_545 . ?
O8 Cd2 O8 180.0(3) 2_665 1_544 ?
O8 Cd2 O5 92.1(3) 2_665 2_765 ?
O8 Cd2 O5 87.9(3) 1_544 2_765 ?
O8 Cd2 O5 87.9(3) 2_665 1_444 ?
O8 Cd2 O5 92.1(3) 1_544 1_444 ?
O5 Cd2 O5 180.0 2_765 1_444 ?
O8 Cd2 O1 90.0(2) 2_665 . ?
O8 Cd2 O1 90.0(2) 1_544 . ?
O5 Cd2 O1 99.0(2) 2_765 . ?
O5 Cd2 O1 81.0(2) 1_444 . ?
O8 Cd2 O1 90.0(2) 2_665 2_654 ?
O8 Cd2 O1 90.0(2) 1_544 2_654 ?
O5 Cd2 O1 81.0(2) 2_765 2_654 ?
O5 Cd2 O1 99.0(2) 1_444 2_654 ?
O1 Cd2 O1 180.00(13) . 2_654 ?
O15 Cd3 O15 180.0 . 2_655 ?
O15 Cd3 O13 93.0(3) . 2_655 ?
O15 Cd3 O13 87.0(3) 2_655 2_655 ?
O15 Cd3 O13 87.0(3) . . ?
O15 Cd3 O13 93.0(3) 2_655 . ?
O13 Cd3 O13 180.0(5) 2_655 . ?
O15 Cd3 O14 91.2(3) . . ?
O15 Cd3 O14 88.8(3) 2_655 . ?
O13 Cd3 O14 93.4(3) 2_655 . ?
O13 Cd3 O14 86.6(3) . . ?
O15 Cd3 O14 88.8(3) . 2_655 ?
O15 Cd3 O14 91.2(3) 2_655 2_655 ?
O13 Cd3 O14 86.6(3) 2_655 2_655 ?
O13 Cd3 O14 93.4(3) . 2_655 ?
O14 Cd3 O14 180.0 . 2_655 ?
C48 N1 C49 121.9(11) . . ?
C48 N1 C50 117.9(10) . . ?
C49 N1 C50 119.9(12) . . ?
C45 N2 C46 119.7(15) . . ?
C45 N2 C47 127.0(15) . . ?
C46 N2 C47 113.2(13) . . ?
C51 N3 C52 122.9(13) . . ?
C51 N3 C53 116.4(14) . . ?
C52 N3 C53 120.6(15) . . ?
C1 O1 Cd2 124.7(5) . . ?
C1 O1 Cd1 92.6(5) . . ?
Cd2 O1 Cd1 98.25(19) . . ?
C1 O2 Cd1 92.1(4) . . ?
C8 O3 Cd1 96.3(5) . 1_565 ?
C8 O4 Cd1 89.3(5) . 1_565 ?
C15 O5 Cd2 157.2(9) . 1_666 ?
C15 O5 Cd1 84.7(7) . 1_666 ?
Cd2 O5 Cd1 92.2(2) 1_666 1_666 ?
C15 O6 Cd1 101.9(7) . 1_666 ?
C22 O7 Cd1 129.1(5) . 1_566 ?
C22 O8 Cd2 135.3(5) . 1_566 ?
C33 O9 C41 113.9(7) . . ?
C31 O10 C42 116.5(6) . . ?
C36 O11 C43 112.4(7) . . ?
C40 O12 C44 114.1(7) . . ?
C45 O13 Cd3 129.3(13) . . ?
C48 O14 Cd3 157.2(8) . . ?

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
O2 C1 C2 C3 -172.9(7) . . . . ?
O1 C1 C2 C3 8.3(11) . . . . ?
O2 C1 C2 C7 4.4(12) . . . . ?
O1 C1 C2 C7 -174.4(7) . . . . ?
C7 C2 C3 C4 -2.2(10) . . . . ?
C1 C2 C3 C4 175.1(7) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C3 C4 C5 C34 -173.8(7) . . . . ?
C4 C5 C6 C7 -0.6(12) . . . . ?
C34 C5 C6 C7 173.8(7) . . . . ?
C5 C6 C7 C2 -1.1(12) . . . . ?
C3 C2 C7 C6 2.5(11) . . . . ?
C1 C2 C7 C6 -174.8(7) . . . . ?
O4 C8 C9 C14 9.4(14) . . . . ?
O3 C8 C9 C14 -166.5(8) . . . . ?
O4 C8 C9 C10 -170.1(8) . . . . ?
O3 C8 C9 C10 14.0(13) . . . . ?
C14 C9 C10 C11 0.4(13) . . . . ?
C8 C9 C10 C11 179.9(8) . . . . ?
C9 C10 C11 C12 3.0(13) . . . . ?
C10 C11 C12 C13 -4.9(13) . . . . ?
C10 C11 C12 C30 177.4(8) . . . . ?
C11 C12 C13 C14 3.6(13) . . . . ?
C30 C12 C13 C14 -178.8(8) . . . . ?
C12 C13 C14 C9 -0.3(14) . . . . ?
C10 C9 C14 C13 -1.8(13) . . . . ?
C8 C9 C14 C13 178.8(8) . . . . ?
O5 C15 C16 C21 7(2) . . . . ?
O6 C15 C16 C21 -175.6(12) . . . . ?
O5 C15 C16 C17 -157.7(13) . . . . ?
O6 C15 C16 C17 20.1(19) . . . . ?
C21 C16 C17 C18 13.6(19) . . . . ?
C15 C16 C17 C18 178.9(11) . . . . ?
C16 C17 C18 C19 -3.6(19) . . . . ?
C17 C18 C19 C20 -12.4(19) . . . . ?
C17 C18 C19 C39 -175.0(10) . . . . ?
C18 C19 C20 C21 18(2) . . . . ?
C39 C19 C20 C21 179.5(11) . . . . ?
C17 C16 C21 C20 -9(2) . . . . ?
C15 C16 C21 C20 -173.2(12) . . . . ?
C19 C20 C21 C16 -8(2) . . . . ?
O8 C22 C23 C28 154.5(8) . . . . ?
O7 C22 C23 C28 -25.1(12) . . . . ?
O8 C22 C23 C24 -21.6(12) . . . . ?
O7 C22 C23 C24 158.8(8) . . . . ?
C28 C23 C24 C25 -3.8(14) . . . . ?
C22 C23 C24 C25 172.4(8) . . . . ?
C23 C24 C25 C26 -1.2(14) . . . . ?
C24 C25 C26 C27 3.7(13) . . . . ?
C24 C25 C26 C37 -169.5(8) . . . . ?
C25 C26 C27 C28 -1.4(13) . . . . ?
C37 C26 C27 C28 171.9(8) . . . . ?
C26 C27 C28 C23 -3.5(14) . . . . ?
C24 C23 C28 C27 6.1(13) . . . . ?
C22 C23 C28 C27 -170.1(8) . . . . ?
C34 C29 C30 C31 -3.7(12) . . . . ?
C34 C29 C30 C12 177.5(8) . . . . ?
C13 C12 C30 C29 -133.3(9) . . . . ?
C11 C12 C30 C29 44.3(12) . . . . ?
C13 C12 C30 C31 48.0(13) . . . . ?
C11 C12 C30 C31 -134.4(9) . . . . ?
C29 C30 C31 C32 4.9(12) . . . . ?
C12 C30 C31 C32 -176.4(8) . . . . ?
C29 C30 C31 O10 -179.9(7) . . . . ?
C12 C30 C31 O10 -1.2(12) . . . . ?
O10 C31 C32 C33 -176.8(7) . . . . ?
C30 C31 C32 C33 -1.4(12) . . . . ?
O10 C31 C32 C35 7.1(11) . . . . ?
C30 C31 C32 C35 -177.6(7) . . . . ?
C31 C32 C33 C34 -3.5(12) . . . . ?
C35 C32 C33 C34 172.7(7) . . . . ?
C31 C32 C33 O9 179.3(7) . . . . ?
C35 C32 C33 O9 -4.5(11) . . . . ?
C30 C29 C34 C33 -0.9(12) . . . . ?
C30 C29 C34 C5 176.3(8) . . . . ?
O9 C33 C34 C29 -178.3(7) . . . . ?
C32 C33 C34 C29 4.6(12) . . . . ?
O9 C33 C34 C5 4.7(12) . . . . ?
C32 C33 C34 C5 -172.5(7) . . . . ?
C6 C5 C34 C29 -128.4(9) . . . . ?
C4 C5 C34 C29 46.1(11) . . . . ?
C6 C5 C34 C33 48.6(12) . . . . ?
C4 C5 C34 C33 -136.9(8) . . . . ?
C31 C32 C35 C36 71.3(10) . . . . ?
C33 C32 C35 C36 -104.8(9) . . . . ?
C31 C32 C35 C40 -111.7(9) . . . . ?
C33 C32 C35 C40 72.1(11) . . . . ?
C40 C35 C36 O11 -179.5(7) . . . . ?
C32 C35 C36 O11 -2.3(11) . . . . ?
C40 C35 C36 C37 1.4(12) . . . . ?
C32 C35 C36 C37 178.6(8) . . . . ?
C35 C36 C37 C38 -2.9(12) . . . . ?
O11 C36 C37 C38 178.0(7) . . . . ?
C35 C36 C37 C26 171.8(8) . . . . ?
O11 C36 C37 C26 -7.3(12) . . . . ?
C25 C26 C37 C38 127.4(9) . . . . ?
C27 C26 C37 C38 -45.6(12) . . . . ?
C25 C26 C37 C36 -47.1(13) . . . . ?
C27 C26 C37 C36 139.9(9) . . . . ?
C36 C37 C38 C39 1.5(13) . . . . ?
C26 C37 C38 C39 -173.4(8) . . . . ?
C37 C38 C39 C40 1.2(13) . . . . ?
C37 C38 C39 C19 -178.9(9) . . . . ?
C20 C19 C39 C38 -97.7(14) . . . . ?
C18 C19 C39 C38 63.9(14) . . . . ?
C20 C19 C39 C40 82.1(15) . . . . ?
C18 C19 C39 C40 -116.3(12) . . . . ?
C36 C35 C40 O12 177.6(7) . . . . ?
C32 C35 C40 O12 0.5(12) . . . . ?
C36 C35 C40 C39 1.6(11) . . . . ?
C32 C35 C40 C39 -175.5(7) . . . . ?
C38 C39 C40 O12 -178.8(7) . . . . ?
C19 C39 C40 O12 1.4(12) . . . . ?
C38 C39 C40 C35 -2.8(12) . . . . ?
C19 C39 C40 C35 177.4(8) . . . . ?
C55 N4 C56 O17 -114(25) . . . . ?
C54 N4 C56 O17 68(25) . . . . ?
O14 C48 N1 C49 4.2(18) . . . . ?
O14 C48 N1 C50 178.8(11) . . . . ?
O13 C45 N2 C46 -3(3) . . . . ?
O13 C45 N2 C47 -179(2) . . . . ?
O16 C51 N3 C52 -0.9(16) . . . . ?
O16 C51 N3 C53 -179.7(9) . . . . ?
O2 C1 O1 Cd2 100.8(8) . . . . ?
C2 C1 O1 Cd2 -80.4(9) . . . . ?
Cd1 C1 O1 Cd2 101.9(5) . . . . ?
O2 C1 O1 Cd1 -1.1(8) . . . . ?
C2 C1 O1 Cd1 177.7(6) . . . . ?
O1 C1 O2 Cd1 1.1(8) . . . . ?
C2 C1 O2 Cd1 -177.7(7) . . . . ?
O4 C8 O3 Cd1 0.1(9) . . . 1_565 ?
C9 C8 O3 Cd1 176.1(7) . . . 1_565 ?
O3 C8 O4 Cd1 -0.1(8) . . . 1_565 ?
C9 C8 O4 Cd1 -176.0(8) . . . 1_565 ?
O6 C15 O5 Cd2 88(2) . . . 1_666 ?
C16 C15 O5 Cd2 -94(2) . . . 1_666 ?
O6 C15 O5 Cd1 4.8(13) . . . 1_666 ?
C16 C15 O5 Cd1 -177.5(12) . . . 1_666 ?
O5 C15 O6 Cd1 -5.6(15) . . . 1_666 ?
C16 C15 O6 Cd1 176.7(10) . . . 1_666 ?
O8 C22 O7 Cd1 -3.0(13) . . . 1_566 ?
C23 C22 O7 Cd1 176.6(5) . . . 1_566 ?
O7 C22 O8 Cd2 0.2(15) . . . 1_566 ?
C23 C22 O8 Cd2 -179.4(6) . . . 1_566 ?
C34 C33 O9 C41 68.1(10) . . . . ?
C32 C33 O9 C41 -114.7(8) . . . . ?
C32 C31 O10 C42 -117.8(8) . . . . ?
C30 C31 O10 C42 66.7(10) . . . . ?
C35 C36 O11 C43 104.8(8) . . . . ?
C37 C36 O11 C43 -76.0(9) . . . . ?
C35 C40 O12 C44 84.4(11) . . . . ?
C39 C40 O12 C44 -99.5(11) . . . . ?
N2 C45 O13 Cd3 166.8(12) . . . . ?
N1 C48 O14 Cd3 -47(3) . . . . ?

_refine_diff_density_max         3.684
_refine_diff_density_min         -3.796
_refine_diff_density_rms         0.212

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_cdmof12
_database_code_depnum_ccdc_archive 'CCDC 1048249'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl




_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H62 Cd3 O24, C9 H20 Cd N3 O6'
_chemical_formula_sum            'C97 H82 Cd4 N3 O30'
_chemical_formula_weight         2219.3
_chemical_compound_source        'synthesis as described'

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.6469(17)
_cell_length_b                   18.471(2)
_cell_length_c                   27.450(3)
_cell_angle_alpha                99.525(2)
_cell_angle_beta                 90.063(2)
_cell_angle_gamma                103.876(2)
_cell_volume                     7588.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_F_000             2222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47106
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.753
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             33384
_reflns_number_gt                14896
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_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)+(0.1276P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33384
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2730
_refine_ls_wR_factor_gt          0.2242
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.033
_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 0.5271(5) 0.6797(5) 0.9909(3) 0.039(2) Uani 1 1 d . . . . .
C1S C 0.2165(12) 0.1558(8) 0.7061(4) 0.137(8) Uani 1 1 d . . . . .
H1SA H 0.1716 0.1263 0.6840 0.164 Uiso 1 1 calc R U . . .
H1SB H 0.2735 0.1491 0.7031 0.164 Uiso 1 1 calc R U . . .
C2 C 0.5240(5) 0.6842(4) 0.9374(3) 0.040(2) Uani 1 1 d . . . . .
C2S C 0.1149(9) 0.2197(7) 0.7480(4) 0.078(4) Uani 1 1 d . . . . .
H2S H 0.0715 0.1848 0.7274 0.093 Uiso 1 1 calc R U . . .
C3 C 0.5521(5) 0.6342(4) 0.9045(3) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.5781 0.5990 0.9152 0.044 Uiso 1 1 calc R U . . .
C3S C 0.2742(9) 0.2652(8) 0.7768(5) 0.109(6) Uani 1 1 d . . . . .
H3SA H 0.2620 0.2655 0.8111 0.164 Uiso 1 1 calc R U . . .
H3SB H 0.2819 0.3153 0.7695 0.164 Uiso 1 1 calc R U . . .
H3SC H 0.3271 0.2483 0.7698 0.164 Uiso 1 1 calc R U . . .
C4 C 0.5428(5) 0.6346(5) 0.8537(3) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.5632 0.5997 0.8314 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5040(5) 0.6855(4) 0.8359(3) 0.0354(19) Uani 1 1 d . . . . .
C5S C 0.0016(9) 0.3764(8) 0.7136(5) 0.0859(16) Uani 1 1 d . . . . .
H5S H 0.0195 0.3334 0.6995 0.103 Uiso 1 1 calc R U . . .
C6 C 0.4774(5) 0.7402(5) 0.8715(3) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.4537 0.7771 0.8613 0.054 Uiso 1 1 calc R U . . .
C6S C -0.0289(8) 0.4988(7) 0.7051(4) 0.0859(16) Uani 1 1 d . . . . .
H6SA H -0.0495 0.4952 0.7377 0.129 Uiso 1 1 calc R U . . .
H6SB H -0.0775 0.4969 0.6832 0.129 Uiso 1 1 calc R U . . .
H6SC H 0.0143 0.5458 0.7059 0.129 Uiso 1 1 calc R U . . .
C7 C 0.4867(6) 0.7382(5) 0.9207(3) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.4680 0.7735 0.9437 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4842(6) 0.6784(5) 0.7826(3) 0.0449(6) Uani 1 1 d . . . . .
C9 C 0.4999(6) 0.7370(5) 0.7548(3) 0.0449(6) Uani 1 1 d . . . . .
C10 C 0.4764(6) 0.7262(5) 0.7048(3) 0.0449(6) Uani 1 1 d . . . . .
C11 C 0.4349(6) 0.6498(5) 0.6807(3) 0.0449(6) Uani 1 1 d . . . . .
C12 C 0.4168(6) 0.5907(5) 0.7075(3) 0.0449(6) Uani 1 1 d . . . . .
C13 C 0.4426(5) 0.6055(5) 0.7570(3) 0.0449(6) Uani 1 1 d . . . . .
H13 H 0.4319 0.5653 0.7744 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3654(6) 0.5141(4) 0.6855(3) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.3800(5) 0.4770(4) 0.6386(3) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.4241 0.5011 0.6201 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3312(6) 0.4064(5) 0.6196(3) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.3432 0.3830 0.5885 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2623(5) 0.3679(5) 0.6465(3) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.2482(5) 0.4044(4) 0.6935(3) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.2033 0.3806 0.7119 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2996(6) 0.4752(5) 0.7133(3) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.2907 0.4975 0.7452 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2076(6) 0.2923(4) 0.6236(3) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.4925(5) 0.7903(4) 0.6777(3) 0.0318(18) Uani 1 1 d . . . . .
C22 C 0.5775(5) 0.8253(4) 0.6656(3) 0.0317(18) Uani 1 1 d . . . . .
C23 C 0.5918(4) 0.8887(4) 0.6422(3) 0.0320(18) Uani 1 1 d . . . . .
C24 C 0.5205(5) 0.9136(5) 0.6281(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.5303 0.9542 0.6111 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4325(5) 0.8790(5) 0.6388(3) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.4225(5) 0.8178(4) 0.6644(3) 0.0353(19) Uani 1 1 d . . . . .
C27 C 0.4820(5) 0.6459(5) 0.5983(3) 0.0449(6) Uani 1 1 d . . . . .
H27A H 0.5046 0.6015 0.5954 0.067 Uiso 1 1 calc R U . . .
H27B H 0.5280 0.6898 0.6109 0.067 Uiso 1 1 calc R U . . .
H27C H 0.4609 0.6505 0.5664 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6279(5) 0.8252(5) 0.7955(3) 0.0449(6) Uani 1 1 d . . . . .
H28A H 0.6551 0.8783 0.7990 0.067 Uiso 1 1 calc R U . . .
H28B H 0.6591 0.7975 0.7722 0.067 Uiso 1 1 calc R U . . .
H28C H 0.6299 0.8092 0.8269 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6937(8) 0.7685(7) 0.6401(4) 0.081(4) Uani 1 1 d . . . . .
H29A H 0.7525 0.7719 0.6520 0.122 Uiso 1 1 calc R U . . .
H29B H 0.6960 0.7974 0.6139 0.122 Uiso 1 1 calc R U . . .
H29C H 0.6652 0.7165 0.6279 0.122 Uiso 1 1 calc R U . . .
C30 C 0.3107(6) 0.8215(6) 0.7198(4) 0.063(3) Uani 1 1 d . . . . .
H30A H 0.3180 0.8736 0.7166 0.094 Uiso 1 1 calc R U . . .
H30B H 0.3462 0.8184 0.7476 0.094 Uiso 1 1 calc R U . . .
H30C H 0.2499 0.7997 0.7248 0.094 Uiso 1 1 calc R U . . .
C31 C 0.3596(5) 0.9102(5) 0.6248(3) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.2856(5) 0.8652(5) 0.5971(4) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.2799 0.8132 0.5890 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2191(5) 0.8971(5) 0.5812(4) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.1698 0.8667 0.5627 0.059 Uiso 1 1 calc R U . . .
C34 C 0.2289(5) 0.9753(5) 0.5939(3) 0.0347(19) Uani 1 1 d . . . . .
C35 C 0.3006(5) 1.0185(5) 0.6229(3) 0.046(2) Uani 1 1 d . . . . .
H35 H 0.3054 1.0701 0.6325 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3659(5) 0.9872(4) 0.6381(3) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.4142 1.0179 0.6573 0.047 Uiso 1 1 calc R U . . .
C37 C 0.1587(6) 1.0089(5) 0.5757(3) 0.040(2) Uani 1 1 d . . . . .
C38 C 0.7444(5) 0.9617(5) 0.6731(3) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.7319 0.9479 0.7039 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6814(5) 0.9332(4) 0.6346(3) 0.0328(18) Uani 1 1 d . . . . .
C40 C 0.7057(5) 0.9496(5) 0.5881(3) 0.042(2) Uani 1 1 d . . . . .
H40 H 0.6658 0.9297 0.5613 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7867(5) 0.9942(5) 0.5805(3) 0.041(2) Uani 1 1 d . . . . .
H41 H 0.8016 1.0028 0.5488 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8464(5) 1.0265(4) 0.6200(3) 0.0321(18) Uani 1 1 d . . . . .
C43 C 0.8226(5) 1.0086(5) 0.6676(3) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.8614 1.0293 0.6948 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9353(5) 1.0755(4) 0.6117(3) 0.0310(17) Uani 1 1 d . . . . .
C45 C 0.0564(5) 0.1749(5) 0.4894(3) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.0333(5) 0.1805(4) 0.4397(3) 0.0269(16) Uiso 1 1 d . . . . .
C47 C -0.0055(5) 0.2384(4) 0.4293(3) 0.036(2) Uani 1 1 d . . . . .
H47 H -0.0121 0.2764 0.4548 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0335(5) 0.2392(4) 0.3821(3) 0.038(2) Uani 1 1 d . . . . .
H48 H -0.0598 0.2772 0.3762 0.045 Uiso 1 1 calc R U . . .
C49 C -0.0233(5) 0.1844(5) 0.3432(3) 0.0372(19) Uani 1 1 d . . . . .
C50 C 0.0158(5) 0.1271(4) 0.3528(3) 0.0360(19) Uani 1 1 d . . . . .
H50 H 0.0230 0.0895 0.3272 0.043 Uiso 1 1 calc R U . . .
C51 C 0.0430(5) 0.1268(4) 0.3999(3) 0.0356(19) Uani 1 1 d . . . . .
H51 H 0.0694 0.0888 0.4056 0.043 Uiso 1 1 calc R U . . .
C52 C -0.0583(6) 0.1813(5) 0.2929(3) 0.041(2) Uani 1 1 d . . . . .
C53 C -0.0391(5) 0.2438(5) 0.2680(3) 0.040(2) Uani 1 1 d . . . . .
C54 C -0.0711(5) 0.2397(4) 0.2205(3) 0.039(2) Uani 1 1 d . . . . .
C55 C -0.1284(6) 0.1706(5) 0.1963(3) 0.049(2) Uani 1 1 d . . . . .
C56 C -0.1432(5) 0.1064(4) 0.2179(3) 0.0360(19) Uani 1 1 d . . . . .
C57 C -0.1093(5) 0.1132(5) 0.2659(3) 0.038(2) Uani 1 1 d . . . . .
H57 H -0.1209 0.0703 0.2808 0.046 Uiso 1 1 calc R U . . .
C58 C -0.1963(7) 0.0314(5) 0.1930(3) 0.052(3) Uani 1 1 d . . . . .
C59 C -0.2643(6) -0.0086(5) 0.2185(3) 0.047(2) Uani 1 1 d . . . . .
H59 H -0.2756 0.0125 0.2502 0.056 Uiso 1 1 calc R U . . .
C60 C -0.3155(6) -0.0797(5) 0.1968(3) 0.050(2) Uani 1 1 d . . . . .
H60 H -0.3600 -0.1057 0.2144 0.059 Uiso 1 1 calc R U . . .
C61 C -0.3004(6) -0.1113(4) 0.1502(3) 0.043(2) Uani 1 1 d . . . . .
C62 C -0.2322(7) -0.0712(5) 0.1251(4) 0.060(3) Uani 1 1 d . . . . .
H62A H -0.2579 -0.0655 0.0942 0.072 Uiso 1 1 calc R U . . .
H62B H -0.1920 -0.1035 0.1166 0.072 Uiso 1 1 calc R U . . .
C63 C -0.1806(6) 0.0006(5) 0.1465(3) 0.052(3) Uani 1 1 d . . . . .
H63A H -0.1195 -0.0023 0.1463 0.063 Uiso 1 1 calc R U . . .
H63B H -0.1866 0.0358 0.1249 0.063 Uiso 1 1 calc R U . . .
C64 C -0.3532(6) -0.1894(6) 0.1256(3) 0.049(2) Uani 1 1 d . . . . .
C65 C -0.0535(5) 0.3091(5) 0.1958(3) 0.040(2) Uani 1 1 d . . . . .
C66 C 0.0279(6) 0.3375(4) 0.1784(3) 0.037(2) Uani 1 1 d . . . . .
C67 C 0.0458(5) 0.4067(4) 0.1603(3) 0.0353(19) Uani 1 1 d . . . . .
C68 C -0.0211(5) 0.4437(5) 0.1569(3) 0.041(2) Uani 1 1 d . . . . .
H68A H -0.0269 0.4494 0.1227 0.049 Uiso 1 1 calc R U . . .
H68B H -0.0011 0.4943 0.1760 0.049 Uiso 1 1 calc R U . . .
C69 C -0.1083(5) 0.4118(4) 0.1725(3) 0.037(2) Uani 1 1 d . . . . .
C70 C -0.1202(6) 0.3463(5) 0.1920(3) 0.044(2) Uani 1 1 d . . . . .
C71 C -0.2143(7) 0.3544(6) 0.2601(4) 0.074(3) Uani 1 1 d . . . . .
H71A H -0.1699 0.3946 0.2759 0.088 Uiso 1 1 calc R U . . .
H71B H -0.2664 0.3387 0.2759 0.088 Uiso 1 1 calc R U . . .
C72 C 0.1002(5) 0.3184(6) 0.3022(4) 0.061(3) Uani 1 1 d . . . . .
H72A H 0.1268 0.3653 0.3234 0.091 Uiso 1 1 calc R U . . .
H72B H 0.1302 0.3153 0.2717 0.091 Uiso 1 1 calc R U . . .
H72C H 0.1045 0.2769 0.3182 0.091 Uiso 1 1 calc R U . . .
C73 C 0.0895(9) 0.2310(6) 0.1519(4) 0.089(4) Uani 1 1 d . . . . .
H73A H 0.1451 0.2290 0.1377 0.134 Uiso 1 1 calc R U . . .
H73B H 0.0454 0.2233 0.1260 0.134 Uiso 1 1 calc R U . . .
H73C H 0.0730 0.1921 0.1718 0.134 Uiso 1 1 calc R U . . .
C74 C -0.2507(6) 0.1538(6) 0.1407(4) 0.066(3) Uani 1 1 d . . . . .
H74A H -0.2669 0.1352 0.1064 0.100 Uiso 1 1 calc R U . . .
H74B H -0.2691 0.1998 0.1509 0.100 Uiso 1 1 calc R U . . .
H74C H -0.2789 0.1167 0.1601 0.100 Uiso 1 1 calc R U . . .
C75 C -0.1801(5) 0.4456(5) 0.1614(3) 0.043(2) Uani 1 1 d . . . . .
C76 C -0.2570(6) 0.4025(5) 0.1368(4) 0.057(3) Uani 1 1 d . . . . .
H76 H -0.2677 0.3501 0.1331 0.069 Uiso 1 1 calc R U . . .
C77 C -0.3187(6) 0.4330(5) 0.1175(4) 0.054(3) Uani 1 1 d . . . . .
H77 H -0.3680 0.4024 0.0992 0.065 Uiso 1 1 calc R U . . .
C78 C -0.3049(5) 0.5111(5) 0.1263(3) 0.041(2) Uani 1 1 d . . . . .
C79 C -0.2328(6) 0.5547(5) 0.1538(4) 0.050(3) Uani 1 1 d . . . . .
H79 H -0.2256 0.6068 0.1612 0.060 Uiso 1 1 calc R U . . .
C80 C -0.1716(5) 0.5229(4) 0.1704(3) 0.039(2) Uani 1 1 d . . . . .
H80 H -0.1222 0.5540 0.1885 0.047 Uiso 1 1 calc R U . . .
C81 C -0.3702(6) 0.5461(5) 0.1018(3) 0.048(2) Uani 1 1 d . . . . .
C82 C 0.1317(5) 0.4429(4) 0.1447(3) 0.039(2) Uani 1 1 d . . . . .
C83 C 0.1719(6) 0.4044(5) 0.1062(4) 0.054(3) Uani 1 1 d . . . . .
H83 H 0.1466 0.3542 0.0927 0.065 Uiso 1 1 calc R U . . .
C84 C 0.2515(6) 0.4439(5) 0.0882(4) 0.053(3) Uani 1 1 d . . . . .
H84 H 0.2772 0.4192 0.0621 0.064 Uiso 1 1 calc R U . . .
C85 C 0.2937(5) 0.5206(5) 0.1090(3) 0.041(2) Uani 1 1 d . . . . .
C86 C 0.2532(6) 0.5553(5) 0.1469(4) 0.060(3) Uani 1 1 d . . . . .
H86 H 0.2796 0.6047 0.1618 0.072 Uiso 1 1 calc R U . . .
C87 C 0.1727(6) 0.5181(5) 0.1637(4) 0.065(3) Uani 1 1 d . . . . .
H87 H 0.1456 0.5444 0.1884 0.078 Uiso 1 1 calc R U . . .
C88 C 0.3756(6) 0.5578(5) 0.0888(3) 0.042(2) Uiso 1 1 d . . . . .
O1 O 0.5609(3) 0.6299(3) 1.00339(19) 0.0329(13) Uani 1 1 d . . . . .
O1S O 0.0926(5) 0.2707(5) 0.7766(3) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.4981(4) 0.7256(3) 1.0212(2) 0.0523(16) Uani 1 1 d . . . . .
O2S O -0.0293(6) 0.3791(5) 0.7545(3) 0.0859(16) Uani 1 1 d . . . . .
O3 O 0.9802(3) 1.1211(3) 0.6472(2) 0.0493(17) Uani 1 1 d . . . . .
O4 O 0.9607(3) 1.0744(3) 0.5684(2) 0.0339(13) Uani 1 1 d . . . . .
O5 O 0.1606(4) 1.0754(4) 0.5988(2) 0.0499(16) Uani 1 1 d . . . . .
O6 O 0.1084(3) 0.9736(3) 0.5400(2) 0.0412(15) Uani 1 1 d . . . . .
O7 O 0.2301(4) 0.2539(3) 0.5873(2) 0.0513(17) Uani 1 1 d . . . . .
O8 O 0.1350(4) 0.2702(3) 0.6446(2) 0.0404(14) Uani 1 1 d . . . . .
O9 O 0.4112(4) 0.6397(3) 0.6314(2) 0.0449(6) Uani 1 1 d . . . . .
O10 O 0.5373(4) 0.8110(3) 0.7780(2) 0.0449(6) Uani 1 1 d . . . . .
O11 O 0.3367(3) 0.7821(3) 0.6769(2) 0.0408(14) Uani 1 1 d . . . . .
O12 O 0.6452(3) 0.7978(3) 0.6798(2) 0.0439(15) Uani 1 1 d . . . . .
O13 O 0.0889(3) 0.1196(3) 0.49749(19) 0.0315(12) Uiso 1 1 d . . . . .
O14 O 0.0455(4) 0.2240(3) 0.5256(2) 0.0462(15) Uani 1 1 d . . . . .
O15 O 0.3959(5) 0.5271(5) 0.0480(3) 0.090(3) Uani 1 1 d . . . . .
O16 O 0.4166(4) 0.6199(4) 0.1124(2) 0.0553(17) Uani 1 1 d . . . . .
O17 O -0.4222(4) -0.2173(3) 0.1461(2) 0.0468(15) Uani 1 1 d . . . . .
O18 O -0.3267(4) -0.2202(4) 0.0868(2) 0.0582(18) Uani 1 1 d . . . . .
O19 O -0.4151(5) 0.5058(4) 0.0661(3) 0.076(3) Uani 1 1 d . . . . .
O20 O -0.3682(4) 0.6136(3) 0.1198(2) 0.0516(17) Uani 1 1 d . . . . .
O21 O -0.2023(4) 0.3167(4) 0.2114(3) 0.0532(17) Uani 1 1 d . . . . .
O22 O 0.0973(4) 0.3050(3) 0.1828(2) 0.0506(16) Uani 1 1 d . . . . .
O23 O -0.1564(4) 0.1685(3) 0.1480(2) 0.0520(17) Uani 1 1 d . . . . .
O24 O 0.0094(4) 0.3150(3) 0.2921(2) 0.0457(15) Uani 1 1 d . . . . .
Cd1 Cd 0.5000 0.5000 1.0000 0.02888(19) Uani 1 2 d S . P . .
Cd2 Cd 0.54771(4) 0.67492(3) 1.08798(2) 0.03467(16) Uani 1 1 d . . . . .
Cd3 Cd 0.0000 0.0000 0.5000 0.02798(19) Uani 1 2 d S . P . .
Cd4 Cd 0.09270(4) 0.16377(3) 0.58609(2) 0.03343(16) Uani 1 1 d . . . . .
N1S N 0.0107(7) 0.4360(6) 0.6876(4) 0.0859(16) Uani 1 1 d . . . . .
N2S N 0.1979(9) 0.2120(6) 0.7451(4) 0.093(4) Uani 1 1 d . . . . .
C7S C 0.0494(8) 0.4326(7) 0.6412(4) 0.0859(16) Uani 1 1 d . . . . .
H7S1 H 0.0962 0.4772 0.6414 0.129 Uiso 1 1 calc R U . . .
H7S2 H 0.0057 0.4298 0.6159 0.129 Uiso 1 1 calc R U . . .
H7S3 H 0.0728 0.3886 0.6346 0.129 Uiso 1 1 calc R U . . .
Cd5 Cd -0.04768(6) 0.27512(5) 0.79218(4) 0.0854(3) Uani 1 1 d . . . . .
O27 O -0.1006(6) 0.2030(6) 0.7162(4) 0.137(5) Uani 1 1 d . . . . .
O25 O 0.0039(9) 0.3456(8) 0.8670(5) 0.168(4) Uani 1 1 d . . . . .
O26 O -0.1906(8) 0.2779(6) 0.8049(5) 0.170(6) Uani 1 1 d . . . . .
O28 O -0.0716(14) 0.1570(11) 0.8232(7) 0.268(9) Uani 1 1 d . . . . .
N3S N 0.1159(12) 0.3640(11) 0.9311(6) 0.168(4) Uani 1 1 d . . . . .
C10S C 0.0910(13) 0.4429(11) 0.9518(7) 0.168(4) Uani 1 1 d . . . . .
H10A H 0.0696 0.4618 0.9249 0.252 Uiso 1 1 calc R U . . .
H10B H 0.1424 0.4790 0.9674 0.252 Uiso 1 1 calc R U . . .
H10C H 0.0461 0.4349 0.9756 0.252 Uiso 1 1 calc R U . . .
C8S C 0.0729(15) 0.3254(14) 0.8884(8) 0.168(4) Uani 1 1 d . . . . .
H8S H 0.0906 0.2832 0.8726 0.202 Uiso 1 1 calc R U . . .
C9S C 0.1821(13) 0.3254(12) 0.9579(7) 0.168(4) Uani 1 1 d . . . . .
H9S1 H 0.1603 0.2714 0.9515 0.252 Uiso 1 1 calc R U . . .
H9S2 H 0.1853 0.3433 0.9929 0.252 Uiso 1 1 calc R U . . .
H9S3 H 0.2397 0.3388 0.9450 0.252 Uiso 1 1 calc R U . . .


_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 O2 1.253(9) . ?
C1 O1 1.258(10) . ?
C1 C2 1.487(12) . ?
C1 Cd2 2.702(9) . ?
C1S N2S 1.445(13) . ?
C1S H1SA 0.9300 . ?
C1S H1SB 0.9300 . ?
C2 C3 1.335(11) . ?
C2 C7 1.407(12) . ?
C2S O1S 1.240(12) . ?
C2S N2S 1.341(15) . ?
C2S H2S 0.9300 . ?
C3 C4 1.402(11) . ?
C3 H3 0.9300 . ?
C3S N2S 1.517(16) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4 C5 1.385(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(11) . ?
C5 C8 1.472(11) . ?
C5S O2S 1.223(14) . ?
C5S N1S 1.386(16) . ?
C5S H5S 0.9300 . ?
C6 C7 1.364(12) . ?
C6 H6 0.9300 . ?
C6S N1S 1.457(14) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C7 H7 0.9300 . ?
C8 C9 1.400(12) . ?
C8 C13 1.414(10) . ?
C9 C10 1.391(12) . ?
C9 O10 1.394(9) . ?
C10 C11 1.449(11) . ?
C10 C21 1.473(11) . ?
C11 O9 1.373(10) . ?
C11 C12 1.389(12) . ?
C12 C13 1.381(11) . ?
C12 C14 1.477(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(11) . ?
C14 C19 1.410(12) . ?
C15 C16 1.361(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.422(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(11) . ?
C17 C20 1.488(10) . ?
C18 C19 1.384(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O7 1.227(9) . ?
C20 O8 1.283(10) . ?
C20 Cd4 2.658(8) . ?
C21 C26 1.384(11) . ?
C21 C22 1.400(10) . ?
C22 O12 1.360(9) . ?
C22 C23 1.399(11) . ?
C23 C24 1.381(10) . ?
C23 C39 1.481(10) . ?
C24 C25 1.426(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(11) . ?
C25 C31 1.473(11) . ?
C26 O11 1.416(9) . ?
C27 O9 1.427(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O10 1.445(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O12 1.435(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O11 1.395(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.387(11) . ?
C31 C32 1.391(10) . ?
C32 C33 1.415(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.400(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(10) . ?
C34 C37 1.507(11) . ?
C35 C36 1.383(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O6 1.243(9) . ?
C37 O5 1.279(9) . ?
C38 C43 1.344(11) . ?
C38 C39 1.390(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.392(11) . ?
C40 C41 1.374(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.426(11) . ?
C42 C44 1.507(10) . ?
C43 H43 0.9300 . ?
C44 O4 1.253(9) . ?
C44 O3 1.264(9) . ?
C45 O14 1.272(9) . ?
C45 O13 1.295(9) . ?
C45 C46 1.436(11) . ?
C46 C51 1.384(10) . ?
C46 C47 1.416(11) . ?
C47 C48 1.369(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.403(11) . ?
C49 C52 1.473(11) . ?
C50 C51 1.361(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.407(10) . ?
C52 C53 1.410(12) . ?
C53 C54 1.379(11) . ?
C53 O24 1.405(9) . ?
C54 C55 1.429(11) . ?
C54 C65 1.515(11) . ?
C55 C56 1.382(12) . ?
C55 O23 1.388(10) . ?
C56 C57 1.394(11) . ?
C56 C58 1.487(10) . ?
C57 H57 0.9300 . ?
C58 C63 1.358(12) . ?
C58 C59 1.400(12) . ?
C59 C60 1.399(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.361(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.397(13) . ?
C61 C64 1.525(12) . ?
C62 C63 1.408(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O18 1.243(11) . ?
C64 O17 1.256(11) . ?
C64 Cd2 2.651(9) 1_444 ?
C65 C66 1.374(11) . ?
C65 C70 1.394(12) . ?
C66 O22 1.376(10) . ?
C66 C67 1.412(11) . ?
C67 C68 1.390(11) . ?
C67 C82 1.450(10) . ?
C68 C69 1.446(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.376(11) . ?
C69 C75 1.464(11) . ?
C70 O21 1.413(10) . ?
C71 O21 1.435(12) . ?
C71 H71A 0.9300 . ?
C71 H71B 0.9300 . ?
C72 O24 1.432(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O22 1.463(12) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 O23 1.442(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.377(11) . ?
C75 C80 1.381(11) . ?
C76 C77 1.375(12) . ?
C76 H76 0.9300 . ?
C77 C78 1.384(11) . ?
C77 H77 0.9300 . ?
C78 C79 1.360(10) . ?
C78 C81 1.542(12) . ?
C79 C80 1.352(11) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 O19 1.230(10) . ?
C81 O20 1.256(11) . ?
C82 C87 1.394(11) . ?
C82 C83 1.409(12) . ?
C83 C84 1.418(12) . ?
C83 H83 0.9300 . ?
C84 C85 1.432(11) . ?
C84 H84 0.9300 . ?
C85 C86 1.368(12) . ?
C85 C88 1.458(12) . ?
C86 C87 1.402(13) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 O16 1.244(10) . ?
C88 O15 1.246(10) . ?
O1 Cd1 2.345(5) . ?
O1 Cd2 2.360(5) . ?
O1S Cd5 2.255(8) . ?
O2 Cd2 2.398(6) . ?
O2S Cd5 2.288(9) . ?
O3 Cd4 2.513(6) 1_665 ?
O4 Cd4 2.307(5) 1_665 ?
O4 Cd3 2.313(5) 1_665 ?
O5 Cd4 2.221(6) 1_565 ?
O6 Cd3 2.212(5) 1_565 ?
O7 Cd4 2.380(5) . ?
O8 Cd4 2.282(5) . ?
O13 Cd3 2.323(5) . ?
O13 Cd4 2.430(5) . ?
O14 Cd4 2.354(6) . ?
O15 Cd1 2.195(6) 1_554 ?
O16 Cd2 2.218(6) 1_554 ?
O17 Cd2 2.287(6) 1_444 ?
O18 Cd2 2.411(6) 1_444 ?
O19 Cd1 2.220(5) 1_454 ?
O20 Cd2 2.194(6) 1_454 ?
Cd1 O15 2.195(6) 2_666 ?
Cd1 O15 2.195(6) 1_556 ?
Cd1 O19 2.220(5) 2_566 ?
Cd1 O19 2.220(5) 1_656 ?
Cd1 O1 2.345(5) 2_667 ?
Cd2 O20 2.195(6) 1_656 ?
Cd2 O16 2.218(6) 1_556 ?
Cd2 O17 2.287(6) 1_666 ?
Cd2 O18 2.411(6) 1_666 ?
Cd2 C64 2.651(10) 1_666 ?
Cd3 O6 2.212(5) 2_566 ?
Cd3 O6 2.212(5) 1_545 ?
Cd3 O4 2.313(5) 1_445 ?
Cd3 O4 2.313(5) 2_666 ?
Cd3 O13 2.323(5) 2_556 ?
Cd4 O5 2.221(6) 1_545 ?
Cd4 O4 2.308(5) 1_445 ?
Cd4 O3 2.513(6) 1_445 ?
N1S C7S 1.411(14) . ?
C7S H7S1 0.9600 . ?
C7S H7S2 0.9600 . ?
C7S H7S3 0.9600 . ?
Cd5 O25 2.275(12) . ?
Cd5 O26 2.276(12) . ?
Cd5 O27 2.314(8) . ?
Cd5 O28 2.418(17) . ?
O25 C8S 1.38(2) . ?
N3S C8S 1.35(2) . ?
N3S C10S 1.61(2) . ?
N3S C9S 1.63(2) . ?
C10S H10A 0.9600 . ?
C10S H10B 0.9600 . ?
C10S H10C 0.9600 . ?
C8S H8S 0.9300 . ?
C9S H9S1 0.9600 . ?
C9S H9S2 0.9600 . ?
C9S H9S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.3(8) . . ?
O2 C1 C2 119.5(8) . . ?
O1 C1 C2 117.2(7) . . ?
O2 C1 Cd2 62.6(4) . . ?
O1 C1 Cd2 60.8(4) . . ?
C2 C1 Cd2 175.1(6) . . ?
N2S C1S H1SA 120.0 . . ?
N2S C1S H1SB 120.0 . . ?
H1SA C1S H1SB 120.0 . . ?
C3 C2 C7 119.3(9) . . ?
C3 C2 C1 120.2(8) . . ?
C7 C2 C1 120.3(8) . . ?
O1S C2S N2S 123.8(11) . . ?
O1S C2S H2S 118.1 . . ?
N2S C2S H2S 118.1 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N2S C3S H3SA 109.5 . . ?
N2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 C3 122.0(8) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.9(8) . . ?
C4 C5 C8 120.9(8) . . ?
C6 C5 C8 122.0(8) . . ?
O2S C5S N1S 121.6(13) . . ?
O2S C5S H5S 119.2 . . ?
N1S C5S H5S 119.2 . . ?
C7 C6 C5 119.9(8) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N1S C6S H6SA 109.5 . . ?
N1S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N1S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C6 C7 C2 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 C13 116.3(8) . . ?
C9 C8 C5 126.6(7) . . ?
C13 C8 C5 117.0(8) . . ?
C10 C9 O10 117.1(8) . . ?
C10 C9 C8 123.3(8) . . ?
O10 C9 C8 119.6(7) . . ?
C9 C10 C11 117.5(8) . . ?
C9 C10 C21 120.9(7) . . ?
C11 C10 C21 121.6(7) . . ?
O9 C11 C12 122.2(7) . . ?
O9 C11 C10 117.1(7) . . ?
C12 C11 C10 120.6(8) . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 C14 119.1(8) . . ?
C11 C12 C14 121.9(8) . . ?
C12 C13 C8 123.5(8) . . ?
C12 C13 H13 118.3 . . ?
C8 C13 H13 118.3 . . ?
C15 C14 C19 117.8(7) . . ?
C15 C14 C12 123.4(8) . . ?
C19 C14 C12 118.8(8) . . ?
C16 C15 C14 121.7(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.6(7) . . ?
C18 C17 C20 122.9(8) . . ?
C16 C17 C20 119.4(8) . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.7(8) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O7 C20 O8 122.5(7) . . ?
O7 C20 C17 122.6(8) . . ?
O8 C20 C17 114.9(7) . . ?
O7 C20 Cd4 63.5(4) . . ?
O8 C20 Cd4 59.1(4) . . ?
C17 C20 Cd4 172.9(6) . . ?
C26 C21 C22 118.8(7) . . ?
C26 C21 C10 119.7(7) . . ?
C22 C21 C10 121.5(7) . . ?
O12 C22 C23 122.0(6) . . ?
O12 C22 C21 117.5(7) . . ?
C23 C22 C21 120.4(7) . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 C39 118.3(7) . . ?
C22 C23 C39 122.1(7) . . ?
C23 C24 C25 122.1(8) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 115.9(7) . . ?
C26 C25 C31 124.4(7) . . ?
C24 C25 C31 119.6(7) . . ?
C21 C26 C25 123.2(7) . . ?
C21 C26 O11 118.4(7) . . ?
C25 C26 O11 118.5(7) . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C30 H30A 109.5 . . ?
O11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.8(8) . . ?
C36 C31 C25 119.3(7) . . ?
C32 C31 C25 121.8(8) . . ?
C31 C32 C33 121.0(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 C37 122.3(8) . . ?
C33 C34 C37 118.1(7) . . ?
C34 C35 C36 121.6(8) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
O6 C37 O5 126.3(8) . . ?
O6 C37 C34 120.1(7) . . ?
O5 C37 C34 113.5(7) . . ?
C43 C38 C39 122.4(9) . . ?
C43 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 116.9(7) . . ?
C38 C39 C23 122.2(8) . . ?
C40 C39 C23 120.9(7) . . ?
C41 C40 C39 122.1(7) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 120.1(8) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 118.0(7) . . ?
C41 C42 C44 120.1(7) . . ?
C43 C42 C44 121.8(7) . . ?
C38 C43 C42 120.2(8) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
O4 C44 O3 120.5(7) . . ?
O4 C44 C42 118.7(7) . . ?
O3 C44 C42 120.6(7) . . ?
O14 C45 O13 119.4(7) . . ?
O14 C45 C46 120.6(7) . . ?
O13 C45 C46 120.0(7) . . ?
C51 C46 C47 116.6(7) . . ?
C51 C46 C45 121.4(7) . . ?
C47 C46 C45 121.9(7) . . ?
C48 C47 C46 120.9(7) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 121.0(8) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 118.8(8) . . ?
C48 C49 C52 121.8(8) . . ?
C50 C49 C52 119.3(8) . . ?
C51 C50 C49 119.5(7) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C46 123.1(7) . . ?
C50 C51 H51 118.4 . . ?
C46 C51 H51 118.4 . . ?
C57 C52 C53 116.2(7) . . ?
C57 C52 C49 120.8(8) . . ?
C53 C52 C49 122.9(7) . . ?
C54 C53 O24 117.0(7) . . ?
C54 C53 C52 122.2(7) . . ?
O24 C53 C52 120.6(7) . . ?
C53 C54 C55 119.0(8) . . ?
C53 C54 C65 120.9(7) . . ?
C55 C54 C65 119.8(7) . . ?
C56 C55 O23 122.2(8) . . ?
C56 C55 C54 120.3(8) . . ?
O23 C55 C54 116.8(8) . . ?
C55 C56 C57 118.3(7) . . ?
C55 C56 C58 123.0(7) . . ?
C57 C56 C58 118.7(7) . . ?
C56 C57 C52 123.5(8) . . ?
C56 C57 H57 118.3 . . ?
C52 C57 H57 118.3 . . ?
C63 C58 C59 119.2(8) . . ?
C63 C58 C56 121.9(9) . . ?
C59 C58 C56 118.9(8) . . ?
C60 C59 C58 121.0(9) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C59 120.4(9) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 118.3(8) . . ?
C60 C61 C64 122.1(8) . . ?
C62 C61 C64 119.6(8) . . ?
C61 C62 C63 121.8(9) . . ?
C61 C62 H62A 106.9 . . ?
C63 C62 H62A 106.9 . . ?
C61 C62 H62B 106.9 . . ?
C63 C62 H62B 106.9 . . ?
H62A C62 H62B 106.7 . . ?
C58 C63 C62 119.4(9) . . ?
C58 C63 H63A 107.5 . . ?
C62 C63 H63A 107.5 . . ?
C58 C63 H63B 107.5 . . ?
C62 C63 H63B 107.5 . . ?
H63A C63 H63B 107.0 . . ?
O18 C64 O17 124.8(9) . . ?
O18 C64 C61 118.7(9) . . ?
O17 C64 C61 116.5(9) . . ?
O18 C64 Cd2 65.2(5) . 1_444 ?
O17 C64 Cd2 59.6(5) . 1_444 ?
C61 C64 Cd2 176.1(7) . 1_444 ?
C66 C65 C70 119.1(8) . . ?
C66 C65 C54 121.4(8) . . ?
C70 C65 C54 119.4(7) . . ?
C65 C66 O22 121.8(8) . . ?
C65 C66 C67 120.5(8) . . ?
O22 C66 C67 117.3(7) . . ?
C68 C67 C66 119.8(7) . . ?
C68 C67 C82 116.7(7) . . ?
C66 C67 C82 123.5(7) . . ?
C67 C68 C69 120.0(8) . . ?
C67 C68 H68A 107.3 . . ?
C69 C68 H68A 107.3 . . ?
C67 C68 H68B 107.3 . . ?
C69 C68 H68B 107.3 . . ?
H68A C68 H68B 106.9 . . ?
C70 C69 C68 117.2(8) . . ?
C70 C69 C75 123.9(8) . . ?
C68 C69 C75 118.5(8) . . ?
C69 C70 C65 123.1(8) . . ?
C69 C70 O21 119.1(8) . . ?
C65 C70 O21 117.6(8) . . ?
O21 C71 H71A 120.0 . . ?
O21 C71 H71B 120.0 . . ?
H71A C71 H71B 120.0 . . ?
O24 C72 H72A 109.5 . . ?
O24 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O24 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O22 C73 H73A 109.5 . . ?
O22 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O22 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O23 C74 H74A 109.5 . . ?
O23 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O23 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 116.1(8) . . ?
C76 C75 C69 121.5(8) . . ?
C80 C75 C69 122.2(7) . . ?
C77 C76 C75 123.3(9) . . ?
C77 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
C76 C77 C78 117.7(8) . . ?
C76 C77 H77 121.2 . . ?
C78 C77 H77 121.2 . . ?
C79 C78 C77 120.0(8) . . ?
C79 C78 C81 121.8(8) . . ?
C77 C78 C81 118.1(7) . . ?
C80 C79 C78 120.6(8) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C80 C75 122.0(7) . . ?
C79 C80 H80 119.0 . . ?
C75 C80 H80 119.0 . . ?
O19 C81 O20 128.3(9) . . ?
O19 C81 C78 116.4(9) . . ?
O20 C81 C78 115.3(7) . . ?
C87 C82 C83 118.3(8) . . ?
C87 C82 C67 121.4(8) . . ?
C83 C82 C67 120.0(7) . . ?
C82 C83 C84 118.7(8) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C83 C84 C85 122.2(8) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 H84 118.9 . . ?
C86 C85 C84 117.1(8) . . ?
C86 C85 C88 123.5(8) . . ?
C84 C85 C88 119.4(7) . . ?
C85 C86 C87 121.3(8) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 H86 119.3 . . ?
C82 C87 C86 122.3(9) . . ?
C82 C87 H87 118.9 . . ?
C86 C87 H87 118.9 . . ?
O16 C88 O15 125.4(9) . . ?
O16 C88 C85 117.0(8) . . ?
O15 C88 C85 117.5(8) . . ?
C1 O1 Cd1 129.8(5) . . ?
C1 O1 Cd2 91.4(5) . . ?
Cd1 O1 Cd2 100.49(19) . . ?
C2S O1S Cd5 125.0(8) . . ?
C1 O2 Cd2 89.8(5) . . ?
C5S O2S Cd5 118.5(9) . . ?
C44 O3 Cd4 87.9(5) . 1_665 ?
C44 O4 Cd4 97.8(4) . 1_665 ?
C44 O4 Cd3 144.7(5) . 1_665 ?
Cd4 O4 Cd3 99.10(18) 1_665 1_665 ?
C37 O5 Cd4 133.5(5) . 1_565 ?
C37 O6 Cd3 133.0(5) . 1_565 ?
C20 O7 Cd4 89.0(5) . . ?
C20 O8 Cd4 92.1(4) . . ?
C11 O9 C27 115.9(6) . . ?
C9 O10 C28 115.1(7) . . ?
C30 O11 C26 111.7(6) . . ?
C22 O12 C29 115.1(7) . . ?
C45 O13 Cd3 121.9(5) . . ?
C45 O13 Cd4 90.6(4) . . ?
Cd3 O13 Cd4 95.40(19) . . ?
C45 O14 Cd4 94.7(5) . . ?
C88 O15 Cd1 148.2(7) . 1_554 ?
C88 O16 Cd2 119.1(6) . 1_554 ?
C64 O17 Cd2 92.2(6) . 1_444 ?
C64 O18 Cd2 86.8(6) . 1_444 ?
C81 O19 Cd1 147.0(6) . 1_454 ?
C81 O20 Cd2 120.8(5) . 1_454 ?
C70 O21 C71 114.0(7) . . ?
C66 O22 C73 115.6(7) . . ?
C55 O23 C74 114.1(7) . . ?
C53 O24 C72 114.0(7) . . ?
O15 Cd1 O15 180.0 2_666 1_556 ?
O15 Cd1 O19 90.1(3) 2_666 2_566 ?
O15 Cd1 O19 89.9(3) 1_556 2_566 ?
O15 Cd1 O19 89.9(3) 2_666 1_656 ?
O15 Cd1 O19 90.1(3) 1_556 1_656 ?
O19 Cd1 O19 180.0 2_566 1_656 ?
O15 Cd1 O1 90.7(3) 2_666 . ?
O15 Cd1 O1 89.3(3) 1_556 . ?
O19 Cd1 O1 92.0(2) 2_566 . ?
O19 Cd1 O1 88.0(2) 1_656 . ?
O15 Cd1 O1 89.3(3) 2_666 2_667 ?
O15 Cd1 O1 90.7(3) 1_556 2_667 ?
O19 Cd1 O1 88.0(2) 2_566 2_667 ?
O19 Cd1 O1 92.0(2) 1_656 2_667 ?
O1 Cd1 O1 180.0 . 2_667 ?
O20 Cd2 O16 101.0(2) 1_656 1_556 ?
O20 Cd2 O17 98.4(2) 1_656 1_666 ?
O16 Cd2 O17 98.8(2) 1_556 1_666 ?
O20 Cd2 O1 99.0(2) 1_656 . ?
O16 Cd2 O1 110.1(2) 1_556 . ?
O17 Cd2 O1 142.5(2) 1_666 . ?
O20 Cd2 O2 152.4(2) 1_656 . ?
O16 Cd2 O2 97.9(2) 1_556 . ?
O17 Cd2 O2 98.4(2) 1_666 . ?
O1 Cd2 O2 55.33(19) . . ?
O20 Cd2 O18 90.0(2) 1_656 1_666 ?
O16 Cd2 O18 154.2(2) 1_556 1_666 ?
O17 Cd2 O18 56.2(2) 1_666 1_666 ?
O1 Cd2 O18 90.90(19) . 1_666 ?
O2 Cd2 O18 81.4(2) . 1_666 ?
O20 Cd2 C64 94.3(3) 1_656 1_666 ?
O16 Cd2 C64 126.9(3) 1_556 1_666 ?
O17 Cd2 C64 28.3(2) 1_666 1_666 ?
O1 Cd2 C64 117.3(2) . 1_666 ?
O2 Cd2 C64 90.2(2) . 1_666 ?
O18 Cd2 C64 27.9(2) 1_666 1_666 ?
O20 Cd2 C1 125.9(3) 1_656 . ?
O16 Cd2 C1 106.6(2) 1_556 . ?
O17 Cd2 C1 121.5(2) 1_666 . ?
O1 Cd2 C1 27.7(2) . . ?
O2 Cd2 C1 27.6(2) . . ?
O18 Cd2 C1 84.8(2) 1_666 . ?
C64 Cd2 C1 104.4(3) 1_666 . ?
O6 Cd3 O6 180.0(3) 2_566 1_545 ?
O6 Cd3 O4 85.65(19) 2_566 1_445 ?
O6 Cd3 O4 94.35(19) 1_545 1_445 ?
O6 Cd3 O4 94.35(19) 2_566 2_666 ?
O6 Cd3 O4 85.65(19) 1_545 2_666 ?
O4 Cd3 O4 180.00(19) 1_445 2_666 ?
O6 Cd3 O13 89.32(19) 2_566 2_556 ?
O6 Cd3 O13 90.68(19) 1_545 2_556 ?
O4 Cd3 O13 103.41(18) 1_445 2_556 ?
O4 Cd3 O13 76.59(18) 2_666 2_556 ?
O6 Cd3 O13 90.68(19) 2_566 . ?
O6 Cd3 O13 89.32(19) 1_545 . ?
O4 Cd3 O13 76.59(18) 1_445 . ?
O4 Cd3 O13 103.41(18) 2_666 . ?
O13 Cd3 O13 180.0 2_556 . ?
O5 Cd4 O8 111.7(2) 1_545 . ?
O5 Cd4 O4 91.0(2) 1_545 1_445 ?
O8 Cd4 O4 132.4(2) . 1_445 ?
O5 Cd4 O14 144.6(2) 1_545 . ?
O8 Cd4 O14 95.8(2) . . ?
O4 Cd4 O14 85.9(2) 1_445 . ?
O5 Cd4 O7 91.0(2) 1_545 . ?
O8 Cd4 O7 56.3(2) . . ?
O4 Cd4 O7 168.8(2) 1_445 . ?
O14 Cd4 O7 86.0(2) . . ?
O5 Cd4 O13 90.0(2) 1_545 . ?
O8 Cd4 O13 142.2(2) . . ?
O4 Cd4 O13 74.61(18) 1_445 . ?
O14 Cd4 O13 55.18(18) . . ?
O7 Cd4 O13 94.39(19) . . ?
O5 Cd4 O3 89.9(2) 1_545 1_445 ?
O8 Cd4 O3 83.99(19) . 1_445 ?
O4 Cd4 O3 53.71(17) 1_445 1_445 ?
O14 Cd4 O3 115.7(2) . 1_445 ?
O7 Cd4 O3 137.30(18) . 1_445 ?
O13 Cd4 O3 128.30(17) . 1_445 ?
O5 Cd4 C20 103.4(2) 1_545 . ?
O8 Cd4 C20 28.8(2) . . ?
O4 Cd4 C20 160.1(2) 1_445 . ?
O14 Cd4 C20 89.9(2) . . ?
O7 Cd4 C20 27.5(2) . . ?
O13 Cd4 C20 118.3(2) . . ?
O3 Cd4 C20 111.9(2) 1_445 . ?
C5S N1S C7S 120.5(11) . . ?
C5S N1S C6S 120.4(12) . . ?
C7S N1S C6S 118.7(11) . . ?
C2S N2S C1S 118.0(11) . . ?
C2S N2S C3S 123.0(10) . . ?
C1S N2S C3S 118.6(12) . . ?
N1S C7S H7S1 109.5 . . ?
N1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
N1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
O1S Cd5 O25 87.4(4) . . ?
O1S Cd5 O26 177.9(4) . . ?
O25 Cd5 O26 94.7(5) . . ?
O1S Cd5 O2S 89.6(3) . . ?
O25 Cd5 O2S 93.1(5) . . ?
O26 Cd5 O2S 89.8(4) . . ?
O1S Cd5 O27 92.7(3) . . ?
O25 Cd5 O27 179.7(5) . . ?
O26 Cd5 O27 85.2(4) . . ?
O2S Cd5 O27 87.2(4) . . ?
O1S Cd5 O28 90.2(6) . . ?
O25 Cd5 O28 93.1(6) . . ?
O26 Cd5 O28 90.2(6) . . ?
O2S Cd5 O28 173.8(5) . . ?
O27 Cd5 O28 86.7(6) . . ?
C8S O25 Cd5 114.9(13) . . ?
C8S N3S C10S 115(2) . . ?
C8S N3S C9S 118(2) . . ?
C10S N3S C9S 126.6(15) . . ?
N3S C10S H10A 109.5 . . ?
N3S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
N3S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N3S C8S O25 123(2) . . ?
N3S C8S H8S 118.4 . . ?
O25 C8S H8S 118.4 . . ?
N3S C9S H9S1 109.5 . . ?
N3S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
N3S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -178.0(7) . . . . ?
O1 C1 C2 C3 3.4(11) . . . . ?
O2 C1 C2 C7 -1.8(11) . . . . ?
O1 C1 C2 C7 179.7(7) . . . . ?
C7 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C3 C4 174.9(7) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C3 C4 C5 C6 2.8(12) . . . . ?
C3 C4 C5 C8 -171.8(7) . . . . ?
C4 C5 C6 C7 -3.2(12) . . . . ?
C8 C5 C6 C7 171.4(8) . . . . ?
C5 C6 C7 C2 1.4(13) . . . . ?
C3 C2 C7 C6 1.0(12) . . . . ?
C1 C2 C7 C6 -175.3(7) . . . . ?
C4 C5 C8 C9 -135.8(10) . . . . ?
C6 C5 C8 C9 49.9(13) . . . . ?
C4 C5 C8 C13 46.4(12) . . . . ?
C6 C5 C8 C13 -127.9(9) . . . . ?
C13 C8 C9 C10 0.2(14) . . . . ?
C5 C8 C9 C10 -177.6(9) . . . . ?
C13 C8 C9 O10 177.3(8) . . . . ?
C5 C8 C9 O10 -0.5(15) . . . . ?
O10 C9 C10 C11 -178.1(8) . . . . ?
C8 C9 C10 C11 -1.0(14) . . . . ?
O10 C9 C10 C21 1.3(13) . . . . ?
C8 C9 C10 C21 178.4(9) . . . . ?
C9 C10 C11 O9 179.5(8) . . . . ?
C21 C10 C11 O9 0.1(13) . . . . ?
C9 C10 C11 C12 2.3(14) . . . . ?
C21 C10 C11 C12 -177.2(9) . . . . ?
O9 C11 C12 C13 -179.9(8) . . . . ?
C10 C11 C12 C13 -2.8(14) . . . . ?
O9 C11 C12 C14 -4.4(14) . . . . ?
C10 C11 C12 C14 172.7(8) . . . . ?
C11 C12 C13 C8 2.0(14) . . . . ?
C14 C12 C13 C8 -173.6(8) . . . . ?
C9 C8 C13 C12 -0.8(14) . . . . ?
C5 C8 C13 C12 177.3(9) . . . . ?
C13 C12 C14 C15 -138.8(9) . . . . ?
C11 C12 C14 C15 45.7(13) . . . . ?
C13 C12 C14 C19 39.6(12) . . . . ?
C11 C12 C14 C19 -135.8(9) . . . . ?
C19 C14 C15 C16 1.6(13) . . . . ?
C12 C14 C15 C16 -179.9(8) . . . . ?
C14 C15 C16 C17 0.9(14) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
C15 C16 C17 C20 177.2(8) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C20 C17 C18 C19 -179.0(8) . . . . ?
C17 C18 C19 C14 2.8(14) . . . . ?
C15 C14 C19 C18 -3.5(13) . . . . ?
C12 C14 C19 C18 178.0(8) . . . . ?
C18 C17 C20 O7 -165.1(9) . . . . ?
C16 C17 C20 O7 16.1(14) . . . . ?
C18 C17 C20 O8 15.1(13) . . . . ?
C16 C17 C20 O8 -163.7(8) . . . . ?
C9 C10 C21 C26 -106.5(10) . . . . ?
C11 C10 C21 C26 72.9(11) . . . . ?
C9 C10 C21 C22 72.7(12) . . . . ?
C11 C10 C21 C22 -107.9(9) . . . . ?
C26 C21 C22 O12 179.0(7) . . . . ?
C10 C21 C22 O12 -0.1(11) . . . . ?
C26 C21 C22 C23 2.6(11) . . . . ?
C10 C21 C22 C23 -176.6(8) . . . . ?
O12 C22 C23 C24 179.3(7) . . . . ?
C21 C22 C23 C24 -4.4(12) . . . . ?
O12 C22 C23 C39 -4.4(12) . . . . ?
C21 C22 C23 C39 171.9(7) . . . . ?
C22 C23 C24 C25 3.2(13) . . . . ?
C39 C23 C24 C25 -173.2(8) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C23 C24 C25 C31 177.2(8) . . . . ?
C22 C21 C26 C25 0.6(12) . . . . ?
C10 C21 C26 C25 179.7(8) . . . . ?
C22 C21 C26 O11 180.0(7) . . . . ?
C10 C21 C26 O11 -0.9(11) . . . . ?
C24 C25 C26 C21 -1.8(13) . . . . ?
C31 C25 C26 C21 -179.0(8) . . . . ?
C24 C25 C26 O11 178.8(7) . . . . ?
C31 C25 C26 O11 1.6(13) . . . . ?
C26 C25 C31 C36 126.9(9) . . . . ?
C24 C25 C31 C36 -50.2(12) . . . . ?
C26 C25 C31 C32 -55.3(13) . . . . ?
C24 C25 C31 C32 127.6(9) . . . . ?
C36 C31 C32 C33 2.1(14) . . . . ?
C25 C31 C32 C33 -175.7(9) . . . . ?
C31 C32 C33 C34 -0.1(15) . . . . ?
C32 C33 C34 C35 -2.5(14) . . . . ?
C32 C33 C34 C37 178.5(8) . . . . ?
C33 C34 C35 C36 3.0(14) . . . . ?
C37 C34 C35 C36 -178.0(8) . . . . ?
C34 C35 C36 C31 -1.0(14) . . . . ?
C32 C31 C36 C35 -1.6(14) . . . . ?
C25 C31 C36 C35 176.2(8) . . . . ?
C35 C34 C37 O6 161.2(8) . . . . ?
C33 C34 C37 O6 -19.8(12) . . . . ?
C35 C34 C37 O5 -15.9(12) . . . . ?
C33 C34 C37 O5 163.1(8) . . . . ?
C43 C38 C39 C40 5.8(13) . . . . ?
C43 C38 C39 C23 -173.0(8) . . . . ?
C24 C23 C39 C38 123.7(9) . . . . ?
C22 C23 C39 C38 -52.6(12) . . . . ?
C24 C23 C39 C40 -55.1(11) . . . . ?
C22 C23 C39 C40 128.6(9) . . . . ?
C38 C39 C40 C41 -2.4(12) . . . . ?
C23 C39 C40 C41 176.4(8) . . . . ?
C39 C40 C41 C42 -2.0(13) . . . . ?
C40 C41 C42 C43 3.2(12) . . . . ?
C40 C41 C42 C44 -179.9(7) . . . . ?
C39 C38 C43 C42 -4.6(13) . . . . ?
C41 C42 C43 C38 0.0(12) . . . . ?
C44 C42 C43 C38 -176.9(8) . . . . ?
C41 C42 C44 O4 -13.9(11) . . . . ?
C43 C42 C44 O4 162.8(7) . . . . ?
C41 C42 C44 O3 160.7(8) . . . . ?
C43 C42 C44 O3 -22.6(12) . . . . ?
O14 C45 C46 C51 -178.7(7) . . . . ?
O13 C45 C46 C51 1.5(11) . . . . ?
O14 C45 C46 C47 -2.7(11) . . . . ?
O13 C45 C46 C47 177.5(7) . . . . ?
C51 C46 C47 C48 1.5(11) . . . . ?
C45 C46 C47 C48 -174.7(7) . . . . ?
C46 C47 C48 C49 -1.2(12) . . . . ?
C47 C48 C49 C50 0.5(12) . . . . ?
C47 C48 C49 C52 175.8(8) . . . . ?
C48 C49 C50 C51 -0.3(12) . . . . ?
C52 C49 C50 C51 -175.7(8) . . . . ?
C49 C50 C51 C46 0.7(12) . . . . ?
C47 C46 C51 C50 -1.3(11) . . . . ?
C45 C46 C51 C50 174.9(8) . . . . ?
C48 C49 C52 C57 -130.5(9) . . . . ?
C50 C49 C52 C57 44.7(12) . . . . ?
C48 C49 C52 C53 53.4(12) . . . . ?
C50 C49 C52 C53 -131.3(9) . . . . ?
C57 C52 C53 C54 2.6(13) . . . . ?
C49 C52 C53 C54 178.8(8) . . . . ?
C57 C52 C53 O24 178.4(7) . . . . ?
C49 C52 C53 O24 -5.4(13) . . . . ?
O24 C53 C54 C55 -173.6(8) . . . . ?
C52 C53 C54 C55 2.3(13) . . . . ?
O24 C53 C54 C65 0.6(12) . . . . ?
C52 C53 C54 C65 176.5(8) . . . . ?
C53 C54 C55 C56 -7.4(14) . . . . ?
C65 C54 C55 C56 178.3(9) . . . . ?
C53 C54 C55 O23 -177.9(8) . . . . ?
C65 C54 C55 O23 7.9(13) . . . . ?
O23 C55 C56 C57 177.1(8) . . . . ?
C54 C55 C56 C57 7.2(14) . . . . ?
O23 C55 C56 C58 -5.2(15) . . . . ?
C54 C55 C56 C58 -175.1(9) . . . . ?
C55 C56 C57 C52 -2.1(14) . . . . ?
C58 C56 C57 C52 -179.9(8) . . . . ?
C53 C52 C57 C56 -2.8(13) . . . . ?
C49 C52 C57 C56 -179.1(8) . . . . ?
C55 C56 C58 C63 51.3(14) . . . . ?
C57 C56 C58 C63 -131.1(10) . . . . ?
C55 C56 C58 C59 -128.9(10) . . . . ?
C57 C56 C58 C59 48.7(13) . . . . ?
C63 C58 C59 C60 0.5(15) . . . . ?
C56 C58 C59 C60 -179.3(8) . . . . ?
C58 C59 C60 C61 -0.6(14) . . . . ?
C59 C60 C61 C62 0.9(14) . . . . ?
C59 C60 C61 C64 178.6(8) . . . . ?
C60 C61 C62 C63 -1.2(15) . . . . ?
C64 C61 C62 C63 -179.0(9) . . . . ?
C59 C58 C63 C62 -0.8(15) . . . . ?
C56 C58 C63 C62 179.0(9) . . . . ?
C61 C62 C63 C58 1.2(15) . . . . ?
C60 C61 C64 O18 -167.8(9) . . . . ?
C62 C61 C64 O18 9.8(13) . . . . ?
C60 C61 C64 O17 13.5(13) . . . . ?
C62 C61 C64 O17 -168.8(9) . . . . ?
C53 C54 C65 C66 74.7(12) . . . . ?
C55 C54 C65 C66 -111.2(10) . . . . ?
C53 C54 C65 C70 -103.4(10) . . . . ?
C55 C54 C65 C70 70.7(11) . . . . ?
C70 C65 C66 O22 177.5(7) . . . . ?
C54 C65 C66 O22 -0.6(12) . . . . ?
C70 C65 C66 C67 4.9(13) . . . . ?
C54 C65 C66 C67 -173.2(8) . . . . ?
C65 C66 C67 C68 -4.5(13) . . . . ?
O22 C66 C67 C68 -177.4(7) . . . . ?
C65 C66 C67 C82 175.4(8) . . . . ?
O22 C66 C67 C82 2.5(12) . . . . ?
C66 C67 C68 C69 0.8(12) . . . . ?
C82 C67 C68 C69 -179.1(8) . . . . ?
C67 C68 C69 C70 2.3(12) . . . . ?
C67 C68 C69 C75 -170.7(8) . . . . ?
C68 C69 C70 C65 -2.0(13) . . . . ?
C75 C69 C70 C65 170.7(8) . . . . ?
C68 C69 C70 O21 174.7(7) . . . . ?
C75 C69 C70 O21 -12.6(14) . . . . ?
C66 C65 C70 C69 -1.6(14) . . . . ?
C54 C65 C70 C69 176.5(8) . . . . ?
C66 C65 C70 O21 -178.4(7) . . . . ?
C54 C65 C70 O21 -0.2(12) . . . . ?
C70 C69 C75 C76 -46.1(14) . . . . ?
C68 C69 C75 C76 126.5(10) . . . . ?
C70 C69 C75 C80 140.5(10) . . . . ?
C68 C69 C75 C80 -46.9(13) . . . . ?
C80 C75 C76 C77 6.5(15) . . . . ?
C69 C75 C76 C77 -167.3(10) . . . . ?
C75 C76 C77 C78 -4.5(16) . . . . ?
C76 C77 C78 C79 -0.8(15) . . . . ?
C76 C77 C78 C81 175.8(9) . . . . ?
C77 C78 C79 C80 3.7(15) . . . . ?
C81 C78 C79 C80 -172.8(9) . . . . ?
C78 C79 C80 C75 -1.5(15) . . . . ?
C76 C75 C80 C79 -3.4(14) . . . . ?
C69 C75 C80 C79 170.3(9) . . . . ?
C79 C78 C81 O19 157.4(10) . . . . ?
C77 C78 C81 O19 -19.2(13) . . . . ?
C79 C78 C81 O20 -19.9(13) . . . . ?
C77 C78 C81 O20 163.5(9) . . . . ?
C68 C67 C82 C87 52.9(12) . . . . ?
C66 C67 C82 C87 -127.0(10) . . . . ?
C68 C67 C82 C83 -120.8(9) . . . . ?
C66 C67 C82 C83 59.2(12) . . . . ?
C87 C82 C83 C84 -0.4(14) . . . . ?
C67 C82 C83 C84 173.6(9) . . . . ?
C82 C83 C84 C85 2.0(15) . . . . ?
C83 C84 C85 C86 -0.9(15) . . . . ?
C83 C84 C85 C88 180.0(9) . . . . ?
C84 C85 C86 C87 -1.7(15) . . . . ?
C88 C85 C86 C87 177.4(10) . . . . ?
C83 C82 C87 C86 -2.2(16) . . . . ?
C67 C82 C87 C86 -176.0(10) . . . . ?
C85 C86 C87 C82 3.3(18) . . . . ?
C86 C85 C88 O16 11.5(14) . . . . ?
C84 C85 C88 O16 -169.6(8) . . . . ?
C86 C85 C88 O15 -164.6(10) . . . . ?
C84 C85 C88 O15 14.4(14) . . . . ?
O2 C1 O1 Cd1 101.4(8) . . . . ?
C2 C1 O1 Cd1 -80.1(9) . . . . ?
Cd2 C1 O1 Cd1 104.9(6) . . . . ?
O2 C1 O1 Cd2 -3.5(8) . . . . ?
C2 C1 O1 Cd2 175.0(6) . . . . ?
N2S C2S O1S Cd5 -169.1(10) . . . . ?
O1 C1 O2 Cd2 3.5(8) . . . . ?
C2 C1 O2 Cd2 -175.0(6) . . . . ?
N1S C5S O2S Cd5 176.9(9) . . . . ?
O4 C44 O3 Cd4 -2.9(7) . . . 1_665 ?
C42 C44 O3 Cd4 -177.4(6) . . . 1_665 ?
O3 C44 O4 Cd4 3.2(8) . . . 1_665 ?
C42 C44 O4 Cd4 177.8(6) . . . 1_665 ?
O3 C44 O4 Cd3 121.1(8) . . . 1_665 ?
C42 C44 O4 Cd3 -64.3(11) . . . 1_665 ?
O6 C37 O5 Cd4 -6.9(14) . . . 1_565 ?
C34 C37 O5 Cd4 170.0(6) . . . 1_565 ?
O5 C37 O6 Cd3 -1.9(14) . . . 1_565 ?
C34 C37 O6 Cd3 -178.6(5) . . . 1_565 ?
O8 C20 O7 Cd4 4.0(9) . . . . ?
C17 C20 O7 Cd4 -175.8(8) . . . . ?
O7 C20 O8 Cd4 -4.2(9) . . . . ?
C17 C20 O8 Cd4 175.6(7) . . . . ?
C12 C11 O9 C27 -110.3(10) . . . . ?
C10 C11 O9 C27 72.5(10) . . . . ?
C10 C9 O10 C28 -114.6(9) . . . . ?
C8 C9 O10 C28 68.1(11) . . . . ?
C21 C26 O11 C30 98.5(9) . . . . ?
C25 C26 O11 C30 -82.1(10) . . . . ?
C23 C22 O12 C29 -64.9(11) . . . . ?
C21 C22 O12 C29 118.7(9) . . . . ?
O14 C45 O13 Cd3 99.6(7) . . . . ?
C46 C45 O13 Cd3 -80.6(8) . . . . ?
O14 C45 O13 Cd4 2.9(7) . . . . ?
C46 C45 O13 Cd4 -177.4(6) . . . . ?
O13 C45 O14 Cd4 -3.0(8) . . . . ?
C46 C45 O14 Cd4 177.3(6) . . . . ?
O16 C88 O15 Cd1 41(2) . . . 1_554 ?
C85 C88 O15 Cd1 -143.8(11) . . . 1_554 ?
O15 C88 O16 Cd2 -10.0(13) . . . 1_554 ?
C85 C88 O16 Cd2 174.3(6) . . . 1_554 ?
O18 C64 O17 Cd2 1.7(10) . . . 1_444 ?
C61 C64 O17 Cd2 -179.7(7) . . . 1_444 ?
O17 C64 O18 Cd2 -1.6(10) . . . 1_444 ?
C61 C64 O18 Cd2 179.8(7) . . . 1_444 ?
O20 C81 O19 Cd1 14(2) . . . 1_454 ?
C78 C81 O19 Cd1 -162.7(10) . . . 1_454 ?
O19 C81 O20 Cd2 0.5(14) . . . 1_454 ?
C78 C81 O20 Cd2 177.5(5) . . . 1_454 ?
C69 C70 O21 C71 -78.9(11) . . . . ?
C65 C70 O21 C71 97.9(10) . . . . ?
C65 C66 O22 C73 70.0(11) . . . . ?
C67 C66 O22 C73 -117.2(9) . . . . ?
C56 C55 O23 C74 69.8(11) . . . . ?
C54 C55 O23 C74 -120.0(9) . . . . ?
C54 C53 O24 C72 -114.2(9) . . . . ?
C52 C53 O24 C72 69.8(10) . . . . ?
O2S C5S N1S C7S 177.7(11) . . . . ?
O2S C5S N1S C6S -9.5(19) . . . . ?
O1S C2S N2S C1S -172.5(12) . . . . ?
O1S C2S N2S C3S 0(2) . . . . ?
C10S N3S C8S O25 -9(3) . . . . ?
C9S N3S C8S O25 168.1(18) . . . . ?
Cd5 O25 C8S N3S 175.4(16) . . . . ?

_refine_diff_density_max         3.268
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.177

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_Co@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048250'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 Cd0.29 Co1.21 O12'
_chemical_formula_sum            'C44 H30 Cd0.29 Co1.21 O12'
_chemical_formula_weight         854.8

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.468(5)
_cell_length_b                   15.785(5)
_cell_length_c                   18.038(6)
_cell_angle_alpha                107.270(6)
_cell_angle_beta                 103.949(6)
_cell_angle_gamma                107.163(5)
_cell_volume                     3749(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.388
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19883
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.471
_diffrn_reflns_theta_max         28.159
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             15439
_reflns_number_gt                4609
_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.
 
 _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    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1124P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15439
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_restrained_S_all      0.740
_refine_ls_shift/su_max          5.573
_refine_ls_shift/su_mean         0.011

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
Co1 Co 1.0000 1.0000 1.0000 0.0450(5) Uani 0.794(7) 2 d S . P . .
Cd1 Cd 1.0000 1.0000 1.0000 0.0450(5) Uani 0.206(7) 2 d S . P . .
Co2 Co 1.02536(5) 1.17788(6) 0.91484(4) 0.0516(4) Uani 0.809(5) 1 d . . P . .
Cd2 Cd 1.02536(5) 1.17788(6) 0.91484(4) 0.0516(4) Uani 0.191(5) 1 d . . P . .
O1 O 0.9583(4) 1.1046(5) 1.0620(3) 0.097(2) Uani 1 1 d . . . . .
O2 O 0.9768(4) 1.2280(4) 1.0128(3) 0.1018(19) Uani 1 1 d . . . . .
O3 O 0.9489(4) 2.0201(4) 1.8804(3) 0.0905(18) Uani 1 1 d . . . . .
O4 O 1.0249(4) 2.0648(5) 1.7974(3) 0.095(2) Uani 1 1 d . . . . .
O5 O 0.8904(4) 1.1782(5) 1.8214(3) 0.104(2) Uani 1 1 d . . . . .
O6 O 1.0359(4) 1.2921(4) 1.8705(3) 0.100(2) Uani 1 1 d . . . . .
O7 O 0.1724(4) 1.2273(5) 0.9879(3) 0.119(2) Uani 1 1 d . . . . .
O8 O 0.1420(4) 1.1037(5) 1.0282(3) 0.108(2) Uani 1 1 d . . . . .
C1 C 0.9716(7) 1.9996(7) 1.8128(5) 0.091(3) Uani 1 1 d . . . . .
C2 C 0.9243(6) 1.8973(6) 1.7563(4) 0.073(2) Uani 1 1 d . . . . .
C3 C 0.8637(5) 1.8266(5) 1.7741(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.8486 1.8450 1.8217 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8268(5) 1.7316(6) 1.7229(4) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.7850 1.6864 1.7351 0.106 Uiso 1 1 calc R U . . .
C5 C 0.8501(5) 1.7003(6) 1.6528(4) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.9065(7) 1.7676(6) 1.6317(4) 0.092(3) Uani 1 1 d . . . . .
H6 H 0.9185 1.7471 1.5827 0.111 Uiso 1 1 calc R U . . .
C7 C 0.9466(6) 1.8675(7) 1.6826(4) 0.090(3) Uani 1 1 d . . . . .
H7 H 0.9862 1.9124 1.6686 0.108 Uiso 1 1 calc R U . . .
C8 C 0.8210(5) 1.5946(6) 1.6059(4) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.8411(5) 1.5407(6) 1.6504(4) 0.091(3) Uani 1 1 d . . . . .
H9 H 0.8701 1.5714 1.7081 0.109 Uiso 1 1 calc R U . . .
O9 O 0.7636(4) 1.5968(4) 1.4703(3) 0.0926(18) Uani 1 1 d . . . . .
C10 C 0.8199(5) 1.4421(6) 1.6129(4) 0.079(2) Uani 1 1 d . . . . .
O10 O 0.7536(4) 1.2972(4) 1.4859(3) 0.0944(18) Uani 1 1 d . . . . .
C11 C 0.7799(5) 1.3967(7) 1.5298(4) 0.083(3) Uani 1 1 d . . . . .
O11 O 0.5615(4) 1.3922(4) 1.3783(3) 0.0962(19) Uani 1 1 d . . . . .
C12 C 0.7589(5) 1.4491(6) 1.4814(4) 0.082(3) Uani 1 1 d . . . . .
O12 O 0.8795(3) 1.4116(4) 1.3963(3) 0.0869(18) Uani 1 1 d . . . . .
C13 C 0.7826(5) 1.5464(6) 1.5204(4) 0.082(3) Uani 1 1 d . . . . .
C14 C 0.6847(6) 1.6337(7) 1.4748(5) 0.125(4) Uani 1 1 d . . . . .
H14A H 0.6848 1.6746 1.4446 0.187 Uiso 1 1 calc R U . . .
H14B H 0.6962 1.6700 1.5319 0.187 Uiso 1 1 calc R U . . .
H14C H 0.6230 1.5801 1.4507 0.187 Uiso 1 1 calc R U . . .
C15 C 0.8379(7) 1.2692(7) 1.4842(6) 0.139(4) Uiso 1 1 d . . . . .
H15A H 0.8172 1.2008 1.4690 0.208 Uiso 1 1 calc R U . . .
H15B H 0.8882 1.3027 1.5382 0.208 Uiso 1 1 calc R U . . .
H15C H 0.8623 1.2861 1.4441 0.208 Uiso 1 1 calc R U . . .
C16 C 0.9477(7) 1.2553(7) 1.8229(5) 0.076(2) Uani 1 1 d . . . . .
C17 C 0.9124(6) 1.3033(6) 1.7725(4) 0.079(2) Uani 1 1 d . . . . .
C18 C 0.8214(6) 1.2622(6) 1.7135(5) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.7786 1.2039 1.7093 0.119 Uiso 1 1 calc R U . . .
C19 C 0.7903(6) 1.3014(6) 1.6610(5) 0.090(3) Uani 1 1 d . . . . .
H19 H 0.7296 1.2674 1.6188 0.109 Uiso 1 1 calc R U . . .
C20 C 0.8483(6) 1.3921(7) 1.6695(4) 0.085(3) Uani 1 1 d . . . . .
C21 C 0.9412(6) 1.4395(6) 1.7336(4) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.9799 1.5018 1.7423 0.102 Uiso 1 1 calc R U . . .
C22 C 0.9754(5) 1.3976(6) 1.7821(5) 0.085(3) Uani 1 1 d . . . . .
H22 H 1.0383 1.4285 1.8211 0.102 Uiso 1 1 calc R U . . .
C23 C 0.9544(5) 1.1800(8) 1.0630(4) 0.088(3) Uani 1 1 d . . . . .
C24 C 0.9125(5) 1.2372(5) 1.1173(4) 0.069(2) Uani 1 1 d . . . . .
C25 C 0.9142(5) 1.2208(6) 1.1897(4) 0.081(3) Uani 1 1 d . . . . .
H25 H 0.9437 1.1812 1.2035 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8712(5) 1.2642(6) 1.2414(5) 0.086(3) Uani 1 1 d . . . . .
H26 H 0.8778 1.2585 1.2921 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8166(5) 1.3178(6) 1.2165(4) 0.084(3) Uani 1 1 d . . . . .
C28 C 0.8184(5) 1.3369(6) 1.1453(4) 0.082(2) Uani 1 1 d . . . . .
H28 H 0.7892 1.3766 1.1313 0.098 Uiso 1 1 calc R U . . .
C29 C 0.8650(6) 1.2953(7) 1.0949(5) 0.094(3) Uani 1 1 d . . . . .
H29 H 0.8643 1.3060 1.0468 0.113 Uiso 1 1 calc R U . . .
C30 C 0.7514(5) 1.3427(6) 1.2598(4) 0.091(3) Uani 1 1 d . . . . .
C31 C 0.7853(5) 1.3866(6) 1.3491(4) 0.086(3) Uani 1 1 d . . . . .
C32 C 0.9406(6) 1.5072(8) 1.4086(5) 0.124(4) Uani 1 1 d . . . . .
H32A H 1.0074 1.5170 1.4304 0.187 Uiso 1 1 calc R U . . .
H32B H 0.9278 1.5543 1.4472 0.187 Uiso 1 1 calc R U . . .
H32C H 0.9272 1.5141 1.3564 0.187 Uiso 1 1 calc R U . . .
C33 C 0.7198(5) 1.4018(6) 1.3877(4) 0.079(2) Uani 1 1 d . . . . .
C34 C 0.6238(6) 1.3727(6) 1.3401(4) 0.092(3) Uani 1 1 d . . . . .
C35 C 0.5911(5) 1.3311(5) 1.2533(4) 0.083(3) Uani 1 1 d . . . . .
C36 C 0.6578(5) 1.3202(6) 1.2160(4) 0.089(3) Uani 1 1 d . . . . .
H36 H 0.6372 1.2962 1.1583 0.107 Uiso 1 1 calc R U . . .
C37 C 0.5266(9) 1.3313(9) 1.4217(8) 0.186(6) Uiso 1 1 d . . . . .
H37A H 0.4811 1.3500 1.4433 0.279 Uiso 1 1 calc R U . . .
H37B H 0.5806 1.3393 1.4668 0.279 Uiso 1 1 calc R U . . .
H37C H 0.4956 1.2648 1.3834 0.279 Uiso 1 1 calc R U . . .
C38 C 0.4895(5) 1.2966(6) 1.1997(4) 0.083(3) Uani 1 1 d . . . . .
C39 C 0.4618(7) 1.3353(7) 1.1381(7) 0.154(5) Uani 1 1 d . . . . .
H39 H 0.5078 1.3835 1.1320 0.185 Uiso 1 1 calc R U . . .
C40 C 0.3652(7) 1.2982(8) 1.0892(7) 0.160(5) Uani 1 1 d . . . . .
H40 H 0.3461 1.3284 1.0550 0.191 Uiso 1 1 calc R U . . .
C41 C 0.2977(5) 1.2224(7) 1.0876(4) 0.076(3) Uani 1 1 d . . . . .
C42 C 0.3259(6) 1.1862(6) 1.1416(7) 0.111(3) Uani 1 1 d . . . . .
H42 H 0.2805 1.1324 1.1418 0.133 Uiso 1 1 calc R U . . .
C43 C 0.4219(6) 1.2252(7) 1.1992(6) 0.119(4) Uani 1 1 d . . . . .
H43 H 0.4365 1.1986 1.2378 0.143 Uiso 1 1 calc R U . . .
C47 C 0.1961(6) 1.1844(7) 1.0306(5) 0.077(2) 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
Co1 O1 2.067(6) . ?
Co1 O1 2.067(6) 2_777 ?
Co1 O8 2.146(7) 2_677 ?
Co1 O8 2.146(7) 1_655 ?
Co1 O3 2.261(5) 1_544 ?
Co1 O3 2.261(5) 2_788 ?
Co2 O7 2.101(6) 1_655 ?
Co2 O2 2.115(6) . ?
Co2 O6 2.160(6) 1_554 ?
Co2 O3 2.231(6) 1_544 ?
Co2 O4 2.328(5) 1_544 ?
Co2 O5 2.348(6) 1_554 ?
O1 C23 1.204(11) . ?
O2 C23 1.386(11) . ?
O3 C1 1.323(9) . ?
O3 Cd2 2.231(6) 1_566 ?
O3 Co2 2.231(6) 1_566 ?
O3 Co1 2.261(5) 1_566 ?
O3 Cd1 2.261(5) 1_566 ?
O4 C1 1.264(10) . ?
O4 Cd2 2.328(5) 1_566 ?
O4 Co2 2.328(5) 1_566 ?
O5 C16 1.266(9) . ?
O5 Cd2 2.348(6) 1_556 ?
O5 Co2 2.348(6) 1_556 ?
O6 C16 1.267(9) . ?
O6 Cd2 2.159(6) 1_556 ?
O6 Co2 2.159(6) 1_556 ?
O7 C47 1.228(9) . ?
O7 Cd2 2.101(6) 1_455 ?
O7 Co2 2.101(6) 1_455 ?
O8 C47 1.283(9) . ?
O8 Cd1 2.146(7) 1_455 ?
O8 Co1 2.146(7) 1_455 ?
C1 C2 1.466(11) . ?
C1 Cd2 2.608(9) 1_566 ?
C2 C3 1.403(10) . ?
C2 C7 1.433(9) . ?
C3 C4 1.359(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(10) . ?
C5 C8 1.496(11) . ?
C6 C7 1.415(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.380(9) . ?
C8 C9 1.382(11) . ?
C9 C10 1.397(10) . ?
C9 H9 0.9300 . ?
O9 C13 1.405(9) . ?
O9 C14 1.508(9) . ?
C10 C11 1.341(9) . ?
C10 C20 1.525(11) . ?
O10 C11 1.411(9) . ?
O10 C15 1.500(11) . ?
C11 C12 1.415(11) . ?
O11 C34 1.367(9) . ?
O11 C37 1.474(12) . ?
C12 C13 1.374(10) . ?
C12 C33 1.507(9) . ?
O12 C31 1.366(8) . ?
O12 C32 1.442(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.453(10) . ?
C16 Cd2 2.608(9) 1_556 ?
C17 C18 1.365(10) . ?
C17 C22 1.450(10) . ?
C18 C19 1.347(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.418(9) . ?
C21 C22 1.346(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.524(11) . ?
C24 C25 1.401(9) . ?
C24 C29 1.421(10) . ?
C25 C26 1.403(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.446(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(10) . ?
C27 C30 1.488(10) . ?
C28 C29 1.420(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C36 1.351(9) . ?
C30 C31 1.436(9) . ?
C31 C33 1.399(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.379(9) . ?
C34 C35 1.395(9) . ?
C35 C36 1.385(10) . ?
C35 C38 1.466(9) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.288(11) . ?
C38 C39 1.456(13) . ?
C39 C40 1.377(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.322(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.319(11) . ?
C41 C47 1.478(10) . ?
C42 C43 1.415(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 2_777 ?
O1 Co1 O8 87.3(3) . 2_677 ?
O1 Co1 O8 92.7(3) 2_777 2_677 ?
O1 Co1 O8 92.7(3) . 1_655 ?
O1 Co1 O8 87.3(3) 2_777 1_655 ?
O8 Co1 O8 180.0 2_677 1_655 ?
O1 Co1 O3 91.3(2) . 1_544 ?
O1 Co1 O3 88.7(2) 2_777 1_544 ?
O8 Co1 O3 91.2(2) 2_677 1_544 ?
O8 Co1 O3 88.8(2) 1_655 1_544 ?
O1 Co1 O3 88.7(2) . 2_788 ?
O1 Co1 O3 91.3(2) 2_777 2_788 ?
O8 Co1 O3 88.8(2) 2_677 2_788 ?
O8 Co1 O3 91.2(2) 1_655 2_788 ?
O3 Co1 O3 180.0 1_544 2_788 ?
O7 Co2 O2 97.4(2) 1_655 . ?
O7 Co2 O6 98.3(2) 1_655 1_554 ?
O2 Co2 O6 99.0(2) . 1_554 ?
O7 Co2 O3 110.9(2) 1_655 1_544 ?
O2 Co2 O3 97.5(2) . 1_544 ?
O6 Co2 O3 144.05(18) 1_554 1_544 ?
O7 Co2 O4 97.6(2) 1_655 1_544 ?
O2 Co2 O4 155.9(2) . 1_544 ?
O6 Co2 O4 97.4(2) 1_554 1_544 ?
O3 Co2 O4 59.4(2) 1_544 1_544 ?
O7 Co2 O5 156.1(3) 1_655 1_554 ?
O2 Co2 O5 89.3(2) . 1_554 ?
O6 Co2 O5 57.9(2) 1_554 1_554 ?
O3 Co2 O5 90.7(2) 1_544 1_554 ?
O4 Co2 O5 84.6(2) 1_544 1_554 ?
C23 O1 Co1 139.6(7) . . ?
C23 O2 Co2 124.8(6) . . ?
C1 O3 Cd2 90.7(6) . 1_566 ?
C1 O3 Co2 90.7(6) . 1_566 ?
Cd2 O3 Co2 0.0 1_566 1_566 ?
C1 O3 Co1 131.9(5) . 1_566 ?
Cd2 O3 Co1 104.41(17) 1_566 1_566 ?
Co2 O3 Co1 104.41(17) 1_566 1_566 ?
C1 O3 Cd1 131.9(5) . 1_566 ?
Cd2 O3 Cd1 104.41(17) 1_566 1_566 ?
Co2 O3 Cd1 104.41(17) 1_566 1_566 ?
Co1 O3 Cd1 0.0 1_566 1_566 ?
C1 O4 Cd2 87.9(5) . 1_566 ?
C1 O4 Co2 87.9(5) . 1_566 ?
Cd2 O4 Co2 0.0 1_566 1_566 ?
C16 O5 Cd2 87.0(5) . 1_556 ?
C16 O5 Co2 87.0(5) . 1_556 ?
Cd2 O5 Co2 0.0 1_556 1_556 ?
C16 O6 Cd2 95.6(5) . 1_556 ?
C16 O6 Co2 95.6(5) . 1_556 ?
Cd2 O6 Co2 0.0 1_556 1_556 ?
C47 O7 Cd2 118.7(6) . 1_455 ?
C47 O7 Co2 118.7(6) . 1_455 ?
Cd2 O7 Co2 0.0 1_455 1_455 ?
C47 O8 Cd1 149.7(6) . 1_455 ?
C47 O8 Co1 149.7(6) . 1_455 ?
Cd1 O8 Co1 0.0 1_455 1_455 ?
O4 C1 O3 121.8(8) . . ?
O4 C1 C2 123.9(8) . . ?
O3 C1 C2 114.2(9) . . ?
O4 C1 Cd2 63.1(5) . 1_566 ?
O3 C1 Cd2 58.8(4) . 1_566 ?
C2 C1 Cd2 169.8(7) . 1_566 ?
C3 C2 C7 118.7(7) . . ?
C3 C2 C1 122.8(7) . . ?
C7 C2 C1 118.3(8) . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.5(8) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 C8 121.0(7) . . ?
C4 C5 C8 119.7(8) . . ?
C5 C6 C7 121.6(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 117.9(8) . . ?
C6 C7 H7 121.1 . . ?
C2 C7 H7 121.1 . . ?
C13 C8 C9 115.9(8) . . ?
C13 C8 C5 125.8(8) . . ?
C9 C8 C5 118.1(6) . . ?
C8 C9 C10 123.0(7) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C13 O9 C14 117.1(7) . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 C20 123.0(8) . . ?
C9 C10 C20 117.4(7) . . ?
C11 O10 C15 114.2(6) . . ?
C10 C11 O10 124.1(8) . . ?
C10 C11 C12 119.5(8) . . ?
O10 C11 C12 116.4(6) . . ?
C34 O11 C37 117.7(8) . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 C33 119.6(8) . . ?
C11 C12 C33 120.8(7) . . ?
C31 O12 C32 111.5(7) . . ?
C12 C13 C8 122.6(9) . . ?
C12 C13 O9 117.8(7) . . ?
C8 C13 O9 119.5(8) . . ?
O9 C14 H14A 109.5 . . ?
O9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O10 C15 H15A 109.5 . . ?
O10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 O6 119.4(8) . . ?
O5 C16 C17 120.5(8) . . ?
O6 C16 C17 120.0(9) . . ?
O5 C16 Cd2 64.0(5) . 1_556 ?
O6 C16 Cd2 55.5(4) . 1_556 ?
C17 C16 Cd2 175.3(7) . 1_556 ?
C18 C17 C22 117.2(8) . . ?
C18 C17 C16 122.6(9) . . ?
C22 C17 C16 120.2(8) . . ?
C19 C18 C17 123.5(9) . . ?
C19 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 117.4(8) . . ?
C19 C20 C10 124.3(7) . . ?
C21 C20 C10 118.3(8) . . ?
C22 C21 C20 122.4(8) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C17 118.7(8) . . ?
C21 C22 H22 120.6 . . ?
C17 C22 H22 120.6 . . ?
O1 C23 O2 129.3(8) . . ?
O1 C23 C24 124.6(9) . . ?
O2 C23 C24 105.8(9) . . ?
C25 C24 C29 120.2(7) . . ?
C25 C24 C23 114.8(8) . . ?
C29 C24 C23 124.6(8) . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.6(8) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 118.8(7) . . ?
C28 C27 C30 120.5(8) . . ?
C26 C27 C30 120.3(8) . . ?
C27 C28 C29 119.7(8) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 120.5(7) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C36 C30 C31 118.7(7) . . ?
C36 C30 C27 120.5(6) . . ?
C31 C30 C27 120.7(7) . . ?
O12 C31 C33 119.9(6) . . ?
O12 C31 C30 121.1(7) . . ?
C33 C31 C30 119.0(6) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 119.8(6) . . ?
C34 C33 C12 123.1(7) . . ?
C31 C33 C12 117.1(6) . . ?
O11 C34 C33 119.2(6) . . ?
O11 C34 C35 119.4(7) . . ?
C33 C34 C35 121.1(8) . . ?
C36 C35 C34 118.2(7) . . ?
C36 C35 C38 118.3(6) . . ?
C34 C35 C38 123.5(7) . . ?
C30 C36 C35 122.9(6) . . ?
C30 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
O11 C37 H37A 109.5 . . ?
O11 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O11 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 116.4(8) . . ?
C43 C38 C35 122.1(9) . . ?
C39 C38 C35 121.2(9) . . ?
C40 C39 C38 117.8(11) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C41 C40 C39 124.4(11) . . ?
C41 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
C42 C41 C40 116.1(8) . . ?
C42 C41 C47 122.7(9) . . ?
C40 C41 C47 121.1(9) . . ?
C41 C42 C43 123.1(9) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C38 C43 C42 121.7(9) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
O7 C47 O8 126.4(9) . . ?
O7 C47 C41 119.6(9) . . ?
O8 C47 C41 113.9(9) . . ?

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
Cd2 O4 C1 O3 -4.1(8) 1_566 . . . ?
Co2 O4 C1 O3 -4.1(8) 1_566 . . . ?
Cd2 O4 C1 C2 171.4(8) 1_566 . . . ?
Co2 O4 C1 C2 171.4(8) 1_566 . . . ?
Co2 O4 C1 Cd2 0.000(9) 1_566 . . 1_566 ?
Cd2 O3 C1 O4 4.3(9) 1_566 . . . ?
Co2 O3 C1 O4 4.3(9) 1_566 . . . ?
Co1 O3 C1 O4 -105.9(10) 1_566 . . . ?
Cd1 O3 C1 O4 -105.9(10) 1_566 . . . ?
Cd2 O3 C1 C2 -171.6(6) 1_566 . . . ?
Co2 O3 C1 C2 -171.6(6) 1_566 . . . ?
Co1 O3 C1 C2 78.1(9) 1_566 . . . ?
Cd1 O3 C1 C2 78.1(9) 1_566 . . . ?
Co2 O3 C1 Cd2 0.000(9) 1_566 . . 1_566 ?
Co1 O3 C1 Cd2 -110.2(6) 1_566 . . 1_566 ?
Cd1 O3 C1 Cd2 -110.2(6) 1_566 . . 1_566 ?
O4 C1 C2 C3 -178.6(8) . . . . ?
O3 C1 C2 C3 -2.8(11) . . . . ?
Cd2 C1 C2 C3 -48(4) 1_566 . . . ?
O4 C1 C2 C7 6.0(13) . . . . ?
O3 C1 C2 C7 -178.2(7) . . . . ?
Cd2 C1 C2 C7 137(4) 1_566 . . . ?
C7 C2 C3 C4 0.1(11) . . . . ?
C1 C2 C3 C4 -175.2(7) . . . . ?
C2 C3 C4 C5 2.3(12) . . . . ?
C3 C4 C5 C6 -4.5(12) . . . . ?
C3 C4 C5 C8 170.3(7) . . . . ?
C4 C5 C6 C7 4.3(12) . . . . ?
C8 C5 C6 C7 -170.4(7) . . . . ?
C5 C6 C7 C2 -1.9(12) . . . . ?
C3 C2 C7 C6 -0.3(11) . . . . ?
C1 C2 C7 C6 175.3(7) . . . . ?
C6 C5 C8 C13 -48.0(12) . . . . ?
C4 C5 C8 C13 137.3(8) . . . . ?
C6 C5 C8 C9 126.2(9) . . . . ?
C4 C5 C8 C9 -48.5(11) . . . . ?
C13 C8 C9 C10 -3.2(12) . . . . ?
C5 C8 C9 C10 -178.0(7) . . . . ?
C8 C9 C10 C11 1.3(13) . . . . ?
C8 C9 C10 C20 178.6(8) . . . . ?
C9 C10 C11 O10 -178.4(7) . . . . ?
C20 C10 C11 O10 4.5(13) . . . . ?
C9 C10 C11 C12 -0.6(13) . . . . ?
C20 C10 C11 C12 -177.7(7) . . . . ?
C15 O10 C11 C10 -72.9(11) . . . . ?
C15 O10 C11 C12 109.2(8) . . . . ?
C10 C11 C12 C13 1.9(12) . . . . ?
O10 C11 C12 C13 179.9(7) . . . . ?
C10 C11 C12 C33 176.1(8) . . . . ?
O10 C11 C12 C33 -5.9(11) . . . . ?
C11 C12 C13 C8 -4.1(13) . . . . ?
C33 C12 C13 C8 -178.4(7) . . . . ?
C11 C12 C13 O9 178.0(7) . . . . ?
C33 C12 C13 O9 3.7(11) . . . . ?
C9 C8 C13 C12 4.6(12) . . . . ?
C5 C8 C13 C12 178.9(8) . . . . ?
C9 C8 C13 O9 -177.5(7) . . . . ?
C5 C8 C13 O9 -3.2(12) . . . . ?
C14 O9 C13 C12 111.4(8) . . . . ?
C14 O9 C13 C8 -66.6(9) . . . . ?
Cd2 O5 C16 O6 -3.4(8) 1_556 . . . ?
Co2 O5 C16 O6 -3.4(8) 1_556 . . . ?
Cd2 O5 C16 C17 178.7(7) 1_556 . . . ?
Co2 O5 C16 C17 178.7(7) 1_556 . . . ?
Co2 O5 C16 Cd2 0.000(2) 1_556 . . 1_556 ?
Cd2 O6 C16 O5 3.7(8) 1_556 . . . ?
Co2 O6 C16 O5 3.7(8) 1_556 . . . ?
Cd2 O6 C16 C17 -178.3(6) 1_556 . . . ?
Co2 O6 C16 C17 -178.3(6) 1_556 . . . ?
Co2 O6 C16 Cd2 0.000(1) 1_556 . . 1_556 ?
O5 C16 C17 C18 -9.5(13) . . . . ?
O6 C16 C17 C18 172.6(8) . . . . ?
O5 C16 C17 C22 172.3(7) . . . . ?
O6 C16 C17 C22 -5.7(12) . . . . ?
C22 C17 C18 C19 4.6(13) . . . . ?
C16 C17 C18 C19 -173.7(9) . . . . ?
C17 C18 C19 C20 -5.8(15) . . . . ?
C18 C19 C20 C21 1.7(13) . . . . ?
C18 C19 C20 C10 179.4(8) . . . . ?
C11 C10 C20 C19 -44.9(13) . . . . ?
C9 C10 C20 C19 138.0(8) . . . . ?
C11 C10 C20 C21 132.9(9) . . . . ?
C9 C10 C20 C21 -44.3(11) . . . . ?
C19 C20 C21 C22 3.4(12) . . . . ?
C10 C20 C21 C22 -174.5(8) . . . . ?
C20 C21 C22 C17 -4.4(13) . . . . ?
C18 C17 C22 C21 0.6(12) . . . . ?
C16 C17 C22 C21 178.9(7) . . . . ?
Co1 O1 C23 O2 3.2(15) . . . . ?
Co1 O1 C23 C24 176.7(5) . . . . ?
Co2 O2 C23 O1 0.5(11) . . . . ?
Co2 O2 C23 C24 -173.9(4) . . . . ?
O1 C23 C24 C25 25.0(10) . . . . ?
O2 C23 C24 C25 -160.3(6) . . . . ?
O1 C23 C24 C29 -148.2(9) . . . . ?
O2 C23 C24 C29 26.6(9) . . . . ?
C29 C24 C25 C26 -1.9(11) . . . . ?
C23 C24 C25 C26 -175.4(6) . . . . ?
C24 C25 C26 C27 6.3(11) . . . . ?
C25 C26 C27 C28 -8.6(11) . . . . ?
C25 C26 C27 C30 164.8(7) . . . . ?
C26 C27 C28 C29 6.4(11) . . . . ?
C30 C27 C28 C29 -167.0(7) . . . . ?
C27 C28 C29 C24 -2.2(12) . . . . ?
C25 C24 C29 C28 -0.2(12) . . . . ?
C23 C24 C29 C28 172.6(7) . . . . ?
C28 C27 C30 C36 46.0(12) . . . . ?
C26 C27 C30 C36 -127.3(9) . . . . ?
C28 C27 C30 C31 -137.2(8) . . . . ?
C26 C27 C30 C31 49.5(12) . . . . ?
C32 O12 C31 C33 -94.3(10) . . . . ?
C32 O12 C31 C30 87.2(9) . . . . ?
C36 C30 C31 O12 -179.4(8) . . . . ?
C27 C30 C31 O12 3.7(14) . . . . ?
C36 C30 C31 C33 2.0(14) . . . . ?
C27 C30 C31 C33 -174.9(8) . . . . ?
O12 C31 C33 C34 -177.1(8) . . . . ?
C30 C31 C33 C34 1.5(14) . . . . ?
O12 C31 C33 C12 2.1(13) . . . . ?
C30 C31 C33 C12 -179.4(8) . . . . ?
C13 C12 C33 C34 -82.0(11) . . . . ?
C11 C12 C33 C34 103.8(10) . . . . ?
C13 C12 C33 C31 98.9(10) . . . . ?
C11 C12 C33 C31 -75.3(11) . . . . ?
C37 O11 C34 C33 -76.9(11) . . . . ?
C37 O11 C34 C35 108.5(10) . . . . ?
C31 C33 C34 O11 -176.8(9) . . . . ?
C12 C33 C34 O11 4.0(14) . . . . ?
C31 C33 C34 C35 -2.3(14) . . . . ?
C12 C33 C34 C35 178.6(9) . . . . ?
O11 C34 C35 C36 174.2(8) . . . . ?
C33 C34 C35 C36 -0.3(14) . . . . ?
O11 C34 C35 C38 -7.1(14) . . . . ?
C33 C34 C35 C38 178.4(9) . . . . ?
C31 C30 C36 C35 -4.8(14) . . . . ?
C27 C30 C36 C35 172.1(9) . . . . ?
C34 C35 C36 C30 4.0(14) . . . . ?
C38 C35 C36 C30 -174.8(9) . . . . ?
C36 C35 C38 C43 113.7(11) . . . . ?
C34 C35 C38 C43 -65.0(12) . . . . ?
C36 C35 C38 C39 -60.1(12) . . . . ?
C34 C35 C38 C39 121.3(11) . . . . ?
C43 C38 C39 C40 5.0(15) . . . . ?
C35 C38 C39 C40 179.1(9) . . . . ?
C38 C39 C40 C41 -8.2(18) . . . . ?
C39 C40 C41 C42 5.2(18) . . . . ?
C39 C40 C41 C47 -177.3(10) . . . . ?
C40 C41 C42 C43 0.7(16) . . . . ?
C47 C41 C42 C43 -176.7(8) . . . . ?
C39 C38 C43 C42 0.4(15) . . . . ?
C35 C38 C43 C42 -173.6(8) . . . . ?
C41 C42 C43 C38 -3.5(16) . . . . ?
Cd2 O7 C47 O8 9.2(12) 1_455 . . . ?
Co2 O7 C47 O8 9.2(12) 1_455 . . . ?
Cd2 O7 C47 C41 -175.1(5) 1_455 . . . ?
Co2 O7 C47 C41 -175.1(5) 1_455 . . . ?
Cd1 O8 C47 O7 -24.2(17) 1_455 . . . ?
Co1 O8 C47 O7 -24.2(17) 1_455 . . . ?
Cd1 O8 C47 C41 159.9(7) 1_455 . . . ?
Co1 O8 C47 C41 159.9(7) 1_455 . . . ?
C42 C41 C47 O7 172.4(9) . . . . ?
C40 C41 C47 O7 -4.9(13) . . . . ?
C42 C41 C47 O8 -11.3(12) . . . . ?
C40 C41 C47 O8 171.4(10) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.084

_shelxl_version_number           2014/5
####################################################################### 
# 
# 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_Cu@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048251'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H74 Cd0.69 Cu3.31 N2 O30'
_chemical_formula_sum            'C94 H74 Cd0.69 Cu3.31 N2 O30'
_chemical_formula_weight         1999.37

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.508(3)
_cell_length_b                   16.241(3)
_cell_length_c                   18.383(4)
_cell_angle_alpha                108.709(4)
_cell_angle_beta                 104.279(4)
_cell_angle_gamma                107.160(4)
_cell_volume                     3880.8(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.855
_exptl_crystal_F_000             1027
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23659
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.450
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             16824
_reflns_number_gt                9010
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16824
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1325
_refine_ls_wR_factor_ref         0.3910
_refine_ls_wR_factor_gt          0.3390
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          1.314
_refine_ls_shift/su_mean         0.017

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
Cu1 Cu 1.5000 0.5000 1.0000 0.0328(3) Uani 1 2 d S . P . .
Cu2 Cu 0.48357(5) 0.33052(5) 0.08704(3) 0.0484(3) Uani 0.656(8) 1 d . . P . .
Cd2 Cd 0.48357(5) 0.33052(5) 0.08704(3) 0.0484(3) Uani 0.344(8) 1 d . . P . .
Cu3 Cu 0.5000 0.5000 0.5000 0.1027(7) Uani 1 2 d S . P . .
O1 O 1.3640(6) 0.3842(6) 0.9910(6) 0.131(3) Uani 1 1 d . . . . .
O2 O 1.3271(5) 0.2601(8) 1.0085(5) 0.148(4) Uani 1 1 d . . . . .
O3 O 0.5452(6) 0.3877(4) 0.9348(4) 0.090(2) Uani 1 1 d . . . . .
O4 O 0.5347(6) 0.2810(5) 0.9849(4) 0.087(2) Uani 1 1 d . . . . .
O5 O 0.5711(5) -0.5057(4) 0.1242(3) 0.0739(17) Uani 1 1 d . . . . .
O6 O 0.4969(5) -0.5426(5) 0.2057(4) 0.0860(19) Uani 1 1 d . . . . .
O7 O 0.4646(6) 0.2133(5) 0.1314(4) 0.094(2) Uani 1 1 d . . . . .
O8 O 0.6148(6) 0.3241(5) 0.1842(4) 0.090(2) Uani 1 1 d . . . . .
O9 O 0.7536(6) -0.0766(5) 0.5247(4) 0.106(3) Uani 1 1 d . . . . .
O10 O 0.7363(5) 0.2059(4) 0.5117(4) 0.0840(19) Uani 1 1 d . . . . .
O11 O 0.6224(5) 0.0957(5) 0.6020(4) 0.0765(17) Uani 1 1 d . . . . .
O12 O 0.9433(5) 0.1249(5) 0.6184(3) 0.0824(19) Uani 1 1 d . . . . .
C1 C 1.3043(6) 0.3068(8) 0.9710(5) 0.084(3) Uani 1 1 d . . . . .
C2 C 1.2062(9) 0.2731(8) 0.9104(6) 0.087(3) Uani 1 1 d . . . . .
C3 C 1.1794(10) 0.3229(12) 0.8675(12) 0.170(8) Uani 1 1 d . . . . .
H3 H 1.2257 0.3808 0.8769 0.204 Uiso 1 1 calc R U . . .
C4 C 1.0886(11) 0.2906(11) 0.8126(11) 0.149(7) Uani 1 1 d . . . . .
H4 H 1.0758 0.3262 0.7837 0.179 Uiso 1 1 calc R U . . .
C5 C 1.0175(8) 0.2130(8) 0.7972(5) 0.084(3) Uani 1 1 d . . . . .
C6 C 1.0387(13) 0.1653(12) 0.8467(16) 0.259(15) Uani 1 1 d . . . . .
H6 H 0.9896 0.1129 0.8431 0.311 Uiso 1 1 calc R U . . .
C7 C 1.1337(11) 0.1976(12) 0.9007(12) 0.178(9) Uani 1 1 d . . . . .
H7 H 1.1472 0.1643 0.9317 0.214 Uiso 1 1 calc R U . . .
C8 C 0.9141(7) 0.1824(7) 0.7441(5) 0.073(2) Uani 1 1 d . . . . .
C9 C 0.8506(7) 0.1962(7) 0.7809(5) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.8738 0.2249 0.8385 0.096 Uiso 1 1 calc R U . . .
C10 C 0.7519(7) 0.1698(7) 0.7368(5) 0.076(3) Uani 1 1 d . . . . .
C11 C 0.7180(7) 0.1238(7) 0.6494(5) 0.080(3) Uani 1 1 d . . . . .
C12 C 0.7857(7) 0.1130(6) 0.6088(5) 0.072(2) Uani 1 1 d . . . . .
C13 C 0.8823(7) 0.1415(6) 0.6565(5) 0.071(2) Uani 1 1 d . . . . .
C14 C 0.9795(14) 0.1916(13) 0.5897(10) 0.159(6) Uani 1 1 d . . . . .
H14A H 0.9836 0.2522 0.6245 0.238 Uiso 1 1 calc R U . . .
H14B H 0.9369 0.1718 0.5339 0.238 Uiso 1 1 calc R U . . .
H14C H 1.0432 0.1971 0.5908 0.238 Uiso 1 1 calc R U . . .
C15 C 0.5618(9) 0.0081(10) 0.5972(7) 0.109(4) Uani 1 1 d . . . . .
H15A H 0.4956 0.0017 0.5814 0.163 Uiso 1 1 calc R U . . .
H15B H 0.5825 0.0066 0.6503 0.163 Uiso 1 1 calc R U . . .
H15C H 0.5664 -0.0434 0.5567 0.163 Uiso 1 1 calc R U . . .
C16 C 0.6903(7) 0.1953(7) 0.7799(5) 0.080(3) Uani 1 1 d . . . . .
C17 C 0.6354(8) 0.2455(8) 0.7582(6) 0.089(3) Uani 1 1 d . . . . .
H17 H 0.6283 0.2534 0.7095 0.106 Uiso 1 1 calc R U . . .
C18 C 0.5917(8) 0.2833(7) 0.8112(5) 0.083(3) Uani 1 1 d . . . . .
H18 H 0.5584 0.3191 0.7983 0.099 Uiso 1 1 calc R U . . .
C19 C 0.5966(6) 0.2694(6) 0.8794(5) 0.071(2) Uani 1 1 d . . . . .
C20 C 0.6447(7) 0.2159(7) 0.9006(5) 0.080(3) Uani 1 1 d . . . . .
H20 H 0.6449 0.2038 0.9468 0.096 Uiso 1 1 calc R U . . .
C21 C 0.6920(8) 0.1808(7) 0.8525(5) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.7261 0.1467 0.8679 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5511(8) 0.3192(7) 0.9387(5) 0.077(3) Uani 1 1 d . . . . .
C23 C 0.7431(7) 0.0654(7) 0.5169(5) 0.070(2) Uani 1 1 d . . . . .
C24 C 0.7281(7) -0.0313(7) 0.4766(5) 0.076(3) Uani 1 1 d . . . . .
C25 C 0.6823(8) -0.0808(7) 0.3917(5) 0.074(2) Uani 1 1 d . . . . .
C26 C 0.6568(8) -0.0288(7) 0.3473(5) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.6249 -0.0614 0.2900 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6756(7) 0.0645(6) 0.3826(5) 0.070(2) Uani 1 1 d . . . . .
C28 C 0.7161(7) 0.1082(7) 0.4684(5) 0.078(3) Uani 1 1 d . . . . .
C29 C 0.6546(9) 0.2296(8) 0.5052(7) 0.101(3) Uani 1 1 d . . . . .
H29A H 0.6642 0.2751 0.5583 0.152 Uiso 1 1 calc R U . . .
H29B H 0.5970 0.1733 0.4870 0.152 Uiso 1 1 calc R U . . .
H29C H 0.6473 0.2566 0.4658 0.152 Uiso 1 1 calc R U . . .
C30 C 0.8389(10) -0.0990(10) 0.5163(7) 0.128(5) Uani 1 1 d . . . . .
H30A H 0.8394 -0.1496 0.5324 0.192 Uiso 1 1 calc R U . . .
H30B H 0.8983 -0.0435 0.5513 0.192 Uiso 1 1 calc R U . . .
H30C H 0.8336 -0.1184 0.4597 0.192 Uiso 1 1 calc R U . . .
C31 C 0.6537(8) -0.1857(7) 0.3445(5) 0.078(3) Uani 1 1 d . . . . .
C32 C 0.6079(7) -0.2485(7) 0.3684(5) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.5990 -0.2277 0.4182 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5720(8) -0.3487(7) 0.3177(5) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.5361 -0.3931 0.3324 0.092 Uiso 1 1 calc R U . . .
C34 C 0.5921(7) -0.3786(6) 0.2453(6) 0.072(2) Uiso 1 1 d . . . . .
C35 C 0.6413(6) -0.3136(6) 0.2250(6) 0.072(2) Uiso 1 1 d . . . . .
H35 H 0.6548 -0.3340 0.1774 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6741(8) -0.2157(7) 0.2721(6) 0.085(3) Uani 1 1 d . . . . .
H36 H 0.7083 -0.1717 0.2562 0.102 Uiso 1 1 calc R U . . .
C37 C 0.5526(8) -0.4774(8) 0.1873(5) 0.077(3) Uani 1 1 d . . . . .
C38 C 0.6457(7) 0.1120(7) 0.3279(5) 0.074(2) Uani 1 1 d . . . . .
C39 C 0.5565(8) 0.0673(7) 0.2637(4) 0.076(3) Uani 1 1 d . . . . .
H39 H 0.5148 0.0060 0.2515 0.091 Uiso 1 1 calc R U . . .
C40 C 0.5300(8) 0.1124(7) 0.2190(5) 0.076(3) Uani 1 1 d . . . . .
H40 H 0.4682 0.0818 0.1774 0.091 Uiso 1 1 calc R U . . .
C41 C 0.5869(8) 0.1986(7) 0.2302(5) 0.077(3) Uani 1 1 d . . . . .
C42 C 0.6794(8) 0.2432(9) 0.2915(6) 0.088(3) Uani 1 1 d . . . . .
H42 H 0.7212 0.3027 0.3000 0.105 Uiso 1 1 calc R U . . .
C43 C 0.7100(8) 0.2005(9) 0.3400(7) 0.094(3) Uani 1 1 d . . . . .
H43 H 0.7727 0.2301 0.3803 0.113 Uiso 1 1 calc R U . . .
C44 C 0.5563(9) 0.2516(8) 0.1784(6) 0.077(3) Uani 1 1 d . . . . .
O13 O 0.3715(10) 0.3959(11) 0.3811(13) 0.255(9) Uani 1 1 d . . . . .
O14 O 0.5880(15) 0.4680(12) 0.4237(10) 0.235(5) Uani 1 1 d . . . . .
O15 O 0.4857(12) 0.6114(10) 0.4635(10) 0.222(7) Uani 1 1 d . . . . .
N1 N 0.726(2) 0.5586(17) 0.4111(14) 0.235(5) Uani 1 1 d . . . . .
C47 C 0.729(2) 0.6279(18) 0.4834(15) 0.235(5) Uani 1 1 d . . . . .
H47A H 0.7173 0.6778 0.4713 0.352 Uiso 1 1 calc R U . . .
H47B H 0.7918 0.6543 0.5269 0.352 Uiso 1 1 calc R U . . .
H47C H 0.6796 0.5986 0.5009 0.352 Uiso 1 1 calc R U . . .
C48 C 0.642(2) 0.475(2) 0.3744(18) 0.235(5) Uani 1 1 d . . . . .
H48 H 0.6234 0.4286 0.3215 0.282 Uiso 1 1 calc R U . . .
C49 C 0.778(2) 0.5503(17) 0.3476(15) 0.235(5) Uani 1 1 d . . . . .
H49A H 0.7359 0.4950 0.2967 0.352 Uiso 1 1 calc R U . . .
H49B H 0.8376 0.5448 0.3700 0.352 Uiso 1 1 calc R U . . .
H49C H 0.7916 0.6061 0.3372 0.352 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 2.241(5) 2_767 ?
Cu1 O3 2.241(5) 1_655 ?
Cu1 O1 2.301(10) . ?
Cu1 O1 2.301(10) 2_867 ?
Cu1 O5 2.322(5) 2_756 ?
Cu1 O5 2.322(5) 1_666 ?
Cu2 O2 2.204(6) 1_454 ?
Cu2 O4 2.224(6) 1_554 ?
Cu2 O7 2.272(7) . ?
Cu2 O5 2.373(6) 1_565 ?
Cu2 O6 2.385(6) 1_565 ?
Cu2 O8 2.408(7) . ?
Cu3 O15 2.171(17) . ?
Cu3 O15 2.171(17) 2_666 ?
Cu3 O14 2.23(2) 2_666 ?
Cu3 O14 2.23(2) . ?
Cu3 O13 2.258(17) . ?
Cu3 O13 2.258(17) 2_666 ?
O1 C1 1.193(13) . ?
O2 C1 1.244(14) . ?
O2 Cd2 2.204(6) 1_656 ?
O2 Cu2 2.204(6) 1_656 ?
O3 C22 1.165(10) . ?
O3 Cu1 2.241(5) 1_455 ?
O4 C22 1.234(11) . ?
O4 Cd2 2.224(6) 1_556 ?
O4 Cu2 2.224(6) 1_556 ?
O5 C37 1.240(10) . ?
O5 Cu1 2.322(5) 1_444 ?
O5 Cd2 2.373(6) 1_545 ?
O5 Cu2 2.373(6) 1_545 ?
O6 C37 1.348(12) . ?
O6 Cd2 2.385(6) 1_545 ?
O6 Cu2 2.385(6) 1_545 ?
O7 C44 1.298(12) . ?
O8 C44 1.210(12) . ?
O9 C24 1.377(11) . ?
O9 C30 1.501(13) . ?
O10 C29 1.417(12) . ?
O10 C28 1.423(10) . ?
O11 C11 1.369(11) . ?
O11 C15 1.416(13) . ?
O12 C13 1.348(10) . ?
O12 C14 1.386(15) . ?
C1 C2 1.462(13) . ?
C2 C7 1.322(17) . ?
C2 C3 1.376(16) . ?
C3 C4 1.342(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.297(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.41(2) . ?
C5 C8 1.489(13) . ?
C6 C7 1.386(19) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.356(13) . ?
C8 C13 1.416(11) . ?
C9 C10 1.399(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.414(11) . ?
C10 C16 1.452(12) . ?
C11 C12 1.448(12) . ?
C12 C13 1.382(11) . ?
C12 C23 1.483(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.414(13) . ?
C16 C21 1.423(13) . ?
C17 C18 1.405(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.331(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(12) . ?
C19 C22 1.578(12) . ?
C20 C21 1.374(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C28 1.356(12) . ?
C23 C24 1.423(12) . ?
C24 C25 1.377(11) . ?
C25 C26 1.420(13) . ?
C25 C31 1.506(13) . ?
C26 C27 1.349(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(11) . ?
C27 C38 1.514(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.324(13) . ?
C31 C36 1.410(12) . ?
C32 C33 1.436(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.407(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.324(12) . ?
C34 C37 1.445(13) . ?
C35 C36 1.400(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C38 C39 1.374(12) . ?
C38 C43 1.398(14) . ?
C39 C40 1.334(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.333(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(13) . ?
C41 C44 1.554(13) . ?
C42 C43 1.371(14) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
O14 C48 1.39(3) . ?
N1 C48 1.39(3) . ?
N1 C47 1.42(3) . ?
N1 C49 1.56(3) . ?
C47 H47A 0.9604 . ?
C47 H47B 0.9604 . ?
C47 H47C 0.9604 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9666 . ?
C49 H49B 0.9667 . ?
C49 H49C 0.9666 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O3 180.0 2_767 1_655 ?
O3 Cu1 O1 89.9(3) 2_767 . ?
O3 Cu1 O1 90.1(3) 1_655 . ?
O3 Cu1 O1 90.1(3) 2_767 2_867 ?
O3 Cu1 O1 89.9(3) 1_655 2_867 ?
O1 Cu1 O1 180.0(3) . 2_867 ?
O3 Cu1 O5 89.4(2) 2_767 2_756 ?
O3 Cu1 O5 90.6(2) 1_655 2_756 ?
O1 Cu1 O5 96.8(3) . 2_756 ?
O1 Cu1 O5 83.2(3) 2_867 2_756 ?
O3 Cu1 O5 90.6(2) 2_767 1_666 ?
O3 Cu1 O5 89.4(2) 1_655 1_666 ?
O1 Cu1 O5 83.2(3) . 1_666 ?
O1 Cu1 O5 96.8(3) 2_867 1_666 ?
O5 Cu1 O5 180.0 2_756 1_666 ?
O2 Cu2 O4 95.9(4) 1_454 1_554 ?
O2 Cu2 O7 89.4(3) 1_454 . ?
O4 Cu2 O7 102.5(3) 1_554 . ?
O2 Cu2 O5 119.6(3) 1_454 1_565 ?
O4 Cu2 O5 94.1(2) 1_554 1_565 ?
O7 Cu2 O5 145.0(2) . 1_565 ?
O2 Cu2 O6 104.6(4) 1_454 1_565 ?
O4 Cu2 O6 149.1(3) 1_554 1_565 ?
O7 Cu2 O6 100.6(3) . 1_565 ?
O5 Cu2 O6 55.7(2) 1_565 1_565 ?
O2 Cu2 O8 145.8(3) 1_454 . ?
O4 Cu2 O8 91.7(3) 1_554 . ?
O7 Cu2 O8 56.4(3) . . ?
O5 Cu2 O8 92.9(2) 1_565 . ?
O6 Cu2 O8 84.2(2) 1_565 . ?
O15 Cu3 O15 180.0(10) . 2_666 ?
O15 Cu3 O14 87.5(6) . 2_666 ?
O15 Cu3 O14 92.5(6) 2_666 2_666 ?
O15 Cu3 O14 92.5(6) . . ?
O15 Cu3 O14 87.5(6) 2_666 . ?
O14 Cu3 O14 180.0 2_666 . ?
O15 Cu3 O13 87.0(6) . . ?
O15 Cu3 O13 93.0(6) 2_666 . ?
O14 Cu3 O13 95.9(7) 2_666 . ?
O14 Cu3 O13 84.1(7) . . ?
O15 Cu3 O13 93.0(6) . 2_666 ?
O15 Cu3 O13 87.0(6) 2_666 2_666 ?
O14 Cu3 O13 84.1(7) 2_666 2_666 ?
O14 Cu3 O13 95.9(7) . 2_666 ?
O13 Cu3 O13 180.0(10) . 2_666 ?
C1 O1 Cu1 159.2(7) . . ?
C1 O2 Cd2 110.7(7) . 1_656 ?
C1 O2 Cu2 110.7(7) . 1_656 ?
Cd2 O2 Cu2 0.0 1_656 1_656 ?
C22 O3 Cu1 137.3(6) . 1_455 ?
C22 O4 Cd2 127.0(6) . 1_556 ?
C22 O4 Cu2 127.0(6) . 1_556 ?
Cd2 O4 Cu2 0.0 1_556 1_556 ?
C37 O5 Cu1 125.6(5) . 1_444 ?
C37 O5 Cd2 94.6(6) . 1_545 ?
Cu1 O5 Cd2 99.4(2) 1_444 1_545 ?
C37 O5 Cu2 94.6(6) . 1_545 ?
Cu1 O5 Cu2 99.4(2) 1_444 1_545 ?
Cd2 O5 Cu2 0.0 1_545 1_545 ?
C37 O6 Cd2 91.2(5) . 1_545 ?
C37 O6 Cu2 91.2(5) . 1_545 ?
Cd2 O6 Cu2 0.0 1_545 1_545 ?
C44 O7 Cu2 91.9(6) . . ?
C44 O8 Cu2 87.8(6) . . ?
C24 O9 C30 112.0(9) . . ?
C29 O10 C28 116.4(8) . . ?
C11 O11 C15 112.0(8) . . ?
C13 O12 C14 114.3(10) . . ?
O1 C1 O2 117.1(8) . . ?
O1 C1 C2 120.5(12) . . ?
O2 C1 C2 122.2(10) . . ?
C7 C2 C3 115.0(12) . . ?
C7 C2 C1 121.2(11) . . ?
C3 C2 C1 123.3(12) . . ?
C4 C3 C2 122.1(14) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 124.1(13) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C4 C5 C6 115.8(11) . . ?
C4 C5 C8 124.6(10) . . ?
C6 C5 C8 118.6(12) . . ?
C7 C6 C5 119.1(17) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 123.4(15) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C9 C8 C13 120.0(9) . . ?
C9 C8 C5 119.0(8) . . ?
C13 C8 C5 121.0(8) . . ?
C8 C9 C10 123.6(8) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C11 116.9(8) . . ?
C9 C10 C16 120.6(8) . . ?
C11 C10 C16 122.3(8) . . ?
O11 C11 C10 120.3(8) . . ?
O11 C11 C12 119.2(7) . . ?
C10 C11 C12 120.2(8) . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 C23 124.5(8) . . ?
C11 C12 C23 116.1(8) . . ?
O12 C13 C12 119.0(7) . . ?
O12 C13 C8 121.2(8) . . ?
C12 C13 C8 119.7(8) . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O11 C15 H15A 109.5 . . ?
O11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.8(8) . . ?
C17 C16 C10 122.0(9) . . ?
C21 C16 C10 120.8(8) . . ?
C18 C17 C16 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.8(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 121.1(8) . . ?
C18 C19 C22 118.9(8) . . ?
C20 C19 C22 119.9(8) . . ?
C21 C20 C19 119.1(9) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C16 121.8(9) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
O3 C22 O4 132.0(9) . . ?
O3 C22 C19 115.2(9) . . ?
O4 C22 C19 112.6(8) . . ?
C28 C23 C24 117.6(8) . . ?
C28 C23 C12 123.9(8) . . ?
C24 C23 C12 118.5(7) . . ?
O9 C24 C25 120.6(8) . . ?
O9 C24 C23 118.5(7) . . ?
C25 C24 C23 120.7(8) . . ?
C24 C25 C26 116.7(8) . . ?
C24 C25 C31 124.6(8) . . ?
C26 C25 C31 118.6(7) . . ?
C27 C26 C25 124.4(8) . . ?
C27 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C26 C27 C28 115.7(8) . . ?
C26 C27 C38 119.2(8) . . ?
C28 C27 C38 124.9(8) . . ?
C23 C28 C27 124.6(9) . . ?
C23 C28 O10 115.2(7) . . ?
C27 C28 O10 120.1(8) . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O10 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.7(9) . . ?
C32 C31 C25 121.2(8) . . ?
C36 C31 C25 118.1(9) . . ?
C31 C32 C33 120.3(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 118.8(9) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 119.1(9) . . ?
C35 C34 C37 117.9(9) . . ?
C33 C34 C37 122.6(9) . . ?
C34 C35 C36 122.9(9) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 118.1(10) . . ?
C35 C36 H36 121.0 . . ?
C31 C36 H36 121.0 . . ?
O5 C37 O6 118.4(9) . . ?
O5 C37 C34 123.9(11) . . ?
O6 C37 C34 117.6(8) . . ?
C39 C38 C43 118.7(9) . . ?
C39 C38 C27 120.7(9) . . ?
C43 C38 C27 120.5(8) . . ?
C40 C39 C38 119.6(11) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 124.0(10) . . ?
C41 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C40 C41 C42 117.7(9) . . ?
C40 C41 C44 124.2(9) . . ?
C42 C41 C44 118.1(10) . . ?
C43 C42 C41 120.8(12) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 119.0(10) . . ?
C42 C43 H43 120.5 . . ?
C38 C43 H43 120.5 . . ?
O8 C44 O7 123.9(9) . . ?
O8 C44 C41 121.1(10) . . ?
O7 C44 C41 114.9(10) . . ?
C48 O14 Cu3 161.0(17) . . ?
C48 N1 C47 113(3) . . ?
C48 N1 C49 106(2) . . ?
C47 N1 C49 140(3) . . ?
N1 C47 H47A 109.6 . . ?
N1 C47 H47B 109.6 . . ?
H47A C47 H47B 109.4 . . ?
N1 C47 H47C 109.4 . . ?
H47A C47 H47C 109.4 . . ?
H47B C47 H47C 109.4 . . ?
O14 C48 N1 114(3) . . ?
O14 C48 H48 123.0 . . ?
N1 C48 H48 122.9 . . ?
N1 C49 H49A 110.1 . . ?
N1 C49 H49B 110.2 . . ?
H49A C49 H49B 108.8 . . ?
N1 C49 H49C 110.1 . . ?
H49A C49 H49C 108.8 . . ?
H49B C49 H49C 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 79(3) . . . . ?
Cu1 O1 C1 C2 -107(2) . . . . ?
Cd2 O2 C1 O1 -9.6(13) 1_656 . . . ?
Cu2 O2 C1 O1 -9.6(13) 1_656 . . . ?
Cd2 O2 C1 C2 175.9(7) 1_656 . . . ?
Cu2 O2 C1 C2 175.9(7) 1_656 . . . ?
O1 C1 C2 C7 -165.2(15) . . . . ?
O2 C1 C2 C7 9(2) . . . . ?
O1 C1 C2 C3 6.3(19) . . . . ?
O2 C1 C2 C3 -179.4(15) . . . . ?
C7 C2 C3 C4 -8(3) . . . . ?
C1 C2 C3 C4 -179.5(15) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C3 C4 C5 C8 172.4(16) . . . . ?
C4 C5 C6 C7 -7(3) . . . . ?
C8 C5 C6 C7 -175.5(18) . . . . ?
C3 C2 C7 C6 5(3) . . . . ?
C1 C2 C7 C6 177(2) . . . . ?
C5 C6 C7 C2 2(4) . . . . ?
C4 C5 C8 C9 -101.1(16) . . . . ?
C6 C5 C8 C9 66.6(18) . . . . ?
C4 C5 C8 C13 77.4(16) . . . . ?
C6 C5 C8 C13 -114.9(17) . . . . ?
C13 C8 C9 C10 1.8(16) . . . . ?
C5 C8 C9 C10 -179.7(9) . . . . ?
C8 C9 C10 C11 1.9(16) . . . . ?
C8 C9 C10 C16 -173.8(10) . . . . ?
C15 O11 C11 C10 -81.2(12) . . . . ?
C15 O11 C11 C12 103.9(11) . . . . ?
C9 C10 C11 O11 179.9(9) . . . . ?
C16 C10 C11 O11 -4.4(16) . . . . ?
C9 C10 C11 C12 -5.2(15) . . . . ?
C16 C10 C11 C12 170.4(10) . . . . ?
O11 C11 C12 C13 179.9(9) . . . . ?
C10 C11 C12 C13 4.9(15) . . . . ?
O11 C11 C12 C23 -4.0(13) . . . . ?
C10 C11 C12 C23 -178.9(9) . . . . ?
C14 O12 C13 C12 82.1(13) . . . . ?
C14 O12 C13 C8 -101.6(12) . . . . ?
C11 C12 C13 O12 175.1(9) . . . . ?
C23 C12 C13 O12 -0.7(14) . . . . ?
C11 C12 C13 C8 -1.2(14) . . . . ?
C23 C12 C13 C8 -177.0(9) . . . . ?
C9 C8 C13 O12 -178.4(9) . . . . ?
C5 C8 C13 O12 3.2(14) . . . . ?
C9 C8 C13 C12 -2.1(14) . . . . ?
C5 C8 C13 C12 179.4(9) . . . . ?
C9 C10 C16 C17 125.4(11) . . . . ?
C11 C10 C16 C17 -50.0(16) . . . . ?
C9 C10 C16 C21 -46.7(15) . . . . ?
C11 C10 C16 C21 137.8(11) . . . . ?
C21 C16 C17 C18 4.1(16) . . . . ?
C10 C16 C17 C18 -168.3(10) . . . . ?
C16 C17 C18 C19 -3.2(17) . . . . ?
C17 C18 C19 C20 -0.6(16) . . . . ?
C17 C18 C19 C22 176.4(10) . . . . ?
C18 C19 C20 C21 3.3(15) . . . . ?
C22 C19 C20 C21 -173.7(9) . . . . ?
C19 C20 C21 C16 -2.1(16) . . . . ?
C17 C16 C21 C20 -1.5(16) . . . . ?
C10 C16 C21 C20 171.0(10) . . . . ?
Cu1 O3 C22 O4 -2(2) 1_455 . . . ?
Cu1 O3 C22 C19 -175.6(6) 1_455 . . . ?
Cd2 O4 C22 O3 0.0(17) 1_556 . . . ?
Cu2 O4 C22 O3 0.0(17) 1_556 . . . ?
Cd2 O4 C22 C19 174.2(5) 1_556 . . . ?
Cu2 O4 C22 C19 174.2(5) 1_556 . . . ?
C18 C19 C22 O3 -24.4(14) . . . . ?
C20 C19 C22 O3 152.7(10) . . . . ?
C18 C19 C22 O4 160.4(9) . . . . ?
C20 C19 C22 O4 -22.5(13) . . . . ?
C13 C12 C23 C28 -107.7(12) . . . . ?
C11 C12 C23 C28 76.4(13) . . . . ?
C13 C12 C23 C24 73.3(13) . . . . ?
C11 C12 C23 C24 -102.7(11) . . . . ?
C30 O9 C24 C25 72.8(13) . . . . ?
C30 O9 C24 C23 -112.0(10) . . . . ?
C28 C23 C24 O9 -179.0(9) . . . . ?
C12 C23 C24 O9 0.1(14) . . . . ?
C28 C23 C24 C25 -3.9(15) . . . . ?
C12 C23 C24 C25 175.2(9) . . . . ?
O9 C24 C25 C26 178.6(10) . . . . ?
C23 C24 C25 C26 3.6(15) . . . . ?
O9 C24 C25 C31 1.8(16) . . . . ?
C23 C24 C25 C31 -173.2(10) . . . . ?
C24 C25 C26 C27 0.9(16) . . . . ?
C31 C25 C26 C27 177.9(10) . . . . ?
C25 C26 C27 C28 -4.9(16) . . . . ?
C25 C26 C27 C38 179.1(9) . . . . ?
C24 C23 C28 C27 -0.4(16) . . . . ?
C12 C23 C28 C27 -179.5(10) . . . . ?
C24 C23 C28 O10 -177.6(8) . . . . ?
C12 C23 C28 O10 3.4(15) . . . . ?
C26 C27 C28 C23 4.6(16) . . . . ?
C38 C27 C28 C23 -179.7(10) . . . . ?
C26 C27 C28 O10 -178.3(9) . . . . ?
C38 C27 C28 O10 -2.6(16) . . . . ?
C29 O10 C28 C23 -116.5(10) . . . . ?
C29 O10 C28 C27 66.2(13) . . . . ?
C24 C25 C31 C32 47.0(15) . . . . ?
C26 C25 C31 C32 -129.7(10) . . . . ?
C24 C25 C31 C36 -135.0(10) . . . . ?
C26 C25 C31 C36 48.3(13) . . . . ?
C36 C31 C32 C33 -4.6(14) . . . . ?
C25 C31 C32 C33 173.3(8) . . . . ?
C31 C32 C33 C34 4.3(14) . . . . ?
C32 C33 C34 C35 -1.6(13) . . . . ?
C32 C33 C34 C37 -175.0(8) . . . . ?
C33 C34 C35 C36 -0.5(14) . . . . ?
C37 C34 C35 C36 173.2(9) . . . . ?
C34 C35 C36 C31 0.3(15) . . . . ?
C32 C31 C36 C35 2.4(14) . . . . ?
C25 C31 C36 C35 -175.6(9) . . . . ?
Cu1 O5 C37 O6 104.3(8) 1_444 . . . ?
Cd2 O5 C37 O6 -0.7(8) 1_545 . . . ?
Cu2 O5 C37 O6 -0.7(8) 1_545 . . . ?
Cu1 O5 C37 C34 -79.6(11) 1_444 . . . ?
Cd2 O5 C37 C34 175.4(8) 1_545 . . . ?
Cu2 O5 C37 C34 175.4(8) 1_545 . . . ?
Cd2 O6 C37 O5 0.7(8) 1_545 . . . ?
Cu2 O6 C37 O5 0.7(8) 1_545 . . . ?
Cd2 O6 C37 C34 -175.7(7) 1_545 . . . ?
Cu2 O6 C37 C34 -175.7(7) 1_545 . . . ?
C35 C34 C37 O5 8.3(14) . . . . ?
C33 C34 C37 O5 -178.2(8) . . . . ?
C35 C34 C37 O6 -175.5(8) . . . . ?
C33 C34 C37 O6 -2.1(13) . . . . ?
C26 C27 C38 C39 42.9(14) . . . . ?
C28 C27 C38 C39 -132.7(11) . . . . ?
C26 C27 C38 C43 -134.6(11) . . . . ?
C28 C27 C38 C43 49.8(15) . . . . ?
C43 C38 C39 C40 -5.5(14) . . . . ?
C27 C38 C39 C40 176.9(8) . . . . ?
C38 C39 C40 C41 2.8(15) . . . . ?
C39 C40 C41 C42 0.8(15) . . . . ?
C39 C40 C41 C44 -179.7(9) . . . . ?
C40 C41 C42 C43 -1.4(16) . . . . ?
C44 C41 C42 C43 179.1(10) . . . . ?
C41 C42 C43 C38 -1.4(17) . . . . ?
C39 C38 C43 C42 4.9(16) . . . . ?
C27 C38 C43 C42 -177.6(10) . . . . ?
Cu2 O8 C44 O7 0.3(10) . . . . ?
Cu2 O8 C44 C41 -178.1(8) . . . . ?
Cu2 O7 C44 O8 -0.3(10) . . . . ?
Cu2 O7 C44 C41 178.1(7) . . . . ?
C40 C41 C44 O8 -170.6(10) . . . . ?
C42 C41 C44 O8 8.9(14) . . . . ?
C40 C41 C44 O7 10.9(14) . . . . ?
C42 C41 C44 O7 -169.6(9) . . . . ?
Cu3 O14 C48 N1 60(7) . . . . ?
C47 N1 C48 O14 -13(3) . . . . ?
C49 N1 C48 O14 177.6(19) . . . . ?

_refine_diff_density_max         5.219
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.178

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_Eu@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048252'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H74 Cd1.68 Eu1.32 N2 O26, C3 H7 N O'
_chemical_formula_sum            'C97 H81 Cd1.68 Eu1.32 N3 O27'
_chemical_formula_weight         2110.18

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'
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'
Eu Eu -0.1578 3.6682 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.970(2)
_cell_length_b                   18.597(3)
_cell_length_c                   28.434(4)
_cell_angle_alpha                100.536(2)
_cell_angle_beta                 95.130(2)
_cell_angle_gamma                109.615(2)
_cell_volume                     7716.2(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_F_000             2131
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            28723
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         21.202
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.600
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.600
_reflns_number_total             16735
_reflns_number_gt                13235
_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.
 
 _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    SHELX-97
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0725P)²+77.6205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16735
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2081
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.033
_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
C1S C 0.0700(15) 0.0527(11) 0.1532(7) 0.114(6) Uani 1 1 d . . . . .
H1S H 0.0349 0.0788 0.1417 0.137 Uiso 1 1 calc R U . . .
C2S C -0.0335(15) -0.0729(15) 0.0933(8) 0.174(11) Uani 1 1 d . . . . .
H2SA H -0.0578 -0.1265 0.0960 0.261 Uiso 1 1 calc R U . . .
H2SB H -0.0180 -0.0712 0.0616 0.261 Uiso 1 1 calc R U . . .
H2SC H -0.0776 -0.0490 0.0984 0.261 Uiso 1 1 calc R U . . .
C3 C -0.1841(8) 0.0806(7) 0.1829(4) 0.046(3) Uani 1 1 d . . . . .
H3 H -0.2025 0.1225 0.1807 0.055 Uiso 1 1 calc R U . . .
C3S C 0.0993(15) -0.0778(11) 0.1471(7) 0.127(7) Uani 1 1 d . . . . .
H3SA H 0.1169 -0.1037 0.1194 0.191 Uiso 1 1 calc R U . . .
H3SB H 0.0604 -0.1164 0.1615 0.191 Uiso 1 1 calc R U . . .
H3SC H 0.1519 -0.0454 0.1703 0.191 Uiso 1 1 calc R U . . .
C4 C -0.2365(8) 0.0056(7) 0.1586(4) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.2892 -0.0025 0.1382 0.061 Uiso 1 1 calc R U . . .
C4S C 0.6026(18) 0.2734(11) 0.1886(10) 0.196(14) Uani 1 1 d . . . . .
H4SA H 0.6060 0.3181 0.1753 0.294 Uiso 1 1 calc R U . . .
H4SB H 0.6344 0.2909 0.2213 0.294 Uiso 1 1 calc R U . . .
H4SC H 0.5407 0.2430 0.1884 0.294 Uiso 1 1 calc R U . . .
C5S C 0.5953(14) 0.1514(15) 0.1464(7) 0.109(7) Uani 1 1 d . . . . .
H5S H 0.5377 0.1339 0.1542 0.131 Uiso 1 1 calc R U . . .
C6 C -0.1387(8) -0.0454(7) 0.1948(4) 0.050(3) Uani 1 1 d . . . . .
H6 H -0.1259 -0.0886 0.2005 0.060 Uiso 1 1 calc R U . . .
C6S C 0.7313(16) 0.2569(11) 0.1434(11) 0.205(15) Uani 1 1 d . . . . .
H6SA H 0.7237 0.2385 0.1089 0.308 Uiso 1 1 calc R U . . .
H6SB H 0.7730 0.2383 0.1591 0.308 Uiso 1 1 calc R U . . .
H6SC H 0.7541 0.3132 0.1515 0.308 Uiso 1 1 calc R U . . .
C7 C -0.0819(7) 0.0273(6) 0.2181(4) 0.037(3) Uani 1 1 d . . . . .
H7 H -0.0299 0.0337 0.2386 0.045 Uiso 1 1 calc R U . . .
C8 C -0.2670(6) -0.1378(5) 0.1310(3) 0.030(2) Uani 1 1 d . . . . .
C9 C -0.2869(6) -0.1431(6) 0.0824(4) 0.036(3) Uani 1 1 d . . . . .
H9 H -0.2750 -0.0971 0.0714 0.043 Uiso 1 1 calc R U . . .
C10 C -0.3241(7) -0.2142(6) 0.0488(3) 0.034(3) Uani 1 1 d . . . . .
C11 C -0.3425(7) -0.2817(5) 0.0648(3) 0.034(3) Uani 1 1 d . . . . .
C12 C -0.3280(6) -0.2792(5) 0.1139(3) 0.025(2) Uani 1 1 d . . . . .
C13 C -0.2886(7) -0.2073(6) 0.1472(3) 0.032(2) Uani 1 1 d . . . . .
C14 C -0.3321(7) -0.2111(6) -0.0036(4) 0.038(3) Uani 1 1 d . . . . .
C15 C -0.3786(8) -0.1673(7) -0.0204(4) 0.054(3) Uani 1 1 d . . . . .
H15 H -0.4110 -0.1453 -0.0006 0.065 Uiso 1 1 calc R U . . .
C16 C -0.3754(8) -0.1571(8) -0.0686(4) 0.058(3) Uani 1 1 d . . . . .
H16 H -0.4041 -0.1261 -0.0799 0.070 Uiso 1 1 calc R U . . .
C17 C -0.3313(7) -0.1918(6) -0.0987(4) 0.034(3) Uani 1 1 d . . . . .
C18 C -0.2874(8) -0.2346(6) -0.0815(4) 0.049(3) Uani 1 1 d . . . . .
H18 H -0.2560 -0.2572 -0.1018 0.059 Uiso 1 1 calc R U . . .
C19 C -0.2871(8) -0.2464(6) -0.0343(4) 0.049(3) Uani 1 1 d . . . . .
H19 H -0.2575 -0.2773 -0.0237 0.058 Uiso 1 1 calc R U . . .
C20 C -0.3296(8) -0.1775(7) -0.1479(4) 0.041(3) Uani 1 1 d . . . . .
C21 C -0.3456(12) -0.4067(10) 0.0250(6) 0.097(5) Uani 1 1 d . . . . .
H21A H -0.2841 -0.3851 0.0410 0.146 Uiso 1 1 calc R U . . .
H21B H -0.3476 -0.4247 -0.0091 0.146 Uiso 1 1 calc R U . . .
H21C H -0.3786 -0.4499 0.0381 0.146 Uiso 1 1 calc R U . . .
C22 C -0.3358(9) -0.1899(7) 0.2219(4) 0.051(3) Uani 1 1 d . . . . .
H22A H -0.3183 -0.1878 0.2554 0.077 Uiso 1 1 calc R U . . .
H22B H -0.3940 -0.2300 0.2100 0.077 Uiso 1 1 calc R U . . .
H22C H -0.3383 -0.1402 0.2185 0.077 Uiso 1 1 calc R U . . .
C23 C -0.5705(8) -0.3880(7) 0.0924(4) 0.061(4) Uani 1 1 d . . . . .
H23A H -0.6248 -0.3786 0.0976 0.091 Uiso 1 1 calc R U . . .
H23B H -0.5816 -0.4430 0.0879 0.091 Uiso 1 1 calc R U . . .
H23C H -0.5510 -0.3707 0.0640 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1401(8) -0.3079(7) 0.1769(5) 0.061(4) Uani 1 1 d . . . . .
H24A H -0.0817 -0.2938 0.1673 0.092 Uiso 1 1 calc R U . . .
H24B H -0.1423 -0.3382 0.2010 0.092 Uiso 1 1 calc R U . . .
H24C H -0.1513 -0.2612 0.1901 0.092 Uiso 1 1 calc R U . . .
C25 C -0.3554(7) -0.3514(6) 0.1338(3) 0.032(2) Uani 1 1 d . . . . .
C26 C -0.4425(6) -0.3836(6) 0.1434(3) 0.031(2) Uani 1 1 d . . . . .
C27 C -0.4673(6) -0.4461(5) 0.1651(3) 0.030(2) Uani 1 1 d . . . . .
C28 C -0.4039(8) -0.4803(6) 0.1746(4) 0.042(3) Uani 1 1 d . . . . .
H28 H -0.4215 -0.5247 0.1873 0.050 Uiso 1 1 calc R U . . .
C29 C -0.3169(7) -0.4517(5) 0.1660(4) 0.031(2) Uani 1 1 d . . . . .
C30 C -0.2933(7) -0.3859(6) 0.1458(4) 0.036(3) Uani 1 1 d . . . . .
C32 C -0.6050(7) -0.5593(6) 0.1658(4) 0.038(3) Uani 1 1 d . . . . .
H32 H -0.5822 -0.5916 0.1462 0.046 Uiso 1 1 calc R U . . .
C8S C 0.0470(15) 0.2347(12) 0.1388(7) 0.118(7) Uani 1 1 d . . . . .
H8S H 0.0348 0.2693 0.1629 0.142 Uiso 1 1 calc R U . . .
C33 C -0.6857(7) -0.5925(6) 0.1822(4) 0.039(3) Uani 1 1 d . . . . .
H33 H -0.7177 -0.6461 0.1723 0.046 Uiso 1 1 calc R U . . .
C35 C -0.6729(7) -0.4653(6) 0.2247(4) 0.041(3) Uani 1 1 d . . . . .
H35 H -0.6956 -0.4335 0.2448 0.049 Uiso 1 1 calc R U . . .
C34 C -0.5928(7) -0.4319(6) 0.2064(4) 0.040(3) Uani 1 1 d . . . . .
H34 H -0.5633 -0.3779 0.2134 0.048 Uiso 1 1 calc R U . . .
C37 C -0.7999(7) -0.5844(6) 0.2349(4) 0.032(2) Uani 1 1 d . . . . .
C38 C -0.2507(7) -0.4869(6) 0.1813(4) 0.033(3) Uani 1 1 d . . . . .
C39 C -0.2495(6) -0.5064(6) 0.2257(4) 0.034(3) Uani 1 1 d . . . . .
H39 H -0.2902 -0.4973 0.2453 0.041 Uiso 1 1 calc R U . . .
C40 C -0.1908(7) -0.5384(6) 0.2417(4) 0.039(3) Uani 1 1 d . . . . .
H40 H -0.1904 -0.5501 0.2721 0.047 Uiso 1 1 calc R U . . .
C41 C -0.1307(7) -0.5538(6) 0.2117(4) 0.039(3) Uani 1 1 d . . . . .
C42 C -0.1354(7) -0.5391(6) 0.1661(4) 0.041(3) Uani 1 1 d . . . . .
H42 H -0.0986 -0.5521 0.1451 0.049 Uiso 1 1 calc R U . . .
C43 C -0.1942(7) -0.5053(6) 0.1514(4) 0.042(3) Uani 1 1 d . . . . .
H43 H -0.1959 -0.4945 0.1207 0.050 Uiso 1 1 calc R U . . .
C44 C -0.0657(7) -0.5905(6) 0.2288(4) 0.036(3) Uani 1 1 d . . . . .
C45 C 0.2255(8) 0.0725(6) 0.2692(4) 0.041(3) Uani 1 1 d . . . . .
C46 C 0.1413(7) 0.0353(6) 0.2898(4) 0.037(3) Uani 1 1 d . . . . .
C47 C 0.1084(7) 0.0825(6) 0.3203(4) 0.038(3) Uani 1 1 d . . . . .
H47 H 0.1385 0.1365 0.3283 0.046 Uiso 1 1 calc R U . . .
C48 C 0.0307(8) 0.0496(6) 0.3389(4) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.0092 0.0814 0.3599 0.054 Uiso 1 1 calc R U . . .
C49 C -0.0141(7) -0.0296(6) 0.3265(4) 0.037(3) Uani 1 1 d . . . . .
C50 C 0.0216(8) -0.0785(7) 0.2976(4) 0.047(3) Uani 1 1 d . . . . .
H50 H -0.0064 -0.1328 0.2908 0.057 Uiso 1 1 calc R U . . .
C51 C 0.0977(8) -0.0447(6) 0.2799(4) 0.046(3) Uani 1 1 d . . . . .
H51 H 0.1212 -0.0766 0.2605 0.056 Uiso 1 1 calc R U . . .
C52 C -0.1053(7) -0.0624(6) 0.3414(4) 0.037(3) Uani 1 1 d . . . . .
C53 C -0.1659(8) -0.0264(6) 0.3331(4) 0.041(3) Uani 1 1 d . . . . .
H53 H -0.1470 0.0178 0.3203 0.049 Uiso 1 1 calc R U . . .
C54 C -0.2538(7) -0.0522(6) 0.3428(4) 0.036(3) Uani 1 1 d . . . . .
C55 C -0.2796(7) -0.1180(6) 0.3634(4) 0.037(3) Uani 1 1 d . . . . .
C56 C -0.2192(8) -0.1558(6) 0.3723(4) 0.041(3) Uani 1 1 d . . . . .
C57 C -0.1345(8) -0.1277(6) 0.3619(4) 0.046(3) Uani 1 1 d . . . . .
C58 C 0.0012(10) -0.1242(10) 0.4076(5) 0.087(5) Uani 1 1 d . . . . .
H58A H 0.0411 -0.1528 0.4090 0.131 Uiso 1 1 calc R U . . .
H58B H -0.0187 -0.1158 0.4384 0.131 Uiso 1 1 calc R U . . .
H58C H 0.0323 -0.0746 0.4004 0.131 Uiso 1 1 calc R U . . .
C59 C -0.4372(11) -0.1859(9) 0.3352(6) 0.096(5) Uani 1 1 d . . . . .
H59A H -0.4930 -0.2011 0.3476 0.144 Uiso 1 1 calc R U . . .
H59B H -0.4297 -0.2316 0.3171 0.144 Uiso 1 1 calc R U . . .
H59C H -0.4380 -0.1507 0.3145 0.144 Uiso 1 1 calc R U . . .
C60 C -0.3150(7) -0.0128(6) 0.3290(4) 0.039(3) Uani 1 1 d . . . . .
C61 C -0.3157(7) 0.0062(6) 0.2832(4) 0.037(3) Uani 1 1 d . . . . .
H61 H -0.2769 -0.0045 0.2628 0.045 Uiso 1 1 calc R U . . .
C62 C -0.3740(8) 0.0406(6) 0.2692(4) 0.043(3) Uani 1 1 d . . . . .
H62 H -0.3753 0.0518 0.2386 0.052 Uiso 1 1 calc R U . . .
C63 C -0.4306(7) 0.0593(5) 0.2985(4) 0.036(3) Uani 1 1 d . . . . .
C64 C -0.4282(8) 0.0428(7) 0.3443(4) 0.049(3) Uani 1 1 d . . . . .
H64 H -0.4659 0.0553 0.3648 0.059 Uiso 1 1 calc R U . . .
C65 C -0.3702(8) 0.0080(6) 0.3591(4) 0.047(3) Uani 1 1 d . . . . .
H65 H -0.3682 -0.0017 0.3900 0.056 Uiso 1 1 calc R U . . .
C88 C -0.4976(8) 0.0946(6) 0.2807(5) 0.042(3) Uani 1 1 d . . . . .
C66 C -0.2673(11) -0.3156(8) 0.2810(5) 0.081(5) Uani 1 1 d . . . . .
H66A H -0.2927 -0.3217 0.2479 0.122 Uiso 1 1 calc R U . . .
H66B H -0.2580 -0.3627 0.2848 0.122 Uiso 1 1 calc R U . . .
H66C H -0.2107 -0.2725 0.2892 0.122 Uiso 1 1 calc R U . . .
C67 C -0.216(2) -0.1086(12) 0.4884(8) 0.177(12) Uani 1 1 d . . . . .
H67A H -0.1855 -0.0778 0.5201 0.265 Uiso 1 1 calc R U . . .
H67B H -0.2759 -0.1407 0.4902 0.265 Uiso 1 1 calc R U . . .
H67C H -0.2173 -0.0745 0.4670 0.265 Uiso 1 1 calc R U . . .
C68 C -0.2492(7) -0.2280(6) 0.3919(4) 0.037(3) Uani 1 1 d . . . . .
C69 C -0.3026(7) -0.2994(6) 0.3611(4) 0.040(3) Uani 1 1 d . . . . .
C70 C -0.3283(9) -0.3703(7) 0.3763(4) 0.055(3) Uani 1 1 d . . . . .
C71 C -0.2984(8) -0.3660(6) 0.4243(4) 0.048(3) Uani 1 1 d . . . . .
H71 H -0.3133 -0.4121 0.4353 0.058 Uiso 1 1 calc R U . . .
C72 C -0.2466(8) -0.2951(7) 0.4571(4) 0.051(3) Uani 1 1 d . . . . .
C73 C -0.2223(8) -0.2260(6) 0.4399(4) 0.040(3) Uani 1 1 d . . . . .
C75 C -0.1709(15) -0.3382(14) 0.5185(6) 0.133(9) Uani 1 1 d . . . . .
H75 H -0.1547 -0.3682 0.4936 0.159 Uiso 1 1 calc R U . . .
C76 C -0.1428(12) -0.3357(12) 0.5683(5) 0.104(6) Uani 1 1 d . . . . .
H76 H -0.1016 -0.3591 0.5755 0.125 Uiso 1 1 calc R U . . .
C78 C -0.2345(9) -0.2710(9) 0.5924(5) 0.074(4) Uani 1 1 d . . . . .
H78 H -0.2638 -0.2529 0.6161 0.088 Uiso 1 1 calc R U . . .
C79 C -0.2554(10) -0.2662(9) 0.5456(5) 0.073(4) Uani 1 1 d . . . . .
H79 H -0.2951 -0.2411 0.5390 0.087 Uiso 1 1 calc R U . . .
C80 C -0.1487(8) -0.3058(7) 0.6556(4) 0.046(3) Uani 1 1 d . . . . .
C81 C -0.3870(8) -0.4445(7) 0.3452(4) 0.053(3) Uani 1 1 d . . . . .
C82 C -0.4688(10) -0.4547(7) 0.3196(5) 0.068(4) Uani 1 1 d . . . . .
H82 H -0.4843 -0.4111 0.3180 0.082 Uiso 1 1 calc R U . . .
C83 C -0.5286(9) -0.5285(7) 0.2962(4) 0.061(4) Uani 1 1 d . . . . .
H83 H -0.5838 -0.5332 0.2797 0.074 Uiso 1 1 calc R U . . .
C84 C -0.5099(9) -0.5940(7) 0.2963(4) 0.052(3) Uani 1 1 d . . . . .
C85 C -0.4251(9) -0.5862(7) 0.3172(4) 0.059(3) Uani 1 1 d . . . . .
H85 H -0.4091 -0.6303 0.3146 0.070 Uiso 1 1 calc R U . . .
C86 C -0.3615(8) -0.5117(6) 0.3427(4) 0.056(3) Uani 1 1 d . . . . .
H86 H -0.3048 -0.5070 0.3574 0.067 Uiso 1 1 calc R U . . .
C87 C -0.5743(5) -0.6749(4) 0.2704(2) 0.0050(17) Uiso 1 1 d . . . . .
C9S C 0.027(3) 0.151(2) 0.0547(11) 0.30(2) Uani 1 1 d . . . . .
H9SA H 0.0546 0.1761 0.0303 0.444 Uiso 1 1 calc R U . . .
H9SB H -0.0265 0.1073 0.0397 0.444 Uiso 1 1 calc R U . . .
H9SC H 0.0686 0.1333 0.0714 0.444 Uiso 1 1 calc R U . . .
N1 N 0.0508(11) -0.0285(9) 0.1316(5) 0.112(5) Uani 1 1 d . . . . .
N2 N 0.0002(13) 0.2173(14) 0.0955(8) 0.165(8) Uani 1 1 d . . . . .
C7S C -0.074(3) 0.246(3) 0.0857(16) 0.36(3) Uani 1 1 d . . . . .
H7SA H -0.1089 0.2183 0.0545 0.539 Uiso 1 1 calc R U . . .
H7SB H -0.0490 0.3013 0.0862 0.539 Uiso 1 1 calc R U . . .
H7SC H -0.1117 0.2384 0.1102 0.539 Uiso 1 1 calc R U . . .
N3 N 0.6422(15) 0.2268(12) 0.1601(9) 0.164(9) Uani 1 1 d . . . . .
O1 O 0.0458(5) 0.1878(4) 0.2450(3) 0.0454(19) Uani 1 1 d . . . . .
O3 O -0.0570(5) -0.5938(4) 0.2726(3) 0.0441(19) Uani 1 1 d . . . . .
O4 O -0.0244(5) -0.6162(4) 0.1991(3) 0.047(2) Uani 1 1 d . . . . .
O5 O -0.8309(5) -0.5425(4) 0.2601(3) 0.0468(19) Uani 1 1 d . . . . .
O6 O -0.8342(4) -0.6583(4) 0.2251(2) 0.0393(18) Uani 1 1 d . . . . .
O7 O 0.2517(5) 0.1459(4) 0.2727(2) 0.0387(18) Uani 1 1 d . . . . .
O8 O 0.2642(5) 0.0304(4) 0.2491(3) 0.0480(19) Uani 1 1 d . . . . .
O9 O -0.2892(5) -0.2119(4) -0.1754(3) 0.049(2) Uani 1 1 d . . . . .
O10 O -0.3682(5) -0.1347(4) -0.1615(2) 0.0472(19) Uani 1 1 d . . . . .
O11 O -0.6580(5) -0.6828(4) 0.2651(2) 0.0387(18) Uani 1 1 d . . . . .
O12 O -0.5461(5) -0.7265(4) 0.2670(3) 0.051(2) Uani 1 1 d . . . . .
O13 O -0.5059(5) 0.0965(4) 0.2369(3) 0.049(2) Uani 1 1 d . . . . .
O14 O -0.5402(5) 0.1191(5) 0.3097(3) 0.050(2) Uani 1 1 d . . . . .
O15 O -0.0902(6) -0.3368(5) 0.6622(3) 0.056(2) Uani 1 1 d . . . . .
O16 O -0.1872(5) -0.2800(5) 0.6864(3) 0.053(2) Uani 1 1 d . . . . .
O17 O 0.1306(6) 0.0861(5) 0.1858(3) 0.056(2) Uani 1 1 d . . . . .
O18 O 0.1069(6) 0.2088(5) 0.1508(3) 0.065(2) Uani 1 1 d . . . . .
O19 O 0.6219(10) 0.1010(10) 0.1236(7) 0.155(6) Uani 1 1 d . . . . .
O20 O -0.5004(4) -0.3448(4) 0.1345(2) 0.0385(18) Uani 1 1 d . . . . .
O21 O -0.2069(5) -0.3530(4) 0.1359(2) 0.0443(19) Uani 1 1 d . . . . .
O22 O -0.3824(5) -0.3518(4) 0.0319(3) 0.049(2) Uani 1 1 d . . . . .
O23 O -0.2725(5) -0.2069(4) 0.1951(2) 0.0393(18) Uani 1 1 d . . . . .
O24 O -0.3292(6) -0.2999(4) 0.3131(3) 0.053(2) Uani 1 1 d . . . . .
O25 O -0.1684(6) -0.1569(5) 0.4704(3) 0.056(2) Uani 1 1 d . . . . .
O26 O -0.3637(6) -0.1473(5) 0.3749(3) 0.054(2) Uani 1 1 d . . . . .
O27 O -0.0785(5) -0.1701(4) 0.3690(3) 0.050(2) Uani 1 1 d . . . . .
C36 C -0.7177(7) -0.5464(6) 0.2125(4) 0.035(3) Uani 1 1 d . . . . .
C5 C -0.2141(7) -0.0573(6) 0.1632(3) 0.031(2) Uani 1 1 d . . . . .
C31 C -0.5588(7) -0.4805(6) 0.1779(4) 0.038(3) Uani 1 1 d . . . . .
C2 C -0.1019(9) 0.0922(6) 0.2113(4) 0.051(3) Uani 1 1 d . . . . .
C74 C -0.2213(8) -0.2960(7) 0.5089(4) 0.047(3) Uani 1 1 d . . . . .
C77 C -0.1736(7) -0.3009(6) 0.6047(4) 0.037(3) Uani 1 1 d . . . . .
O2 O -0.0661(6) 0.2294(5) 0.2341(3) 0.061(2) Uani 1 1 d . . . . .
C1 C -0.0372(9) 0.1738(7) 0.2318(4) 0.053(3) Uani 1 1 d . . . . .
Eu1 Eu 0.19333(4) 0.22537(3) 0.23173(2) 0.0330(3) Uani 0.830(15) 1 d . . P . .
Cd1 Cd 0.19333(4) 0.22537(3) 0.23173(2) 0.0330(3) Uani 0.170(15) 1 d . . P . .
Eu2 Eu -0.61785(5) 0.14410(4) 0.24088(3) 0.0434(4) Uani 0.236(13) 1 d . . P . .
Cd2 Cd -0.61785(5) 0.14410(4) 0.24088(3) 0.0434(4) Uani 0.764(13) 1 d . . P . .
Eu3 Eu 0.04404(5) 0.34534(4) 0.26525(3) 0.0455(4) Uani 0.256(13) 1 d . . P . .
Cd3 Cd 0.04404(5) 0.34534(4) 0.26525(3) 0.0455(4) Uani 0.744(13) 1 d . . P . .


_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
C1S O17 1.19(2) . ?
C1S N1 1.44(2) . ?
C1S H1S 0.9300 . ?
C2S N1 1.53(2) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3 C4 1.372(15) . ?
C3 C2 1.407(16) . ?
C3 H3 0.9300 . ?
C3S N1 1.48(2) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4 C5 1.356(14) . ?
C4 H4 0.9300 . ?
C4S N3 1.42(3) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C5S O19 1.25(2) . ?
C5S N3 1.31(3) . ?
C5S H5S 0.9300 . ?
C6 C7 1.353(15) . ?
C6 C5 1.364(14) . ?
C6 H6 0.9300 . ?
C6S N3 1.50(3) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C7 C2 1.389(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(13) . ?
C8 C13 1.394(13) . ?
C8 C5 1.519(14) . ?
C9 C10 1.386(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(13) . ?
C10 C14 1.499(14) . ?
C11 O22 1.368(12) . ?
C11 C12 1.384(13) . ?
C12 C13 1.395(13) . ?
C12 C25 1.497(13) . ?
C13 O23 1.363(11) . ?
C14 C15 1.387(15) . ?
C14 C19 1.389(15) . ?
C15 C16 1.421(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(14) . ?
C17 C20 1.471(14) . ?
C18 C19 1.399(15) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O10 1.249(12) . ?
C20 O9 1.274(12) . ?
C20 Eu2 2.939(10) 2_455 ?
C21 O22 1.333(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O23 1.401(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O20 1.462(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O21 1.421(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.391(14) . ?
C25 C30 1.400(13) . ?
C26 C27 1.372(13) . ?
C26 O20 1.384(11) . ?
C27 C28 1.397(14) . ?
C27 C31 1.492(14) . ?
C28 C29 1.372(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(14) . ?
C29 C38 1.489(13) . ?
C30 O21 1.386(12) . ?
C32 C31 1.362(14) . ?
C32 C33 1.393(15) . ?
C32 H32 0.9300 . ?
C8S O18 1.25(2) . ?
C8S N2 1.31(2) . ?
C8S H8S 0.9300 . ?
C33 C36 1.357(14) . ?
C33 H33 0.9300 . ?
C35 C36 1.394(14) . ?
C35 C34 1.415(15) . ?
C35 H35 0.9300 . ?
C34 C31 1.381(14) . ?
C34 H34 0.9300 . ?
C37 O5 1.219(11) . ?
C37 O6 1.263(12) . ?
C37 C36 1.524(15) . ?
C37 Cd3 2.697(10) 1_445 ?
C37 Eu3 2.697(10) 1_445 ?
C38 C39 1.375(13) . ?
C38 C43 1.376(14) . ?
C39 C40 1.356(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(14) . ?
C41 C44 1.511(14) . ?
C42 C43 1.367(14) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 O4 1.240(12) . ?
C44 O3 1.258(12) . ?
C44 Cd3 2.665(10) 1_545 ?
C44 Eu3 2.665(10) 1_545 ?
C45 O8 1.243(13) . ?
C45 O7 1.269(12) . ?
C45 C46 1.514(16) . ?
C45 Cd2 2.682(12) 1_655 ?
C45 Eu2 2.682(12) 1_655 ?
C46 C51 1.377(15) . ?
C46 C47 1.382(14) . ?
C47 C48 1.386(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.365(15) . ?
C48 H48 0.9300 . ?
C49 C50 1.410(15) . ?
C49 C52 1.510(15) . ?
C50 C51 1.355(16) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.374(14) . ?
C52 C57 1.401(15) . ?
C53 C54 1.394(15) . ?
C53 H53 0.9300 . ?
C54 C55 1.407(14) . ?
C54 C60 1.471(14) . ?
C55 O26 1.364(12) . ?
C55 C56 1.401(14) . ?
C56 C57 1.359(16) . ?
C56 C68 1.494(14) . ?
C57 O27 1.399(12) . ?
C58 O27 1.493(15) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O26 1.438(18) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C65 1.379(15) . ?
C60 C61 1.413(14) . ?
C61 C62 1.364(14) . ?
C61 H61 0.9300 . ?
C62 C63 1.367(15) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(14) . ?
C63 C88 1.526(14) . ?
C64 C65 1.373(14) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C88 O14 1.233(13) . ?
C88 O13 1.247(13) . ?
C88 Eu2 2.645(11) . ?
C66 O24 1.468(16) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 O25 1.41(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C73 1.383(14) . ?
C68 C69 1.393(14) . ?
C69 O24 1.388(12) . ?
C69 C70 1.403(15) . ?
C70 C71 1.385(15) . ?
C70 C81 1.450(16) . ?
C71 C72 1.404(15) . ?
C71 H71 0.9300 . ?
C72 C73 1.404(15) . ?
C72 C74 1.495(15) . ?
C73 O25 1.364(13) . ?
C75 C74 1.341(19) . ?
C75 C76 1.43(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.338(18) . ?
C76 H76 0.9300 . ?
C78 C77 1.322(15) . ?
C78 C79 1.370(17) . ?
C78 H78 0.9300 . ?
C79 C74 1.336(17) . ?
C79 H79 0.9300 . ?
C80 O16 1.232(13) . ?
C80 O15 1.268(13) . ?
C80 C77 1.496(15) . ?
C80 Eu3 3.025(12) 2_556 ?
C81 C82 1.373(17) . ?
C81 C86 1.433(16) . ?
C82 C83 1.383(17) . ?
C82 H82 0.9300 . ?
C83 C84 1.347(16) . ?
C83 H83 0.9300 . ?
C84 C85 1.379(16) . ?
C84 C87 1.512(14) . ?
C85 C86 1.425(16) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 O12 1.181(10) . ?
C87 O11 1.286(10) . ?
C87 Eu2 3.132(8) 1_545 ?
C9S N2 1.72(3) . ?
C9S H9SA 0.9600 . ?
C9S H9SB 0.9600 . ?
C9S H9SC 0.9600 . ?
N2 C7S 1.48(3) . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
O1 C1 1.268(14) . ?
O1 Eu1 2.309(7) . ?
O1 Eu3 2.891(7) . ?
O3 Cd3 2.265(6) 1_545 ?
O3 Eu3 2.265(6) 1_545 ?
O4 Cd3 2.427(7) 1_545 ?
O4 Eu3 2.427(7) 1_545 ?
O5 Cd3 2.393(7) 1_445 ?
O5 Eu3 2.393(7) 1_445 ?
O6 Cd3 2.355(7) 1_445 ?
O6 Eu3 2.355(7) 1_445 ?
O6 Eu1 2.383(7) 1_445 ?
O6 Cd1 2.383(7) 1_445 ?
O7 Cd2 2.351(7) 1_655 ?
O7 Eu2 2.351(7) 1_655 ?
O7 Eu1 2.401(6) . ?
O8 Cd2 2.378(8) 1_655 ?
O8 Eu2 2.378(8) 1_655 ?
O9 Cd1 2.350(8) 2 ?
O9 Eu1 2.350(8) 2 ?
O9 Eu2 2.979(7) 2_455 ?
O10 Cd2 2.218(7) 2_455 ?
O10 Eu2 2.218(7) 2_455 ?
O11 Cd1 2.395(7) 1_445 ?
O11 Eu1 2.395(7) 1_445 ?
O12 Cd2 2.236(7) 1_545 ?
O12 Eu2 2.236(7) 1_545 ?
O13 Eu2 2.248(7) . ?
O14 Eu2 2.422(7) . ?
O15 Cd3 2.181(7) 2_556 ?
O15 Eu3 2.181(7) 2_556 ?
O16 Cd1 2.388(8) 2_556 ?
O16 Eu1 2.388(8) 2_556 ?
O17 Eu1 2.491(8) . ?
O18 Eu1 2.487(8) . ?
C2 C1 1.492(16) . ?
O2 C1 1.260(13) . ?
O2 Eu3 2.237(8) . ?
C1 Eu3 2.942(11) . ?
Eu1 O9 2.350(8) 2 ?
Eu1 O6 2.383(7) 1_665 ?
Eu1 O16 2.388(8) 2_556 ?
Eu1 O11 2.395(7) 1_665 ?
Eu1 Cd2 3.8089(10) 1_655 ?
Eu1 Eu2 3.8089(10) 1_655 ?
Eu1 Eu3 3.8433(10) . ?
Eu2 O10 2.218(7) 2_455 ?
Eu2 O12 2.236(7) 1_565 ?
Eu2 O7 2.351(7) 1_455 ?
Eu2 O8 2.378(8) 1_455 ?
Eu2 C45 2.682(12) 1_455 ?
Eu2 C20 2.939(10) 2_455 ?
Eu2 O9 2.979(7) 2_455 ?
Eu2 C87 3.132(8) 1_565 ?
Eu2 Cd1 3.8089(9) 1_455 ?
Eu3 O15 2.180(7) 2_556 ?
Eu3 O3 2.265(6) 1_565 ?
Eu3 O6 2.355(7) 1_665 ?
Eu3 O5 2.393(7) 1_665 ?
Eu3 O4 2.427(7) 1_565 ?
Eu3 C44 2.665(10) 1_565 ?
Eu3 C37 2.697(10) 1_665 ?
Eu3 C80 3.025(12) 2_556 ?

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
O17 C1S N1 119.7(18) . . ?
O17 C1S H1S 120.1 . . ?
N1 C1S H1S 120.1 . . ?
N1 C2S H2SA 109.5 . . ?
N1 C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1 C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4 C3 C2 118.0(10) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
N1 C3S H3SA 109.5 . . ?
N1 C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1 C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 C3 122.4(10) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
N3 C4S H4SA 109.5 . . ?
N3 C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N3 C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O19 C5S N3 125(2) . . ?
O19 C5S H5S 117.3 . . ?
N3 C5S H5S 117.3 . . ?
C7 C6 C5 122.0(10) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N3 C6S H6SA 109.5 . . ?
N3 C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N3 C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C6 C7 C2 119.6(10) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 C13 118.0(9) . . ?
C9 C8 C5 117.7(8) . . ?
C13 C8 C5 124.0(8) . . ?
C8 C9 C10 122.7(9) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 118.8(9) . . ?
C11 C10 C14 124.0(9) . . ?
C9 C10 C14 116.8(9) . . ?
C10 C11 O22 118.8(8) . . ?
C10 C11 C12 120.5(9) . . ?
O22 C11 C12 120.5(8) . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 C25 122.7(8) . . ?
C13 C12 C25 117.3(8) . . ?
O23 C13 C8 121.5(9) . . ?
O23 C13 C12 118.6(8) . . ?
C8 C13 C12 119.9(8) . . ?
C15 C14 C19 120.2(10) . . ?
C15 C14 C10 119.5(9) . . ?
C19 C14 C10 120.1(9) . . ?
C14 C15 C16 118.3(11) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 121.5(11) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 118.8(10) . . ?
C18 C17 C20 122.7(10) . . ?
C16 C17 C20 118.4(10) . . ?
C17 C18 C19 122.6(11) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C14 C19 C18 118.5(10) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
O10 C20 O9 122.7(10) . . ?
O10 C20 C17 120.4(10) . . ?
O9 C20 C17 116.9(10) . . ?
O10 C20 Eu2 44.0(5) . 2_455 ?
O9 C20 Eu2 79.4(6) . 2_455 ?
C17 C20 Eu2 161.4(8) . 2_455 ?
O22 C21 H21A 109.5 . . ?
O22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O23 C22 H22A 109.5 . . ?
O23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O20 C23 H23A 109.5 . . ?
O20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O21 C24 H24A 109.5 . . ?
O21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.0(9) . . ?
C26 C25 C12 120.7(8) . . ?
C30 C25 C12 121.2(9) . . ?
C27 C26 O20 121.3(9) . . ?
C27 C26 C25 121.8(8) . . ?
O20 C26 C25 116.6(8) . . ?
C26 C27 C28 117.9(9) . . ?
C26 C27 C31 123.7(8) . . ?
C28 C27 C31 118.4(9) . . ?
C29 C28 C27 123.4(9) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C28 C29 C30 116.7(9) . . ?
C28 C29 C38 120.2(8) . . ?
C30 C29 C38 122.9(9) . . ?
O21 C30 C29 120.8(9) . . ?
O21 C30 C25 117.1(8) . . ?
C29 C30 C25 122.1(9) . . ?
C31 C32 C33 121.3(10) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
O18 C8S N2 126(2) . . ?
O18 C8S H8S 117.2 . . ?
N2 C8S H8S 117.2 . . ?
C36 C33 C32 119.9(10) . . ?
C36 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C36 C35 C34 119.4(10) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C31 C34 C35 119.3(10) . . ?
C31 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
O5 C37 O6 123.2(10) . . ?
O5 C37 C36 118.8(9) . . ?
O6 C37 C36 117.9(9) . . ?
O5 C37 Cd3 62.5(5) . 1_445 ?
O6 C37 Cd3 60.8(5) . 1_445 ?
C36 C37 Cd3 173.9(7) . 1_445 ?
O5 C37 Eu3 62.5(5) . 1_445 ?
O6 C37 Eu3 60.8(5) . 1_445 ?
C36 C37 Eu3 173.9(7) . 1_445 ?
Cd3 C37 Eu3 0.0 1_445 1_445 ?
C39 C38 C43 118.3(9) . . ?
C39 C38 C29 119.2(9) . . ?
C43 C38 C29 122.4(9) . . ?
C40 C39 C38 122.0(10) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 119.2(9) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 C44 121.0(10) . . ?
C40 C41 C44 119.8(9) . . ?
C43 C42 C41 120.1(10) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 121.1(10) . . ?
C42 C43 H43 119.4 . . ?
C38 C43 H43 119.4 . . ?
O4 C44 O3 123.4(9) . . ?
O4 C44 C41 118.9(10) . . ?
O3 C44 C41 117.7(10) . . ?
O4 C44 Cd3 65.4(5) . 1_545 ?
O3 C44 Cd3 58.0(5) . 1_545 ?
C41 C44 Cd3 175.6(8) . 1_545 ?
O4 C44 Eu3 65.4(5) . 1_545 ?
O3 C44 Eu3 58.0(5) . 1_545 ?
C41 C44 Eu3 175.6(8) . 1_545 ?
Cd3 C44 Eu3 0.0 1_545 1_545 ?
O8 C45 O7 123.3(11) . . ?
O8 C45 C46 119.4(9) . . ?
O7 C45 C46 117.2(10) . . ?
O8 C45 Cd2 62.5(6) . 1_655 ?
O7 C45 Cd2 61.2(6) . 1_655 ?
C46 C45 Cd2 174.9(7) . 1_655 ?
O8 C45 Eu2 62.5(6) . 1_655 ?
O7 C45 Eu2 61.2(6) . 1_655 ?
C46 C45 Eu2 174.9(7) . 1_655 ?
Cd2 C45 Eu2 0.0 1_655 1_655 ?
C51 C46 C47 118.8(10) . . ?
C51 C46 C45 121.7(10) . . ?
C47 C46 C45 119.5(9) . . ?
C46 C47 C48 120.3(10) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.8(11) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.3(10) . . ?
C48 C49 C52 118.4(10) . . ?
C50 C49 C52 121.1(9) . . ?
C51 C50 C49 118.4(11) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C50 C51 C46 122.2(11) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
C53 C52 C57 116.9(10) . . ?
C53 C52 C49 117.5(9) . . ?
C57 C52 C49 125.5(9) . . ?
C52 C53 C54 124.0(10) . . ?
C52 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C55 116.7(9) . . ?
C53 C54 C60 119.3(9) . . ?
C55 C54 C60 123.9(10) . . ?
O26 C55 C56 118.2(9) . . ?
O26 C55 C54 121.3(9) . . ?
C56 C55 C54 120.5(10) . . ?
C57 C56 C55 119.9(10) . . ?
C57 C56 C68 120.3(10) . . ?
C55 C56 C68 119.8(10) . . ?
C56 C57 O27 117.5(10) . . ?
C56 C57 C52 122.0(10) . . ?
O27 C57 C52 120.4(11) . . ?
O27 C58 H58A 109.5 . . ?
O27 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O27 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O26 C59 H59A 109.5 . . ?
O26 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O26 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 118.3(9) . . ?
C65 C60 C54 123.3(9) . . ?
C61 C60 C54 118.4(9) . . ?
C62 C61 C60 119.1(10) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 122.5(10) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C64 118.6(9) . . ?
C62 C63 C88 120.8(9) . . ?
C64 C63 C88 120.5(10) . . ?
C65 C64 C63 119.9(10) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 121.4(10) . . ?
C64 C65 H65 119.3 . . ?
C60 C65 H65 119.3 . . ?
O14 C88 O13 123.9(10) . . ?
O14 C88 C63 119.1(10) . . ?
O13 C88 C63 117.0(10) . . ?
O14 C88 Eu2 66.0(6) . . ?
O13 C88 Eu2 58.0(5) . . ?
C63 C88 Eu2 173.7(8) . . ?
O24 C66 H66A 109.5 . . ?
O24 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O24 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O25 C67 H67A 109.5 . . ?
O25 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O25 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 119.0(9) . . ?
C73 C68 C56 121.3(9) . . ?
C69 C68 C56 119.6(9) . . ?
O24 C69 C68 118.0(9) . . ?
O24 C69 C70 119.3(9) . . ?
C68 C69 C70 122.7(9) . . ?
C71 C70 C69 116.5(11) . . ?
C71 C70 C81 120.1(10) . . ?
C69 C70 C81 123.3(9) . . ?
C70 C71 C72 122.9(10) . . ?
C70 C71 H71 118.5 . . ?
C72 C71 H71 118.5 . . ?
C73 C72 C71 118.2(9) . . ?
C73 C72 C74 122.8(10) . . ?
C71 C72 C74 119.0(10) . . ?
O25 C73 C68 119.9(9) . . ?
O25 C73 C72 119.4(9) . . ?
C68 C73 C72 120.7(10) . . ?
C74 C75 C76 118.1(15) . . ?
C74 C75 H75 121.0 . . ?
C76 C75 H75 121.0 . . ?
C77 C76 C75 122.4(14) . . ?
C77 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C77 C78 C79 121.4(12) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?
C74 C79 C78 123.0(12) . . ?
C74 C79 H79 118.5 . . ?
C78 C79 H79 118.5 . . ?
O16 C80 O15 127.3(10) . . ?
O16 C80 C77 116.8(11) . . ?
O15 C80 C77 115.9(10) . . ?
O16 C80 Eu3 88.8(7) . 2_556 ?
O15 C80 Eu3 38.5(5) . 2_556 ?
C77 C80 Eu3 154.4(8) . 2_556 ?
C82 C81 C86 117.8(11) . . ?
C82 C81 C70 123.1(11) . . ?
C86 C81 C70 119.0(10) . . ?
C81 C82 C83 121.2(11) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C84 C83 C82 122.6(12) . . ?
C84 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C83 C84 C85 118.5(12) . . ?
C83 C84 C87 123.0(10) . . ?
C85 C84 C87 118.3(10) . . ?
C84 C85 C86 121.1(11) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C85 C86 C81 118.3(11) . . ?
C85 C86 H86 120.8 . . ?
C81 C86 H86 120.8 . . ?
O12 C87 O11 125.9(8) . . ?
O12 C87 C84 117.1(8) . . ?
O11 C87 C84 114.9(8) . . ?
O12 C87 Eu2 33.0(4) . 1_545 ?
O11 C87 Eu2 93.2(5) . 1_545 ?
C84 C87 Eu2 149.5(6) . 1_545 ?
N2 C9S H9SA 109.5 . . ?
N2 C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
N2 C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C1S N1 C3S 125.9(16) . . ?
C1S N1 C2S 118.9(17) . . ?
C3S N1 C2S 114.8(17) . . ?
C8S N2 C7S 122(3) . . ?
C8S N2 C9S 112.7(19) . . ?
C7S N2 C9S 125(2) . . ?
N2 C7S H7SA 109.5 . . ?
N2 C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
N2 C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C5S N3 C4S 117(2) . . ?
C5S N3 C6S 118(2) . . ?
C4S N3 C6S 125.4(19) . . ?
C1 O1 Eu1 151.9(7) . . ?
C1 O1 Eu3 79.7(6) . . ?
Eu1 O1 Eu3 94.7(2) . . ?
C44 O3 Cd3 93.9(6) . 1_545 ?
C44 O3 Eu3 93.9(6) . 1_545 ?
Cd3 O3 Eu3 0.0 1_545 1_545 ?
C44 O4 Cd3 86.9(6) . 1_545 ?
C44 O4 Eu3 86.9(6) . 1_545 ?
Cd3 O4 Eu3 0.0 1_545 1_545 ?
C37 O5 Cd3 90.6(6) . 1_445 ?
C37 O5 Eu3 90.6(6) . 1_445 ?
Cd3 O5 Eu3 0.0 1_445 1_445 ?
C37 O6 Cd3 91.3(6) . 1_445 ?
C37 O6 Eu3 91.3(6) . 1_445 ?
Cd3 O6 Eu3 0.0 1_445 1_445 ?
C37 O6 Eu1 144.2(6) . 1_445 ?
Cd3 O6 Eu1 108.4(3) 1_445 1_445 ?
Eu3 O6 Eu1 108.4(3) 1_445 1_445 ?
C37 O6 Cd1 144.2(6) . 1_445 ?
Cd3 O6 Cd1 108.4(3) 1_445 1_445 ?
Eu3 O6 Cd1 108.4(3) 1_445 1_445 ?
Eu1 O6 Cd1 0.00(4) 1_445 1_445 ?
C45 O7 Cd2 90.5(7) . 1_655 ?
C45 O7 Eu2 90.5(7) . 1_655 ?
Cd2 O7 Eu2 0.0 1_655 1_655 ?
C45 O7 Eu1 132.2(6) . . ?
Cd2 O7 Eu1 106.5(3) 1_655 . ?
Eu2 O7 Eu1 106.5(3) 1_655 . ?
C45 O8 Cd2 89.9(6) . 1_655 ?
C45 O8 Eu2 89.9(6) . 1_655 ?
Cd2 O8 Eu2 0.0 1_655 1_655 ?
C20 O9 Cd1 157.3(7) . 2 ?
C20 O9 Eu1 157.3(7) . 2 ?
Cd1 O9 Eu1 0.0 2 2 ?
C20 O9 Eu2 75.8(6) . 2_455 ?
Cd1 O9 Eu2 90.4(2) 2 2_455 ?
Eu1 O9 Eu2 90.4(2) 2 2_455 ?
C20 O10 Cd2 112.9(7) . 2_455 ?
C20 O10 Eu2 112.9(7) . 2_455 ?
Cd2 O10 Eu2 0.0 2_455 2_455 ?
C87 O11 Cd1 143.2(5) . 1_445 ?
C87 O11 Eu1 143.2(5) . 1_445 ?
Cd1 O11 Eu1 0.0 1_445 1_445 ?
C87 O12 Cd2 130.2(6) . 1_545 ?
C87 O12 Eu2 130.2(6) . 1_545 ?
Cd2 O12 Eu2 0.0 1_545 1_545 ?
C88 O13 Eu2 93.9(7) . . ?
C88 O14 Eu2 86.2(6) . . ?
C80 O15 Cd3 120.3(7) . 2_556 ?
C80 O15 Eu3 120.3(7) . 2_556 ?
Cd3 O15 Eu3 0.0 2_556 2_556 ?
C80 O16 Cd1 151.3(7) . 2_556 ?
C80 O16 Eu1 151.3(7) . 2_556 ?
Cd1 O16 Eu1 0.0 2_556 2_556 ?
C1S O17 Eu1 131.5(11) . . ?
C8S O18 Eu1 130.4(10) . . ?
C26 O20 C23 112.6(8) . . ?
C30 O21 C24 115.5(8) . . ?
C21 O22 C11 123.2(10) . . ?
C13 O23 C22 114.1(8) . . ?
C69 O24 C66 113.2(9) . . ?
C73 O25 C67 113.7(13) . . ?
C55 O26 C59 117.0(10) . . ?
C57 O27 C58 112.1(9) . . ?
C33 C36 C35 120.1(10) . . ?
C33 C36 C37 119.3(9) . . ?
C35 C36 C37 120.5(10) . . ?
C4 C5 C6 118.4(10) . . ?
C4 C5 C8 120.8(9) . . ?
C6 C5 C8 120.5(9) . . ?
C32 C31 C34 119.8(10) . . ?
C32 C31 C27 121.1(10) . . ?
C34 C31 C27 118.8(9) . . ?
C7 C2 C3 119.1(10) . . ?
C7 C2 C1 121.8(11) . . ?
C3 C2 C1 119.1(10) . . ?
C79 C74 C75 117.2(12) . . ?
C79 C74 C72 123.9(11) . . ?
C75 C74 C72 118.2(12) . . ?
C78 C77 C76 116.5(11) . . ?
C78 C77 C80 122.5(11) . . ?
C76 C77 C80 120.4(10) . . ?
C1 O2 Eu3 111.5(7) . . ?
O2 C1 O1 120.2(10) . . ?
O2 C1 C2 118.5(12) . . ?
O1 C1 C2 121.3(11) . . ?
O2 C1 Eu3 45.0(5) . . ?
O1 C1 Eu3 75.2(6) . . ?
C2 C1 Eu3 163.5(9) . . ?
O1 Eu1 O9 145.1(3) . 2 ?
O1 Eu1 O6 81.0(2) . 1_665 ?
O9 Eu1 O6 105.3(2) 2 1_665 ?
O1 Eu1 O16 69.8(3) . 2_556 ?
O9 Eu1 O16 144.9(3) 2 2_556 ?
O6 Eu1 O16 77.6(2) 1_665 2_556 ?
O1 Eu1 O11 142.7(2) . 1_665 ?
O9 Eu1 O11 71.7(2) 2 1_665 ?
O6 Eu1 O11 82.3(2) 1_665 1_665 ?
O16 Eu1 O11 74.1(3) 2_556 1_665 ?
O1 Eu1 O7 102.6(2) . . ?
O9 Eu1 O7 86.3(2) 2 . ?
O6 Eu1 O7 154.6(2) 1_665 . ?
O16 Eu1 O7 80.2(2) 2_556 . ?
O11 Eu1 O7 80.0(2) 1_665 . ?
O1 Eu1 O18 76.7(3) . . ?
O9 Eu1 O18 74.0(3) 2 . ?
O6 Eu1 O18 69.1(3) 1_665 . ?
O16 Eu1 O18 135.7(3) 2_556 . ?
O11 Eu1 O18 126.8(3) 1_665 . ?
O7 Eu1 O18 136.3(3) . . ?
O1 Eu1 O17 78.3(3) . . ?
O9 Eu1 O17 73.4(3) 2 . ?
O6 Eu1 O17 135.2(2) 1_665 . ?
O16 Eu1 O17 129.4(3) 2_556 . ?
O11 Eu1 O17 134.5(2) 1_665 . ?
O7 Eu1 O17 69.5(2) . . ?
O18 Eu1 O17 67.7(3) . . ?
O1 Eu1 Cd2 136.21(18) . 1_655 ?
O9 Eu1 Cd2 51.46(17) 2 1_655 ?
O6 Eu1 Cd2 141.96(16) 1_665 1_655 ?
O16 Eu1 Cd2 104.86(18) 2_556 1_655 ?
O11 Eu1 Cd2 62.81(15) 1_665 1_655 ?
O7 Eu1 Cd2 36.28(17) . 1_655 ?
O18 Eu1 Cd2 119.4(2) . 1_655 ?
O17 Eu1 Cd2 72.82(19) . 1_655 ?
O1 Eu1 Eu2 136.21(18) . 1_655 ?
O9 Eu1 Eu2 51.46(17) 2 1_655 ?
O6 Eu1 Eu2 141.96(16) 1_665 1_655 ?
O16 Eu1 Eu2 104.86(18) 2_556 1_655 ?
O11 Eu1 Eu2 62.81(15) 1_665 1_655 ?
O7 Eu1 Eu2 36.28(17) . 1_655 ?
O18 Eu1 Eu2 119.4(2) . 1_655 ?
O17 Eu1 Eu2 72.82(19) . 1_655 ?
Cd2 Eu1 Eu2 0.0 1_655 1_655 ?
O1 Eu1 Eu3 48.56(18) . . ?
O9 Eu1 Eu3 139.43(17) 2 . ?
O6 Eu1 Eu3 35.56(17) 1_665 . ?
O16 Eu1 Eu3 57.13(18) 2_556 . ?
O11 Eu1 Eu3 102.81(15) 1_665 . ?
O7 Eu1 Eu3 133.39(17) . . ?
O18 Eu1 Eu3 79.0(2) . . ?
O17 Eu1 Eu3 122.7(2) . . ?
Cd2 Eu1 Eu3 160.81(2) 1_655 . ?
Eu2 Eu1 Eu3 160.81(2) 1_655 . ?
O10 Eu2 O12 99.7(3) 2_455 1_565 ?
O10 Eu2 O13 89.6(3) 2_455 . ?
O12 Eu2 O13 103.9(3) 1_565 . ?
O10 Eu2 O7 113.3(3) 2_455 1_455 ?
O12 Eu2 O7 93.5(3) 1_565 1_455 ?
O13 Eu2 O7 148.6(2) . 1_455 ?
O10 Eu2 O8 103.7(3) 2_455 1_455 ?
O12 Eu2 O8 146.9(3) 1_565 1_455 ?
O13 Eu2 O8 99.4(3) . 1_455 ?
O7 Eu2 O8 55.7(2) 1_455 1_455 ?
O10 Eu2 O14 145.2(3) 2_455 . ?
O12 Eu2 O14 91.6(3) 1_565 . ?
O13 Eu2 O14 55.8(3) . . ?
O7 Eu2 O14 98.5(2) 1_455 . ?
O8 Eu2 O14 82.3(3) 1_455 . ?
O10 Eu2 C88 117.5(3) 2_455 . ?
O12 Eu2 C88 99.6(3) 1_565 . ?
O13 Eu2 C88 28.1(3) . . ?
O7 Eu2 C88 124.0(3) 1_455 . ?
O8 Eu2 C88 90.0(3) 1_455 . ?
O14 Eu2 C88 27.7(3) . . ?
O10 Eu2 C45 112.6(3) 2_455 1_455 ?
O12 Eu2 C45 120.4(3) 1_565 1_455 ?
O13 Eu2 C45 124.1(3) . 1_455 ?
O7 Eu2 C45 28.2(3) 1_455 1_455 ?
O8 Eu2 C45 27.6(3) 1_455 1_455 ?
O14 Eu2 C45 88.7(3) . 1_455 ?
C88 Eu2 C45 106.9(3) . 1_455 ?
O10 Eu2 C20 23.0(3) 2_455 2_455 ?
O12 Eu2 C20 86.4(3) 1_565 2_455 ?
O13 Eu2 C20 111.1(3) . 2_455 ?
O7 Eu2 C20 95.7(3) 1_455 2_455 ?
O8 Eu2 C20 106.9(3) 1_455 2_455 ?
O14 Eu2 C20 165.7(3) . 2_455 ?
C88 Eu2 C20 139.0(4) . 2_455 ?
C45 Eu2 C20 104.5(3) 1_455 2_455 ?
O10 Eu2 O9 47.7(2) 2_455 2_455 ?
O12 Eu2 O9 76.1(2) 1_565 2_455 ?
O13 Eu2 O9 135.2(2) . 2_455 ?
O7 Eu2 O9 74.0(2) 1_455 2_455 ?
O8 Eu2 O9 103.2(2) 1_455 2_455 ?
O14 Eu2 O9 164.9(2) . 2_455 ?
C88 Eu2 O9 161.9(3) . 2_455 ?
C45 Eu2 O9 90.1(3) 1_455 2_455 ?
C20 Eu2 O9 24.8(2) 2_455 2_455 ?
O10 Eu2 C87 96.4(2) 2_455 1_565 ?
O12 Eu2 C87 16.7(2) 1_565 1_565 ?
O13 Eu2 C87 120.4(2) . 1_565 ?
O7 Eu2 C87 79.7(2) 1_455 1_565 ?
O8 Eu2 C87 135.3(2) 1_455 1_565 ?
O14 Eu2 C87 103.0(2) . 1_565 ?
C88 Eu2 C87 115.3(3) . 1_565 ?
C45 Eu2 C87 107.7(3) 1_455 1_565 ?
C20 Eu2 C87 78.4(3) 2_455 1_565 ?
O9 Eu2 C87 63.2(2) 2_455 1_565 ?
O10 Eu2 Cd1 83.7(2) 2_455 1_455 ?
O12 Eu2 Cd1 76.54(19) 1_565 1_455 ?
O13 Eu2 Cd1 173.16(19) . 1_455 ?
O7 Eu2 Cd1 37.18(15) 1_455 1_455 ?
O8 Eu2 Cd1 83.07(18) 1_455 1_455 ?
O14 Eu2 Cd1 131.1(2) . 1_455 ?
C88 Eu2 Cd1 158.8(3) . 1_455 ?
C45 Eu2 Cd1 60.0(2) 1_455 1_455 ?
C20 Eu2 Cd1 62.1(2) 2_455 1_455 ?
O9 Eu2 Cd1 38.10(16) 2_455 1_455 ?
C87 Eu2 Cd1 59.81(14) 1_565 1_455 ?
O15 Eu3 O2 103.9(3) 2_556 . ?
O15 Eu3 O3 106.9(3) 2_556 1_565 ?
O2 Eu3 O3 91.3(3) . 1_565 ?
O15 Eu3 O6 102.2(3) 2_556 1_665 ?
O2 Eu3 O6 105.2(3) . 1_665 ?
O3 Eu3 O6 141.8(3) 1_565 1_665 ?
O15 Eu3 O5 97.9(3) 2_556 1_665 ?
O2 Eu3 O5 153.5(3) . 1_665 ?
O3 Eu3 O5 96.7(3) 1_565 1_665 ?
O6 Eu3 O5 54.7(2) 1_665 1_665 ?
O15 Eu3 O4 162.0(3) 2_556 1_565 ?
O2 Eu3 O4 82.9(3) . 1_565 ?
O3 Eu3 O4 55.8(3) 1_565 1_565 ?
O6 Eu3 O4 91.8(2) 1_665 1_565 ?
O5 Eu3 O4 80.8(3) 1_665 1_565 ?
O15 Eu3 C44 134.8(3) 2_556 1_565 ?
O2 Eu3 C44 86.7(3) . 1_565 ?
O3 Eu3 C44 28.1(3) 1_565 1_565 ?
O6 Eu3 C44 117.4(3) 1_665 1_565 ?
O5 Eu3 C44 88.6(3) 1_665 1_565 ?
O4 Eu3 C44 27.7(3) 1_565 1_565 ?
O15 Eu3 C37 102.4(3) 2_556 1_665 ?
O2 Eu3 C37 130.6(3) . 1_665 ?
O3 Eu3 C37 119.5(3) 1_565 1_665 ?
O6 Eu3 C37 27.9(3) 1_665 1_665 ?
O5 Eu3 C37 26.9(3) 1_665 1_665 ?
O4 Eu3 C37 84.7(3) 1_565 1_665 ?
C44 Eu3 C37 103.0(3) 1_565 1_665 ?
O15 Eu3 O1 79.5(3) 2_556 . ?
O2 Eu3 O1 48.6(2) . . ?
O3 Eu3 O1 138.9(2) 1_565 . ?
O6 Eu3 O1 70.2(2) 1_665 . ?
O5 Eu3 O1 123.1(2) 1_665 . ?
O4 Eu3 O1 116.3(2) 1_565 . ?
C44 Eu3 O1 132.5(3) 1_565 . ?
C37 Eu3 O1 97.5(3) 1_665 . ?
O15 Eu3 C1 91.9(3) 2_556 . ?
O2 Eu3 C1 23.5(3) . . ?
O3 Eu3 C1 114.3(3) 1_565 . ?
O6 Eu3 C1 88.5(3) 1_665 . ?
O5 Eu3 C1 143.1(3) 1_665 . ?
O4 Eu3 C1 99.8(3) 1_565 . ?
C44 Eu3 C1 109.2(3) 1_565 . ?
C37 Eu3 C1 116.2(4) 1_665 . ?
O1 Eu3 C1 25.1(3) . . ?
O15 Eu3 C80 21.2(3) 2_556 2_556 ?
O2 Eu3 C80 101.2(3) . 2_556 ?
O3 Eu3 C80 128.1(3) 1_565 2_556 ?
O6 Eu3 C80 82.7(3) 1_665 2_556 ?
O5 Eu3 C80 93.6(3) 1_665 2_556 ?
O4 Eu3 C80 173.8(3) 1_565 2_556 ?
C44 Eu3 C80 156.0(3) 1_565 2_556 ?
C37 Eu3 C80 89.1(3) 1_665 2_556 ?
O1 Eu3 C80 64.5(3) . 2_556 ?
C1 Eu3 C80 82.9(3) . 2_556 ?

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
C2 C3 C4 C5 3.8(18) . . . . ?
C5 C6 C7 C2 2.3(18) . . . . ?
C13 C8 C9 C10 -2.5(15) . . . . ?
C5 C8 C9 C10 171.2(9) . . . . ?
C8 C9 C10 C11 0.6(16) . . . . ?
C8 C9 C10 C14 -172.9(9) . . . . ?
C9 C10 C11 O22 177.5(9) . . . . ?
C14 C10 C11 O22 -9.5(16) . . . . ?
C9 C10 C11 C12 2.9(16) . . . . ?
C14 C10 C11 C12 175.9(10) . . . . ?
C10 C11 C12 C13 -4.4(15) . . . . ?
O22 C11 C12 C13 -178.9(9) . . . . ?
C10 C11 C12 C25 173.7(10) . . . . ?
O22 C11 C12 C25 -0.8(15) . . . . ?
C9 C8 C13 O23 -178.8(9) . . . . ?
C5 C8 C13 O23 8.0(15) . . . . ?
C9 C8 C13 C12 1.0(15) . . . . ?
C5 C8 C13 C12 -172.3(9) . . . . ?
C11 C12 C13 O23 -177.9(9) . . . . ?
C25 C12 C13 O23 3.9(13) . . . . ?
C11 C12 C13 C8 2.4(15) . . . . ?
C25 C12 C13 C8 -175.8(9) . . . . ?
C11 C10 C14 C15 130.9(12) . . . . ?
C9 C10 C14 C15 -56.0(14) . . . . ?
C11 C10 C14 C19 -54.3(15) . . . . ?
C9 C10 C14 C19 118.8(11) . . . . ?
C19 C14 C15 C16 -2.7(17) . . . . ?
C10 C14 C15 C16 172.1(10) . . . . ?
C14 C15 C16 C17 2.8(18) . . . . ?
C15 C16 C17 C18 -2.2(17) . . . . ?
C15 C16 C17 C20 -179.0(11) . . . . ?
C16 C17 C18 C19 1.6(17) . . . . ?
C20 C17 C18 C19 178.3(11) . . . . ?
C15 C14 C19 C18 2.2(17) . . . . ?
C10 C14 C19 C18 -172.6(10) . . . . ?
C17 C18 C19 C14 -1.6(18) . . . . ?
C18 C17 C20 O10 -177.0(10) . . . . ?
C16 C17 C20 O10 -0.2(15) . . . . ?
C18 C17 C20 O9 4.5(16) . . . . ?
C16 C17 C20 O9 -178.7(10) . . . . ?
C18 C17 C20 Eu2 153.7(19) . . . 2_455 ?
C16 C17 C20 Eu2 -30(3) . . . 2_455 ?
C11 C12 C25 C26 -85.3(13) . . . . ?
C13 C12 C25 C26 92.8(11) . . . . ?
C11 C12 C25 C30 98.2(12) . . . . ?
C13 C12 C25 C30 -83.6(12) . . . . ?
C30 C25 C26 C27 1.7(15) . . . . ?
C12 C25 C26 C27 -174.9(9) . . . . ?
C30 C25 C26 O20 175.4(8) . . . . ?
C12 C25 C26 O20 -1.2(13) . . . . ?
O20 C26 C27 C28 -177.6(9) . . . . ?
C25 C26 C27 C28 -4.2(15) . . . . ?
O20 C26 C27 C31 4.1(15) . . . . ?
C25 C26 C27 C31 177.5(9) . . . . ?
C26 C27 C28 C29 4.1(15) . . . . ?
C31 C27 C28 C29 -177.5(10) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
C27 C28 C29 C38 174.3(9) . . . . ?
C28 C29 C30 O21 179.9(9) . . . . ?
C38 C29 C30 O21 4.4(15) . . . . ?
C28 C29 C30 C25 -1.3(15) . . . . ?
C38 C29 C30 C25 -176.8(9) . . . . ?
C26 C25 C30 O21 180.0(9) . . . . ?
C12 C25 C30 O21 -3.5(14) . . . . ?
C26 C25 C30 C29 1.2(15) . . . . ?
C12 C25 C30 C29 177.7(9) . . . . ?
C31 C32 C33 C36 -2.9(15) . . . . ?
C36 C35 C34 C31 -2.0(14) . . . . ?
C28 C29 C38 C39 -41.6(14) . . . . ?
C30 C29 C38 C39 133.8(11) . . . . ?
C28 C29 C38 C43 134.3(11) . . . . ?
C30 C29 C38 C43 -50.3(15) . . . . ?
C43 C38 C39 C40 4.1(16) . . . . ?
C29 C38 C39 C40 -179.9(10) . . . . ?
C38 C39 C40 C41 -1.4(16) . . . . ?
C39 C40 C41 C42 -2.8(16) . . . . ?
C39 C40 C41 C44 -179.2(10) . . . . ?
C40 C41 C42 C43 4.1(16) . . . . ?
C44 C41 C42 C43 -179.4(10) . . . . ?
C41 C42 C43 C38 -1.4(16) . . . . ?
C39 C38 C43 C42 -2.7(16) . . . . ?
C29 C38 C43 C42 -178.6(10) . . . . ?
C42 C41 C44 O4 -8.9(15) . . . . ?
C40 C41 C44 O4 167.5(10) . . . . ?
C42 C41 C44 O3 171.7(10) . . . . ?
C40 C41 C44 O3 -11.9(15) . . . . ?
O8 C45 C46 C51 -11.1(14) . . . . ?
O7 C45 C46 C51 167.4(9) . . . . ?
O8 C45 C46 C47 167.2(9) . . . . ?
O7 C45 C46 C47 -14.3(13) . . . . ?
C51 C46 C47 C48 -2.5(14) . . . . ?
C45 C46 C47 C48 179.1(9) . . . . ?
C46 C47 C48 C49 -1.0(14) . . . . ?
C47 C48 C49 C50 4.5(15) . . . . ?
C47 C48 C49 C52 -171.2(9) . . . . ?
C48 C49 C50 C51 -4.4(15) . . . . ?
C52 C49 C50 C51 171.2(9) . . . . ?
C49 C50 C51 C46 0.7(16) . . . . ?
C47 C46 C51 C50 2.7(15) . . . . ?
C45 C46 C51 C50 -179.0(9) . . . . ?
C48 C49 C52 C53 46.6(14) . . . . ?
C50 C49 C52 C53 -129.0(10) . . . . ?
C48 C49 C52 C57 -135.0(11) . . . . ?
C50 C49 C52 C57 49.4(15) . . . . ?
C57 C52 C53 C54 -1.6(16) . . . . ?
C49 C52 C53 C54 176.9(10) . . . . ?
C52 C53 C54 C55 1.6(16) . . . . ?
C52 C53 C54 C60 -175.3(10) . . . . ?
C53 C54 C55 O26 179.1(9) . . . . ?
C60 C54 C55 O26 -4.1(16) . . . . ?
C53 C54 C55 C56 -1.5(15) . . . . ?
C60 C54 C55 C56 175.2(10) . . . . ?
O26 C55 C56 C57 -179.2(10) . . . . ?
C54 C55 C56 C57 1.4(16) . . . . ?
O26 C55 C56 C68 2.4(15) . . . . ?
C54 C55 C56 C68 -177.0(9) . . . . ?
C55 C56 C57 O27 -176.7(9) . . . . ?
C68 C56 C57 O27 1.7(15) . . . . ?
C55 C56 C57 C52 -1.4(16) . . . . ?
C68 C56 C57 C52 177.0(10) . . . . ?
C53 C52 C57 C56 1.5(16) . . . . ?
C49 C52 C57 C56 -176.9(10) . . . . ?
C53 C52 C57 O27 176.6(9) . . . . ?
C49 C52 C57 O27 -1.8(16) . . . . ?
C53 C54 C60 C65 -135.4(12) . . . . ?
C55 C54 C60 C65 48.0(16) . . . . ?
C53 C54 C60 C61 43.1(14) . . . . ?
C55 C54 C60 C61 -133.5(11) . . . . ?
C65 C60 C61 C62 -3.4(16) . . . . ?
C54 C60 C61 C62 178.0(10) . . . . ?
C60 C61 C62 C63 1.7(16) . . . . ?
C61 C62 C63 C64 0.2(16) . . . . ?
C61 C62 C63 C88 -177.4(10) . . . . ?
C62 C63 C64 C65 -0.4(17) . . . . ?
C88 C63 C64 C65 177.3(10) . . . . ?
C63 C64 C65 C60 -1.4(18) . . . . ?
C61 C60 C65 C64 3.3(17) . . . . ?
C54 C60 C65 C64 -178.2(11) . . . . ?
C62 C63 C88 O14 -171.7(10) . . . . ?
C64 C63 C88 O14 10.6(16) . . . . ?
C62 C63 C88 O13 8.6(15) . . . . ?
C64 C63 C88 O13 -169.1(10) . . . . ?
C57 C56 C68 C73 76.8(14) . . . . ?
C55 C56 C68 C73 -104.7(12) . . . . ?
C57 C56 C68 C69 -100.9(13) . . . . ?
C55 C56 C68 C69 77.5(14) . . . . ?
C73 C68 C69 O24 179.6(10) . . . . ?
C56 C68 C69 O24 -2.6(16) . . . . ?
C73 C68 C69 C70 -2.0(17) . . . . ?
C56 C68 C69 C70 175.8(11) . . . . ?
O24 C69 C70 C71 179.0(11) . . . . ?
C68 C69 C70 C71 0.7(18) . . . . ?
O24 C69 C70 C81 -4.4(19) . . . . ?
C68 C69 C70 C81 177.2(12) . . . . ?
C69 C70 C71 C72 1.2(19) . . . . ?
C81 C70 C71 C72 -175.4(12) . . . . ?
C70 C71 C72 C73 -1.7(19) . . . . ?
C70 C71 C72 C74 177.1(12) . . . . ?
C69 C68 C73 O25 178.7(10) . . . . ?
C56 C68 C73 O25 0.9(17) . . . . ?
C69 C68 C73 C72 1.5(17) . . . . ?
C56 C68 C73 C72 -176.3(11) . . . . ?
C71 C72 C73 O25 -176.9(11) . . . . ?
C74 C72 C73 O25 4.3(18) . . . . ?
C71 C72 C73 C68 0.3(18) . . . . ?
C74 C72 C73 C68 -178.5(11) . . . . ?
C74 C75 C76 C77 8(3) . . . . ?
C77 C78 C79 C74 5(3) . . . . ?
C71 C70 C81 C82 125.3(14) . . . . ?
C69 C70 C81 C82 -51(2) . . . . ?
C71 C70 C81 C86 -51.4(18) . . . . ?
C69 C70 C81 C86 132.2(13) . . . . ?
C86 C81 C82 C83 6(2) . . . . ?
C70 C81 C82 C83 -170.3(13) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C83 C84 C85 -5(2) . . . . ?
C82 C83 C84 C87 -179.4(11) . . . . ?
C83 C84 C85 C86 6.6(18) . . . . ?
C87 C84 C85 C86 -179.1(10) . . . . ?
C84 C85 C86 C81 -1.4(18) . . . . ?
C82 C81 C86 C85 -5.0(18) . . . . ?
C70 C81 C86 C85 171.8(11) . . . . ?
C83 C84 C87 O12 169.3(11) . . . . ?
C85 C84 C87 O12 -4.7(14) . . . . ?
C83 C84 C87 O11 -26.5(14) . . . . ?
C85 C84 C87 O11 159.5(10) . . . . ?
C83 C84 C87 Eu2 178.5(9) . . . 1_545 ?
C85 C84 C87 Eu2 4.5(19) . . . 1_545 ?
O17 C1S N1 C3S 2(3) . . . . ?
O17 C1S N1 C2S 173.6(18) . . . . ?
O18 C8S N2 C7S 175(3) . . . . ?
O18 C8S N2 C9S 1(4) . . . . ?
O19 C5S N3 C4S -176(2) . . . . ?
O19 C5S N3 C6S 6(4) . . . . ?
O4 C44 O3 Cd3 -0.2(11) . . . 1_545 ?
C41 C44 O3 Cd3 179.2(8) . . . 1_545 ?
Eu3 C44 O3 Cd3 0.000(0) 1_545 . . 1_545 ?
O4 C44 O3 Eu3 -0.2(11) . . . 1_545 ?
C41 C44 O3 Eu3 179.2(8) . . . 1_545 ?
Cd3 C44 O3 Eu3 0.000(0) 1_545 . . 1_545 ?
O3 C44 O4 Cd3 0.1(10) . . . 1_545 ?
C41 C44 O4 Cd3 -179.2(9) . . . 1_545 ?
Eu3 C44 O4 Cd3 0.000(0) 1_545 . . 1_545 ?
O3 C44 O4 Eu3 0.1(10) . . . 1_545 ?
C41 C44 O4 Eu3 -179.2(9) . . . 1_545 ?
Cd3 C44 O4 Eu3 0.000(0) 1_545 . . 1_545 ?
O6 C37 O5 Cd3 -4.5(10) . . . 1_445 ?
C36 C37 O5 Cd3 173.2(7) . . . 1_445 ?
Eu3 C37 O5 Cd3 0.0 1_445 . . 1_445 ?
O6 C37 O5 Eu3 -4.5(10) . . . 1_445 ?
C36 C37 O5 Eu3 173.2(7) . . . 1_445 ?
Cd3 C37 O5 Eu3 0.0 1_445 . . 1_445 ?
O5 C37 O6 Cd3 4.6(10) . . . 1_445 ?
C36 C37 O6 Cd3 -173.2(7) . . . 1_445 ?
Eu3 C37 O6 Cd3 0.0 1_445 . . 1_445 ?
O5 C37 O6 Eu3 4.6(10) . . . 1_445 ?
C36 C37 O6 Eu3 -173.2(7) . . . 1_445 ?
Cd3 C37 O6 Eu3 0.0 1_445 . . 1_445 ?
O5 C37 O6 Eu1 -120.3(11) . . . 1_445 ?
C36 C37 O6 Eu1 62.0(14) . . . 1_445 ?
Cd3 C37 O6 Eu1 -124.9(11) 1_445 . . 1_445 ?
Eu3 C37 O6 Eu1 -124.9(11) 1_445 . . 1_445 ?
O5 C37 O6 Cd1 -120.3(11) . . . 1_445 ?
C36 C37 O6 Cd1 62.0(14) . . . 1_445 ?
Cd3 C37 O6 Cd1 -124.9(11) 1_445 . . 1_445 ?
Eu3 C37 O6 Cd1 -124.9(11) 1_445 . . 1_445 ?
O8 C45 O7 Cd2 -7.0(10) . . . 1_655 ?
C46 C45 O7 Cd2 174.5(7) . . . 1_655 ?
Eu2 C45 O7 Cd2 0.000(1) 1_655 . . 1_655 ?
O8 C45 O7 Eu2 -7.0(10) . . . 1_655 ?
C46 C45 O7 Eu2 174.5(7) . . . 1_655 ?
Cd2 C45 O7 Eu2 0.000(1) 1_655 . . 1_655 ?
O8 C45 O7 Eu1 106.1(11) . . . . ?
C46 C45 O7 Eu1 -72.4(12) . . . . ?
Cd2 C45 O7 Eu1 113.1(8) 1_655 . . . ?
Eu2 C45 O7 Eu1 113.1(8) 1_655 . . . ?
O7 C45 O8 Cd2 7.0(10) . . . 1_655 ?
C46 C45 O8 Cd2 -174.6(8) . . . 1_655 ?
Eu2 C45 O8 Cd2 0.000(1) 1_655 . . 1_655 ?
O7 C45 O8 Eu2 7.0(10) . . . 1_655 ?
C46 C45 O8 Eu2 -174.6(8) . . . 1_655 ?
Cd2 C45 O8 Eu2 0.000(1) 1_655 . . 1_655 ?
O10 C20 O9 Cd1 46(2) . . . 2 ?
C17 C20 O9 Cd1 -135.3(14) . . . 2 ?
Eu2 C20 O9 Cd1 54.2(17) 2_455 . . 2 ?
O10 C20 O9 Eu1 46(2) . . . 2 ?
C17 C20 O9 Eu1 -135.3(14) . . . 2 ?
Eu2 C20 O9 Eu1 54.2(17) 2_455 . . 2 ?
O10 C20 O9 Eu2 -8.0(9) . . . 2_455 ?
C17 C20 O9 Eu2 170.4(10) . . . 2_455 ?
O9 C20 O10 Cd2 11.4(13) . . . 2_455 ?
C17 C20 O10 Cd2 -167.0(7) . . . 2_455 ?
Eu2 C20 O10 Cd2 0.000(2) 2_455 . . 2_455 ?
O9 C20 O10 Eu2 11.4(13) . . . 2_455 ?
C17 C20 O10 Eu2 -167.0(7) . . . 2_455 ?
O12 C87 O11 Cd1 -18.7(14) . . . 1_445 ?
C84 C87 O11 Cd1 178.7(7) . . . 1_445 ?
Eu2 C87 O11 Cd1 -13.7(9) 1_545 . . 1_445 ?
O12 C87 O11 Eu1 -18.7(14) . . . 1_445 ?
C84 C87 O11 Eu1 178.7(7) . . . 1_445 ?
Eu2 C87 O11 Eu1 -13.7(9) 1_545 . . 1_445 ?
O11 C87 O12 Cd2 9.1(13) . . . 1_545 ?
C84 C87 O12 Cd2 171.4(6) . . . 1_545 ?
Eu2 C87 O12 Cd2 0.000(1) 1_545 . . 1_545 ?
O11 C87 O12 Eu2 9.1(13) . . . 1_545 ?
C84 C87 O12 Eu2 171.4(6) . . . 1_545 ?
O14 C88 O13 Eu2 -4.1(12) . . . . ?
C63 C88 O13 Eu2 175.6(8) . . . . ?
O13 C88 O14 Eu2 3.8(11) . . . . ?
C63 C88 O14 Eu2 -175.9(9) . . . . ?
O16 C80 O15 Cd3 -2.1(17) . . . 2_556 ?
C77 C80 O15 Cd3 178.3(7) . . . 2_556 ?
Eu3 C80 O15 Cd3 0.000(6) 2_556 . . 2_556 ?
O16 C80 O15 Eu3 -2.1(17) . . . 2_556 ?
C77 C80 O15 Eu3 178.3(7) . . . 2_556 ?
O15 C80 O16 Cd1 25(2) . . . 2_556 ?
C77 C80 O16 Cd1 -155.1(11) . . . 2_556 ?
Eu3 C80 O16 Cd1 24.0(16) 2_556 . . 2_556 ?
O15 C80 O16 Eu1 25(2) . . . 2_556 ?
C77 C80 O16 Eu1 -155.1(11) . . . 2_556 ?
Eu3 C80 O16 Eu1 24.0(16) 2_556 . . 2_556 ?
N1 C1S O17 Eu1 176.8(11) . . . . ?
N2 C8S O18 Eu1 -174.0(17) . . . . ?
C27 C26 O20 C23 -77.2(12) . . . . ?
C25 C26 O20 C23 109.1(10) . . . . ?
C29 C30 O21 C24 -75.7(12) . . . . ?
C25 C30 O21 C24 105.5(10) . . . . ?
C10 C11 O22 C21 121.7(13) . . . . ?
C12 C11 O22 C21 -63.7(15) . . . . ?
C8 C13 O23 C22 78.1(12) . . . . ?
C12 C13 O23 C22 -101.6(11) . . . . ?
C68 C69 O24 C66 92.1(12) . . . . ?
C70 C69 O24 C66 -86.3(13) . . . . ?
C68 C73 O25 C67 80.4(16) . . . . ?
C72 C73 O25 C67 -102.4(15) . . . . ?
C56 C55 O26 C59 -108.9(12) . . . . ?
C54 C55 O26 C59 70.5(14) . . . . ?
C56 C57 O27 C58 -115.7(11) . . . . ?
C52 C57 O27 C58 69.0(13) . . . . ?
C32 C33 C36 C35 4.2(14) . . . . ?
C32 C33 C36 C37 -172.7(8) . . . . ?
C34 C35 C36 C33 -1.8(14) . . . . ?
C34 C35 C36 C37 175.1(8) . . . . ?
O5 C37 C36 C33 -176.3(9) . . . . ?
O6 C37 C36 C33 1.6(13) . . . . ?
O5 C37 C36 C35 6.8(14) . . . . ?
O6 C37 C36 C35 -175.3(9) . . . . ?
C3 C4 C5 C6 2.8(17) . . . . ?
C3 C4 C5 C8 -172.1(10) . . . . ?
C7 C6 C5 C4 -6.0(17) . . . . ?
C7 C6 C5 C8 169.0(10) . . . . ?
C9 C8 C5 C4 45.9(14) . . . . ?
C13 C8 C5 C4 -140.8(11) . . . . ?
C9 C8 C5 C6 -129.0(11) . . . . ?
C13 C8 C5 C6 44.3(15) . . . . ?
C33 C32 C31 C34 -1.0(15) . . . . ?
C33 C32 C31 C27 172.9(9) . . . . ?
C35 C34 C31 C32 3.4(14) . . . . ?
C35 C34 C31 C27 -170.6(9) . . . . ?
C26 C27 C31 C32 131.6(11) . . . . ?
C28 C27 C31 C32 -46.7(14) . . . . ?
C26 C27 C31 C34 -54.5(14) . . . . ?
C28 C27 C31 C34 127.2(10) . . . . ?
C6 C7 C2 C3 4.5(17) . . . . ?
C6 C7 C2 C1 -173.5(11) . . . . ?
C4 C3 C2 C7 -7.4(17) . . . . ?
C4 C3 C2 C1 170.7(11) . . . . ?
C78 C79 C74 C75 6(2) . . . . ?
C78 C79 C74 C72 176.7(13) . . . . ?
C76 C75 C74 C79 -12(3) . . . . ?
C76 C75 C74 C72 176.8(16) . . . . ?
C73 C72 C74 C79 69.3(18) . . . . ?
C71 C72 C74 C79 -109.5(15) . . . . ?
C73 C72 C74 C75 -120.1(17) . . . . ?
C71 C72 C74 C75 61(2) . . . . ?
C79 C78 C77 C76 -9(2) . . . . ?
C79 C78 C77 C80 179.2(13) . . . . ?
C75 C76 C77 C78 2(3) . . . . ?
C75 C76 C77 C80 174.6(17) . . . . ?
O16 C80 C77 C78 -0.6(18) . . . . ?
O15 C80 C77 C78 179.0(12) . . . . ?
Eu3 C80 C77 C78 -178.5(14) 2_556 . . . ?
O16 C80 C77 C76 -172.3(14) . . . . ?
O15 C80 C77 C76 7.4(18) . . . . ?
Eu3 C80 C77 C76 10(3) 2_556 . . . ?
Eu3 O2 C1 O1 -2.0(13) . . . . ?
Eu3 O2 C1 C2 -179.2(8) . . . . ?
Eu1 O1 C1 O2 -79.0(19) . . . . ?
Eu3 O1 C1 O2 1.5(10) . . . . ?
Eu1 O1 C1 C2 98.0(16) . . . . ?
Eu3 O1 C1 C2 178.5(10) . . . . ?
Eu1 O1 C1 Eu3 -80.5(14) . . . . ?
C7 C2 C1 O2 -164.0(11) . . . . ?
C3 C2 C1 O2 18.0(17) . . . . ?
C7 C2 C1 O1 18.9(17) . . . . ?
C3 C2 C1 O1 -159.1(11) . . . . ?
C7 C2 C1 Eu3 -166(2) . . . . ?
C3 C2 C1 Eu3 16(3) . . . . ?

_refine_diff_density_max         2.569
_refine_diff_density_min         -2.972
_refine_diff_density_rms         0.123

_shelxl_version_number           2014/5


####################################################################### 
# 
# 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_La@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048253'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C91 H67 Cd1.46 La1.54 N O26'
_chemical_formula_sum            'C91 H67 Cd1.46 La1.54 N O26'
_chemical_formula_weight         1968.53

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'
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'
La La -0.2871 2.4523 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.744(3)
_cell_length_b                   18.343(3)
_cell_length_c                   28.121(5)
_cell_angle_alpha                104.422(3)
_cell_angle_beta                 92.252(3)
_cell_angle_gamma                108.122(3)
_cell_volume                     7415(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_F_000             1980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44502
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.754
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             31902
_reflns_number_gt                17529
_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.
 
 _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    SHELX-97

_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1048P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         31902
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          4.506
_refine_ls_shift/su_mean         0.005

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
La1 La 0.67649(3) 0.73461(2) 0.23129(2) 0.03071(17) Uani 0.876(17) 1 d . . P .
.
La2 La 0.52189(3) 0.85982(3) 0.27771(2) 0.0410(2) Uani 0.389(17) 1 d . . P . .
La3 La 0.87049(3) 0.64948(3) 0.24077(2) 0.0421(2) Uani 0.280(17) 1 d . . P . .
Cd1 Cd 0.67649(3) 0.73461(2) 0.23129(2) 0.03071(17) Uani 0.124(17) 1 d . . P .
.
Cd2 Cd 0.52189(3) 0.85982(3) 0.27771(2) 0.0410(2) Uani 0.611(17) 1 d . . P . .
Cd3 Cd 0.87049(3) 0.64948(3) 0.24077(2) 0.0421(2) Uani 0.720(17) 1 d . . P . .
O1 O 0.6391(3) 0.8578(3) 0.22875(17) 0.0398(11) Uani 1 1 d . . . . .
O2 O 0.6469(3) 0.9757(3) 0.27590(18) 0.0395(11) Uani 1 1 d . . . . .
O3 O 0.9740(3) 1.1625(3) 0.13604(18) 0.0402(11) Uani 1 1 d . . . . .
O4 O 1.2707(3) 1.1469(3) 0.13545(19) 0.0455(12) Uani 1 1 d . . . . .
O5 O 1.0945(3) 1.1502(3) 0.03119(19) 0.0467(12) Uani 1 1 d . . . . .
O6 O 1.2021(3) 1.3029(3) 0.20142(18) 0.0445(12) Uani 1 1 d . . . . .
O7 O 1.2176(3) 1.2917(3) -0.17424(19) 0.0505(14) Uani 1 1 d . . . . .
O8 O 1.1348(4) 1.3726(3) -0.15880(19) 0.0503(13) Uani 1 1 d . . . . .
O9 O 1.4077(3) 1.7432(3) 0.2485(2) 0.0576(15) Uani 1 1 d . . . . .
O10 O 1.5211(3) 1.6957(3) 0.2490(2) 0.0486(13) Uani 1 1 d . . . . .
O11 O 1.4610(3) 0.8962(3) 0.2113(2) 0.0508(13) Uani 1 1 d . . . . .
O12 O 1.4170(4) 0.9254(3) 0.28525(19) 0.0501(13) Uani 1 1 d . . . . .
O13 O 0.8284(3) 0.8300(3) 0.26512(18) 0.0397(11) Uani 1 1 d . . . . .
O14 O 0.9409(4) 0.7782(3) 0.2655(2) 0.0522(14) Uani 1 1 d . . . . .
O15 O 1.1537(3) 1.2152(3) 0.32126(18) 0.0493(13) Uani 1 1 d . . . . .
O16 O 1.3347(4) 1.3537(3) 0.4764(2) 0.0596(15) Uani 1 1 d . . . . .
C15 C 1.3085(10) 1.3965(8) 0.5148(6) 0.146(6) Uani 1 1 d . . . . .
H15A H 1.2809 1.4303 0.5037 0.218 Uiso 1 1 calc R U . . .
H15B H 1.3599 1.4289 0.5388 0.218 Uiso 1 1 calc R U . . .
H15C H 1.2659 1.3615 0.5295 0.218 Uiso 1 1 calc R U . . .
O17 O 1.3323(3) 1.1958(3) 0.68324(18) 0.0510(14) Uani 1 1 d . . . . .
O18 O 1.4383(4) 1.1520(3) 0.64876(19) 0.0560(15) Uani 1 1 d . . . . .
O19 O 1.4154(3) 1.3449(3) 0.3761(2) 0.0485(13) Uani 1 1 d . . . . .
O20 O 1.1237(3) 1.3693(3) 0.3856(2) 0.0536(14) Uani 1 1 d . . . . .
O21 O 0.9386(4) 1.6327(3) 0.3161(2) 0.0519(13) Uani 1 1 d . . . . .
O22 O 0.9866(4) 1.6035(4) 0.2437(2) 0.0574(15) Uani 1 1 d . . . . .
O23 O 1.7544(3) 1.5353(3) 0.2478(2) 0.0496(13) Uani 1 1 d . . . . .
O24 O 1.7357(3) 1.6534(3) 0.27392(17) 0.0407(11) Uani 1 1 d . . . . .
O25 O 0.6134(3) 0.5874(3) 0.1842(2) 0.0487(13) Uani 1 1 d . . . . .
O26 O 0.5970(4) 0.7235(3) 0.14727(19) 0.0540(14) Uani 1 1 d . . . . .
N1 N 0.5343(5) 0.4692(4) 0.1300(3) 0.069(2) Uani 1 1 d . . . . .
C1 C 0.9108(5) 0.8344(4) 0.2739(3) 0.0425(17) Uani 1 1 d . . . . .
C2 C 0.9779(4) 0.9161(4) 0.2969(3) 0.0396(16) Uani 1 1 d . . . . .
C3 C 0.9586(6) 0.9844(4) 0.2979(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.9038 0.9804 0.2820 0.069 Uiso 1 1 calc R U . . .
C4 C 1.0199(5) 1.0601(4) 0.3224(3) 0.053(2) Uani 1 1 d . . . . .
H4 H 1.0073 1.1060 0.3211 0.064 Uiso 1 1 calc R U . . .
C5 C 1.1004(5) 1.0660(4) 0.3489(3) 0.0478(19) Uani 1 1 d . . . . .
C6 C 1.1193(5) 0.9943(5) 0.3457(3) 0.053(2) Uani 1 1 d . . . . .
H6 H 1.1737 0.9970 0.3615 0.064 Uiso 1 1 calc R U . . .
C7 C 1.0614(5) 0.9231(5) 0.3209(3) 0.052(2) Uani 1 1 d . . . . .
H7 H 1.0764 0.8775 0.3194 0.062 Uiso 1 1 calc R U . . .
C8 C 1.1611(5) 1.1420(4) 0.3812(3) 0.0480(19) Uani 1 1 d . . . . .
C9 C 1.1865(5) 1.2157(4) 0.3688(3) 0.0456(18) Uani 1 1 d . . . . .
C10 C 1.2425(5) 1.2849(4) 0.3995(3) 0.0436(17) Uani 1 1 d . . . . .
C11 C 1.2786(5) 1.2851(4) 0.4462(3) 0.0459(18) Uani 1 1 d . . . . .
C12 C 1.2546(5) 1.2146(4) 0.4602(3) 0.0448(18) Uani 1 1 d . . . . .
C13 C 1.1966(5) 1.1451(5) 0.4284(3) 0.058(2) Uani 1 1 d . . . . .
H13 H 1.1805 1.0987 0.4386 0.069 Uiso 1 1 calc R U . . .
C14 C 1.2118(7) 1.2029(5) 0.2847(3) 0.067(3) Uani 1 1 d . . . . .
H14A H 1.1805 1.1928 0.2525 0.101 Uiso 1 1 calc R U . . .
H14B H 1.2296 1.1579 0.2862 0.101 Uiso 1 1 calc R U . . .
H14C H 1.2642 1.2496 0.2908 0.101 Uiso 1 1 calc R U . . .
C16 C 1.2889(5) 1.2106(4) 0.5107(3) 0.0432(18) Uani 1 1 d . . . . .
C17 C 1.2400(8) 1.2126(8) 0.5477(4) 0.095(4) Uani 1 1 d . . . . .
H17 H 1.1844 1.2195 0.5433 0.114 Uiso 1 1 calc R U . . .
C18 C 1.2682(6) 1.2048(7) 0.5930(3) 0.086(4) Uani 1 1 d . . . . .
H18 H 1.2334 1.2090 0.6189 0.103 Uiso 1 1 calc R U . . .
C19 C 1.3455(5) 1.1914(4) 0.5991(2) 0.0405(17) Uani 1 1 d . . . . .
C20 C 1.4026(8) 1.1974(10) 0.5648(4) 0.135(6) Uani 1 1 d . . . . .
H20 H 1.4595 1.1931 0.5695 0.162 Uiso 1 1 calc R U . . .
C21 C 1.3698(8) 1.2106(11) 0.5204(4) 0.151(7) Uani 1 1 d . . . . .
H21 H 1.4094 1.2198 0.4972 0.181 Uiso 1 1 calc R U . . .
C22 C 1.3744(5) 1.1776(4) 0.6482(3) 0.0450(18) Uani 1 1 d . . . . .
C23 C 1.2701(5) 1.3584(4) 0.3827(3) 0.0428(17) Uani 1 1 d . . . . .
C24 C 1.3583(5) 1.3867(4) 0.3707(3) 0.0388(16) Uani 1 1 d . . . . .
C25 C 1.3870(4) 1.4538(4) 0.3524(3) 0.0407(17) Uani 1 1 d . . . . .
C26 C 1.3225(5) 1.4895(4) 0.3458(3) 0.0409(17) Uani 1 1 d . . . . .
H26 H 1.3396 1.5335 0.3332 0.049 Uiso 1 1 calc R U . . .
C27 C 1.2341(4) 1.4636(4) 0.3567(3) 0.0388(16) Uani 1 1 d . . . . .
C28 C 1.2093(4) 1.3963(4) 0.3746(3) 0.0384(16) Uani 1 1 d . . . . .
C29 C 1.1059(9) 1.3781(8) 0.4337(5) 0.119(5) Uani 1 1 d . . . . .
H29A H 1.1310 1.3459 0.4482 0.178 Uiso 1 1 calc R U . . .
H29B H 1.0420 1.3615 0.4344 0.178 Uiso 1 1 calc R U . . .
H29C H 1.1325 1.4331 0.4522 0.178 Uiso 1 1 calc R U . . .
C30 C 1.4963(5) 1.3875(6) 0.4093(4) 0.070(3) Uani 1 1 d . . . . .
H30A H 1.5350 1.3555 0.4061 0.106 Uiso 1 1 calc R U . . .
H30B H 1.4821 1.3991 0.4426 0.106 Uiso 1 1 calc R U . . .
H30C H 1.5264 1.4364 0.4015 0.106 Uiso 1 1 calc R U . . .
C31 C 1.1712(4) 1.5022(4) 0.3423(3) 0.0373(16) Uani 1 1 d . . . . .
C32 C 1.1748(4) 1.5182(4) 0.2954(3) 0.0396(16) Uani 1 1 d . . . . .
H32 H 1.2169 1.5058 0.2755 0.048 Uiso 1 1 calc R U . . .
C33 C 1.1166(4) 1.5518(4) 0.2793(3) 0.0433(18) Uani 1 1 d . . . . .
H33 H 1.1191 1.5613 0.2483 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0541(5) 1.5719(4) 0.3089(3) 0.0418(17) Uani 1 1 d . . . . .
C35 C 1.0509(5) 1.5575(5) 0.3551(3) 0.052(2) Uani 1 1 d . . . . .
H35 H 1.0098 1.5712 0.3753 0.062 Uiso 1 1 calc R U . . .
C36 C 1.1089(5) 1.5228(5) 0.3711(3) 0.052(2) Uani 1 1 d . . . . .
H36 H 1.1058 1.5131 0.4021 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9893(5) 1.6056(5) 0.2896(3) 0.050(2) Uani 1 1 d . . . . .
C38 C 1.4733(5) 1.4828(4) 0.3344(3) 0.0394(17) Uani 1 1 d . . . . .
C39 C 1.5079(4) 1.4329(4) 0.3003(3) 0.0423(18) Uani 1 1 d . . . . .
H39 H 1.4783 1.3780 0.2914 0.051 Uiso 1 1 calc R U . . .
C40 C 1.5831(5) 1.4623(4) 0.2801(3) 0.0493(19) Uani 1 1 d . . . . .
H40 H 1.6042 1.4273 0.2578 0.059 Uiso 1 1 calc R U . . .
C41 C 1.6312(5) 1.5465(4) 0.2921(3) 0.0426(18) Uani 1 1 d . . . . .
C42 C 1.5977(5) 1.5951(4) 0.3269(3) 0.0471(19) Uani 1 1 d . . . . .
H42 H 1.6279 1.6498 0.3365 0.056 Uiso 1 1 calc R U . . .
C43 C 1.5201(5) 1.5644(4) 0.3480(3) 0.0466(18) Uani 1 1 d . . . . .
H43 H 1.4996 1.5987 0.3712 0.056 Uiso 1 1 calc R U . . .
C44 C 1.7117(5) 1.5771(4) 0.2691(3) 0.0462(18) Uani 1 1 d . . . . .
C45 C 0.6765(5) 0.9341(4) 0.2426(3) 0.0401(16) Uani 1 1 d . . . . .
C46 C 0.7548(4) 0.9682(3) 0.2180(3) 0.0337(15) Uani 1 1 d . . . . .
C47 C 0.7859(4) 0.9187(4) 0.1831(3) 0.0376(16) Uani 1 1 d . . . . .
H47 H 0.7538 0.8644 0.1720 0.045 Uiso 1 1 calc R U . . .
C48 C 0.8655(5) 0.9504(4) 0.1643(3) 0.0486(19) Uani 1 1 d . . . . .
H48 H 0.8855 0.9172 0.1401 0.058 Uiso 1 1 calc R U . . .
C49 C 0.9149(5) 1.0301(4) 0.1812(3) 0.0433(18) Uani 1 1 d . . . . .
C50 C 0.8810(5) 1.0795(4) 0.2145(3) 0.0413(17) Uani 1 1 d . . . . .
H50 H 0.9117 1.1341 0.2238 0.050 Uiso 1 1 calc R U . . .
C51 C 0.8036(5) 1.0506(4) 0.2345(3) 0.0426(17) Uani 1 1 d . . . . .
H51 H 0.7838 1.0846 0.2584 0.051 Uiso 1 1 calc R U . . .
C52 C 1.0062(4) 1.0604(4) 0.1660(3) 0.0378(16) Uani 1 1 d . . . . .
C53 C 1.0687(5) 1.0262(4) 0.1758(3) 0.0427(17) Uani 1 1 d . . . . .
H53 H 1.0511 0.9827 0.1888 0.051 Uiso 1 1 calc R U . . .
C54 C 1.1593(4) 1.0551(4) 0.1666(3) 0.0393(17) Uani 1 1 d . . . . .
C55 C 1.1831(4) 1.1178(4) 0.1469(3) 0.0368(15) Uani 1 1 d . . . . .
C56 C 1.1219(4) 1.1536(4) 0.1361(2) 0.0332(14) Uani 1 1 d . . . . .
C57 C 1.0334(5) 1.1238(4) 0.1446(3) 0.0378(16) Uani 1 1 d . . . . .
C58 C 0.9086(5) 1.1198(4) 0.0950(3) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.8682 1.1488 0.0922 0.078 Uiso 1 1 calc R U . . .
H58B H 0.8754 1.0686 0.0991 0.078 Uiso 1 1 calc R U . . .
H58C H 0.9375 1.1126 0.0655 0.078 Uiso 1 1 calc R U . . .
C59 C 1.3360(5) 1.1946(5) 0.1761(4) 0.062(2) Uani 1 1 d . . . . .
H59A H 1.3948 1.2058 0.1654 0.093 Uiso 1 1 calc R U . . .
H59B H 1.3331 1.1667 0.2010 0.093 Uiso 1 1 calc R U . . .
H59C H 1.3247 1.2437 0.1895 0.093 Uiso 1 1 calc R U . . .
C60 C 1.1504(4) 1.2261(4) 0.1171(3) 0.0357(15) Uani 1 1 d . . . . .
C61 C 1.1883(4) 1.2995(4) 0.1507(2) 0.0343(15) Uani 1 1 d . . . . .
C62 C 1.2124(5) 1.3709(4) 0.1372(2) 0.0364(15) Uani 1 1 d . . . . .
C63 C 1.1973(4) 1.3651(4) 0.0877(2) 0.0360(15) Uani 1 1 d . . . . .
H63 H 1.2119 1.4118 0.0779 0.043 Uiso 1 1 calc R U . . .
C64 C 1.1611(4) 1.2922(4) 0.0514(2) 0.0330(15) Uani 1 1 d . . . . .
C65 C 1.1362(4) 1.2210(4) 0.0668(3) 0.0349(15) Uani 1 1 d . . . . .
C66 C 1.1334(6) 1.3203(5) 0.2296(3) 0.055(2) Uani 1 1 d . . . . .
H66A H 1.1476 1.3218 0.2634 0.083 Uiso 1 1 calc R U . . .
H66B H 1.0764 1.2795 0.2160 0.083 Uiso 1 1 calc R U . . .
H66C H 1.1300 1.3711 0.2281 0.083 Uiso 1 1 calc R U . . .
C67 C 1.2631(4) 1.4496(4) 0.1704(2) 0.0346(15) Uani 1 1 d . . . . .
C68 C 1.3387(5) 1.4618(4) 0.2028(3) 0.0407(16) Uani 1 1 d . . . . .
H68 H 1.3508 1.4181 0.2087 0.049 Uiso 1 1 calc R U . . .
C69 C 1.3978(4) 1.5402(4) 0.2269(3) 0.0391(16) Uani 1 1 d . . . . .
H69 H 1.4508 1.5480 0.2463 0.047 Uiso 1 1 calc R U . . .
C70 C 1.3747(4) 1.6051(4) 0.2209(3) 0.0335(15) Uani 1 1 d . . . . .
C71 C 1.2949(5) 1.5917(4) 0.1923(3) 0.0385(16) Uani 1 1 d . . . . .
H71 H 1.2777 1.6350 0.1902 0.046 Uiso 1 1 calc R U . . .
C72 C 1.2400(5) 1.5156(4) 0.1666(3) 0.0416(17) Uani 1 1 d . . . . .
H72 H 1.1877 1.5084 0.1469 0.050 Uiso 1 1 calc R U . . .
C73 C 1.4361(4) 1.6857(4) 0.2405(2) 0.0311(14) Uani 1 1 d . . . . .
C74 C 1.1540(5) 1.2936(4) -0.0013(2) 0.0371(15) Uani 1 1 d . . . . .
C75 C 1.1140(5) 1.3422(4) -0.0161(3) 0.0385(16) Uani 1 1 d . . . . .
H75 H 1.0835 1.3685 0.0059 0.046 Uiso 1 1 calc R U . . .
C76 C 1.1176(5) 1.3534(4) -0.0631(3) 0.0409(17) Uani 1 1 d . . . . .
H76 H 1.0884 1.3854 -0.0726 0.049 Uiso 1 1 calc R U . . .
C77 C 1.1661(4) 1.3157(4) -0.0964(2) 0.0335(15) Uani 1 1 d . . . . .
C78 C 1.2060(5) 1.2643(4) -0.0812(3) 0.0465(18) Uani 1 1 d . . . . .
H78 H 1.2372 1.2382 -0.1028 0.056 Uiso 1 1 calc R U . . .
C79 C 1.1992(5) 1.2527(4) -0.0351(3) 0.0439(18) Uani 1 1 d . . . . .
H79 H 1.2244 1.2177 -0.0259 0.053 Uiso 1 1 calc R U . . .
C80 C 1.1717(4) 1.3273(4) -0.1456(3) 0.0372(16) Uani 1 1 d . . . . .
C81 C 1.2240(5) 1.0177(4) 0.1838(3) 0.0422(17) Uani 1 1 d . . . . .
C82 C 1.2884(5) 1.0005(4) 0.1562(3) 0.0429(18) Uani 1 1 d . . . . .
H82 H 1.2918 1.0099 0.1252 0.051 Uiso 1 1 calc R U . . .
C83 C 1.3496(5) 0.9689(4) 0.1742(3) 0.053(2) Uani 1 1 d . . . . .
H83 H 1.3917 0.9559 0.1545 0.063 Uiso 1 1 calc R U . . .
C84 C 1.3479(5) 0.9571(4) 0.2203(3) 0.0393(16) Uani 1 1 d . . . . .
C85 C 1.2808(4) 0.9741(4) 0.2491(3) 0.0403(17) Uani 1 1 d . . . . .
H85 H 1.2782 0.9662 0.2805 0.048 Uiso 1 1 calc R U . . .
C86 C 1.2198(5) 1.0024(4) 0.2300(3) 0.0467(19) Uani 1 1 d . . . . .
H86 H 1.1744 1.0117 0.2483 0.056 Uiso 1 1 calc R U . . .
C87 C 1.4147(5) 0.9240(4) 0.2402(3) 0.0447(18) Uani 1 1 d . . . . .
C88 C 0.5494(6) 0.5437(5) 0.1532(3) 0.052(2) Uani 1 1 d . . . . .
H88 H 0.5071 0.5661 0.1454 0.062 Uiso 1 1 calc R U . . .
C89 C 0.4558(8) 0.4183(6) 0.0939(4) 0.108(4) Uani 1 1 d . . . . .
H89A H 0.4267 0.3711 0.1038 0.162 Uiso 1 1 calc R U . . .
H89B H 0.4748 0.4038 0.0619 0.162 Uiso 1 1 calc R U . . .
H89C H 0.4143 0.4469 0.0924 0.162 Uiso 1 1 calc R U . . .
C90 C 0.5954(10) 0.4296(7) 0.1397(6) 0.138(6) Uani 1 1 d . . . . .
H90A H 0.5929 0.3876 0.1109 0.208 Uiso 1 1 calc R U . . .
H90B H 0.5789 0.4075 0.1669 0.208 Uiso 1 1 calc R U . . .
H90C H 0.6555 0.4672 0.1480 0.208 Uiso 1 1 calc R U . . .
C91 C 1.1369(7) 1.0890(5) 0.0230(4) 0.079(3) Uani 1 1 d . . . . .
H91A H 1.1413 1.0713 -0.0117 0.119 Uiso 1 1 calc R U . . .
H91B H 1.1013 1.0448 0.0339 0.119 Uiso 1 1 calc R U . . .
H91C H 1.1961 1.1106 0.0412 0.119 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O7 2.432(5) 2_775 ?
La1 O10 2.435(5) 1_445 ?
La1 O17 2.456(5) 2_776 ?
La1 O13 2.465(4) . ?
La1 O24 2.488(4) 1_445 ?
La1 O1 2.523(5) . ?
La1 O25 2.544(5) . ?
La1 O26 2.561(5) . ?
La1 La3 3.8663(8) . ?
La1 La2 3.8907(8) . ?
La2 O18 2.218(5) 2_776 ?
La2 O9 2.258(5) 1_445 ?
La2 O12 2.314(5) 1_455 ?
La2 O1 2.349(4) . ?
La2 O11 2.394(5) 1_455 ?
La2 O2 2.419(5) . ?
La2 C87 2.657(7) 1_455 ?
La2 C45 2.748(7) . ?
La2 O10 2.912(5) 1_445 ?
La2 C22 2.936(6) 2_776 ?
La2 C73 2.944(6) 1_445 ?
La3 O14 2.187(5) . ?
La3 O8 2.232(5) 2_775 ?
La3 O22 2.245(5) 1_545 ?
La3 O24 2.366(5) 1_445 ?
La3 O23 2.370(5) 1_445 ?
La3 O21 2.466(5) 1_545 ?
La3 C44 2.695(8) 1_445 ?
La3 C37 2.706(8) 1_545 ?
La3 O7 2.884(4) 2_775 ?
La3 C80 2.896(7) 2_775 ?
La3 C1 3.134(7) . ?
O1 C45 1.286(8) . ?
O2 C45 1.255(8) . ?
O3 C57 1.385(8) . ?
O3 C58 1.400(9) . ?
O4 C55 1.398(8) . ?
O4 C59 1.406(10) . ?
O5 C65 1.375(8) . ?
O5 C91 1.450(10) . ?
O6 C61 1.417(7) . ?
O6 C66 1.434(9) . ?
O7 C80 1.294(8) . ?
O7 Cd1 2.432(5) 2_775 ?
O7 La1 2.432(5) 2_775 ?
O7 La3 2.884(4) 2_775 ?
O8 C80 1.266(8) . ?
O8 Cd3 2.232(5) 2_775 ?
O8 La3 2.232(5) 2_775 ?
O9 C73 1.245(8) . ?
O9 Cd2 2.258(5) 1_665 ?
O9 La2 2.258(5) 1_665 ?
O10 C73 1.297(7) . ?
O10 Cd1 2.435(5) 1_665 ?
O10 La1 2.435(5) 1_665 ?
O10 La2 2.912(5) 1_665 ?
O11 C87 1.234(8) . ?
O11 Cd2 2.394(5) 1_655 ?
O11 La2 2.394(5) 1_655 ?
O12 C87 1.260(9) . ?
O12 Cd2 2.314(5) 1_655 ?
O12 La2 2.314(5) 1_655 ?
O13 C1 1.284(8) . ?
O14 C1 1.239(8) . ?
O15 C9 1.413(8) . ?
O15 C14 1.425(10) . ?
O16 C15 1.328(14) . ?
O16 C11 1.342(9) . ?
O17 C22 1.245(9) . ?
O17 Cd1 2.456(5) 2_776 ?
O17 La1 2.456(5) 2_776 ?
O18 C22 1.237(8) . ?
O18 Cd2 2.218(5) 2_776 ?
O18 La2 2.218(5) 2_776 ?
O19 C24 1.377(8) . ?
O19 C30 1.424(10) . ?
O20 C28 1.360(8) . ?
O20 C29 1.373(14) . ?
O21 C37 1.245(9) . ?
O21 Cd3 2.466(5) 1_565 ?
O21 La3 2.466(5) 1_565 ?
O22 C37 1.282(9) . ?
O22 Cd3 2.245(5) 1_565 ?
O22 La3 2.245(5) 1_565 ?
O23 C44 1.234(8) . ?
O23 Cd3 2.370(5) 1_665 ?
O23 La3 2.370(5) 1_665 ?
O24 C44 1.301(8) . ?
O24 Cd3 2.366(5) 1_665 ?
O24 La3 2.366(5) 1_665 ?
O24 La1 2.488(4) 1_665 ?
O24 Cd1 2.488(4) 1_665 ?
O25 C88 1.224(9) . ?
N1 C88 1.300(10) . ?
N1 C90 1.428(14) . ?
N1 C89 1.463(12) . ?
C1 C2 1.502(10) . ?
C2 C3 1.372(10) . ?
C2 C7 1.406(10) . ?
C3 C4 1.405(10) . ?
C4 C5 1.406(10) . ?
C5 C6 1.418(10) . ?
C5 C8 1.468(10) . ?
C6 C7 1.334(10) . ?
C8 C13 1.398(10) . ?
C8 C9 1.421(9) . ?
C9 C10 1.353(10) . ?
C10 C11 1.409(9) . ?
C10 C23 1.483(9) . ?
C11 C12 1.392(9) . ?
C12 C13 1.380(10) . ?
C12 C16 1.524(9) . ?
C16 C21 1.292(12) . ?
C16 C17 1.320(12) . ?
C17 C18 1.389(12) . ?
C18 C19 1.326(10) . ?
C19 C20 1.346(11) . ?
C19 C22 1.541(9) . ?
C20 C21 1.435(12) . ?
C22 La2 2.936(6) 2_776 ?
C23 C28 1.389(9) . ?
C23 C24 1.409(9) . ?
C24 C25 1.404(8) . ?
C25 C26 1.399(9) . ?
C25 C38 1.458(9) . ?
C26 C27 1.397(9) . ?
C27 C28 1.398(9) . ?
C27 C31 1.482(9) . ?
C31 C36 1.380(10) . ?
C31 C32 1.419(9) . ?
C32 C33 1.371(9) . ?
C33 C34 1.390(9) . ?
C34 C35 1.391(10) . ?
C34 C37 1.494(10) . ?
C35 C36 1.382(10) . ?
C37 Cd3 2.706(8) 1_565 ?
C37 La3 2.706(8) 1_565 ?
C38 C43 1.392(9) . ?
C38 C39 1.403(10) . ?
C39 C40 1.350(9) . ?
C40 C41 1.436(10) . ?
C41 C42 1.388(10) . ?
C41 C44 1.465(10) . ?
C42 C43 1.399(10) . ?
C44 Cd3 2.695(8) 1_665 ?
C44 La3 2.695(8) 1_665 ?
C45 C46 1.481(9) . ?
C46 C47 1.378(9) . ?
C46 C51 1.411(9) . ?
C47 C48 1.392(10) . ?
C48 C49 1.374(10) . ?
C49 C50 1.378(10) . ?
C49 C52 1.492(9) . ?
C50 C51 1.372(9) . ?
C52 C53 1.373(9) . ?
C52 C57 1.400(8) . ?
C53 C54 1.417(9) . ?
C54 C55 1.354(8) . ?
C54 C81 1.518(9) . ?
C55 C56 1.388(9) . ?
C56 C57 1.383(9) . ?
C56 C60 1.502(8) . ?
C60 C61 1.373(9) . ?
C60 C65 1.397(9) . ?
C61 C62 1.399(8) . ?
C62 C63 1.374(9) . ?
C62 C67 1.465(9) . ?
C63 C64 1.398(9) . ?
C64 C65 1.423(8) . ?
C64 C74 1.489(9) . ?
C67 C72 1.393(9) . ?
C67 C68 1.395(9) . ?
C68 C69 1.423(9) . ?
C69 C70 1.394(9) . ?
C70 C71 1.384(9) . ?
C70 C73 1.444(9) . ?
C71 C72 1.383(9) . ?
C73 La2 2.944(6) 1_665 ?
C74 C75 1.371(9) . ?
C74 C79 1.416(10) . ?
C75 C76 1.387(9) . ?
C76 C77 1.415(9) . ?
C77 C78 1.419(9) . ?
C77 C80 1.453(9) . ?
C78 C79 1.368(10) . ?
C80 La3 2.896(7) 2_775 ?
C81 C82 1.366(9) . ?
C81 C86 1.394(10) . ?
C82 C83 1.405(10) . ?
C83 C84 1.368(10) . ?
C84 C85 1.419(10) . ?
C84 C87 1.519(10) . ?
C85 C86 1.377(9) . ?
C87 Cd2 2.657(7) 1_655 ?
C87 La2 2.657(7) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 La1 O10 146.60(18) 2_775 1_445 ?
O7 La1 O17 142.72(17) 2_775 2_776 ?
O10 La1 O17 69.78(17) 1_445 2_776 ?
O7 La1 O13 70.79(17) 2_775 . ?
O10 La1 O13 142.60(17) 1_445 . ?
O17 La1 O13 73.26(16) 2_776 . ?
O7 La1 O24 82.49(15) 2_775 1_445 ?
O10 La1 O24 99.99(16) 1_445 1_445 ?
O17 La1 O24 82.04(17) 2_776 1_445 ?
O13 La1 O24 80.16(15) . 1_445 ?
O7 La1 O1 112.59(15) 2_775 . ?
O10 La1 O1 79.75(15) 1_445 . ?
O17 La1 O1 72.62(17) 2_776 . ?
O13 La1 O1 84.09(15) . . ?
O24 La1 O1 153.15(15) 1_445 . ?
O7 La1 O25 73.03(17) 2_775 . ?
O10 La1 O25 76.79(16) 1_445 . ?
O17 La1 O25 130.84(17) 2_776 . ?
O13 La1 O25 134.94(16) . . ?
O24 La1 O25 69.26(16) 1_445 . ?
O1 La1 O25 135.19(16) . . ?
O7 La1 O26 76.72(17) 2_775 . ?
O10 La1 O26 80.77(18) 1_445 . ?
O17 La1 O26 133.12(17) 2_776 . ?
O13 La1 O26 122.79(16) . . ?
O24 La1 O26 140.06(16) 1_445 . ?
O1 La1 O26 66.71(16) . . ?
O25 La1 O26 72.19(16) . . ?
O7 La1 La3 48.16(10) 2_775 . ?
O10 La1 La3 133.90(11) 1_445 . ?
O17 La1 La3 105.22(12) 2_776 . ?
O13 La1 La3 62.21(11) . . ?
O24 La1 La3 36.12(11) 1_445 . ?
O1 La1 La3 144.52(10) . . ?
O25 La1 La3 73.80(12) . . ?
O26 La1 La3 121.38(12) . . ?
O7 La1 La2 147.53(11) 2_775 . ?
O10 La1 La2 48.38(11) 1_445 . ?
O17 La1 La2 51.74(12) 2_776 . ?
O13 La1 La2 102.60(11) . . ?
O24 La1 La2 128.70(11) 1_445 . ?
O1 La1 La2 35.49(10) . . ?
O25 La1 La2 122.26(12) . . ?
O26 La1 La2 81.41(12) . . ?
La3 La1 La2 156.674(17) . . ?
O18 La2 O9 99.7(2) 2_776 1_445 ?
O18 La2 O12 109.10(19) 2_776 1_455 ?
O9 La2 O12 88.7(2) 1_445 1_455 ?
O18 La2 O1 109.32(18) 2_776 . ?
O9 La2 O1 108.45(19) 1_445 . ?
O12 La2 O1 134.09(16) 1_455 . ?
O18 La2 O11 164.70(18) 2_776 1_455 ?
O9 La2 O11 84.18(19) 1_445 1_455 ?
O12 La2 O11 55.95(17) 1_455 1_455 ?
O1 La2 O11 83.06(16) . 1_455 ?
O18 La2 O2 99.33(19) 2_776 . ?
O9 La2 O2 158.32(19) 1_445 . ?
O12 La2 O2 94.76(17) 1_455 . ?
O1 La2 O2 54.94(16) . . ?
O11 La2 O2 80.16(17) 1_455 . ?
O18 La2 C87 137.4(2) 2_776 1_455 ?
O9 La2 C87 85.5(2) 1_445 1_455 ?
O12 La2 C87 28.3(2) 1_455 1_455 ?
O1 La2 C87 108.9(2) . 1_455 ?
O11 La2 C87 27.6(2) 1_455 1_455 ?
O2 La2 C87 87.50(17) . 1_455 ?
O18 La2 C45 107.6(2) 2_776 . ?
O9 La2 C45 134.3(2) 1_445 . ?
O12 La2 C45 114.74(19) 1_455 . ?
O1 La2 C45 27.84(18) . . ?
O11 La2 C45 78.97(19) 1_455 . ?
O2 La2 C45 27.17(17) . . ?
C87 La2 C45 97.5(2) 1_455 . ?
O18 La2 O10 80.32(18) 2_776 1_445 ?
O9 La2 O10 48.83(17) 1_445 1_445 ?
O12 La2 O10 137.46(17) 1_455 1_445 ?
O1 La2 O10 73.49(15) . 1_445 ?
O11 La2 O10 112.61(17) 1_455 1_445 ?
O2 La2 O10 125.38(14) . 1_445 ?
C87 La2 O10 128.84(19) 1_455 1_445 ?
C45 La2 O10 100.37(17) . 1_445 ?
O18 La2 C22 22.8(2) 2_776 2_776 ?
O9 La2 C22 101.4(2) 1_445 2_776 ?
O12 La2 C22 131.6(2) 1_455 2_776 ?
O1 La2 C22 87.5(2) . 2_776 ?
O11 La2 C22 170.2(2) 1_455 2_776 ?
O2 La2 C22 92.27(18) . 2_776 ?
C87 La2 C22 159.4(2) 1_455 2_776 ?
C45 La2 C22 91.4(2) . 2_776 ?
O10 La2 C22 66.83(19) 1_445 2_776 ?
O18 La2 C73 90.56(19) 2_776 1_445 ?
O9 La2 C73 23.24(17) 1_445 1_445 ?
O12 La2 C73 111.94(18) 1_455 1_445 ?
O1 La2 C73 91.82(16) . 1_445 ?
O11 La2 C73 98.18(18) 1_455 1_445 ?
O2 La2 C73 146.74(16) . 1_445 ?
C87 La2 C73 106.45(19) 1_455 1_445 ?
C45 La2 C73 119.63(19) . 1_445 ?
O10 La2 C73 25.58(14) 1_445 1_445 ?
C22 La2 C73 84.72(19) 2_776 1_445 ?
O18 La2 La1 84.15(14) 2_776 . ?
O9 La2 La1 85.01(15) 1_445 . ?
O12 La2 La1 166.16(13) 1_455 . ?
O1 La2 La1 38.58(11) . . ?
O11 La2 La1 111.01(12) 1_455 . ?
O2 La2 La1 86.72(11) . . ?
C87 La2 La1 138.44(19) 1_455 . ?
C45 La2 La1 62.79(14) . . ?
O10 La2 La1 38.68(9) 1_445 . ?
C22 La2 La1 61.98(17) 2_776 . ?
C73 La2 La1 62.64(12) 1_445 . ?
O14 La3 O8 100.93(19) . 2_775 ?
O14 La3 O22 100.8(2) . 1_545 ?
O8 La3 O22 91.13(19) 2_775 1_545 ?
O14 La3 O24 96.02(18) . 1_445 ?
O8 La3 O24 116.07(18) 2_775 1_445 ?
O22 La3 O24 144.57(17) 1_545 1_445 ?
O14 La3 O23 149.8(2) . 1_445 ?
O8 La3 O23 101.82(19) 2_775 1_445 ?
O22 La3 O23 98.32(19) 1_545 1_445 ?
O24 La3 O23 56.00(16) 1_445 1_445 ?
O14 La3 O21 90.62(19) . 1_545 ?
O8 La3 O21 146.28(18) 2_775 1_545 ?
O22 La3 O21 55.42(18) 1_545 1_545 ?
O24 La3 O21 93.72(17) 1_445 1_545 ?
O23 La3 O21 81.24(18) 1_445 1_545 ?
O14 La3 C44 123.6(2) . 1_445 ?
O8 La3 C44 112.9(2) 2_775 1_445 ?
O22 La3 C44 121.3(2) 1_545 1_445 ?
O24 La3 C44 28.86(18) 1_445 1_445 ?
O23 La3 C44 27.25(18) 1_445 1_445 ?
O21 La3 C44 85.2(2) 1_545 1_445 ?
O14 La3 C37 97.2(2) . 1_545 ?
O8 La3 C37 119.0(2) 2_775 1_545 ?
O22 La3 C37 28.1(2) 1_545 1_545 ?
O24 La3 C37 119.1(2) 1_445 1_545 ?
O23 La3 C37 88.8(2) 1_445 1_545 ?
O21 La3 C37 27.35(19) 1_545 1_545 ?
C44 La3 C37 103.3(2) 1_445 1_545 ?
O14 La3 O7 77.28(18) . 2_775 ?
O8 La3 O7 49.96(17) 2_775 2_775 ?
O22 La3 O7 138.49(17) 1_545 2_775 ?
O24 La3 O7 75.60(15) 1_445 2_775 ?
O23 La3 O7 103.01(16) 1_445 2_775 ?
O21 La3 O7 162.71(17) 1_545 2_775 ?
C44 La3 O7 91.20(17) 1_445 2_775 ?
C37 La3 O7 165.03(19) 1_545 2_775 ?
O14 La3 C80 86.5(2) . 2_775 ?
O8 La3 C80 24.47(17) 2_775 2_775 ?
O22 La3 C80 113.39(19) 1_545 2_775 ?
O24 La3 C80 98.48(17) 1_445 2_775 ?
O23 La3 C80 106.94(19) 1_445 2_775 ?
O21 La3 C80 167.70(18) 1_545 2_775 ?
C44 La3 C80 106.3(2) 1_445 2_775 ?
C37 La3 C80 141.4(2) 1_545 2_775 ?
O7 La3 C80 25.88(15) 2_775 2_775 ?
O14 La3 C1 17.55(19) . . ?
O8 La3 C1 100.77(19) 2_775 . ?
O22 La3 C1 118.3(2) 1_545 . ?
O24 La3 C1 80.36(17) 1_445 . ?
O23 La3 C1 136.18(18) 1_445 . ?
O21 La3 C1 99.45(19) 1_545 . ?
C44 La3 C1 108.9(2) 1_445 . ?
C37 La3 C1 111.8(2) 1_545 . ?
O7 La3 C1 65.73(18) 2_775 . ?
C80 La3 C1 81.14(19) 2_775 . ?
O14 La3 La1 77.68(14) . . ?
O8 La3 La1 86.80(13) 2_775 . ?
O22 La3 La1 177.10(14) 1_545 . ?
O24 La3 La1 38.31(11) 1_445 . ?
O23 La3 La1 84.09(11) 1_445 . ?
O21 La3 La1 126.78(13) 1_545 . ?
C44 La3 La1 61.48(14) 1_445 . ?
C37 La3 La1 154.14(18) 1_545 . ?
O7 La3 La1 38.92(10) 2_775 . ?
C80 La3 La1 64.21(13) 2_775 . ?
C1 La3 La1 60.27(14) . . ?
C45 O1 La2 93.6(4) . . ?
C45 O1 La1 138.9(4) . . ?
La2 O1 La1 105.93(17) . . ?
C45 O2 La2 91.2(4) . . ?
C57 O3 C58 114.0(5) . . ?
C55 O4 C59 115.3(6) . . ?
C65 O5 C91 118.7(6) . . ?
C61 O6 C66 114.5(5) . . ?
C80 O7 Cd1 162.4(5) . 2_775 ?
C80 O7 La1 162.4(5) . 2_775 ?
Cd1 O7 La1 0.0 2_775 2_775 ?
C80 O7 La3 77.6(4) . 2_775 ?
Cd1 O7 La3 92.92(15) 2_775 2_775 ?
La1 O7 La3 92.92(15) 2_775 2_775 ?
C80 O8 Cd3 108.6(4) . 2_775 ?
C80 O8 La3 108.6(4) . 2_775 ?
Cd3 O8 La3 0.0 2_775 2_775 ?
C73 O9 Cd2 111.0(4) . 1_665 ?
C73 O9 La2 111.0(4) . 1_665 ?
Cd2 O9 La2 0.0 1_665 1_665 ?
C73 O10 Cd1 153.8(4) . 1_665 ?
C73 O10 La1 153.8(4) . 1_665 ?
Cd1 O10 La1 0.0 1_665 1_665 ?
C73 O10 La2 78.6(4) . 1_665 ?
Cd1 O10 La2 92.94(14) 1_665 1_665 ?
La1 O10 La2 92.94(14) 1_665 1_665 ?
C87 O11 Cd2 88.1(4) . 1_655 ?
C87 O11 La2 88.1(4) . 1_655 ?
Cd2 O11 La2 0.0 1_655 1_655 ?
C87 O12 Cd2 91.1(4) . 1_655 ?
C87 O12 La2 91.1(4) . 1_655 ?
Cd2 O12 La2 0.0 1_655 1_655 ?
C1 O13 La1 142.7(4) . . ?
C1 O14 La3 130.3(5) . . ?
C9 O15 C14 114.1(6) . . ?
C15 O16 C11 122.6(8) . . ?
C22 O17 Cd1 152.9(5) . 2_776 ?
C22 O17 La1 152.9(5) . 2_776 ?
Cd1 O17 La1 0.0 2_776 2_776 ?
C22 O18 Cd2 113.3(5) . 2_776 ?
C22 O18 La2 113.3(5) . 2_776 ?
Cd2 O18 La2 0.0 2_776 2_776 ?
C24 O19 C30 116.8(6) . . ?
C28 O20 C29 121.2(8) . . ?
C37 O21 Cd3 87.1(4) . 1_565 ?
C37 O21 La3 87.1(4) . 1_565 ?
Cd3 O21 La3 0.0 1_565 1_565 ?
C37 O22 Cd3 96.4(4) . 1_565 ?
C37 O22 La3 96.4(4) . 1_565 ?
Cd3 O22 La3 0.0 1_565 1_565 ?
C44 O23 Cd3 91.2(4) . 1_665 ?
C44 O23 La3 91.2(4) . 1_665 ?
Cd3 O23 La3 0.0 1_665 1_665 ?
C44 O24 Cd3 89.7(4) . 1_665 ?
C44 O24 La3 89.7(4) . 1_665 ?
Cd3 O24 La3 0.0 1_665 1_665 ?
C44 O24 La1 132.6(4) . 1_665 ?
Cd3 O24 La1 105.58(16) 1_665 1_665 ?
La3 O24 La1 105.58(16) 1_665 1_665 ?
C44 O24 Cd1 132.6(4) . 1_665 ?
Cd3 O24 Cd1 105.58(16) 1_665 1_665 ?
La3 O24 Cd1 105.58(16) 1_665 1_665 ?
La1 O24 Cd1 0.00(2) 1_665 1_665 ?
C88 O25 La1 137.4(5) . . ?
C88 N1 C90 120.4(9) . . ?
C88 N1 C89 125.3(9) . . ?
C90 N1 C89 114.3(9) . . ?
O14 C1 O13 126.7(7) . . ?
O14 C1 C2 116.3(7) . . ?
O13 C1 C2 117.0(6) . . ?
O14 C1 La3 32.2(3) . . ?
O13 C1 La3 94.8(4) . . ?
C2 C1 La3 148.0(5) . . ?
C3 C2 C7 118.5(7) . . ?
C3 C2 C1 122.1(6) . . ?
C7 C2 C1 119.2(6) . . ?
C2 C3 C4 121.5(7) . . ?
C3 C4 C5 119.3(7) . . ?
C4 C5 C6 117.5(7) . . ?
C4 C5 C8 122.2(7) . . ?
C6 C5 C8 120.2(7) . . ?
C7 C6 C5 122.0(7) . . ?
C6 C7 C2 121.0(7) . . ?
C13 C8 C9 115.6(7) . . ?
C13 C8 C5 119.7(6) . . ?
C9 C8 C5 124.7(7) . . ?
C10 C9 O15 118.9(6) . . ?
C10 C9 C8 123.4(7) . . ?
O15 C9 C8 117.6(6) . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 C23 120.2(6) . . ?
C11 C10 C23 120.4(7) . . ?
O16 C11 C12 121.3(6) . . ?
O16 C11 C10 119.3(6) . . ?
C12 C11 C10 119.3(7) . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 C16 117.6(6) . . ?
C11 C12 C16 122.4(7) . . ?
C12 C13 C8 122.4(7) . . ?
C21 C16 C17 116.3(8) . . ?
C21 C16 C12 121.6(8) . . ?
C17 C16 C12 121.9(7) . . ?
C16 C17 C18 122.5(9) . . ?
C19 C18 C17 119.3(8) . . ?
C18 C19 C20 120.5(7) . . ?
C18 C19 C22 119.6(7) . . ?
C20 C19 C22 119.6(7) . . ?
C19 C20 C21 115.5(8) . . ?
C16 C21 C20 124.3(9) . . ?
O18 C22 O17 127.3(6) . . ?
O18 C22 C19 116.7(7) . . ?
O17 C22 C19 116.0(6) . . ?
O18 C22 La2 43.9(3) . 2_776 ?
O17 C22 La2 83.4(4) . 2_776 ?
C19 C22 La2 160.4(5) . 2_776 ?
C28 C23 C24 119.0(6) . . ?
C28 C23 C10 121.7(6) . . ?
C24 C23 C10 119.1(6) . . ?
O19 C24 C25 120.4(6) . . ?
O19 C24 C23 117.8(6) . . ?
C25 C24 C23 121.7(6) . . ?
C26 C25 C24 116.0(6) . . ?
C26 C25 C38 117.8(6) . . ?
C24 C25 C38 125.7(6) . . ?
C27 C26 C25 124.6(6) . . ?
C26 C27 C28 116.8(6) . . ?
C26 C27 C31 117.8(6) . . ?
C28 C27 C31 124.9(6) . . ?
O20 C28 C23 119.8(6) . . ?
O20 C28 C27 118.4(6) . . ?
C23 C28 C27 121.8(6) . . ?
C36 C31 C32 118.0(6) . . ?
C36 C31 C27 124.3(6) . . ?
C32 C31 C27 117.7(6) . . ?
C33 C32 C31 120.5(7) . . ?
C32 C33 C34 120.7(7) . . ?
C33 C34 C35 119.3(6) . . ?
C33 C34 C37 119.5(6) . . ?
C35 C34 C37 121.2(7) . . ?
C36 C35 C34 120.1(7) . . ?
C31 C36 C35 121.5(7) . . ?
O21 C37 O22 121.0(7) . . ?
O21 C37 C34 122.4(7) . . ?
O22 C37 C34 116.6(7) . . ?
O21 C37 Cd3 65.5(4) . 1_565 ?
O22 C37 Cd3 55.5(4) . 1_565 ?
C34 C37 Cd3 170.8(6) . 1_565 ?
O21 C37 La3 65.5(4) . 1_565 ?
O22 C37 La3 55.5(4) . 1_565 ?
C34 C37 La3 170.8(6) . 1_565 ?
Cd3 C37 La3 0.0 1_565 1_565 ?
C43 C38 C39 118.0(6) . . ?
C43 C38 C25 118.9(7) . . ?
C39 C38 C25 122.9(6) . . ?
C40 C39 C38 121.7(6) . . ?
C39 C40 C41 121.6(7) . . ?
C42 C41 C40 116.2(6) . . ?
C42 C41 C44 123.3(6) . . ?
C40 C41 C44 120.5(7) . . ?
C41 C42 C43 122.2(7) . . ?
C38 C43 C42 120.3(7) . . ?
O23 C44 O24 122.6(7) . . ?
O23 C44 C41 123.7(6) . . ?
O24 C44 C41 113.7(7) . . ?
O23 C44 Cd3 61.6(4) . 1_665 ?
O24 C44 Cd3 61.4(4) . 1_665 ?
C41 C44 Cd3 171.0(6) . 1_665 ?
O23 C44 La3 61.6(4) . 1_665 ?
O24 C44 La3 61.4(4) . 1_665 ?
C41 C44 La3 171.0(6) . 1_665 ?
Cd3 C44 La3 0.0 1_665 1_665 ?
O2 C45 O1 119.9(6) . . ?
O2 C45 C46 123.3(6) . . ?
O1 C45 C46 116.8(6) . . ?
O2 C45 La2 61.6(4) . . ?
O1 C45 La2 58.5(3) . . ?
C46 C45 La2 173.4(5) . . ?
C47 C46 C51 119.9(6) . . ?
C47 C46 C45 120.2(5) . . ?
C51 C46 C45 119.5(6) . . ?
C46 C47 C48 119.7(6) . . ?
C49 C48 C47 120.8(7) . . ?
C48 C49 C50 118.8(7) . . ?
C48 C49 C52 119.7(7) . . ?
C50 C49 C52 121.4(6) . . ?
C51 C50 C49 122.1(6) . . ?
C50 C51 C46 118.5(7) . . ?
C53 C52 C57 117.9(6) . . ?
C53 C52 C49 117.8(6) . . ?
C57 C52 C49 124.2(6) . . ?
C52 C53 C54 122.1(6) . . ?
C55 C54 C53 117.8(6) . . ?
C55 C54 C81 124.9(6) . . ?
C53 C54 C81 117.0(5) . . ?
C54 C55 C56 121.9(6) . . ?
C54 C55 O4 120.3(6) . . ?
C56 C55 O4 117.7(6) . . ?
C57 C56 C55 119.4(6) . . ?
C57 C56 C60 119.2(6) . . ?
C55 C56 C60 121.3(6) . . ?
C56 C57 O3 119.0(5) . . ?
C56 C57 C52 120.7(6) . . ?
O3 C57 C52 120.1(6) . . ?
C61 C60 C65 119.6(6) . . ?
C61 C60 C56 118.4(6) . . ?
C65 C60 C56 122.0(6) . . ?
C60 C61 C62 122.9(6) . . ?
C60 C61 O6 118.4(5) . . ?
C62 C61 O6 118.7(6) . . ?
C63 C62 C61 116.9(6) . . ?
C63 C62 C67 117.7(6) . . ?
C61 C62 C67 124.9(6) . . ?
C62 C63 C64 123.2(6) . . ?
C63 C64 C65 118.1(6) . . ?
C63 C64 C74 118.0(5) . . ?
C65 C64 C74 123.9(6) . . ?
O5 C65 C60 123.1(6) . . ?
O5 C65 C64 117.6(6) . . ?
C60 C65 C64 119.3(6) . . ?
C72 C67 C68 118.7(6) . . ?
C72 C67 C62 119.1(6) . . ?
C68 C67 C62 122.0(6) . . ?
C67 C68 C69 120.9(6) . . ?
C70 C69 C68 118.8(6) . . ?
C71 C70 C69 119.3(6) . . ?
C71 C70 C73 119.5(6) . . ?
C69 C70 C73 121.0(6) . . ?
C72 C71 C70 121.9(6) . . ?
C71 C72 C67 120.0(6) . . ?
O9 C73 O10 121.6(6) . . ?
O9 C73 C70 120.5(6) . . ?
O10 C73 C70 117.9(6) . . ?
O9 C73 La2 45.7(3) . 1_665 ?
O10 C73 La2 75.8(3) . 1_665 ?
C70 C73 La2 166.2(4) . 1_665 ?
C75 C74 C79 119.2(6) . . ?
C75 C74 C64 120.7(6) . . ?
C79 C74 C64 119.6(6) . . ?
C74 C75 C76 121.9(6) . . ?
C75 C76 C77 119.4(6) . . ?
C76 C77 C78 118.3(6) . . ?
C76 C77 C80 120.3(5) . . ?
C78 C77 C80 121.3(6) . . ?
C79 C78 C77 121.0(7) . . ?
C78 C79 C74 120.1(6) . . ?
O8 C80 O7 122.1(6) . . ?
O8 C80 C77 120.5(6) . . ?
O7 C80 C77 117.4(6) . . ?
O8 C80 La3 46.9(3) . 2_775 ?
O7 C80 La3 76.6(4) . 2_775 ?
C77 C80 La3 163.2(4) . 2_775 ?
C82 C81 C86 118.6(6) . . ?
C82 C81 C54 122.2(6) . . ?
C86 C81 C54 119.1(6) . . ?
C81 C82 C83 120.7(7) . . ?
C84 C83 C82 120.8(7) . . ?
C83 C84 C85 119.0(6) . . ?
C83 C84 C87 120.9(7) . . ?
C85 C84 C87 120.1(6) . . ?
C86 C85 C84 119.1(6) . . ?
C85 C86 C81 121.8(7) . . ?
O11 C87 O12 124.7(7) . . ?
O11 C87 C84 118.5(7) . . ?
O12 C87 C84 116.8(7) . . ?
O11 C87 Cd2 64.2(4) . 1_655 ?
O12 C87 Cd2 60.6(4) . 1_655 ?
C84 C87 Cd2 175.8(5) . 1_655 ?
O11 C87 La2 64.2(4) . 1_655 ?
O12 C87 La2 60.6(4) . 1_655 ?
C84 C87 La2 175.8(5) . 1_655 ?
Cd2 C87 La2 0.0 1_655 1_655 ?
O25 C88 N1 127.0(8) . . ?

_refine_diff_density_max         1.654
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.149

_shelxl_version_number           2014/5
####################################################################### 
# 
# 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_Mn@MOF
_database_code_depnum_ccdc_archive 'CCDC 1048254'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 Cd0.87 Mn0.63 O12'
_chemical_formula_sum            'C44 H30 Cd0.87 Mn0.63 O12'
_chemical_formula_weight         883.15

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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.957(4)
_cell_length_b                   16.460(4)
_cell_length_c                   17.300(5)
_cell_angle_alpha                106.070(6)
_cell_angle_beta                 100.850(5)
_cell_angle_gamma                113.408(5)
_cell_volume                     3770.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.778
_exptl_crystal_F_000             903
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19658
_diffrn_reflns_av_unetI/netI     0.4132
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.464
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             14714
_reflns_number_gt                6205
_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.
 
 _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    SHELX-97

_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.1361P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14714
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2675
_refine_ls_R_factor_gt           0.1472
_refine_ls_wR_factor_ref         0.4010
_refine_ls_wR_factor_gt          0.3403
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          10.400
_refine_ls_shift/su_mean         0.020

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
Mn1 Mn 0.74896(6) 0.59677(7) 0.57339(6) 0.0260(3) Uani 0.158(11) 1 d . . P . .
Cd1 Cd 0.74896(6) 0.59677(7) 0.57339(6) 0.0260(3) Uani 0.842(11) 1 d . . P . .
Mn2 Mn 0.5000 0.5000 0.5000 0.0350(11) Uani 0.942(12) 2 d S . P . .
Cd2 Cd 0.5000 0.5000 0.5000 0.0350(11) Uani 0.058(12) 2 d S . P . .
O1 O 0.6171(5) 0.5565(7) 0.6242(6) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.7422(4) 0.7096(6) 0.6943(5) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.6181(5) 0.5899(6) 1.4683(5) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.7655(5) 0.7038(7) 1.5049(6) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.5397(5) 1.3919(6) 1.4563(5) 0.038(2) Uani 1 1 d . . . . .
O6 O 0.7019(6) 1.4531(7) 1.4847(6) 0.053(3) Uani 1 1 d . . . . .
O7 O -0.1622(6) 0.5732(7) 0.6868(6) 0.047(2) Uani 1 1 d . . . . .
O8 O -0.0897(5) 0.6526(7) 0.6123(6) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.2726(6) 0.7973(7) 1.0356(6) 0.051(3) Uani 1 1 d . . . . .
O10 O 0.5761(6) 0.8080(7) 1.0411(5) 0.042(2) Uani 1 1 d . . . . .
O11 O 0.4749(7) 0.9920(7) 1.1204(6) 0.052(3) Uani 1 1 d . . . . .
O12 O 0.4543(6) 0.7011(7) 1.1435(5) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.4481(8) 0.7300(9) 0.9005(8) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.3529(8) 0.7093(10) 0.8576(9) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.3282 0.6793 0.7983 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2935(8) 0.7322(9) 0.9011(8) 0.035(3) Uani 1 1 d . . . . .
C11 C 0.3287(7) 0.7738(9) 0.9868(8) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.4234(7) 0.8001(9) 1.0368(8) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.4811(7) 0.7771(9) 0.9915(7) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.6010(9) 0.7289(13) 1.0405(10) 0.075(6) Uani 1 1 d . . . . .
H14A H 0.6468 0.7309 1.0112 0.112 Uiso 1 1 calc R U . . .
H14B H 0.5432 0.6678 1.0118 0.112 Uiso 1 1 calc R U . . .
H14C H 0.6289 0.7373 1.0983 0.112 Uiso 1 1 calc R U . . .
C15 C 0.2479(10) 0.8640(12) 1.0207(10) 0.063(5) Uani 1 1 d . . . . .
H15A H 0.3056 0.9216 1.0321 0.094 Uiso 1 1 calc R U . . .
H15B H 0.2132 0.8785 1.0575 0.094 Uiso 1 1 calc R U . . .
H15C H 0.2075 0.8385 0.9622 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5647(11) 1.0519(11) 1.1056(10) 0.069(5) Uani 1 1 d . . . . .
H16A H 0.5491 1.0818 1.0688 0.103 Uiso 1 1 calc R U . . .
H16B H 0.5899 1.0117 1.0792 0.103 Uiso 1 1 calc R U . . .
H16C H 0.6125 1.1005 1.1593 0.103 Uiso 1 1 calc R U . . .
C17 C 0.3490(8) 0.6356(11) 1.1118(9) 0.053(4) Uani 1 1 d . . . . .
H17A H 0.3371 0.5787 1.1228 0.079 Uiso 1 1 calc R U . . .
H17B H 0.3235 0.6184 1.0515 0.079 Uiso 1 1 calc R U . . .
H17C H 0.3178 0.6672 1.1406 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4628(7) 0.8492(9) 1.1307(8) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.4815(7) 0.8030(9) 1.1859(8) 0.030(3) Uani 1 1 d . . . . .
C20 C 0.5327(8) 0.8504(10) 1.2695(8) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.5613(9) 0.9463(10) 1.3061(9) 0.042(4) Uani 1 1 d . . . . .
H21 H 0.5957 0.9791 1.3644 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5414(9) 0.9955(10) 1.2604(8) 0.039(3) Uani 1 1 d . . . . .
C23 C 0.4912(8) 0.9459(10) 1.1707(8) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.5667(9) 0.8045(10) 1.3250(9) 0.043(4) Uani 1 1 d . . . . .
C25 C 0.5045(8) 0.7168(10) 1.3258(8) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.4392 0.6868 1.2933 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6370(7) 0.7137(9) 1.4170(8) 0.034(3) Uani 1 1 d . . . . .
C27 C 0.6989(9) 0.7975(11) 1.4099(9) 0.055(4) Uani 1 1 d . . . . .
H27 H 0.7654 0.8224 1.4345 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6674(9) 0.8442(11) 1.3695(8) 0.048(4) Uani 1 1 d . . . . .
H28 H 0.7114 0.9026 1.3707 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6728(9) 0.6692(11) 1.4634(9) 0.048(4) Uani 1 1 d . . . . .
C30 C 0.5607(8) 1.0945(10) 1.3007(9) 0.041(3) Uani 1 1 d . . . . .
C31 C 0.6536(9) 1.1647(12) 1.3635(9) 0.051(4) Uani 1 1 d . . . . .
H31 H 0.7029 1.1486 1.3751 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6700(9) 1.2599(11) 1.4083(9) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.7319 1.3072 1.4451 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5966(9) 1.2816(10) 1.3978(8) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.5072(10) 1.2103(12) 1.3365(10) 0.063(5) Uani 1 1 d . . . . .
H34 H 0.4563 1.2247 1.3281 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4910(10) 1.1237(12) 1.2897(10) 0.055(4) Uani 1 1 d . . . . .
H35 H 0.4305 1.0810 1.2480 0.066 Uiso 1 1 calc R U . . .
C36 C 0.6114(8) 1.3803(10) 1.4468(9) 0.039(3) Uani 1 1 d . . . . .
C37 C 0.5072(8) 0.7098(10) 0.8519(9) 0.038(3) Uani 1 1 d . . . . .
C38 C 0.6015(8) 0.7790(10) 0.8656(9) 0.046(4) Uani 1 1 d . . . . .
H38 H 0.6308 0.8385 0.9108 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6515(8) 0.7578(10) 0.8107(9) 0.037(3) Uani 1 1 d . . . . .
H39 H 0.7126 0.8042 0.8174 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6064(8) 0.6626(10) 0.7436(9) 0.039(4) Uani 1 1 d . . . . .
C41 C 0.5176(9) 0.5989(12) 0.7342(9) 0.051(4) Uani 1 1 d . . . . .
H41 H 0.4909 0.5375 0.6922 0.061 Uiso 1 1 calc R U . . .
C42 C 0.4607(8) 0.6175(11) 0.7835(8) 0.038(3) Uani 1 1 d . . . . .
H42 H 0.3970 0.5724 0.7719 0.045 Uiso 1 1 calc R U . . .
C43 C 0.6591(8) 0.6454(12) 0.6860(9) 0.041(4) Uani 1 1 d . . . . .
C44 C -0.0834(9) 0.6220(12) 0.6762(9) 0.055(4) Uani 1 1 d . . . . .
C45 C 0.0095(9) 0.6509(11) 0.7327(10) 0.053(4) Uani 1 1 d . . . . .
C46 C 0.0933(9) 0.7004(12) 0.7189(9) 0.056(4) Uani 1 1 d . . . . .
H46 H 0.0890 0.7195 0.6732 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1853(8) 0.7237(11) 0.7700(8) 0.053(4) Uani 1 1 d . . . . .
H47 H 0.2400 0.7555 0.7569 0.064 Uiso 1 1 calc R U . . .
C48 C 0.1947(8) 0.6985(10) 0.8419(8) 0.042(4) Uani 1 1 d . . . . .
C49 C 0.1113(8) 0.6603(11) 0.8660(8) 0.050(4) Uani 1 1 d . . . . .
H49 H 0.1171 0.6539 0.9183 0.060 Uiso 1 1 calc R U . . .
C50 C 0.0184(8) 0.6319(11) 0.8081(9) 0.052(4) Uani 1 1 d . . . . .
H50 H -0.0372 0.6004 0.8202 0.062 Uiso 1 1 calc R U . . .
C51 C 0.5368(9) 0.6715(10) 1.3743(8) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.4932 0.6159 1.3776 0.052 Uiso 1 1 calc R U . . .


_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
Mn1 O6 2.158(10) 1_544 ?
Mn1 O8 2.247(7) 1_655 ?
Mn1 O4 2.341(9) 1_554 ?
Mn1 O1 2.357(7) . ?
Mn1 O7 2.413(7) 1_655 ?
Mn1 O2 2.434(9) . ?
Mn1 O3 2.439(7) 1_554 ?
Mn2 O5 2.115(8) 2_677 ?
Mn2 O5 2.115(8) 1_544 ?
Mn2 O3 2.160(7) 2_667 ?
Mn2 O3 2.160(7) 1_554 ?
Mn2 O1 2.230(9) . ?
Mn2 O1 2.230(9) 2_666 ?
O1 C43 1.348(16) . ?
O2 C43 1.276(13) . ?
O3 C29 1.287(14) . ?
O3 Cd2 2.160(7) 1_556 ?
O3 Mn2 2.160(7) 1_556 ?
O3 Mn1 2.439(7) 1_556 ?
O3 Cd1 2.439(7) 1_556 ?
O4 C29 1.316(14) . ?
O4 Cd1 2.341(9) 1_556 ?
O4 Mn1 2.341(9) 1_556 ?
O5 C36 1.266(12) . ?
O5 Cd2 2.115(8) 1_566 ?
O5 Mn2 2.115(8) 1_566 ?
O6 C36 1.335(15) . ?
O6 Cd1 2.158(10) 1_566 ?
O6 Mn1 2.158(10) 1_566 ?
O7 C44 1.274(14) . ?
O7 Cd1 2.413(7) 1_455 ?
O7 Mn1 2.413(7) 1_455 ?
O8 C44 1.338(15) . ?
O8 Cd1 2.247(7) 1_455 ?
O8 Mn1 2.247(7) 1_455 ?
O9 C15 1.375(15) . ?
O9 C11 1.430(14) . ?
O10 C13 1.396(12) . ?
O10 C14 1.504(17) . ?
O11 C23 1.356(11) . ?
O11 C16 1.498(16) . ?
O12 C19 1.470(14) . ?
O12 C17 1.473(14) . ?
C8 C9 1.413(14) . ?
C8 C13 1.430(16) . ?
C8 C37 1.449(16) . ?
C9 C10 1.414(16) . ?
C10 C11 1.343(17) . ?
C10 C48 1.492(15) . ?
C11 C12 1.413(13) . ?
C12 C13 1.411(15) . ?
C12 C18 1.474(18) . ?
C18 C23 1.383(17) . ?
C18 C19 1.434(12) . ?
C19 C20 1.339(17) . ?
C20 C21 1.367(18) . ?
C20 C24 1.523(14) . ?
C21 C22 1.359(14) . ?
C22 C23 1.423(18) . ?
C22 C30 1.459(18) . ?
C24 C25 1.394(16) . ?
C24 C28 1.422(16) . ?
C25 C51 1.418(15) . ?
C26 C27 1.397(16) . ?
C26 C51 1.405(15) . ?
C26 C29 1.412(13) . ?
C27 C28 1.343(15) . ?
C30 C35 1.379(16) . ?
C30 C31 1.43(2) . ?
C31 C32 1.431(19) . ?
C32 C33 1.350(15) . ?
C33 C34 1.395(19) . ?
C33 C36 1.507(18) . ?
C34 C35 1.32(2) . ?
C37 C38 1.403(16) . ?
C37 C42 1.428(18) . ?
C38 C39 1.410(16) . ?
C39 C40 1.450(18) . ?
C40 C41 1.331(17) . ?
C40 C43 1.459(16) . ?
C41 C42 1.419(16) . ?
C44 C45 1.420(17) . ?
C44 Cd1 2.722(12) 1_455 ?
C45 C46 1.369(16) . ?
C45 C50 1.417(16) . ?
C46 C47 1.400(15) . ?
C47 C48 1.416(15) . ?
C48 C49 1.424(15) . ?
C49 C50 1.433(15) . ?

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
O6 Mn1 O8 99.2(3) 1_544 1_655 ?
O6 Mn1 O4 112.0(3) 1_544 1_554 ?
O8 Mn1 O4 88.8(3) 1_655 1_554 ?
O6 Mn1 O1 96.4(4) 1_544 . ?
O8 Mn1 O1 143.3(3) 1_655 . ?
O4 Mn1 O1 115.6(3) 1_554 . ?
O6 Mn1 O7 91.5(3) 1_544 1_655 ?
O8 Mn1 O7 57.2(3) 1_655 1_655 ?
O4 Mn1 O7 142.0(3) 1_554 1_655 ?
O1 Mn1 O7 89.6(3) . 1_655 ?
O6 Mn1 O2 152.1(3) 1_544 . ?
O8 Mn1 O2 99.5(3) 1_655 . ?
O4 Mn1 O2 88.9(3) 1_554 . ?
O1 Mn1 O2 56.8(3) . . ?
O7 Mn1 O2 81.6(3) 1_655 . ?
O6 Mn1 O3 84.2(3) 1_544 1_554 ?
O8 Mn1 O3 140.0(3) 1_655 1_554 ?
O4 Mn1 O3 54.1(3) 1_554 1_554 ?
O1 Mn1 O3 74.4(3) . 1_554 ?
O7 Mn1 O3 162.8(3) 1_655 1_554 ?
O2 Mn1 O3 94.5(2) . 1_554 ?
O5 Mn2 O5 180.0 2_677 1_544 ?
O5 Mn2 O3 86.2(3) 2_677 2_667 ?
O5 Mn2 O3 93.8(3) 1_544 2_667 ?
O5 Mn2 O3 93.8(3) 2_677 1_554 ?
O5 Mn2 O3 86.2(3) 1_544 1_554 ?
O3 Mn2 O3 180.0 2_667 1_554 ?
O5 Mn2 O1 93.1(3) 2_677 . ?
O5 Mn2 O1 86.9(3) 1_544 . ?
O3 Mn2 O1 97.3(3) 2_667 . ?
O3 Mn2 O1 82.7(3) 1_554 . ?
O5 Mn2 O1 86.9(3) 2_677 2_666 ?
O5 Mn2 O1 93.1(3) 1_544 2_666 ?
O3 Mn2 O1 82.7(3) 2_667 2_666 ?
O3 Mn2 O1 97.3(3) 1_554 2_666 ?
O1 Mn2 O1 180.0 . 2_666 ?
C43 O1 Mn2 126.4(6) . . ?
C43 O1 Mn1 92.0(5) . . ?
Mn2 O1 Mn1 97.4(3) . . ?
C43 O2 Mn1 90.4(8) . . ?
C29 O3 Cd2 153.4(8) . 1_556 ?
C29 O3 Mn2 153.4(8) . 1_556 ?
Cd2 O3 Mn2 0.0 1_556 1_556 ?
C29 O3 Mn1 94.1(6) . 1_556 ?
Cd2 O3 Mn1 96.9(3) 1_556 1_556 ?
Mn2 O3 Mn1 96.9(3) 1_556 1_556 ?
C29 O3 Cd1 94.1(6) . 1_556 ?
Cd2 O3 Cd1 96.9(3) 1_556 1_556 ?
Mn2 O3 Cd1 96.9(3) 1_556 1_556 ?
Mn1 O3 Cd1 0.00(4) 1_556 1_556 ?
C29 O4 Cd1 97.9(6) . 1_556 ?
C29 O4 Mn1 97.9(6) . 1_556 ?
Cd1 O4 Mn1 0.0 1_556 1_556 ?
C36 O5 Cd2 142.0(8) . 1_566 ?
C36 O5 Mn2 142.0(8) . 1_566 ?
Cd2 O5 Mn2 0.0 1_566 1_566 ?
C36 O6 Cd1 127.7(8) . 1_566 ?
C36 O6 Mn1 127.7(8) . 1_566 ?
Cd1 O6 Mn1 0.0 1_566 1_566 ?
C44 O7 Cd1 89.7(7) . 1_455 ?
C44 O7 Mn1 89.7(7) . 1_455 ?
Cd1 O7 Mn1 0.0 1_455 1_455 ?
C44 O8 Cd1 95.4(6) . 1_455 ?
C44 O8 Mn1 95.4(6) . 1_455 ?
Cd1 O8 Mn1 0.0 1_455 1_455 ?
C15 O9 C11 114.1(9) . . ?
C13 O10 C14 114.9(10) . . ?
C23 O11 C16 112.7(9) . . ?
C19 O12 C17 114.1(9) . . ?
C9 C8 C13 115.3(9) . . ?
C9 C8 C37 120.1(11) . . ?
C13 C8 C37 124.5(10) . . ?
C8 C9 C10 122.8(12) . . ?
C11 C10 C9 118.3(10) . . ?
C11 C10 C48 129.0(10) . . ?
C9 C10 C48 112.5(12) . . ?
C10 C11 C12 124.2(11) . . ?
C10 C11 O9 121.9(9) . . ?
C12 C11 O9 114.0(11) . . ?
C11 C12 C13 116.0(11) . . ?
C11 C12 C18 123.8(10) . . ?
C13 C12 C18 120.1(9) . . ?
O10 C13 C12 115.5(10) . . ?
O10 C13 C8 121.1(9) . . ?
C12 C13 C8 123.3(9) . . ?
C23 C18 C19 115.7(11) . . ?
C23 C18 C12 121.4(9) . . ?
C19 C18 C12 122.7(11) . . ?
C20 C19 C18 123.4(12) . . ?
C20 C19 O12 120.0(9) . . ?
C18 C19 O12 116.0(10) . . ?
C19 C20 C21 118.6(11) . . ?
C19 C20 C24 123.3(12) . . ?
C21 C20 C24 117.9(11) . . ?
C22 C21 C20 122.4(13) . . ?
C21 C22 C23 118.8(12) . . ?
C21 C22 C30 122.5(12) . . ?
C23 C22 C30 118.4(10) . . ?
O11 C23 C18 117.3(11) . . ?
O11 C23 C22 121.8(12) . . ?
C18 C23 C22 120.8(10) . . ?
C25 C24 C28 117.1(10) . . ?
C25 C24 C20 122.5(10) . . ?
C28 C24 C20 119.8(10) . . ?
C24 C25 C51 122.8(11) . . ?
C27 C26 C51 118.6(10) . . ?
C27 C26 C29 121.8(10) . . ?
C51 C26 C29 119.6(11) . . ?
C28 C27 C26 123.5(11) . . ?
C27 C28 C24 120.0(12) . . ?
O3 C29 O4 113.2(9) . . ?
O3 C29 C26 123.3(11) . . ?
O4 C29 C26 123.4(11) . . ?
C35 C30 C31 116.3(14) . . ?
C35 C30 C22 123.9(13) . . ?
C31 C30 C22 119.4(11) . . ?
C30 C31 C32 119.5(11) . . ?
C33 C32 C31 120.7(13) . . ?
C32 C33 C34 117.3(14) . . ?
C32 C33 C36 121.6(12) . . ?
C34 C33 C36 121.0(11) . . ?
C35 C34 C33 123.6(13) . . ?
C34 C35 C30 122.2(14) . . ?
O5 C36 O6 121.1(12) . . ?
O5 C36 C33 120.1(11) . . ?
O6 C36 C33 118.7(10) . . ?
C38 C37 C42 121.3(12) . . ?
C38 C37 C8 122.6(14) . . ?
C42 C37 C8 115.8(11) . . ?
C37 C38 C39 119.8(14) . . ?
C38 C39 C40 119.1(11) . . ?
C41 C40 C39 118.9(12) . . ?
C41 C40 C43 123.9(15) . . ?
C39 C40 C43 117.1(11) . . ?
C40 C41 C42 124.9(15) . . ?
C41 C42 C37 115.8(12) . . ?
O2 C43 O1 120.7(10) . . ?
O2 C43 C40 122.5(15) . . ?
O1 C43 C40 116.8(11) . . ?
O7 C44 O8 117.6(10) . . ?
O7 C44 C45 122.9(12) . . ?
O8 C44 C45 119.4(11) . . ?
O7 C44 Cd1 62.4(6) . 1_455 ?
O8 C44 Cd1 55.3(5) . 1_455 ?
C45 C44 Cd1 171.0(12) . 1_455 ?
C46 C45 C50 117.4(11) . . ?
C46 C45 C44 122.2(12) . . ?
C50 C45 C44 120.3(11) . . ?
C45 C46 C47 123.4(11) . . ?
C46 C47 C48 119.7(10) . . ?
C47 C48 C49 118.6(9) . . ?
C47 C48 C10 119.3(10) . . ?
C49 C48 C10 120.7(10) . . ?
C48 C49 C50 118.5(10) . . ?
C45 C50 C49 121.3(10) . . ?
C26 C51 C25 117.6(11) . . ?

_refine_diff_density_max         1.917
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.244

_shelxl_version_number           2014/5

