# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_4124
_database_code_depnum_ccdc_archive 'CCDC 1850918'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 1-Eu


_audit_creation_method           SHELXL-97

_chemical_formula_sum            'C99 H111 Eu N6 O9'
_chemical_formula_weight         1680.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_Int_Tables_number      19

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

_cell_length_a                   11.2061(5)
_cell_length_b                   23.9366(11)
_cell_length_c                   31.4661(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8440.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4621
_cell_measurement_temperature    143
_cell_measurement_theta_max      17.59
_cell_measurement_theta_min      2.49
_exptl_crystal_colour            colorless
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3528
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            75829
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_sigmaI/netI    0.2185
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.54
_reflns_number_total             18996
_reflns_number_gt                8634
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(14)
_refine_ls_number_reflns         18996
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.958
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.78551(3) 0.00001(2) 0.009969(11) 0.03754(11) Uani 1 1 d . . .
O1 O 0.7620(6) 0.0944(2) 0.0071(2) 0.0436(18) Uani 1 1 d . . .
O2 O 0.8998(5) 0.0186(2) -0.05028(15) 0.0382(15) Uani 1 1 d . . .
O3 O 0.6158(5) -0.01579(18) -0.02608(16) 0.0367(14) Uani 1 1 d . . .
O4 O 0.7997(6) -0.0934(2) 0.00067(19) 0.0404(17) Uani 1 1 d . . .
O5 O 0.7026(4) -0.0037(3) 0.07737(14) 0.0398(12) Uani 1 1 d . . .
O6 O 0.9564(4) -0.0042(3) 0.05225(13) 0.0357(12) Uani 1 1 d . . .
C1 C 0.7376(9) 0.1178(4) -0.0297(3) 0.041(3) Uani 1 1 d . . .
C2 C 0.6111(10) 0.1284(4) -0.0387(3) 0.046(3) Uani 1 1 d . . .
H2 H 0.5537 0.1196 -0.0184 0.061 Uiso 1 1 calc R . .
C3 C 0.5775(9) 0.1509(3) -0.0760(3) 0.048(3) Uani 1 1 d . . .
H3 H 0.4973 0.1590 -0.0804 0.064 Uiso 1 1 calc R . .
C4 C 0.6604(11) 0.1626(4) -0.1090(3) 0.044(3) Uani 1 1 d . . .
C5 C 0.6247(11) 0.1844(4) -0.1483(4) 0.062(3) Uani 1 1 d . . .
H5 H 0.5444 0.1915 -0.1534 0.083 Uiso 1 1 calc R . .
C6 C 0.7087(14) 0.1954(4) -0.1799(3) 0.064(4) Uani 1 1 d . . .
H6 H 0.6859 0.2106 -0.2058 0.085 Uiso 1 1 calc R . .
C7 C 0.8287(12) 0.1829(4) -0.1713(3) 0.061(4) Uani 1 1 d . . .
H7 H 0.8851 0.1895 -0.1924 0.082 Uiso 1 1 calc R . .
C8 C 0.8656(10) 0.1618(4) -0.1339(3) 0.049(3) Uani 1 1 d . . .
H8 H 0.9459 0.1536 -0.1299 0.065 Uiso 1 1 calc R . .
C9 C 0.7833(12) 0.1520(3) -0.1006(3) 0.043(2) Uani 1 1 d . . .
C10 C 0.8212(9) 0.1289(3) -0.0607(3) 0.036(2) Uani 1 1 d . . .
C11 C 0.9489(9) 0.1164(4) -0.0528(3) 0.038(2) Uani 1 1 d . . .
C12 C 1.0366(8) 0.1575(3) -0.0471(2) 0.038(2) Uani 1 1 d . . .
C13 C 1.0091(9) 0.2156(4) -0.0486(3) 0.049(3) Uani 1 1 d . . .
H13 H 0.9308 0.2266 -0.0538 0.066 Uiso 1 1 calc R . .
C14 C 1.0941(11) 0.2553(4) -0.0427(3) 0.058(3) Uani 1 1 d . . .
H14 H 1.0729 0.2928 -0.0433 0.077 Uiso 1 1 calc R . .
C15 C 1.2122(10) 0.2404(4) -0.0359(3) 0.058(3) Uani 1 1 d . . .
H15 H 1.2699 0.2679 -0.0322 0.077 Uiso 1 1 calc R . .
C16 C 1.2437(9) 0.1857(4) -0.0346(3) 0.057(3) Uani 1 1 d . . .
H16 H 1.3229 0.1760 -0.0298 0.075 Uiso 1 1 calc R . .
C17 C 1.1583(8) 0.1438(4) -0.0405(2) 0.041(2) Uani 1 1 d . . .
C18 C 1.1888(8) 0.0853(4) -0.0385(3) 0.046(2) Uani 1 1 d . . .
H18 H 1.2679 0.0744 -0.0351 0.062 Uiso 1 1 calc R . .
C19 C 1.1015(8) 0.0463(4) -0.0415(2) 0.042(2) Uani 1 1 d . . .
H19 H 1.1227 0.0089 -0.0391 0.056 Uiso 1 1 calc R . .
C20 C 0.9807(8) 0.0594(3) -0.0481(2) 0.035(2) Uani 1 1 d . . .
C21 C 0.5420(7) -0.0573(3) -0.0195(2) 0.032(2) Uani 1 1 d . . .
C22 C 0.4310(8) -0.0468(3) 0.0004(2) 0.044(2) Uani 1 1 d . . .
H22 H 0.4117 -0.0101 0.0071 0.059 Uiso 1 1 calc R . .
C23 C 0.3516(7) -0.0871(3) 0.0101(3) 0.043(2) Uani 1 1 d . . .
H23 H 0.2804 -0.0780 0.0235 0.057 Uiso 1 1 calc R . .
C24 C 0.3775(7) -0.1450(3) -0.0004(2) 0.039(2) Uani 1 1 d . . .
C25 C 0.2989(8) -0.1884(3) 0.0121(3) 0.044(2) Uani 1 1 d . . .
H25 H 0.2280 -0.1800 0.0261 0.059 Uiso 1 1 calc R . .
C26 C 0.3285(8) -0.2428(3) 0.0035(3) 0.044(2) Uani 1 1 d . . .
H26 H 0.2770 -0.2714 0.0115 0.059 Uiso 1 1 calc R . .
C27 C 0.4346(7) -0.2554(3) -0.0170(3) 0.039(2) Uani 1 1 d . . .
H27 H 0.4539 -0.2926 -0.0220 0.051 Uiso 1 1 calc R . .
C28 C 0.5119(7) -0.2142(3) -0.0300(2) 0.0325(19) Uani 1 1 d . . .
H28 H 0.5810 -0.2238 -0.0446 0.043 Uiso 1 1 calc R . .
C29 C 0.4869(7) -0.1568(3) -0.0213(2) 0.0286(19) Uani 1 1 d . . .
C30 C 0.5670(8) -0.1122(3) -0.0325(3) 0.032(2) Uani 1 1 d . . .
C31 C 0.6796(9) -0.1241(3) -0.0566(3) 0.037(2) Uani 1 1 d . . .
C32 C 0.6736(9) -0.1444(3) -0.0995(3) 0.029(2) Uani 1 1 d . . .
C33 C 0.5649(9) -0.1525(3) -0.1214(3) 0.041(2) Uani 1 1 d . . .
H33 H 0.4932 -0.1452 -0.1076 0.055 Uiso 1 1 calc R . .
C34 C 0.5630(10) -0.1711(3) -0.1629(3) 0.045(3) Uani 1 1 d . . .
H34 H 0.4904 -0.1755 -0.1768 0.060 Uiso 1 1 calc R . .
C35 C 0.6679(13) -0.1834(5) -0.1840(4) 0.059(4) Uani 1 1 d . . .
H35 H 0.6654 -0.1973 -0.2116 0.079 Uiso 1 1 calc R . .
C36 C 0.7730(12) -0.1754(4) -0.1648(3) 0.054(3) Uani 1 1 d . . .
H36 H 0.8427 -0.1833 -0.1797 0.072 Uiso 1 1 calc R . .
C37 C 0.7816(11) -0.1551(3) -0.1224(3) 0.041(2) Uani 1 1 d . . .
C38 C 0.8911(10) -0.1457(4) -0.1020(4) 0.052(3) Uani 1 1 d . . .
H38 H 0.9619 -0.1533 -0.1163 0.069 Uiso 1 1 calc R . .
C39 C 0.8951(8) -0.1254(4) -0.0615(3) 0.037(3) Uani 1 1 d . . .
H39 H 0.9688 -0.1193 -0.0487 0.050 Uiso 1 1 calc R . .
C40 C 0.7905(10) -0.1137(4) -0.0388(3) 0.039(2) Uani 1 1 d . . .
C41 C 0.7464(7) 0.0286(3) 0.1083(3) 0.035(2) Uani 1 1 d . . .
C42 C 0.6919(9) 0.0813(3) 0.1156(3) 0.052(3) Uani 1 1 d . . .
H42 H 0.6261 0.0917 0.0995 0.069 Uiso 1 1 calc R . .
C43 C 0.7348(10) 0.1172(4) 0.1461(3) 0.057(3) Uani 1 1 d . . .
H43 H 0.6955 0.1508 0.1510 0.075 Uiso 1 1 calc R . .
C44 C 0.8358(10) 0.1041(4) 0.1697(3) 0.048(3) Uani 1 1 d . . .
C45 C 0.8845(11) 0.1425(5) 0.1990(3) 0.063(3) Uani 1 1 d . . .
H45 H 0.8484 0.1771 0.2033 0.084 Uiso 1 1 calc R . .
C46 C 0.9873(14) 0.1281(5) 0.2214(3) 0.083(4) Uani 1 1 d . . .
H46 H 1.0186 0.1533 0.2410 0.110 Uiso 1 1 calc R . .
C47 C 1.0453(10) 0.0765(5) 0.2151(3) 0.064(3) Uani 1 1 d . . .
H47 H 1.1144 0.0679 0.2301 0.085 Uiso 1 1 calc R . .
C48 C 0.9985(9) 0.0390(4) 0.1865(3) 0.053(3) Uani 1 1 d . . .
H48 H 1.0364 0.0049 0.1825 0.070 Uiso 1 1 calc R . .
C49 C 0.8945(9) 0.0511(4) 0.1633(3) 0.043(2) Uani 1 1 d . . .
C50 C 0.8482(9) 0.0136(3) 0.1315(2) 0.041(2) Uani 1 1 d . . .
C51 C 0.9123(7) -0.0395(3) 0.1211(3) 0.033(2) Uani 1 1 d . . .
C52 C 0.9186(9) -0.0843(4) 0.1510(3) 0.041(2) Uani 1 1 d . . .
C53 C 0.8561(9) -0.0836(4) 0.1906(3) 0.049(3) Uani 1 1 d . . .
H53 H 0.8094 -0.0528 0.1975 0.065 Uiso 1 1 calc R . .
C54 C 0.8635(11) -0.1275(5) 0.2186(3) 0.069(3) Uani 1 1 d . . .
H54 H 0.8244 -0.1258 0.2446 0.092 Uiso 1 1 calc R . .
C55 C 0.9311(11) -0.1753(5) 0.2075(3) 0.075(4) Uani 1 1 d . . .
H55 H 0.9351 -0.2053 0.2262 0.100 Uiso 1 1 calc R . .
C56 C 0.9904(8) -0.1779(4) 0.1697(3) 0.050(2) Uani 1 1 d . . .
H56 H 1.0360 -0.2093 0.1633 0.066 Uiso 1 1 calc R . .
C57 C 0.9834(8) -0.1337(4) 0.1402(3) 0.041(2) Uani 1 1 d . . .
C58 C 1.0428(8) -0.1361(4) 0.1010(3) 0.042(2) Uani 1 1 d . . .
H58 H 1.0902 -0.1669 0.0946 0.056 Uiso 1 1 calc R . .
C59 C 1.0319(9) -0.0938(4) 0.0721(3) 0.039(3) Uani 1 1 d . . .
H59 H 1.0687 -0.0971 0.0457 0.052 Uiso 1 1 calc R . .
C60 C 0.9652(8) -0.0444(3) 0.0816(2) 0.034(2) Uani 1 1 d . . .
N1 N 0.7654(6) 0.0025(4) -0.12252(19) 0.0433(16) Uani 1 1 d . . .
H1 H 0.8065 0.0095 -0.1000 0.058 Uiso 1 1 calc R . .
N2 N 0.7631(7) -0.0251(3) -0.1926(2) 0.046(2) Uani 1 1 d . . .
C61 C 0.8257(9) -0.0477(4) -0.2300(3) 0.059(3) Uani 1 1 d . . .
H61a H 0.7671 -0.0614 -0.2501 0.078 Uiso 1 1 calc R . .
H61b H 0.8744 -0.0791 -0.2212 0.078 Uiso 1 1 calc R . .
C62 C 0.9056(8) -0.0042(6) -0.2521(2) 0.070(3) Uani 1 1 d . . .
H62a H 0.9194 -0.0156 -0.2812 0.093 Uiso 1 1 calc R . .
H62b H 0.8649 0.0315 -0.2526 0.093 Uiso 1 1 calc R . .
C63 C 1.0259(8) 0.0024(7) -0.2293(3) 0.073(3) Uani 1 1 d . . .
H63a H 1.0751 0.0282 -0.2453 0.097 Uiso 1 1 calc R . .
H63b H 1.0663 -0.0335 -0.2291 0.097 Uiso 1 1 calc R . .
C64 C 1.0159(10) 0.0237(4) -0.1829(3) 0.060(3) Uani 1 1 d . . .
H64a H 0.9712 0.0584 -0.1826 0.079 Uiso 1 1 calc R . .
H64b H 1.0952 0.0313 -0.1720 0.079 Uiso 1 1 calc R . .
C65 C 0.9531(9) -0.0196(3) -0.1536(3) 0.047(3) Uani 1 1 d . . .
H65a H 0.9769 -0.0570 -0.1618 0.063 Uiso 1 1 calc R . .
H65b H 0.9778 -0.0136 -0.1244 0.063 Uiso 1 1 calc R . .
C66 C 0.8215(8) -0.0145(3) -0.1567(3) 0.041(2) Uani 1 1 d . . .
C67 C 0.6352(8) 0.0103(4) -0.1209(2) 0.051(3) Uani 1 1 d . . .
H67a H 0.6148 0.0385 -0.0999 0.068 Uiso 1 1 calc R . .
H67b H 0.5964 -0.0244 -0.1131 0.068 Uiso 1 1 calc R . .
C68 C 0.5941(9) 0.0289(4) -0.1652(3) 0.054(3) Uani 1 1 d . . .
H68a H 0.5077 0.0315 -0.1660 0.072 Uiso 1 1 calc R . .
H68b H 0.6270 0.0654 -0.1718 0.072 Uiso 1 1 calc R . .
C69 C 0.6365(8) -0.0133(4) -0.1973(3) 0.055(3) Uani 1 1 d . . .
H69a H 0.5916 -0.0477 -0.1938 0.073 Uiso 1 1 calc R . .
H69b H 0.6215 0.0007 -0.2257 0.073 Uiso 1 1 calc R . .
N3 N 0.6440(6) -0.1159(3) 0.0899(2) 0.0382(18) Uani 1 1 d . . .
H3A H 0.6701 -0.0821 0.0895 0.051 Uiso 1 1 calc R . .
N4 N 0.4898(7) -0.1756(3) 0.1082(2) 0.0448(19) Uani 1 1 d . . .
C70 C 0.3672(8) -0.1850(4) 0.1202(3) 0.047(2) Uani 1 1 d . . .
H70a H 0.3462 -0.2234 0.1140 0.063 Uiso 1 1 calc R . .
H70b H 0.3160 -0.1611 0.1032 0.063 Uiso 1 1 calc R . .
C71 C 0.3449(9) -0.1736(4) 0.1660(3) 0.063(3) Uani 1 1 d . . .
H71a H 0.4103 -0.1891 0.1824 0.084 Uiso 1 1 calc R . .
H71b H 0.2727 -0.1930 0.1745 0.084 Uiso 1 1 calc R . .
C72 C 0.3318(9) -0.1128(4) 0.1774(3) 0.062(3) Uani 1 1 d . . .
H72a H 0.3189 -0.1099 0.2078 0.083 Uiso 1 1 calc R . .
H72b H 0.2613 -0.0983 0.1634 0.083 Uiso 1 1 calc R . .
C73 C 0.4369(9) -0.0768(4) 0.1656(3) 0.049(3) Uani 1 1 d . . .
H73a H 0.5065 -0.0900 0.1809 0.065 Uiso 1 1 calc R . .
H73b H 0.4211 -0.0389 0.1750 0.065 Uiso 1 1 calc R . .
C74 C 0.4659(9) -0.0757(4) 0.1183(3) 0.047(2) Uani 1 1 d . . .
H74a H 0.3919 -0.0743 0.1024 0.062 Uiso 1 1 calc R . .
H74b H 0.5103 -0.0419 0.1120 0.062 Uiso 1 1 calc R . .
C75 C 0.5371(8) -0.1252(3) 0.1038(2) 0.033(2) Uani 1 1 d . . .
C76 C 0.7227(9) -0.1610(3) 0.0749(3) 0.049(2) Uani 1 1 d . . .
H76a H 0.8058 -0.1505 0.0783 0.066 Uiso 1 1 calc R . .
H76b H 0.7081 -0.1686 0.0450 0.066 Uiso 1 1 calc R . .
C77 C 0.6946(9) -0.2120(3) 0.1015(3) 0.054(3) Uani 1 1 d . . .
H77a H 0.7406 -0.2436 0.0913 0.072 Uiso 1 1 calc R . .
H77b H 0.7164 -0.2051 0.1308 0.072 Uiso 1 1 calc R . .
C78 C 0.5638(9) -0.2251(4) 0.0987(3) 0.054(3) Uani 1 1 d . . .
H78a H 0.5454 -0.2384 0.0703 0.071 Uiso 1 1 calc R . .
H78b H 0.5447 -0.2546 0.1186 0.071 Uiso 1 1 calc R . .
N5 N 1.0358(8) 0.1012(3) 0.0642(3) 0.041(2) Uani 1 1 d . . .
H5a H 1.0028 0.0690 0.0611 0.054 Uiso 1 1 calc R . .
N6 N 1.2091(8) 0.1513(3) 0.0740(2) 0.052(2) Uani 1 1 d . . .
C79 C 1.3363(12) 0.1529(4) 0.0817(5) 0.097(5) Uani 1 1 d . . .
H79a H 1.3635 0.1911 0.0781 0.128 Uiso 1 1 calc R . .
H79b H 1.3755 0.1304 0.0603 0.128 Uiso 1 1 calc R . .
C80 C 1.3753(11) 0.1331(5) 0.1241(5) 0.117(6) Uani 1 1 d . . .
H80a H 1.3214 0.1480 0.1453 0.156 Uiso 1 1 calc R . .
H80b H 1.4541 0.1480 0.1298 0.156 Uiso 1 1 calc R . .
C81 C 1.3797(11) 0.0698(5) 0.1287(5) 0.112(6) Uani 1 1 d . . .
H81a H 1.4402 0.0551 0.1097 0.149 Uiso 1 1 calc R . .
H81b H 1.4032 0.0606 0.1576 0.149 Uiso 1 1 calc R . .
C82 C 1.2613(9) 0.0416(4) 0.1190(3) 0.068(3) Uani 1 1 d . . .
H82a H 1.2011 0.0562 0.1382 0.091 Uiso 1 1 calc R . .
H82b H 1.2690 0.0019 0.1246 0.091 Uiso 1 1 calc R . .
C83 C 1.2187(9) 0.0498(3) 0.0732(3) 0.057(3) Uani 1 1 d . . .
H83a H 1.2870 0.0504 0.0543 0.075 Uiso 1 1 calc R . .
H83b H 1.1681 0.0187 0.0651 0.075 Uiso 1 1 calc R . .
C84 C 1.1498(9) 0.1038(3) 0.0688(3) 0.040(2) Uani 1 1 d . . .
C85 C 0.9607(9) 0.1510(3) 0.0640(3) 0.043(2) Uani 1 1 d . . .
H85a H 0.8819 0.1421 0.0748 0.057 Uiso 1 1 calc R . .
H85b H 0.9523 0.1651 0.0352 0.057 Uiso 1 1 calc R . .
C86 C 1.0189(9) 0.1949(3) 0.0918(3) 0.047(3) Uani 1 1 d . . .
H86a H 0.9741 0.2295 0.0902 0.063 Uiso 1 1 calc R . .
H86b H 1.0190 0.1824 0.1212 0.063 Uiso 1 1 calc R . .
C87 C 1.1451(9) 0.2047(4) 0.0773(3) 0.060(3) Uani 1 1 d . . .
H87a H 1.1445 0.2231 0.0498 0.080 Uiso 1 1 calc R . .
H87b H 1.1858 0.2290 0.0973 0.080 Uiso 1 1 calc R . .
O7 O 1.2405(11) -0.0931(5) -0.1741(3) 0.145(4) Uani 1 1 d U . .
C88 C 1.2214(15) -0.1290(7) -0.1396(4) 0.116(4) Uani 1 1 d U . .
H88a H 1.2826 -0.1576 -0.1383 0.154 Uiso 1 1 calc R . .
H88b H 1.1438 -0.1468 -0.1415 0.154 Uiso 1 1 calc R . .
C89 C 1.2284(12) -0.0893(6) -0.1004(4) 0.105(4) Uani 1 1 d U . .
H89a H 1.1492 -0.0780 -0.0913 0.140 Uiso 1 1 calc R . .
H89b H 1.2686 -0.1074 -0.0768 0.140 Uiso 1 1 calc R . .
C90 C 1.2991(13) -0.0394(6) -0.1159(4) 0.113(4) Uani 1 1 d U . .
H90a H 1.2567 -0.0050 -0.1099 0.151 Uiso 1 1 calc R . .
H90b H 1.3764 -0.0380 -0.1021 0.151 Uiso 1 1 calc R . .
C91 C 1.3135(12) -0.0472(8) -0.1625(4) 0.137(6) Uani 1 1 d U . .
H91a H 1.2888 -0.0138 -0.1776 0.183 Uiso 1 1 calc R . .
H91b H 1.3962 -0.0548 -0.1694 0.183 Uiso 1 1 calc R . .
O8 O 1.2705(17) 0.2221(5) -0.1890(4) 0.213(6) Uani 1 1 d U . .
C92 C 1.295(2) 0.1809(7) -0.2169(5) 0.160(6) Uani 1 1 d U . .
H92a H 1.3769 0.1848 -0.2267 0.213 Uiso 1 1 calc R . .
H92b H 1.2433 0.1845 -0.2414 0.213 Uiso 1 1 calc R . .
C93 C 1.280(2) 0.1276(7) -0.1991(4) 0.181(7) Uani 1 1 d U . .
H93a H 1.3515 0.1052 -0.2027 0.241 Uiso 1 1 calc R . .
H93b H 1.2132 0.1084 -0.2121 0.241 Uiso 1 1 calc R . .
C94 C 1.2570(18) 0.1386(7) -0.1537(4) 0.140(6) Uani 1 1 d U . .
H94a H 1.3267 0.1299 -0.1367 0.187 Uiso 1 1 calc R . .
H94b H 1.1902 0.1165 -0.1436 0.187 Uiso 1 1 calc R . .
C95 C 1.2280(18) 0.2011(7) -0.1514(5) 0.153(6) Uani 1 1 d U . .
H95a H 1.1426 0.2071 -0.1489 0.203 Uiso 1 1 calc R . .
H95b H 1.2676 0.2184 -0.1273 0.203 Uiso 1 1 calc R . .
O9 O 0.8193(16) 0.3066(7) -0.2536(7) 0.242(7) Uani 1 1 d U . .
C96 C 0.887(2) 0.2664(10) -0.2782(6) 0.210(8) Uani 1 1 d U . .
H96a H 0.8393 0.2330 -0.2823 0.279 Uiso 1 1 calc R . .
H96b H 0.9046 0.2820 -0.3059 0.279 Uiso 1 1 calc R . .
C97 C 0.993(2) 0.2523(9) -0.2581(6) 0.153(6) Uani 1 1 d U . .
H97a H 1.0558 0.2457 -0.2786 0.203 Uiso 1 1 calc R . .
H97b H 0.9828 0.2193 -0.2406 0.203 Uiso 1 1 calc R . .
C98 C 1.019(2) 0.3025(8) -0.2316(7) 0.198(8) Uani 1 1 d U . .
H98a H 1.0983 0.3166 -0.2372 0.263 Uiso 1 1 calc R . .
H98b H 1.0118 0.2939 -0.2015 0.263 Uiso 1 1 calc R . .
C99 C 0.924(2) 0.3445(10) -0.2451(9) 0.246(10) Uani 1 1 d U . .
H99a H 0.9068 0.3711 -0.2226 0.327 Uiso 1 1 calc R . .
H99b H 0.9479 0.3646 -0.2705 0.327 Uiso 1 1 calc R . .


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
Eu1 O3 2.247(5) . ?
Eu1 O4 2.261(6) . ?
Eu1 O1 2.275(5) . ?
Eu1 O5 2.317(5) . ?
Eu1 O2 2.331(5) . ?
Eu1 O6 2.334(5) . ?
Eu1 C40 3.125(9) . ?
Eu1 C1 3.130(9) . ?
Eu1 C20 3.184(8) . ?
Eu1 C21 3.192(8) . ?
Eu1 C41 3.200(8) . ?
Eu1 C60 3.203(8) . ?
O1 C1 1.318(10) . ?
O2 C20 1.335(9) . ?
O3 C21 1.310(8) . ?
O4 C40 1.338(10) . ?
O5 C41 1.338(9) . ?
O6 C60 1.337(9) . ?
C1 C10 1.378(13) . ?
C1 C2 1.468(14) . ?
C2 C3 1.346(12) . ?
C3 C4 1.422(14) . ?
C4 C5 1.401(14) . ?
C4 C9 1.424(15) . ?
C5 C6 1.393(16) . ?
C6 C7 1.404(16) . ?
C7 C8 1.345(13) . ?
C8 C9 1.414(13) . ?
C9 C10 1.437(13) . ?
C10 C11 1.483(13) . ?
C11 C12 1.401(12) . ?
C11 C20 1.419(12) . ?
C12 C17 1.417(12) . ?
C12 C13 1.425(11) . ?
C13 C14 1.359(13) . ?
C14 C15 1.388(14) . ?
C15 C16 1.355(12) . ?
C16 C17 1.398(12) . ?
C17 C18 1.444(12) . ?
C18 C19 1.356(11) . ?
C19 C20 1.405(11) . ?
C21 C30 1.404(11) . ?
C21 C22 1.415(11) . ?
C22 C23 1.347(11) . ?
C23 C24 1.452(10) . ?
C24 C25 1.417(10) . ?
C24 C29 1.419(10) . ?
C25 C26 1.371(10) . ?
C26 C27 1.385(11) . ?
C27 C28 1.375(10) . ?
C28 C29 1.428(10) . ?
C29 C30 1.439(11) . ?
C30 C31 1.500(12) . ?
C31 C40 1.386(13) . ?
C31 C32 1.436(13) . ?
C32 C33 1.413(12) . ?
C32 C37 1.431(13) . ?
C33 C34 1.378(11) . ?
C34 C35 1.381(14) . ?
C35 C36 1.337(15) . ?
C36 C37 1.424(14) . ?
C37 C38 1.403(14) . ?
C38 C39 1.364(14) . ?
C39 C40 1.402(13) . ?
C41 C50 1.400(11) . ?
C41 C42 1.421(11) . ?
C42 C43 1.374(12) . ?
C43 C44 1.390(13) . ?
C44 C45 1.412(13) . ?
C44 C49 1.444(12) . ?
C45 C46 1.394(16) . ?
C46 C47 1.410(15) . ?
C47 C48 1.374(12) . ?
C48 C49 1.405(12) . ?
C49 C50 1.440(12) . ?
C50 C51 1.496(10) . ?
C51 C60 1.383(11) . ?
C51 C52 1.430(11) . ?
C52 C53 1.428(12) . ?
C52 C57 1.430(12) . ?
C53 C54 1.373(12) . ?
C54 C55 1.417(14) . ?
C55 C56 1.363(13) . ?
C56 C57 1.410(11) . ?
C57 C58 1.402(11) . ?
C58 C59 1.367(12) . ?
C59 C60 1.430(12) . ?
N1 C66 1.309(10) . ?
N1 C67 1.472(10) . ?
N2 C66 1.330(10) . ?
N2 C69 1.455(10) . ?
N2 C61 1.473(11) . ?
C61 C62 1.539(13) . ?
C62 C63 1.536(11) . ?
C63 C64 1.549(12) . ?
C64 C65 1.555(11) . ?
C65 C66 1.482(12) . ?
C67 C68 1.536(11) . ?
C68 C69 1.505(12) . ?
N3 C75 1.295(10) . ?
N3 C76 1.472(10) . ?
N4 C75 1.324(10) . ?
N4 C70 1.443(10) . ?
N4 C78 1.477(11) . ?
C70 C71 1.489(12) . ?
C71 C72 1.505(13) . ?
C72 C73 1.507(12) . ?
C73 C74 1.524(11) . ?
C74 C75 1.501(11) . ?
C76 C77 1.513(11) . ?
C77 C78 1.501(12) . ?
N5 C84 1.287(12) . ?
N5 C85 1.461(11) . ?
N6 C84 1.329(11) . ?
N6 C79 1.447(14) . ?
N6 C87 1.469(10) . ?
C79 C80 1.480(18) . ?
C80 C81 1.524(15) . ?
C81 C82 1.519(14) . ?
C82 C83 1.531(13) . ?
C83 C84 1.512(12) . ?
C85 C86 1.516(11) . ?
C86 C87 1.505(13) . ?
O7 C88 1.402(15) . ?
O7 C91 1.418(16) . ?
C88 C89 1.562(17) . ?
C89 C90 1.514(16) . ?
C90 C91 1.487(17) . ?
O8 C92 1.349(18) . ?
O8 C95 1.373(17) . ?
C92 C93 1.402(19) . ?
C93 C94 1.475(18) . ?
C94 C95 1.53(2) . ?
O9 C96 1.45(2) . ?
O9 C99 1.51(2) . ?
C96 C97 1.38(3) . ?
C97 C98 1.49(2) . ?
C98 C99 1.52(3) . ?

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 Eu1 O4 80.09(19) . . ?
O3 Eu1 O1 92.8(2) . . ?
O4 Eu1 O1 169.99(18) . . ?
O3 Eu1 O5 96.67(18) . . ?
O4 Eu1 O5 96.2(2) . . ?
O1 Eu1 O5 91.6(2) . . ?
O3 Eu1 O2 94.96(19) . . ?
O4 Eu1 O2 92.6(2) . . ?
O1 Eu1 O2 81.0(2) . . ?
O5 Eu1 O2 166.47(19) . . ?
O3 Eu1 O6 167.2(2) . . ?
O4 Eu1 O6 88.5(2) . . ?
O1 Eu1 O6 99.2(2) . . ?
O5 Eu1 O6 78.80(16) . . ?
O2 Eu1 O6 91.20(17) . . ?
O3 Eu1 C40 67.7(2) . . ?
O4 Eu1 C40 22.1(2) . . ?
O1 Eu1 C40 147.9(2) . . ?
O5 Eu1 C40 115.0(2) . . ?
O2 Eu1 C40 75.9(2) . . ?
O6 Eu1 C40 103.2(3) . . ?
O3 Eu1 C1 78.7(2) . . ?
O4 Eu1 C1 148.4(2) . . ?
O1 Eu1 C1 21.7(2) . . ?
O5 Eu1 C1 109.3(3) . . ?
O2 Eu1 C1 66.3(2) . . ?
O6 Eu1 C1 114.0(3) . . ?
C40 Eu1 C1 126.3(2) . . ?
O3 Eu1 C20 111.5(2) . . ?
O4 Eu1 C20 108.6(2) . . ?
O1 Eu1 C20 67.3(2) . . ?
O5 Eu1 C20 144.8(2) . . ?
O2 Eu1 C20 21.72(18) . . ?
O6 Eu1 C20 77.44(19) . . ?
C40 Eu1 C20 95.5(2) . . ?
C1 Eu1 C20 59.1(2) . . ?
O3 Eu1 C21 19.49(17) . . ?
O4 Eu1 C21 66.3(2) . . ?
O1 Eu1 C21 108.4(2) . . ?
O5 Eu1 C21 84.63(19) . . ?
O2 Eu1 C21 108.38(19) . . ?
O6 Eu1 C21 148.0(2) . . ?
C40 Eu1 C21 59.9(3) . . ?
C1 Eu1 C21 97.2(2) . . ?
C20 Eu1 C21 127.8(2) . . ?
O3 Eu1 C41 114.1(2) . . ?
O4 Eu1 C41 110.2(2) . . ?
O1 Eu1 C41 79.0(2) . . ?
O5 Eu1 C41 21.26(19) . . ?
O2 Eu1 C41 145.22(19) . . ?
O6 Eu1 C41 64.54(19) . . ?
C40 Eu1 C41 131.6(2) . . ?
C1 Eu1 C41 99.8(2) . . ?
C20 Eu1 C41 123.6(2) . . ?
C21 Eu1 C41 104.8(2) . . ?
O3 Eu1 C60 146.25(19) . . ?
O4 Eu1 C60 73.6(2) . . ?
O1 Eu1 C60 115.5(2) . . ?
O5 Eu1 C60 66.2(2) . . ?
O2 Eu1 C60 106.8(2) . . ?
O6 Eu1 C60 21.4(2) . . ?
C40 Eu1 C60 92.6(2) . . ?
C1 Eu1 C60 133.4(2) . . ?
C20 Eu1 C60 96.9(2) . . ?
C21 Eu1 C60 126.8(2) . . ?
C41 Eu1 C60 58.4(2) . . ?
C1 O1 Eu1 118.8(5) . . ?
C20 O2 Eu1 118.0(4) . . ?
C21 O3 Eu1 125.6(4) . . ?
C40 O4 Eu1 118.3(5) . . ?
C41 O5 Eu1 119.8(5) . . ?
C60 O6 Eu1 119.0(5) . . ?
O1 C1 C10 124.3(9) . . ?
O1 C1 C2 116.3(9) . . ?
C10 C1 C2 119.2(9) . . ?
O1 C1 Eu1 39.6(4) . . ?
C10 C1 Eu1 109.8(6) . . ?
C2 C1 Eu1 113.5(6) . . ?
C3 C2 C1 120.4(10) . . ?
C2 C3 C4 122.3(10) . . ?
C5 C4 C3 122.1(11) . . ?
C5 C4 C9 120.4(11) . . ?
C3 C4 C9 117.5(9) . . ?
C6 C5 C4 120.5(11) . . ?
C5 C6 C7 118.0(11) . . ?
C8 C7 C6 122.8(12) . . ?
C7 C8 C9 120.6(11) . . ?
C8 C9 C4 117.6(10) . . ?
C8 C9 C10 121.2(11) . . ?
C4 C9 C10 121.0(10) . . ?
C1 C10 C9 119.5(10) . . ?
C1 C10 C11 120.0(9) . . ?
C9 C10 C11 120.6(9) . . ?
C12 C11 C20 119.0(9) . . ?
C12 C11 C10 123.9(9) . . ?
C20 C11 C10 117.0(8) . . ?
C11 C12 C17 122.2(8) . . ?
C11 C12 C13 121.8(9) . . ?
C17 C12 C13 116.0(8) . . ?
C14 C13 C12 121.7(10) . . ?
C13 C14 C15 120.7(9) . . ?
C16 C15 C14 120.0(9) . . ?
C15 C16 C17 120.7(9) . . ?
C16 C17 C12 120.9(8) . . ?
C16 C17 C18 121.9(9) . . ?
C12 C17 C18 117.2(8) . . ?
C19 C18 C17 119.6(8) . . ?
C18 C19 C20 123.5(8) . . ?
O2 C20 C19 119.9(8) . . ?
O2 C20 C11 121.9(8) . . ?
C19 C20 C11 118.2(8) . . ?
O2 C20 Eu1 40.3(3) . . ?
C19 C20 Eu1 118.6(5) . . ?
C11 C20 Eu1 108.6(6) . . ?
O3 C21 C30 122.6(7) . . ?
O3 C21 C22 119.3(7) . . ?
C30 C21 C22 118.0(8) . . ?
O3 C21 Eu1 34.9(3) . . ?
C30 C21 Eu1 108.5(5) . . ?
C22 C21 Eu1 123.2(5) . . ?
C23 C22 C21 123.6(7) . . ?
C22 C23 C24 120.0(7) . . ?
C25 C24 C29 121.2(7) . . ?
C25 C24 C23 120.7(7) . . ?
C29 C24 C23 117.9(7) . . ?
C26 C25 C24 119.4(8) . . ?
C25 C26 C27 120.5(8) . . ?
C28 C27 C26 121.5(7) . . ?
C27 C28 C29 120.6(7) . . ?
C24 C29 C28 116.8(7) . . ?
C24 C29 C30 120.3(7) . . ?
C28 C29 C30 123.0(7) . . ?
C21 C30 C29 119.9(8) . . ?
C21 C30 C31 119.5(8) . . ?
C29 C30 C31 120.5(7) . . ?
C40 C31 C32 118.9(9) . . ?
C40 C31 C30 121.0(9) . . ?
C32 C31 C30 120.0(9) . . ?
C33 C32 C37 117.3(8) . . ?
C33 C32 C31 123.1(8) . . ?
C37 C32 C31 119.5(9) . . ?
C34 C33 C32 121.2(9) . . ?
C33 C34 C35 120.7(10) . . ?
C36 C35 C34 120.2(10) . . ?
C35 C36 C37 122.1(11) . . ?
C38 C37 C36 122.8(11) . . ?
C38 C37 C32 118.8(8) . . ?
C36 C37 C32 118.4(11) . . ?
C39 C38 C37 120.8(10) . . ?
C38 C39 C40 121.4(10) . . ?
O4 C40 C31 120.7(10) . . ?
O4 C40 C39 118.8(10) . . ?
C31 C40 C39 120.5(9) . . ?
O4 C40 Eu1 39.6(4) . . ?
C31 C40 Eu1 109.8(7) . . ?
C39 C40 Eu1 116.1(7) . . ?
O5 C41 C50 122.1(7) . . ?
O5 C41 C42 118.2(8) . . ?
C50 C41 C42 119.5(8) . . ?
O5 C41 Eu1 38.9(3) . . ?
C50 C41 Eu1 109.8(5) . . ?
C42 C41 Eu1 113.9(6) . . ?
C43 C42 C41 121.2(10) . . ?
C42 C43 C44 121.2(9) . . ?
C43 C44 C45 121.1(10) . . ?
C43 C44 C49 119.6(9) . . ?
C45 C44 C49 119.2(11) . . ?
C46 C45 C44 119.2(11) . . ?
C45 C46 C47 121.8(10) . . ?
C48 C47 C46 119.2(11) . . ?
C47 C48 C49 121.5(10) . . ?
C48 C49 C50 122.2(9) . . ?
C48 C49 C44 119.1(9) . . ?
C50 C49 C44 118.7(9) . . ?
C41 C50 C49 119.8(7) . . ?
C41 C50 C51 119.6(7) . . ?
C49 C50 C51 120.5(9) . . ?
C60 C51 C52 120.5(8) . . ?
C60 C51 C50 118.5(7) . . ?
C52 C51 C50 121.0(7) . . ?
C53 C52 C51 122.8(8) . . ?
C53 C52 C57 117.9(8) . . ?
C51 C52 C57 119.2(8) . . ?
C54 C53 C52 121.4(9) . . ?
C53 C54 C55 119.5(10) . . ?
C56 C55 C54 120.8(10) . . ?
C55 C56 C57 120.9(9) . . ?
C58 C57 C56 121.4(8) . . ?
C58 C57 C52 119.1(8) . . ?
C56 C57 C52 119.4(8) . . ?
C59 C58 C57 120.7(8) . . ?
C58 C59 C60 121.4(9) . . ?
O6 C60 C51 121.8(8) . . ?
O6 C60 C59 119.3(8) . . ?
C51 C60 C59 118.9(8) . . ?
O6 C60 Eu1 39.6(3) . . ?
C51 C60 Eu1 109.5(6) . . ?
C59 C60 Eu1 117.2(6) . . ?
C66 N1 C67 122.9(7) . . ?
C66 N2 C69 122.0(7) . . ?
C66 N2 C61 121.0(8) . . ?
C69 N2 C61 117.0(7) . . ?
N2 C61 C62 112.9(8) . . ?
C63 C62 C61 111.7(9) . . ?
C62 C63 C64 114.2(8) . . ?
C63 C64 C65 111.9(8) . . ?
C66 C65 C64 110.9(8) . . ?
N1 C66 N2 121.3(8) . . ?
N1 C66 C65 116.7(8) . . ?
N2 C66 C65 121.9(8) . . ?
N1 C67 C68 107.6(7) . . ?
C69 C68 C67 108.6(7) . . ?
N2 C69 C68 111.7(8) . . ?
C75 N3 C76 122.5(7) . . ?
C75 N4 C70 123.4(8) . . ?
C75 N4 C78 119.0(8) . . ?
C70 N4 C78 117.6(7) . . ?
N4 C70 C71 112.7(7) . . ?
C70 C71 C72 115.0(8) . . ?
C71 C72 C73 114.8(8) . . ?
C72 C73 C74 114.6(8) . . ?
C75 C74 C73 113.4(7) . . ?
N3 C75 N4 124.2(8) . . ?
N3 C75 C74 117.3(8) . . ?
N4 C75 C74 118.4(8) . . ?
N3 C76 C77 106.7(7) . . ?
C78 C77 C76 109.9(8) . . ?
N4 C78 C77 111.6(7) . . ?
C84 N5 C85 122.2(8) . . ?
C84 N6 C79 122.4(8) . . ?
C84 N6 C87 120.7(9) . . ?
C79 N6 C87 116.5(8) . . ?
N6 C79 C80 115.7(11) . . ?
C79 C80 C81 114.6(11) . . ?
C82 C81 C80 113.2(9) . . ?
C81 C82 C83 113.9(10) . . ?
C84 C83 C82 110.8(7) . . ?
N5 C84 N6 123.5(9) . . ?
N5 C84 C83 118.4(9) . . ?
N6 C84 C83 117.8(9) . . ?
N5 C85 C86 108.4(8) . . ?
C87 C86 C85 109.7(7) . . ?
N6 C87 C86 110.1(7) . . ?
C88 O7 C91 111.4(12) . . ?
O7 C88 C89 103.3(12) . . ?
C90 C89 C88 104.6(11) . . ?
C91 C90 C89 106.0(12) . . ?
O7 C91 C90 106.8(12) . . ?
C92 O8 C95 111.5(15) . . ?
O8 C92 C93 112.2(15) . . ?
C92 C93 C94 104.3(14) . . ?
C93 C94 C95 104.9(13) . . ?
O8 C95 C94 104.0(15) . . ?
C96 O9 C99 95.0(19) . . ?
C97 C96 O9 111.4(18) . . ?
C96 C97 C98 103(2) . . ?
C97 C98 C99 104(2) . . ?
O9 C99 C98 101.2(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.86 1.89 2.753(8) 175.4 .
N3 H3A O5 0.86 1.95 2.792(9) 166.4 .
N5 H5A O6 0.86 1.85 2.701(10) 170.7 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_40142
_database_code_depnum_ccdc_archive 'CCDC 1850923'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 2-Eu

_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C174 H168 Cu6 Eu2 N12 O12, C7 H8'
_chemical_formula_sum            'C181 H176 Cu6 Eu2 N12 O12'
_chemical_formula_weight         3396.49

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   15.2602(7)
_cell_length_b                   11.2695(5)
_cell_length_c                   23.5329(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.510(2)
_cell_angle_gamma                90
_cell_volume                     3880.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70349
_diffrn_reflns_point_group_measured_fraction_full 0.528
_diffrn_reflns_point_group_measured_fraction_max 0.524
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.392
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                8816
_reflns_number_total             9446
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         9446
_refine_ls_number_restraints     1298
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1173P)²+3.2456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          
;
 Refined as a 2-component twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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
Eu1 Eu 0.46210(4) 0.49696(5) 0.24480(3) 0.02873(12) Uani 1 1 d . U . . .
Cu1 Cu 0.53003(13) 0.7538(3) 0.19153(8) 0.0562(6) Uani 1 1 d . U . . .
O1 O 0.6065(5) 0.4564(7) 0.2441(4) 0.0275(14) Uani 1 1 d . U . . .
O2 O 0.5358(6) 0.6879(7) 0.2631(3) 0.0257(14) Uani 1 1 d . U . . .
C1 C 0.6555(8) 0.5205(12) 0.2177(6) 0.036(2) Uani 1 1 d . U . . .
C2 C 0.6578(11) 0.488(2) 0.1619(7) 0.057(4) Uani 1 1 d . U . . .
H2 H 0.6252 0.4193 0.1438 0.075 Uiso 1 1 calc R . . . .
C3 C 0.7080(13) 0.5544(18) 0.1312(7) 0.058(4) Uani 1 1 d . U . . .
H3 H 0.7048 0.5339 0.0915 0.077 Uiso 1 1 calc R . . . .
C4 C 0.7623(9) 0.6500(15) 0.1582(6) 0.040(2) Uani 1 1 d . U . . .
C5 C 0.8152(11) 0.7166(18) 0.1278(7) 0.053(3) Uani 1 1 d . U . . .
H5 H 0.8113 0.6953 0.0881 0.070 Uiso 1 1 calc R . . . .
C6 C 0.8677(12) 0.8033(18) 0.1511(8) 0.057(4) Uani 1 1 d . U . . .
H6 H 0.9060 0.8405 0.1309 0.076 Uiso 1 1 calc R . . . .
C7 C 0.8661(12) 0.8416(17) 0.2085(8) 0.053(3) Uani 1 1 d . U . . .
H7 H 0.9041 0.9059 0.2266 0.070 Uiso 1 1 calc R . . . .
C8 C 0.8115(9) 0.7889(14) 0.2387(6) 0.043(3) Uani 1 1 d . U . . .
H8 H 0.8081 0.8212 0.2753 0.058 Uiso 1 1 calc R . . . .
C9 C 0.7611(8) 0.6882(13) 0.2157(5) 0.035(2) Uani 1 1 d . U . . .
C10 C 0.7060(7) 0.6211(10) 0.2449(6) 0.0268(17) Uani 1 1 d . U . . .
C11 C 0.6975(8) 0.6643(11) 0.3051(5) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.7747(8) 0.6656(11) 0.3562(6) 0.028(2) Uani 1 1 d . U . . .
C13 C 0.8611(10) 0.6199(17) 0.3581(7) 0.051(3) Uani 1 1 d . U . . .
H13 H 0.8684 0.5749 0.3256 0.067 Uiso 1 1 calc R . . . .
C14 C 0.9347(10) 0.640(2) 0.4062(8) 0.061(4) Uani 1 1 d . U . . .
H14 H 0.9937 0.6154 0.4049 0.081 Uiso 1 1 calc R . . . .
C15 C 0.9250(13) 0.694(3) 0.4565(10) 0.104(11) Uani 1 1 d . U . . .
H15 H 0.9774 0.7077 0.4890 0.138 Uiso 1 1 calc R . . . .
C16 C 0.8401(11) 0.7284(18) 0.4603(7) 0.057(4) Uani 1 1 d . U . . .
H16 H 0.8336 0.7591 0.4965 0.075 Uiso 1 1 calc R . . . .
C17 C 0.7608(9) 0.7179(13) 0.4091(6) 0.036(3) Uani 1 1 d . U . . .
C18 C 0.6744(10) 0.7542(13) 0.4091(6) 0.032(2) Uani 1 1 d . U . . .
H18 H 0.6659 0.7886 0.4440 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6018(9) 0.7421(11) 0.3610(5) 0.030(2) Uani 1 1 d . U . . .
H19 H 0.5425 0.7634 0.3629 0.039 Uiso 1 1 calc R . . . .
C20 C 0.6146(8) 0.6972(12) 0.3073(5) 0.030(2) Uani 1 1 d . U . . .
Cu2 Cu 0.58552(11) 0.37426(16) 0.38274(7) 0.0374(4) Uani 1 1 d . U . . .
O3 O 0.4108(6) 0.3173(8) 0.2537(3) 0.0327(17) Uani 1 1 d . U . . .
O4 O 0.4923(6) 0.4853(9) 0.3505(3) 0.0324(17) Uani 1 1 d . U . . .
C21 C 0.4272(9) 0.2400(10) 0.2980(5) 0.029(2) Uani 1 1 d . U . . .
C22 C 0.4715(9) 0.1332(10) 0.2912(5) 0.031(2) Uani 1 1 d . U . . .
H22 H 0.4863 0.1211 0.2550 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4945(13) 0.0466(13) 0.3331(5) 0.047(3) Uani 1 1 d . U . . .
H23 H 0.5250 -0.0235 0.3268 0.062 Uiso 1 1 calc R . . . .
C24 C 0.4711(10) 0.0653(11) 0.3864(5) 0.037(3) Uani 1 1 d . U . . .
C25 C 0.4871(13) -0.0250(10) 0.4315(6) 0.047(4) Uani 1 1 d . U . . .
H25 H 0.5075 -0.1013 0.4238 0.063 Uiso 1 1 calc R . . . .
C26 C 0.4729(11) -0.002(2) 0.4858(5) 0.050(3) Uani 1 1 d . U . . .
H26 H 0.4871 -0.0609 0.5158 0.067 Uiso 1 1 calc R . . . .
C27 C 0.4391(10) 0.1043(13) 0.4970(5) 0.040(3) Uani 1 1 d . U . . .
H27 H 0.4310 0.1189 0.5350 0.054 Uiso 1 1 calc R . . . .
C28 C 0.4162(8) 0.1909(11) 0.4540(4) 0.029(2) Uani 1 1 d . U . . .
H28 H 0.3919 0.2640 0.4628 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4285(8) 0.1734(11) 0.3957(5) 0.027(2) Uani 1 1 d . U . . .
C30 C 0.4073(8) 0.2629(11) 0.3514(4) 0.025(2) Uani 1 1 d . U . . .
C31 C 0.3631(9) 0.3761(11) 0.3594(5) 0.0260(19) Uani 1 1 d . U . . .
C32 C 0.2735(9) 0.3714(13) 0.3662(5) 0.032(2) Uani 1 1 d . U . . .
C33 C 0.2204(9) 0.2736(14) 0.3624(5) 0.037(2) Uani 1 1 d . U . . .
H33 H 0.2452 0.1999 0.3548 0.049 Uiso 1 1 calc R . . . .
C34 C 0.1305(10) 0.2724(19) 0.3690(6) 0.051(3) Uani 1 1 d . U . . .
H34 H 0.0975 0.2008 0.3687 0.067 Uiso 1 1 calc R . . . .
C35 C 0.0913(11) 0.3904(19) 0.3764(7) 0.053(3) Uani 1 1 d . U . . .
H35 H 0.0301 0.3970 0.3783 0.071 Uiso 1 1 calc R . . . .
C36 C 0.1414(9) 0.4824(17) 0.3803(6) 0.045(3) Uani 1 1 d . U . . .
H36 H 0.1175 0.5564 0.3883 0.060 Uiso 1 1 calc R . . . .
C37 C 0.2311(8) 0.4808(13) 0.3731(5) 0.035(2) Uani 1 1 d . U . . .
C38 C 0.2823(10) 0.5886(14) 0.3757(6) 0.039(3) Uani 1 1 d . U . . .
H38 H 0.2557 0.6616 0.3823 0.051 Uiso 1 1 calc R . . . .
C39 C 0.3670(11) 0.5885(12) 0.3691(6) 0.034(2) Uani 1 1 d . U . . .
H39 H 0.3988 0.6615 0.3707 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4095(9) 0.4817(11) 0.3599(5) 0.030(2) Uani 1 1 d . U . . .
Cu3 Cu 0.22487(11) 0.52215(14) 0.22763(7) 0.0389(4) Uani 1 1 d . U . . .
O5 O 0.3273(5) 0.6096(8) 0.2322(3) 0.0310(16) Uani 1 1 d . U . . .
O6 O 0.4098(5) 0.5119(10) 0.1440(3) 0.0311(16) Uani 1 1 d . U . . .
C41 C 0.3238(7) 0.4961(16) 0.1124(4) 0.0300(18) Uani 1 1 d . U . . .
C42 C 0.2980(11) 0.3877(13) 0.0798(6) 0.040(3) Uani 1 1 d . U . . .
H42 H 0.3430 0.3284 0.0816 0.054 Uiso 1 1 calc R . . . .
C43 C 0.2101(11) 0.3679(14) 0.0462(7) 0.051(3) Uani 1 1 d . U . . .
H43 H 0.1947 0.2961 0.0245 0.068 Uiso 1 1 calc R . . . .
C44 C 0.1416(10) 0.4560(13) 0.0440(7) 0.045(3) Uani 1 1 d . U . . .
C45 C 0.0453(12) 0.4360(19) 0.0112(8) 0.062(4) Uani 1 1 d . U . . .
H45 H 0.0271 0.3657 -0.0114 0.082 Uiso 1 1 calc R . . . .
C46 C -0.0165(10) 0.519(2) 0.0138(7) 0.062(4) Uani 1 1 d . U . . .
H46 H -0.0782 0.5052 -0.0082 0.082 Uiso 1 1 calc R . . . .
C47 C 0.0025(10) 0.6260(19) 0.0465(7) 0.056(3) Uani 1 1 d . U . . .
H47 H -0.0440 0.6809 0.0481 0.075 Uiso 1 1 calc R . . . .
C48 C 0.0939(9) 0.6450(15) 0.0762(7) 0.046(3) Uani 1 1 d . U . . .
H48 H 0.1099 0.7154 0.0991 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1660(9) 0.5639(12) 0.0744(6) 0.039(2) Uani 1 1 d . U . . .
C50 C 0.2582(9) 0.5872(11) 0.1062(5) 0.0294(19) Uani 1 1 d . U . . .
C51 C 0.2865(8) 0.7019(11) 0.1362(5) 0.028(2) Uani 1 1 d . U . . .
C52 C 0.2809(8) 0.8075(12) 0.1028(6) 0.031(2) Uani 1 1 d . U . . .
C53 C 0.2540(9) 0.8091(13) 0.0399(6) 0.036(3) Uani 1 1 d . U . . .
H53 H 0.2362 0.7363 0.0196 0.048 Uiso 1 1 calc R . . . .
C54 C 0.2523(10) 0.9087(14) 0.0073(7) 0.044(3) Uani 1 1 d . U . . .
H54 H 0.2345 0.9052 -0.0348 0.058 Uiso 1 1 calc R . . . .
C55 C 0.2789(10) 1.0230(12) 0.0386(7) 0.044(3) Uani 1 1 d . U . . .
H55 H 0.2798 1.0939 0.0170 0.058 Uiso 1 1 calc R . . . .
C56 C 0.3023(10) 1.0247(12) 0.0995(7) 0.045(3) Uani 1 1 d . U . . .
H56 H 0.3143 1.0986 0.1196 0.060 Uiso 1 1 calc R . . . .
C57 C 0.3087(9) 0.9201(12) 0.1329(6) 0.036(2) Uani 1 1 d . U . . .
C58 C 0.3367(9) 0.9225(12) 0.1951(6) 0.038(2) Uani 1 1 d . U . . .
H58 H 0.3510 0.9964 0.2150 0.050 Uiso 1 1 calc R . . . .
C59 C 0.3438(10) 0.8213(13) 0.2274(6) 0.039(2) Uani 1 1 d . U . . .
H59 H 0.3651 0.8255 0.2694 0.052 Uiso 1 1 calc R . . . .
C60 C 0.3198(8) 0.7075(12) 0.1994(6) 0.033(2) Uani 1 1 d . U . . .
N1 N 0.6805(9) 0.2699(14) 0.4163(5) 0.045(3) Uani 1 1 d . U . . .
N2 N 0.8076(15) 0.153(2) 0.4197(9) 0.092(6) Uani 1 1 d . U . . .
C61 C 0.6747(15) 0.2005(16) 0.4703(7) 0.064(4) Uani 1 1 d D U . . .
H61a H 0.6110 0.2004 0.4728 0.085 Uiso 1 1 calc R . . . .
H61b H 0.7142 0.2375 0.5068 0.085 Uiso 1 1 calc R . . . .
C62 C 0.7067(16) 0.0716(17) 0.4643(8) 0.072(4) Uani 1 1 d D U . . .
H62a H 0.7022 0.0238 0.4986 0.096 Uiso 1 1 calc R . . . .
H62b H 0.6668 0.0349 0.4278 0.096 Uiso 1 1 calc R . . . .
C63 C 0.7979(15) 0.073(2) 0.4617(8) 0.074(5) Uani 1 1 d . U . . .
H63a H 0.8391 0.0951 0.5010 0.098 Uiso 1 1 calc R . . . .
H63b H 0.8153 -0.0071 0.4516 0.098 Uiso 1 1 calc R . . . .
C64 C 0.9024(18) 0.135(3) 0.4013(11) 0.089(6) Uani 1 1 d . U . . .
H64a H 0.9345 0.2123 0.4032 0.118 Uiso 1 1 calc R . . . .
H64b H 0.9433 0.0797 0.4292 0.118 Uiso 1 1 calc R . . . .
C65 C 0.8804(14) 0.090(2) 0.3430(10) 0.070(5) Uani 1 1 d . U . . .
H65a H 0.8312 0.0298 0.3381 0.093 Uiso 1 1 calc R . . . .
H65b H 0.9347 0.0490 0.3372 0.093 Uiso 1 1 calc R . . . .
C66 C 0.8496(15) 0.184(2) 0.2965(10) 0.079(6) Uani 1 1 d D U . . .
H66a H 0.8413 0.1459 0.2573 0.105 Uiso 1 1 calc R . . . .
H66b H 0.8995 0.2423 0.3019 0.105 Uiso 1 1 calc R . . . .
C67 C 0.7609(19) 0.252(3) 0.2946(11) 0.111(9) Uani 1 1 d D U . . .
H67a H 0.7497 0.3095 0.2617 0.148 Uiso 1 1 calc R . . . .
H67b H 0.7098 0.1939 0.2844 0.148 Uiso 1 1 calc R . . . .
C68 C 0.756(2) 0.311(3) 0.3444(11) 0.093(7) Uani 1 1 d . U . . .
H68a H 0.7052 0.3686 0.3327 0.124 Uiso 1 1 calc R . . . .
H68b H 0.8134 0.3581 0.3591 0.124 Uiso 1 1 calc R . . . .
C69 C 0.7444(15) 0.241(2) 0.3933(8) 0.064(5) Uani 1 1 d . U . . .
N3 N 0.1115(8) 0.4578(10) 0.2143(5) 0.036(2) Uani 1 1 d . U . . .
N4 N -0.0011(8) 0.3198(14) 0.1561(6) 0.050(3) Uani 1 1 d . U . . .
C70 C 0.0330(10) 0.5291(18) 0.2190(7) 0.056(3) Uani 1 1 d . U . . .
H70a H 0.0518 0.5772 0.2556 0.074 Uiso 1 1 calc R . . . .
H70b H 0.0155 0.5845 0.1850 0.074 Uiso 1 1 calc R . . . .
C71 C -0.0471(10) 0.4582(17) 0.2199(7) 0.057(4) Uani 1 1 d . U . . .
H71a H -0.0980 0.5112 0.2216 0.076 Uiso 1 1 calc R . . . .
H71b H -0.0321 0.4068 0.2555 0.076 Uiso 1 1 calc R . . . .
C72 C -0.0759(12) 0.381(2) 0.1636(8) 0.067(4) Uani 1 1 d . U . . .
H72a H -0.1236 0.3244 0.1667 0.090 Uiso 1 1 calc R . . . .
H72b H -0.1019 0.4325 0.1286 0.090 Uiso 1 1 calc R . . . .
C73 C -0.0201(13) 0.2211(19) 0.1155(7) 0.060(4) Uani 1 1 d . U . . .
H73a H -0.0831 0.2300 0.0893 0.080 Uiso 1 1 calc R . . . .
H73b H 0.0217 0.2261 0.0903 0.080 Uiso 1 1 calc R . . . .
C74 C -0.0117(14) 0.104(2) 0.1413(7) 0.063(4) Uani 1 1 d . U . . .
H74a H -0.0477 0.0475 0.1118 0.083 Uiso 1 1 calc R . . . .
H74b H -0.0371 0.1048 0.1756 0.083 Uiso 1 1 calc R . . . .
C75 C 0.0922(15) 0.0623(18) 0.1625(8) 0.063(4) Uani 1 1 d . U . . .
H75a H 0.0959 -0.0160 0.1821 0.084 Uiso 1 1 calc R . . . .
H75b H 0.1156 0.0534 0.1276 0.084 Uiso 1 1 calc R . . . .
C76 C 0.1502(15) 0.1495(18) 0.2047(8) 0.064(4) Uani 1 1 d . U . . .
H76a H 0.2124 0.1155 0.2198 0.085 Uiso 1 1 calc R . . . .
H76b H 0.1252 0.1577 0.2390 0.085 Uiso 1 1 calc R . . . .
C77 C 0.1592(10) 0.2738(17) 0.1808(7) 0.049(3) Uani 1 1 d . U . . .
H77a H 0.2179 0.3086 0.2042 0.066 Uiso 1 1 calc R . . . .
H77b H 0.1615 0.2665 0.1393 0.066 Uiso 1 1 calc R . . . .
C78 C 0.0849(10) 0.3565(15) 0.1822(6) 0.041(2) Uani 1 1 d . U . . .
N5 N 0.5139(10) 0.7805(11) 0.1109(5) 0.026(3) Uani 0.45 1 d . U P A 1
N6 N 0.5315(8) 0.9163(10) 0.0390(5) 0.028(4) Uani 0.45 1 d G U P A 1
C79 C 0.4908(11) 0.6860(9) 0.0650(7) 0.033(4) Uani 0.45 1 d G U P A 1
H79a H 0.4241 0.6857 0.0459 0.043 Uiso 0.45 1 calc R . P A 1
H79b H 0.5081 0.6077 0.0840 0.043 Uiso 0.45 1 calc R . P A 1
C80 C 0.5402(12) 0.7056(11) 0.0187(6) 0.037(5) Uani 0.45 1 d G U P A 1
H80a H 0.6070 0.7003 0.0371 0.049 Uiso 0.45 1 calc R . P A 1
H80b H 0.5224 0.6436 -0.0122 0.049 Uiso 0.45 1 calc R . P A 1
C81 C 0.5161(12) 0.8255(13) -0.0086(4) 0.039(6) Uani 0.45 1 d G U P A 1
H81a H 0.5545 0.8436 -0.0351 0.052 Uiso 0.45 1 calc R . P A 1
H81b H 0.4513 0.8266 -0.0325 0.052 Uiso 0.45 1 calc R . P A 1
C82 C 0.5332(14) 1.0393(11) 0.0199(7) 0.049(6) Uani 0.45 1 d DG U P A 1
H82a H 0.4952 1.0903 0.0377 0.065 Uiso 0.45 1 calc R . P A 1
H82b H 0.5107 1.0456 -0.0238 0.065 Uiso 0.45 1 calc R . P A 1
C86 C 0.5630(13) 0.9803(13) 0.1416(6) 0.044(5) Uani 0.45 1 d DG U P A 1
H86a H 0.5570 0.9464 0.1791 0.059 Uiso 0.45 1 calc R . P A 1
H86b H 0.5194 1.0473 0.1311 0.059 Uiso 0.45 1 calc R . P A 1
C87 C 0.5321(7) 0.8878(10) 0.0947(4) 0.031(4) Uani 0.45 1 d G U P A 1
C83 C 0.6353(17) 1.075(4) 0.0426(11) 0.061(8) Uani 0.45 1 d D U P A 1
H83a H 0.6718 1.0050 0.0371 0.082 Uiso 0.45 1 calc R . P A 1
H83b H 0.6461 1.1381 0.0163 0.082 Uiso 0.45 1 calc R . P A 1
C84 C 0.675(3) 1.117(4) 0.1071(10) 0.068(10) Uani 0.45 1 d D U P A 1
H84a H 0.7412 1.1305 0.1148 0.090 Uiso 0.45 1 calc R . P A 1
H84b H 0.6466 1.1949 0.1114 0.090 Uiso 0.45 1 calc R . P A 1
C85 C 0.6596(16) 1.032(3) 0.1545(12) 0.049(7) Uani 0.45 1 d D U P A 1
H85a H 0.7035 0.9658 0.1592 0.065 Uiso 0.45 1 calc R . P A 1
H85b H 0.6738 1.0750 0.1928 0.065 Uiso 0.45 1 calc R . P A 1
N5' N 0.5344(10) 0.8499(15) 0.1227(5) 0.044(4) Uani 0.55 1 d . U P A 2
N6' N 0.6281(8) 0.9493(11) 0.0742(5) 0.049(5) Uani 0.55 1 d G U P A 2
C79' C 0.4942(11) 0.7791(16) 0.0682(7) 0.064(8) Uani 0.55 1 d G U P A 2
H79a' H 0.4313 0.7549 0.0669 0.085 Uiso 0.55 1 calc R . P A 2
H79b' H 0.5309 0.7063 0.0691 0.085 Uiso 0.55 1 calc R . P A 2
C80' C 0.4920(11) 0.8500(19) 0.0136(5) 0.057(7) Uani 0.55 1 d G U P A 2
H80a' H 0.4671 0.8007 -0.0222 0.076 Uiso 0.55 1 calc R . P A 2
H80b' H 0.4519 0.9200 0.0109 0.076 Uiso 0.55 1 calc R . P A 2
C81' C 0.5868(12) 0.8894(17) 0.0165(5) 0.061(8) Uani 0.55 1 d G U P A 2
H81a' H 0.6244 0.8200 0.0126 0.081 Uiso 0.55 1 calc R . P A 2
H81b' H 0.5850 0.9449 -0.0164 0.081 Uiso 0.55 1 calc R . P A 2
C82' C 0.7105(10) 1.0184(16) 0.0781(8) 0.054(5) Uani 0.55 1 d DG U P A 2
H82a' H 0.7320 0.9963 0.0436 0.072 Uiso 0.55 1 calc R . P A 2
H82b' H 0.7578 0.9910 0.1139 0.072 Uiso 0.55 1 calc R . P A 2
C86' C 0.6329(13) 1.0071(17) 0.1746(6) 0.058(6) Uani 0.55 1 d DG U P A 2
H86a' H 0.6987 0.9902 0.1926 0.077 Uiso 0.55 1 calc R . P A 2
H86b' H 0.6006 0.9868 0.2043 0.077 Uiso 0.55 1 calc R . P A 2
C87' C 0.5980(8) 0.9287(11) 0.1218(4) 0.045(5) Uani 0.55 1 d G U P A 2
C83' C 0.709(2) 1.1543(17) 0.0806(10) 0.053(6) Uani 0.55 1 d D U P A 2
H83a' H 0.6547 1.1857 0.0503 0.071 Uiso 0.55 1 calc R . P A 2
H83b' H 0.7646 1.1877 0.0731 0.071 Uiso 0.55 1 calc R . P A 2
C84' C 0.705(2) 1.187(3) 0.1430(10) 0.059(6) Uani 0.55 1 d D U P A 2
H84a' H 0.7064 1.2746 0.1465 0.079 Uiso 0.55 1 calc R . P A 2
H84b' H 0.7606 1.1561 0.1719 0.079 Uiso 0.55 1 calc R . P A 2
C85' C 0.6211(19) 1.141(2) 0.1610(14) 0.065(6) Uani 0.55 1 d D U P A 2
H85a' H 0.5647 1.1553 0.1283 0.086 Uiso 0.55 1 calc R . P A 2
H85b' H 0.6158 1.1848 0.1964 0.086 Uiso 0.55 1 calc R . P A 2
C88 C 0.1465(11) 0.9182(15) 0.4097(6) 0.051(5) Uani 0.5 1 d . U P . .
C89 C 0.0770(11) 0.8540(18) 0.3703(8) 0.051(5) Uani 0.5 1 d G U P . .
H89 H 0.0247 0.8302 0.3817 0.067 Uiso 0.5 1 calc R . P . .
C90 C 0.0843(13) 0.8249(18) 0.3143(7) 0.052(5) Uani 0.5 1 d G U P . .
H90 H 0.0370 0.7813 0.2875 0.069 Uiso 0.5 1 calc R . P . .
C91 C 0.1611(14) 0.8600(18) 0.2975(7) 0.055(6) Uani 0.5 1 d G U P . .
H91 H 0.1661 0.8402 0.2593 0.073 Uiso 0.5 1 calc R . P . .
C92 C 0.2306(12) 0.9241(19) 0.3369(9) 0.059(6) Uani 0.5 1 d G U P . .
H92 H 0.2829 0.9480 0.3255 0.078 Uiso 0.5 1 calc R . P . .
C93 C 0.2233(11) 0.9532(16) 0.3930(8) 0.052(5) Uani 0.5 1 d G U P . .
H93 H 0.2706 0.9969 0.4198 0.069 Uiso 0.5 1 calc R . P . .
C94 C 0.1384(19) 0.950(3) 0.4717(7) 0.080(9) Uani 0.5 1 d G U P . .
H94a H 0.0808 0.9191 0.4762 0.121 Uiso 0.5 1 calc R . P . .
H94b H 0.1897 0.9153 0.5020 0.121 Uiso 0.5 1 calc R . P . .
H94c H 0.1396 1.0367 0.4763 0.121 Uiso 0.5 1 calc R . P . .


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
Eu1 Cu1 3.429(3) . ?
Eu1 O1 2.256(8) . ?
Eu1 O2 2.410(8) . ?
Eu1 C1 3.202(12) . ?
Eu1 O3 2.202(9) . ?
Eu1 O4 2.400(8) . ?
Eu1 C21 3.258(12) . ?
Eu1 C40 3.041(12) . ?
Eu1 O5 2.362(8) . ?
Eu1 O6 2.284(7) . ?
Eu1 C41 3.229(10) . ?
Eu1 C60 3.189(12) . ?
Cu1 O2 1.820(8) . ?
Cu1 N5 1.868(10) . ?
Cu1 N5' 1.965(12) . ?
O1 C1 1.315(16) . ?
O2 C20 1.351(14) . ?
C1 C2 1.375(19) . ?
C1 C10 1.417(18) . ?
C2 C3 1.41(3) . ?
C3 C4 1.40(2) . ?
C4 C5 1.43(2) . ?
C4 C9 1.423(17) . ?
C5 C6 1.28(3) . ?
C6 C7 1.42(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.444(17) . ?
C10 C11 1.537(16) . ?
C11 C12 1.425(17) . ?
C11 C20 1.334(16) . ?
C12 C13 1.403(19) . ?
C12 C17 1.447(19) . ?
C13 C14 1.37(2) . ?
C14 C15 1.38(3) . ?
C15 C16 1.38(3) . ?
C16 C17 1.45(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.347(19) . ?
C19 C20 1.426(16) . ?
Cu2 O4 1.885(9) . ?
Cu2 N1 1.859(14) . ?
O3 C21 1.327(14) . ?
O4 C40 1.344(15) . ?
C21 C22 1.412(16) . ?
C21 C30 1.400(14) . ?
C22 C23 1.360(18) . ?
C23 C24 1.416(18) . ?
C24 C25 1.440(17) . ?
C24 C29 1.427(16) . ?
C25 C26 1.380(17) . ?
C26 C27 1.36(2) . ?
C27 C28 1.378(17) . ?
C28 C29 1.450(15) . ?
C29 C30 1.420(16) . ?
C30 C31 1.479(17) . ?
C31 C32 1.422(19) . ?
C31 C40 1.383(18) . ?
C32 C33 1.36(2) . ?
C32 C37 1.422(19) . ?
C33 C34 1.424(19) . ?
C34 C35 1.49(3) . ?
C35 C36 1.28(3) . ?
C36 C37 1.427(18) . ?
C37 C38 1.44(2) . ?
C38 C39 1.34(2) . ?
C39 C40 1.413(18) . ?
Cu3 O5 1.825(9) . ?
Cu3 N3 1.820(12) . ?
O5 C60 1.334(15) . ?
O6 C41 1.324(13) . ?
C41 C42 1.44(2) . ?
C41 C50 1.413(19) . ?
C42 C43 1.37(2) . ?
C43 C44 1.43(2) . ?
C44 C45 1.47(2) . ?
C44 C49 1.41(2) . ?
C45 C46 1.34(3) . ?
C46 C47 1.41(3) . ?
C47 C48 1.39(2) . ?
C48 C49 1.44(2) . ?
C49 C50 1.418(18) . ?
C50 C51 1.477(18) . ?
C51 C52 1.415(17) . ?
C51 C60 1.429(18) . ?
C52 C53 1.418(18) . ?
C52 C57 1.457(19) . ?
C53 C54 1.36(2) . ?
C54 C55 1.48(2) . ?
C55 C56 1.38(2) . ?
C56 C57 1.404(19) . ?
C57 C58 1.41(2) . ?
C58 C59 1.36(2) . ?
C59 C60 1.44(2) . ?
N1 C61 1.52(2) . ?
N1 C69 1.29(2) . ?
N2 C63 1.38(3) . ?
N2 C64 1.64(3) . ?
N2 C69 1.40(2) . ?
C61 C62 1.552(10) . ?
C62 C63 1.41(3) . ?
C64 C65 1.41(3) . ?
C65 C66 1.50(3) . ?
C66 C67 1.545(10) . ?
C67 C68 1.37(4) . ?
C68 C69 1.45(3) . ?
N3 C70 1.47(2) . ?
N3 C78 1.37(2) . ?
N4 C72 1.39(2) . ?
N4 C73 1.44(3) . ?
N4 C78 1.346(19) . ?
C70 C71 1.47(2) . ?
C71 C72 1.54(2) . ?
C73 C74 1.44(3) . ?
C74 C75 1.59(3) . ?
C75 C76 1.50(3) . ?
C76 C77 1.53(3) . ?
C77 C78 1.47(2) . ?
N5 C79 1.4864 . ?
N5 C87 1.3204 . ?
N6 C81 1.4860 . ?
N6 C82 1.4599 . ?
N6 C87 1.3460 . ?
C79 C80 1.5066 . ?
C80 C81 1.4970 . ?
C82 C83 1.549(10) . ?
C86 C87 1.4941 . ?
C86 C85 1.533(10) . ?
C83 C84 1.544(10) . ?
C84 C85 1.537(10) . ?
N5' C79' 1.4863 . ?
N5' C87' 1.3204 . ?
N6' C81' 1.4864 . ?
N6' C82' 1.4600 . ?
N6' C87' 1.3457 . ?
C79' C80' 1.5064 . ?
C80' C81' 1.4969 . ?
C82' C83' 1.533(10) . ?
C86' C87' 1.4939 . ?
C86' C85' 1.548(10) . ?
C83' C84' 1.533(10) . ?
C84' C85' 1.543(10) . ?
C88 C89 1.3949 . ?
C88 C93 1.3949 . ?
C88 C94 1.5413 . ?
C89 C90 1.3947 . ?
C90 C91 1.3953 . ?
C91 C92 1.3950 . ?
C92 C93 1.3951 . ?

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 Eu1 Cu1 76.8(2) . . ?
O1 Eu1 O2 77.0(3) . . ?
O1 Eu1 C1 19.6(3) . . ?
O1 Eu1 O4 95.5(3) . . ?
O1 Eu1 C21 95.1(3) . . ?
O1 Eu1 C40 120.1(3) . . ?
O1 Eu1 O5 157.8(3) . . ?
O1 Eu1 O6 93.5(3) . . ?
O1 Eu1 C41 111.4(3) . . ?
O1 Eu1 C60 136.2(3) . . ?
O2 Eu1 Cu1 30.40(18) . . ?
O2 Eu1 C1 63.4(3) . . ?
O2 Eu1 C21 147.6(3) . . ?
O2 Eu1 C40 96.8(3) . . ?
O2 Eu1 C41 108.6(3) . . ?
O2 Eu1 C60 68.5(3) . . ?
C1 Eu1 Cu1 57.7(2) . . ?
C1 Eu1 C21 114.2(3) . . ?
C1 Eu1 C41 101.2(3) . . ?
O3 Eu1 Cu1 164.4(2) . . ?
O3 Eu1 O1 100.9(3) . . ?
O3 Eu1 O2 164.7(3) . . ?
O3 Eu1 C1 117.9(3) . . ?
O3 Eu1 O4 79.6(3) . . ?
O3 Eu1 C21 17.2(3) . . ?
O3 Eu1 C40 70.9(3) . . ?
O3 Eu1 O5 100.7(3) . . ?
O3 Eu1 O6 97.9(3) . . ?
O3 Eu1 C41 86.3(4) . . ?
O3 Eu1 C60 119.3(3) . . ?
O4 Eu1 Cu1 115.9(2) . . ?
O4 Eu1 O2 85.5(3) . . ?
O4 Eu1 C1 107.1(3) . . ?
O4 Eu1 C21 63.7(3) . . ?
O4 Eu1 C40 25.3(3) . . ?
O4 Eu1 C41 151.6(3) . . ?
O4 Eu1 C60 107.5(3) . . ?
C21 Eu1 Cu1 171.9(2) . . ?
C40 Eu1 Cu1 123.9(2) . . ?
C40 Eu1 C1 132.3(3) . . ?
C40 Eu1 C21 59.6(3) . . ?
C40 Eu1 C41 126.4(3) . . ?
C40 Eu1 C60 90.8(3) . . ?
O5 Eu1 Cu1 81.0(2) . . ?
O5 Eu1 O2 83.6(3) . . ?
O5 Eu1 C1 138.5(3) . . ?
O5 Eu1 O4 93.6(3) . . ?
O5 Eu1 C21 107.1(3) . . ?
O5 Eu1 C40 72.6(3) . . ?
O5 Eu1 C41 64.8(3) . . ?
O5 Eu1 C60 22.0(3) . . ?
O6 Eu1 Cu1 67.1(3) . . ?
O6 Eu1 O2 97.3(3) . . ?
O6 Eu1 C1 81.8(3) . . ?
O6 Eu1 O4 171.0(3) . . ?
O6 Eu1 C21 114.7(3) . . ?
O6 Eu1 C40 145.8(3) . . ?
O6 Eu1 O5 78.2(3) . . ?
O6 Eu1 C41 19.7(3) . . ?
O6 Eu1 C60 66.0(3) . . ?
C41 Eu1 Cu1 80.4(3) . . ?
C41 Eu1 C21 103.6(4) . . ?
C60 Eu1 Cu1 59.8(2) . . ?
C60 Eu1 C1 116.7(3) . . ?
C60 Eu1 C21 128.3(3) . . ?
C60 Eu1 C41 58.8(4) . . ?
O2 Cu1 Eu1 42.1(3) . . ?
O2 Cu1 N5 164.6(5) . . ?
O2 Cu1 N5' 169.6(5) . . ?
N5 Cu1 Eu1 122.8(4) . . ?
N5' Cu1 Eu1 148.3(4) . . ?
C1 O1 Eu1 125.4(7) . . ?
Cu1 O2 Eu1 107.5(4) . . ?
C20 O2 Eu1 118.3(7) . . ?
C20 O2 Cu1 118.6(8) . . ?
O1 C1 Eu1 35.1(5) . . ?
O1 C1 C2 118.4(14) . . ?
O1 C1 C10 122.4(11) . . ?
C2 C1 Eu1 116.3(10) . . ?
C2 C1 C10 119.2(15) . . ?
C10 C1 Eu1 113.0(7) . . ?
C1 C2 C3 120.8(19) . . ?
C4 C3 C2 121.0(14) . . ?
C3 C4 C5 121.4(14) . . ?
C3 C4 C9 120.0(14) . . ?
C9 C4 C5 118.4(15) . . ?
C6 C5 C4 123.8(15) . . ?
C5 C6 C7 117.3(16) . . ?
C8 C7 C6 122.3(17) . . ?
C7 C8 C9 120.1(14) . . ?
C4 C9 C10 117.4(13) . . ?
C8 C9 C4 117.5(13) . . ?
C8 C9 C10 125.1(11) . . ?
C1 C10 C9 121.3(11) . . ?
C1 C10 C11 119.5(10) . . ?
C9 C10 C11 119.1(11) . . ?
C12 C11 C10 121.0(10) . . ?
C20 C11 C10 116.9(10) . . ?
C20 C11 C12 122.1(11) . . ?
C11 C12 C17 116.3(11) . . ?
C13 C12 C11 124.5(12) . . ?
C13 C12 C17 119.2(12) . . ?
C14 C13 C12 120.7(15) . . ?
C13 C14 C15 121.3(15) . . ?
C14 C15 C16 121.0(17) . . ?
C15 C16 C17 120.0(16) . . ?
C12 C17 C16 117.2(13) . . ?
C18 C17 C12 119.6(13) . . ?
C18 C17 C16 123.2(14) . . ?
C19 C18 C17 121.8(13) . . ?
C18 C19 C20 119.6(12) . . ?
O2 C20 C19 113.2(10) . . ?
C11 C20 O2 126.6(11) . . ?
C11 C20 C19 120.2(12) . . ?
O4 Cu2 Eu1 39.4(2) . . ?
N1 Cu2 Eu1 141.7(4) . . ?
N1 Cu2 O4 177.6(6) . . ?
C21 O3 Eu1 133.3(7) . . ?
Cu2 O4 Eu1 110.8(4) . . ?
C40 O4 Eu1 105.1(6) . . ?
C40 O4 Cu2 123.4(8) . . ?
O3 C21 Eu1 29.5(5) . . ?
O3 C21 C22 117.4(10) . . ?
O3 C21 C30 123.0(10) . . ?
C22 C21 Eu1 125.3(8) . . ?
C30 C21 Eu1 106.4(8) . . ?
C30 C21 C22 119.5(11) . . ?
C23 C22 C21 124.2(11) . . ?
C22 C23 C24 117.3(12) . . ?
C23 C24 C25 121.1(11) . . ?
C23 C24 C29 120.2(11) . . ?
C29 C24 C25 118.7(11) . . ?
C26 C25 C24 120.6(13) . . ?
C27 C26 C25 121.0(14) . . ?
C26 C27 C28 120.8(11) . . ?
C27 C28 C29 121.6(11) . . ?
C24 C29 C28 116.6(11) . . ?
C30 C29 C24 120.9(10) . . ?
C30 C29 C28 122.3(10) . . ?
C21 C30 C29 117.8(11) . . ?
C21 C30 C31 119.8(10) . . ?
C29 C30 C31 122.4(9) . . ?
C32 C31 C30 118.0(12) . . ?
C40 C31 C30 119.5(11) . . ?
C40 C31 C32 122.5(12) . . ?
C31 C32 C37 117.6(13) . . ?
C33 C32 C31 126.8(13) . . ?
C33 C32 C37 115.4(12) . . ?
C32 C33 C34 125.2(16) . . ?
C33 C34 C35 115.9(17) . . ?
C36 C35 C34 118.8(14) . . ?
C35 C36 C37 123.8(17) . . ?
C32 C37 C36 120.5(15) . . ?
C32 C37 C38 118.6(12) . . ?
C36 C37 C38 120.9(14) . . ?
C39 C38 C37 121.6(13) . . ?
C38 C39 C40 121.0(14) . . ?
O4 C40 Eu1 49.7(5) . . ?
O4 C40 C31 121.8(11) . . ?
O4 C40 C39 119.6(12) . . ?
C31 C40 Eu1 107.8(7) . . ?
C31 C40 C39 118.6(12) . . ?
C39 C40 Eu1 109.7(8) . . ?
O5 Cu3 Eu1 37.3(3) . . ?
N3 Cu3 Eu1 151.6(4) . . ?
N3 Cu3 O5 169.2(4) . . ?
Cu3 O5 Eu1 114.7(4) . . ?
C60 O5 Eu1 116.5(7) . . ?
C60 O5 Cu3 118.8(7) . . ?
C41 O6 Eu1 124.8(6) . . ?
O6 C41 Eu1 35.5(4) . . ?
O6 C41 C42 119.4(13) . . ?
O6 C41 C50 121.4(14) . . ?
C42 C41 Eu1 121.5(9) . . ?
C50 C41 Eu1 110.3(8) . . ?
C50 C41 C42 119.0(11) . . ?
C43 C42 C41 121.5(15) . . ?
C42 C43 C44 119.6(15) . . ?
C43 C44 C45 121.6(16) . . ?
C49 C44 C43 119.7(13) . . ?
C49 C44 C45 118.7(16) . . ?
C46 C45 C44 118.6(18) . . ?
C45 C46 C47 125.5(15) . . ?
C48 C47 C46 115.3(18) . . ?
C47 C48 C49 123.7(18) . . ?
C44 C49 C48 118.0(13) . . ?
C44 C49 C50 120.6(14) . . ?
C50 C49 C48 121.2(13) . . ?
C41 C50 C49 119.1(12) . . ?
C41 C50 C51 119.0(11) . . ?
C49 C50 C51 121.8(12) . . ?
C52 C51 C50 120.4(10) . . ?
C52 C51 C60 119.3(12) . . ?
C60 C51 C50 120.3(11) . . ?
C51 C52 C53 123.0(12) . . ?
C51 C52 C57 119.9(11) . . ?
C53 C52 C57 117.0(12) . . ?
C54 C53 C52 123.7(14) . . ?
C53 C54 C55 118.6(13) . . ?
C56 C55 C54 118.9(12) . . ?
C55 C56 C57 121.8(14) . . ?
C56 C57 C52 119.7(12) . . ?
C56 C57 C58 121.2(13) . . ?
C58 C57 C52 119.0(12) . . ?
C59 C58 C57 121.3(13) . . ?
C58 C59 C60 121.5(12) . . ?
O5 C60 Eu1 41.5(5) . . ?
O5 C60 C51 120.9(12) . . ?
O5 C60 C59 120.2(11) . . ?
C51 C60 Eu1 108.8(8) . . ?
C51 C60 C59 119.0(12) . . ?
C59 C60 Eu1 116.6(8) . . ?
C61 N1 Cu2 117.3(10) . . ?
C69 N1 Cu2 125.1(12) . . ?
C69 N1 C61 117.1(15) . . ?
C63 N2 C64 113.0(17) . . ?
C63 N2 C69 125.5(19) . . ?
C69 N2 C64 121.4(18) . . ?
N1 C61 C62 108.2(13) . . ?
C63 C62 C61 109(2) . . ?
N2 C63 C62 110.3(17) . . ?
C65 C64 N2 108(2) . . ?
C64 C65 C66 113(2) . . ?
C65 C66 C67 117.5(17) . . ?
C68 C67 C66 118(2) . . ?
C67 C68 C69 117(3) . . ?
N1 C69 N2 120.2(17) . . ?
N1 C69 C68 118.5(18) . . ?
N2 C69 C68 120.8(18) . . ?
C70 N3 Cu3 121.6(10) . . ?
C78 N3 Cu3 123.1(10) . . ?
C78 N3 C70 112.2(12) . . ?
C72 N4 C73 116.9(14) . . ?
C78 N4 C72 121.3(16) . . ?
C78 N4 C73 121.7(15) . . ?
C71 C70 N3 113.8(15) . . ?
C70 C71 C72 109.2(14) . . ?
N4 C72 C71 110.3(13) . . ?
C74 C73 N4 116.7(14) . . ?
C73 C74 C75 111.5(17) . . ?
C76 C75 C74 111.2(17) . . ?
C75 C76 C77 117.1(15) . . ?
C78 C77 C76 114.9(14) . . ?
N3 C78 C77 115.5(13) . . ?
N4 C78 N3 127.3(14) . . ?
N4 C78 C77 116.9(15) . . ?
C79 N5 Cu1 123.9(7) . . ?
C87 N5 Cu1 117.6(7) . . ?
C87 N5 C79 118.2 . . ?
C82 N6 C81 115.7 . . ?
C87 N6 C81 121.7 . . ?
C87 N6 C82 122.0 . . ?
N5 C79 C80 110.9 . . ?
C81 C80 C79 109.3 . . ?
N6 C81 C80 109.3 . . ?
N6 C82 C83 104.0(17) . . ?
C87 C86 C85 119.8(15) . . ?
N5 C87 N6 123.7 . . ?
N5 C87 C86 118.3 . . ?
N6 C87 C86 117.7 . . ?
C84 C83 C82 119(3) . . ?
C85 C84 C83 115(3) . . ?
C86 C85 C84 115(2) . . ?
C79' N5' Cu1 108.2(7) . . ?
C87' N5' Cu1 125.6(7) . . ?
C87' N5' C79' 118.2 . . ?
C82' N6' C81' 115.7 . . ?
C87' N6' C81' 121.7 . . ?
C87' N6' C82' 122.1 . . ?
N5' C79' C80' 110.9 . . ?
C81' C80' C79' 109.3 . . ?
N6' C81' C80' 109.3 . . ?
N6' C82' C83' 120.8(14) . . ?
C87' C86' C85' 114.4(14) . . ?
N5' C87' N6' 123.7 . . ?
N5' C87' C86' 118.3 . . ?
N6' C87' C86' 117.7 . . ?
C82' C83' C84' 106(2) . . ?
C83' C84' C85' 116(2) . . ?
C84' C85' C86' 109(2) . . ?
C89 C88 C94 120.0 . . ?
C93 C88 C89 120.0 . . ?
C93 C88 C94 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C91 C92 C93 120.0 . . ?
C88 C93 C92 120.0 . . ?
####################################################################### 
# 
# 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_40244
_database_code_depnum_ccdc_archive 'CCDC 1850921'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound 2-La

_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C174 H168 Cu6 La2 N12 O12, C7 H8'
_chemical_formula_sum            'C181 H176 Cu6 La2 N12 O12'
_chemical_formula_weight         3370.39

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   15.565(13)
_cell_length_b                   11.095(8)
_cell_length_c                   23.637(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.22(3)
_cell_angle_gamma                90
_cell_volume                     3919(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.461
_cell_measurement_theta_min      3.140
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plank
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            138412
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13418
_reflns_number_total             17923
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         17923
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+12.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.53368(4) 0.58916(5) 0.75835(2) 0.02957(15) Uani 1 1 d . . . . .
Cu1 Cu 0.77187(10) 0.55189(13) 0.77369(6) 0.0419(4) Uani 1 1 d . . . . .
Cu2 Cu 0.41210(10) 0.72065(13) 0.61376(5) 0.0357(3) Uani 1 1 d . . . . .
Cu3 Cu 0.4630(6) 0.3366(5) 0.8089(4) 0.0265(12) Uani 0.5 1 d . . P A 1
Cu3* Cu 0.4561(7) 0.2978(5) 0.8019(4) 0.0334(15) Uani 0.5 1 d . . P A 2
O1 O 0.6679(5) 0.4651(7) 0.7664(3) 0.0327(17) Uani 1 1 d . . . . .
O2 O 0.6009(4) 0.5780(8) 0.8612(3) 0.0326(16) Uani 1 1 d . . . . .
O3 O 0.5016(5) 0.6087(7) 0.6472(3) 0.0333(18) Uani 1 1 d . . . . .
O4 O 0.5726(6) 0.7852(7) 0.7438(3) 0.0349(17) Uani 1 1 d . . . . .
O5 O 0.4549(5) 0.3885(7) 0.7342(3) 0.0292(16) Uani 1 1 d . . . . .
O6 O 0.3908(5) 0.6184(7) 0.7677(3) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.8855(7) 0.6226(10) 0.7875(4) 0.049(3) Uani 1 1 d . . . . .
N2 N 0.9936(8) 0.7533(11) 0.8462(5) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.3160(8) 0.8274(11) 0.5800(4) 0.046(2) Uani 1 1 d . U . B 1
N4 N 0.1857(10) 0.9310(15) 0.5790(6) 0.084(4) Uani 1 1 d . U . B 1
N5 N 0.4802(14) 0.2854(19) 0.8873(9) 0.032(3) Uani 0.5 1 d . U P A 1
N5* N 0.4531(14) 0.223(2) 0.8724(9) 0.037(3) Uani 0.5 1 d . U P A 2
N6 N 0.4697(16) 0.151(2) 0.9589(9) 0.043(3) Uani 0.5 1 d . U P A 1
N6* N 0.3720(14) 0.1137(19) 0.9257(8) 0.044(3) Uani 0.5 1 d . U P A 2
C1 C 0.6751(7) 0.3636(10) 0.8002(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.6447(7) 0.2535(10) 0.7724(4) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.620417 0.253011 0.731756 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6490(8) 0.1488(10) 0.8017(5) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.629674 0.077633 0.781336 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6844(7) 0.1482(10) 0.8658(4) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.6874(9) 0.0397(11) 0.8979(5) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.668719 -0.032278 0.878147 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7180(9) 0.0415(11) 0.9581(5) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.719962 -0.029356 0.979422 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7466(9) 0.1513(10) 0.9876(5) 0.038(3) Uani 1 1 d . . . . .
H7 H 0.765379 0.152769 1.028581 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7471(7) 0.2547(10) 0.9570(4) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.770288 0.324535 0.977391 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7132(7) 0.2593(10) 0.8946(4) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.7120(6) 0.3678(9) 0.8625(4) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.7449(7) 0.4846(9) 0.8921(4) 0.028(2) Uani 1 1 d . . . . .
C12 C 0.8385(7) 0.4965(10) 0.9211(4) 0.030(2) Uani 1 1 d . . . . .
C13 C 0.9008(7) 0.4083(10) 0.9169(4) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.880450 0.338851 0.895252 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9924(8) 0.4211(13) 0.9440(6) 0.047(3) Uani 1 1 d . . . . .
H14 H 1.032297 0.361982 0.939428 0.057 Uiso 1 1 calc R . . . .
C15 C 1.0232(9) 0.5218(15) 0.9776(5) 0.054(4) Uani 1 1 d . . . . .
H15 H 1.083903 0.528735 0.996863 0.064 Uiso 1 1 calc R . . . .
C16 C 0.9670(8) 0.6104(12) 0.9831(5) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.989592 0.678177 1.005515 0.052 Uiso 1 1 calc R . . . .
C17 C 0.8701(7) 0.6016(11) 0.9541(4) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.8099(9) 0.6928(10) 0.9564(5) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.830176 0.760832 0.979209 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7222(8) 0.6844(10) 0.9260(5) 0.032(2) Uani 1 1 d . . . . .
H19 H 0.684284 0.748520 0.927306 0.039 Uiso 1 1 calc R . . . .
C20 C 0.6858(7) 0.5792(12) 0.8918(4) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.5838(8) 0.6194(10) 0.6401(4) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.6262(8) 0.5092(11) 0.6306(5) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.595173 0.436678 0.627119 0.043 Uiso 1 1 calc R . . . .
C23 C 0.7126(9) 0.5107(11) 0.6267(5) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.739652 0.437983 0.622215 0.049 Uiso 1 1 calc R . . . .
C24 C 0.7608(8) 0.6161(11) 0.6291(5) 0.040(3) Uani 1 1 d . . . . .
C25 C 0.8481(9) 0.6206(14) 0.6246(5) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.875549 0.548178 0.620089 0.066 Uiso 1 1 calc R . . . .
C26 C 0.8956(10) 0.7234(17) 0.6265(6) 0.060(4) Uani 1 1 d . . . . .
H26 H 0.953061 0.721242 0.621952 0.071 Uiso 1 1 calc R . . . .
C27 C 0.8564(9) 0.8339(14) 0.6355(6) 0.054(4) Uani 1 1 d . . . . .
H27 H 0.888886 0.905103 0.638241 0.065 Uiso 1 1 calc R . . . .
C28 C 0.7694(8) 0.8367(12) 0.6401(5) 0.042(3) Uani 1 1 d . . . . .
H28 H 0.743692 0.910122 0.645243 0.051 Uiso 1 1 calc R . . . .
C29 C 0.7188(8) 0.7276(11) 0.6371(5) 0.036(3) Uani 1 1 d . . . . .
C30 C 0.6290(8) 0.7266(11) 0.6419(4) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.5818(8) 0.8416(9) 0.6477(4) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.5611(8) 0.9314(10) 0.6014(4) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.5810(8) 0.9120(10) 0.5464(4) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.606930 0.839823 0.539706 0.041 Uiso 1 1 calc R . . . .
C34 C 0.5622(9) 0.9978(10) 0.5042(4) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.576844 0.983868 0.469191 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5215(9) 1.1072(14) 0.5114(5) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.508697 1.164366 0.481392 0.059 Uiso 1 1 calc R . . . .
C36 C 0.5008(10) 1.1288(12) 0.5631(5) 0.050(3) Uani 1 1 d . . . . .
H36 H 0.475212 1.201905 0.568874 0.060 Uiso 1 1 calc R . . . .
C37 C 0.5186(9) 1.0387(10) 0.6085(4) 0.038(3) Uani 1 1 d . . . . .
C38 C 0.4901(8) 1.0550(10) 0.6613(4) 0.037(3) Uani 1 1 d . . . . .
H38 H 0.459070 1.124265 0.665757 0.044 Uiso 1 1 calc R . . . .
C39 C 0.5083(8) 0.9705(11) 0.7041(4) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.489180 0.982700 0.737590 0.040 Uiso 1 1 calc R . . . .
C40 C 0.5565(8) 0.8620(10) 0.6993(4) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.3759(7) 0.3934(9) 0.6903(4) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.3826(7) 0.3609(10) 0.6330(4) 0.030(2) Uani 1 1 d . . . . .
H42 H 0.438272 0.340298 0.628608 0.036 Uiso 1 1 calc R . . . .
C43 C 0.3106(8) 0.3593(13) 0.5852(5) 0.040(3) Uani 1 1 d . . . . .
H43 H 0.316443 0.337170 0.548492 0.049 Uiso 1 1 calc R . . . .
C44 C 0.2262(10) 0.3919(15) 0.5920(5) 0.055(4) Uani 1 1 d . . . . .
C45 C 0.1458(12) 0.394(2) 0.5442(7) 0.097(7) Uani 1 1 d . . . . .
H45 H 0.150420 0.372867 0.507128 0.116 Uiso 1 1 calc R . . . .
C46 C 0.0677(13) 0.424(3) 0.5483(8) 0.109(9) Uani 1 1 d . . . . .
H46 H 0.017269 0.412572 0.516549 0.131 Uiso 1 1 calc R . . . .
C47 C 0.0595(11) 0.474(2) 0.6025(9) 0.105(8) Uani 1 1 d . . . . .
H47 H 0.005129 0.505829 0.604573 0.127 Uiso 1 1 calc R . . . .
C48 C 0.1341(9) 0.4755(16) 0.6524(7) 0.063(4) Uani 1 1 d . . . . .
H48 H 0.129154 0.506546 0.687910 0.076 Uiso 1 1 calc R . . . .
C49 C 0.2179(9) 0.4283(12) 0.6481(6) 0.044(3) Uani 1 1 d . . . . .
C50 C 0.2955(7) 0.4248(10) 0.6983(5) 0.031(2) Uani 1 1 d . . . . .
C51 C 0.2895(7) 0.4534(10) 0.7593(5) 0.031(2) Uani 1 1 d . . . . .
C52 C 0.2347(7) 0.3823(12) 0.7867(5) 0.038(3) Uani 1 1 d . . . . .
C53 C 0.1823(8) 0.2843(12) 0.7598(5) 0.043(3) Uani 1 1 d . . . . .
H53 H 0.185083 0.258401 0.722937 0.051 Uiso 1 1 calc R . . . .
C54 C 0.1282(11) 0.2274(16) 0.7863(8) 0.068(4) Uani 1 1 d . . . . .
H54 H 0.091200 0.165818 0.766641 0.082 Uiso 1 1 calc R . . . .
C55 C 0.1270(12) 0.2603(17) 0.8443(8) 0.072(5) Uani 1 1 d . . . . .
H55 H 0.090247 0.218823 0.862601 0.087 Uiso 1 1 calc R . . . .
C56 C 0.1773(10) 0.3487(16) 0.8721(6) 0.060(4) Uani 1 1 d . . . . .
H56 H 0.175463 0.369637 0.909849 0.072 Uiso 1 1 calc R . . . .
C57 C 0.2339(9) 0.4122(14) 0.8456(6) 0.052(4) Uani 1 1 d . . . . .
C58 C 0.2893(10) 0.5065(16) 0.8756(6) 0.062(4) Uani 1 1 d . . . . .
H58 H 0.291047 0.523703 0.914420 0.075 Uiso 1 1 calc R . . . .
C59 C 0.3387(9) 0.5709(17) 0.8493(6) 0.059(4) Uani 1 1 d . . . . .
H59 H 0.373976 0.632665 0.870285 0.071 Uiso 1 1 calc R . . . .
C60 C 0.3401(8) 0.5492(11) 0.7896(5) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.9586(9) 0.5413(12) 0.7806(6) 0.047(3) Uani 1 1 d . . . . .
H61a H 0.970833 0.480771 0.811407 0.057 Uiso 1 1 calc R . . . .
H61b H 0.939127 0.500234 0.742936 0.057 Uiso 1 1 calc R . . . .
C62 C 1.0411(8) 0.6097(15) 0.7837(6) 0.054(4) Uani 1 1 d . . . . .
H62a H 1.030903 0.662517 0.749815 0.065 Uiso 1 1 calc R . . . .
H62b H 1.088436 0.553845 0.782267 0.065 Uiso 1 1 calc R . . . .
C63 C 1.0705(10) 0.6832(15) 0.8388(6) 0.057(4) Uani 1 1 d . . . . .
H63a H 1.093250 0.630738 0.872445 0.068 Uiso 1 1 calc R . . . .
H63b H 1.118195 0.737506 0.836244 0.068 Uiso 1 1 calc R . . . .
C64 C 1.0162(10) 0.8475(12) 0.8905(5) 0.053(4) Uani 1 1 d . . . . .
H64a H 1.077616 0.836513 0.913964 0.064 Uiso 1 1 calc R . . . .
H64b H 0.978132 0.839472 0.916489 0.064 Uiso 1 1 calc R . . . .
C65 C 1.0059(12) 0.9731(17) 0.8650(7) 0.071(5) Uani 1 1 d . . . . .
H65a H 1.039316 1.028395 0.894856 0.085 Uiso 1 1 calc R . . . .
H65b H 1.032570 0.975195 0.832466 0.085 Uiso 1 1 calc R . . . .
C66 C 0.9129(12) 1.0168(15) 0.8436(7) 0.067(4) Uani 1 1 d . . . . .
H66a H 0.913706 1.096024 0.826335 0.080 Uiso 1 1 calc R . . . .
H66b H 0.889219 1.026113 0.877165 0.080 Uiso 1 1 calc R . . . .
C67 C 0.8486(11) 0.9356(13) 0.7978(6) 0.054(3) Uani 1 1 d . . . . .
H67a H 0.790631 0.974737 0.785082 0.064 Uiso 1 1 calc R . . . .
H67b H 0.871105 0.927998 0.763578 0.064 Uiso 1 1 calc R . . . .
C68 C 0.8363(9) 0.8091(14) 0.8205(6) 0.052(3) Uani 1 1 d . . . . .
H68a H 0.832960 0.815857 0.860728 0.062 Uiso 1 1 calc R . . . .
H68b H 0.779603 0.776923 0.796953 0.062 Uiso 1 1 calc R . . . .
C69 C 0.9073(8) 0.7232(12) 0.8191(5) 0.042(3) Uani 1 1 d . . . . .
C70 C 0.3202(10) 0.9000(15) 0.5286(6) 0.061(3) Uani 1 1 d . U . B 1
H70a H 0.283546 0.862354 0.492929 0.074 Uiso 1 1 calc R . . B 1
H70b H 0.381370 0.902075 0.526182 0.074 Uiso 1 1 calc R . . B 1
C71 C 0.2870(11) 1.0306(16) 0.5325(7) 0.070(3) Uani 1 1 d . U . B 1
H71a H 0.323289 1.070313 0.567666 0.084 Uiso 1 1 calc R . . B 1
H71b H 0.289850 1.076999 0.498308 0.084 Uiso 1 1 calc R . . B 1
C72 C 0.1962(11) 1.0189(16) 0.5348(7) 0.071(4) Uani 1 1 d . U . B 1
H72a H 0.159139 0.994462 0.496271 0.085 Uiso 1 1 calc R . . B 1
H72b H 0.175101 1.096958 0.543698 0.085 Uiso 1 1 calc R . . B 1
C73 C 0.1016(12) 0.931(2) 0.5987(9) 0.089(5) Uani 1 1 d . U . B 1
H73a H 0.055517 0.974573 0.569978 0.106 Uiso 1 1 calc R . . B 1
H73b H 0.081299 0.848127 0.599114 0.106 Uiso 1 1 calc R . . B 1
C74 C 0.1112(13) 0.983(2) 0.6562(9) 0.087(5) Uani 1 1 d . U . B 1
H74a H 0.053649 1.013251 0.658368 0.105 Uiso 1 1 calc R . . B 1
H74b H 0.152386 1.050475 0.662075 0.105 Uiso 1 1 calc R . . B 1
C75 C 0.1454(14) 0.891(2) 0.7041(10) 0.092(5) Uani 1 1 d . U . B 1
H75a H 0.098872 0.832154 0.702210 0.110 Uiso 1 1 calc R . . B 1
H75b H 0.157560 0.931481 0.741955 0.110 Uiso 1 1 calc R . . B 1
C76 C 0.2327(15) 0.8241(19) 0.7003(9) 0.095(5) Uani 1 1 d . U . B 1
H76a H 0.280620 0.883035 0.708291 0.115 Uiso 1 1 calc R . . B 1
H76b H 0.247812 0.765844 0.732106 0.115 Uiso 1 1 calc R . . B 1
C77 C 0.2339(15) 0.7638(19) 0.6489(9) 0.088(5) Uani 1 1 d . U . B 1
H77a H 0.176823 0.723927 0.633069 0.105 Uiso 1 1 calc R . . B 1
H77b H 0.279816 0.702053 0.658639 0.105 Uiso 1 1 calc R . . B 1
C78 C 0.2522(12) 0.8482(17) 0.6000(7) 0.070(4) Uani 1 1 d . U . B 1
C79 C 0.5099(17) 0.380(2) 0.9339(9) 0.036(4) Uani 0.5 1 d . U P A 1
H79a H 0.495387 0.458990 0.916372 0.044 Uiso 0.5 1 calc R . P A 1
H79b H 0.574248 0.375316 0.950440 0.044 Uiso 0.5 1 calc R . P A 1
C79* C 0.4995(17) 0.290(2) 0.9282(10) 0.038(4) Uani 0.5 1 d . U P A 2
H79c H 0.557866 0.316148 0.926136 0.046 Uiso 0.5 1 calc R . P A 2
H79d H 0.464866 0.360339 0.931833 0.046 Uiso 0.5 1 calc R . P A 2
C80 C 0.4650(18) 0.363(2) 0.9821(10) 0.042(4) Uani 0.5 1 d . U P A 1
H80a H 0.400832 0.374216 0.966792 0.050 Uiso 0.5 1 calc R . P A 1
H80b H 0.487712 0.421052 1.013432 0.050 Uiso 0.5 1 calc R . P A 1
C80* C 0.5100(18) 0.214(3) 0.9797(11) 0.039(4) Uani 0.5 1 d . U P A 2
H80c H 0.540858 0.257579 1.014924 0.047 Uiso 0.5 1 calc R . P A 2
H80d H 0.545222 0.142997 0.976654 0.047 Uiso 0.5 1 calc R . P A 2
C81 C 0.4856(19) 0.236(2) 1.0052(12) 0.044(4) Uani 0.5 1 d . U P A 1
H81a H 0.547806 0.231682 1.028167 0.053 Uiso 0.5 1 calc R . P A 1
H81b H 0.448826 0.216843 1.030946 0.053 Uiso 0.5 1 calc R . P A 1
C81* C 0.4206(18) 0.176(2) 0.9832(10) 0.041(4) Uani 0.5 1 d . U P A 2
H81c H 0.386856 0.246458 0.989226 0.050 Uiso 0.5 1 calc R . P A 2
H81d H 0.426354 0.121859 1.016122 0.050 Uiso 0.5 1 calc R . P A 2
C82 C 0.447(2) 0.028(3) 0.9751(12) 0.053(5) Uani 0.5 1 d . U P A 1
H82a H 0.481610 -0.030038 0.960214 0.064 Uiso 0.5 1 calc R . P A 1
H82b H 0.464414 0.021435 1.017674 0.064 Uiso 0.5 1 calc R . P A 1
C82* C 0.2876(19) 0.051(2) 0.9242(11) 0.050(4) Uani 0.5 1 d . U P A 2
H82c H 0.240011 0.083833 0.892119 0.060 Uiso 0.5 1 calc R . P A 2
H82d H 0.272622 0.067859 0.960655 0.060 Uiso 0.5 1 calc R . P A 2
C83 C 0.352(2) -0.006(3) 0.9533(13) 0.061(5) Uani 0.5 1 d . U P A 1
H83a H 0.316252 0.062575 0.958607 0.073 Uiso 0.5 1 calc R . P A 1
H83b H 0.340743 -0.071088 0.977345 0.073 Uiso 0.5 1 calc R . P A 1
C83* C 0.292(2) -0.087(3) 0.9164(12) 0.057(5) Uani 0.5 1 d . U P A 2
H83c H 0.345367 -0.117293 0.944393 0.068 Uiso 0.5 1 calc R . P A 2
H83d H 0.240668 -0.123206 0.925542 0.068 Uiso 0.5 1 calc R . P A 2
C84 C 0.322(2) -0.043(3) 0.8904(13) 0.063(5) Uani 0.5 1 d . U P A 1
H84a H 0.258270 -0.060348 0.880393 0.075 Uiso 0.5 1 calc R . P A 1
H84b H 0.352023 -0.117972 0.886161 0.075 Uiso 0.5 1 calc R . P A 1
C84* C 0.292(2) -0.124(3) 0.8562(12) 0.058(5) Uani 0.5 1 d . U P A 2
H84c H 0.234836 -0.104283 0.829095 0.069 Uiso 0.5 1 calc R . P A 2
H84d H 0.299098 -0.211036 0.855792 0.069 Uiso 0.5 1 calc R . P A 2
C85 C 0.338(2) 0.049(3) 0.8454(13) 0.054(5) Uani 0.5 1 d . U P A 1
H85a H 0.318247 0.013617 0.806271 0.065 Uiso 0.5 1 calc R . P A 1
H85b H 0.302115 0.119581 0.845817 0.065 Uiso 0.5 1 calc R . P A 1
C85* C 0.367(2) -0.065(3) 0.8333(12) 0.056(5) Uani 0.5 1 d . U P A 2
H85c H 0.424752 -0.078698 0.862063 0.067 Uiso 0.5 1 calc R . P A 2
H85d H 0.369014 -0.104872 0.797016 0.067 Uiso 0.5 1 calc R . P A 2
C86 C 0.4368(16) 0.088(3) 0.8567(10) 0.045(4) Uani 0.5 1 d . U P A 1
H86a H 0.474977 0.018253 0.868498 0.054 Uiso 0.5 1 calc R . P A 1
H86b H 0.445469 0.117977 0.820071 0.054 Uiso 0.5 1 calc R . P A 1
C86* C 0.3543(19) 0.069(2) 0.8221(10) 0.046(4) Uani 0.5 1 d . U P A 2
H86c H 0.380047 0.091389 0.790775 0.055 Uiso 0.5 1 calc R . P A 2
H86d H 0.290681 0.085740 0.808914 0.055 Uiso 0.5 1 calc R . P A 2
C87 C 0.4646(16) 0.180(2) 0.9011(11) 0.036(3) Uani 0.5 1 d . U P A 1
C87* C 0.3962(17) 0.144(2) 0.8759(10) 0.039(3) Uani 0.5 1 d . U P A 2
C88 C 0.8581(11) 0.1859(16) 0.5941(6) 0.071(9) Uani 0.5 1 d . U P . .
C89 C 0.9224(9) 0.2331(16) 0.6422(8) 0.041(5) Uani 0.5 1 d G U P . .
H89 H 0.978759 0.252969 0.638766 0.049 Uiso 0.5 1 calc R . P . .
C90 C 0.9024(10) 0.2505(17) 0.6953(7) 0.072(9) Uani 0.5 1 d G U P . .
H90 H 0.945366 0.282082 0.727497 0.086 Uiso 0.5 1 calc R . P . .
C91 C 0.8181(12) 0.2208(18) 0.7004(6) 0.050(6) Uani 0.5 1 d G U P . .
H91 H 0.804679 0.232472 0.735946 0.060 Uiso 0.5 1 calc R . P . .
C92 C 0.7538(9) 0.1736(16) 0.6523(8) 0.062(8) Uani 0.5 1 d G U P . .
H92 H 0.697383 0.153748 0.655665 0.075 Uiso 0.5 1 calc R . P . .
C93 C 0.7738(10) 0.1562(15) 0.5991(7) 0.039(5) Uani 0.5 1 d G U P . .
H93 H 0.730773 0.124634 0.566934 0.047 Uiso 0.5 1 calc R . P . .
C94 C 0.880(2) 0.168(3) 0.5390(14) 0.067(8) Uani 0.5 1 d . U P . .
H94a H 0.828941 0.134858 0.510259 0.100 Uiso 0.5 1 calc R . P . .
H94b H 0.895903 0.243487 0.525093 0.100 Uiso 0.5 1 calc R . P . .
H94c H 0.929289 0.112796 0.545019 0.100 Uiso 0.5 1 calc R . P . .


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 O1 2.464(8) . ?
La1 O2 2.367(6) . ?
La1 O3 2.542(7) . ?
La1 O4 2.309(8) . ?
La1 O5 2.528(8) . ?
La1 O6 2.319(8) . ?
Cu1 O1 1.850(8) . ?
Cu1 N1 1.879(11) . ?
Cu2 O3 1.868(8) . ?
Cu2 N3 1.899(11) . ?
Cu3 O5 1.828(11) . ?
Cu3 N5 1.88(2) . ?
Cu3* O5 1.885(11) . ?
Cu3* N5* 1.87(2) . ?
O1 C1 1.366(13) . ?
O2 C20 1.317(12) . ?
O3 C21 1.341(13) . ?
O4 C40 1.322(12) . ?
O5 C41 1.372(12) . ?
O6 C60 1.308(15) . ?
N1 C61 1.495(17) . ?
N1 C69 1.333(17) . ?
N2 C63 1.478(19) . ?
N2 C64 1.452(18) . ?
N2 C69 1.359(16) . ?
N3 C70 1.476(17) . ?
N3 C78 1.234(19) . ?
N4 C72 1.47(2) . ?
N4 C73 1.51(2) . ?
N4 C78 1.37(2) . ?
N5 C79 1.50(3) . ?
N5 C87 1.25(3) . ?
N5* C79* 1.51(3) . ?
N5* C87* 1.27(3) . ?
N6 C81 1.41(4) . ?
N6 C82 1.49(3) . ?
N6 C87 1.38(3) . ?
N6* C81* 1.53(3) . ?
N6* C82* 1.48(3) . ?
N6* C87* 1.37(3) . ?
C1 C2 1.405(15) . ?
C1 C10 1.424(13) . ?
C2 C3 1.343(16) . ?
C3 C4 1.461(14) . ?
C4 C5 1.416(16) . ?
C4 C9 1.419(15) . ?
C5 C6 1.368(17) . ?
C6 C7 1.414(17) . ?
C7 C8 1.358(16) . ?
C8 C9 1.421(14) . ?
C9 C10 1.420(14) . ?
C10 C11 1.495(14) . ?
C11 C12 1.433(15) . ?
C11 C20 1.393(17) . ?
C12 C13 1.399(16) . ?
C12 C17 1.413(16) . ?
C13 C14 1.399(16) . ?
C14 C15 1.38(2) . ?
C15 C16 1.35(2) . ?
C16 C17 1.476(15) . ?
C17 C18 1.390(18) . ?
C18 C19 1.357(17) . ?
C19 C20 1.443(16) . ?
C21 C22 1.437(16) . ?
C21 C30 1.376(16) . ?
C22 C23 1.373(18) . ?
C23 C24 1.382(18) . ?
C24 C25 1.393(18) . ?
C24 C29 1.436(17) . ?
C25 C26 1.35(2) . ?
C26 C27 1.41(2) . ?
C27 C28 1.389(19) . ?
C28 C29 1.436(18) . ?
C29 C30 1.434(17) . ?
C30 C31 1.497(16) . ?
C31 C32 1.448(14) . ?
C31 C40 1.403(14) . ?
C32 C33 1.434(13) . ?
C32 C37 1.396(16) . ?
C33 C34 1.350(15) . ?
C34 C35 1.401(18) . ?
C35 C36 1.371(15) . ?
C36 C37 1.436(15) . ?
C37 C38 1.446(14) . ?
C38 C39 1.350(15) . ?
C39 C40 1.439(17) . ?
C41 C42 1.432(13) . ?
C41 C50 1.362(15) . ?
C42 C43 1.351(16) . ?
C43 C44 1.415(19) . ?
C44 C45 1.432(19) . ?
C44 C49 1.426(18) . ?
C45 C46 1.29(3) . ?
C46 C47 1.44(3) . ?
C47 C48 1.40(2) . ?
C48 C49 1.436(19) . ?
C49 C50 1.439(17) . ?
C50 C51 1.505(14) . ?
C51 C52 1.441(16) . ?
C51 C60 1.396(16) . ?
C52 C53 1.401(18) . ?
C52 C57 1.435(17) . ?
C53 C54 1.34(2) . ?
C54 C55 1.42(2) . ?
C55 C56 1.31(2) . ?
C56 C57 1.40(2) . ?
C57 C58 1.41(2) . ?
C58 C59 1.33(2) . ?
C59 C60 1.436(15) . ?
C61 C62 1.476(19) . ?
C62 C63 1.49(2) . ?
C64 C65 1.51(2) . ?
C65 C66 1.47(2) . ?
C66 C67 1.54(2) . ?
C67 C68 1.53(2) . ?
C68 C69 1.467(19) . ?
C70 C71 1.55(2) . ?
C71 C72 1.44(2) . ?
C73 C74 1.45(3) . ?
C74 C75 1.50(3) . ?
C75 C76 1.58(3) . ?
C76 C77 1.39(3) . ?
C77 C78 1.57(2) . ?
C79 C80 1.51(3) . ?
C79* C80* 1.45(3) . ?
C80 C81 1.51(4) . ?
C80* C81* 1.48(4) . ?
C82 C83 1.46(4) . ?
C82* C83* 1.55(4) . ?
C83 C84 1.49(4) . ?
C83* C84* 1.48(4) . ?
C84 C85 1.55(4) . ?
C84* C85* 1.56(4) . ?
C85 C86 1.54(4) . ?
C85* C86* 1.51(4) . ?
C86 C87 1.44(4) . ?
C86* C87* 1.51(3) . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C88 C94 1.45(3) . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?

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 La1 O3 92.6(2) . . ?
O1 La1 O5 82.7(2) . . ?
O2 La1 O1 76.7(2) . . ?
O2 La1 O3 165.7(2) . . ?
O2 La1 O5 103.5(3) . . ?
O4 La1 O1 106.6(3) . . ?
O4 La1 O2 98.2(3) . . ?
O4 La1 O3 75.5(2) . . ?
O4 La1 O5 157.9(2) . . ?
O4 La1 O6 100.4(3) . . ?
O5 La1 O3 84.2(2) . . ?
O6 La1 O1 152.3(3) . . ?
O6 La1 O2 94.0(3) . . ?
O6 La1 O3 99.8(3) . . ?
O6 La1 O5 74.2(3) . . ?
O1 Cu1 La1 37.9(2) . . ?
O1 Cu1 N1 172.2(4) . . ?
N1 Cu1 La1 148.4(4) . . ?
O3 Cu2 N3 176.6(5) . . ?
O5 Cu3 La1 48.1(3) . . ?
O5 Cu3 N5 175.9(9) . . ?
N5 Cu3 La1 129.3(7) . . ?
N5* Cu3* O5 173.7(9) . . ?
Cu1 O1 La1 114.6(4) . . ?
C1 O1 La1 115.8(6) . . ?
C1 O1 Cu1 116.6(6) . . ?
C20 O2 La1 130.6(6) . . ?
Cu2 O3 La1 113.7(3) . . ?
C21 O3 La1 102.6(6) . . ?
C21 O3 Cu2 120.8(7) . . ?
C40 O4 La1 136.5(7) . . ?
Cu3 O5 La1 99.3(3) . . ?
Cu3* O5 La1 112.9(4) . . ?
C41 O5 La1 114.3(6) . . ?
C41 O5 Cu3 123.3(7) . . ?
C41 O5 Cu3* 117.3(7) . . ?
C60 O6 La1 131.1(7) . . ?
C61 N1 Cu1 115.9(9) . . ?
C69 N1 Cu1 121.8(9) . . ?
C69 N1 C61 119.0(11) . . ?
C64 N2 C63 115.1(12) . . ?
C69 N2 C63 122.8(12) . . ?
C69 N2 C64 121.6(12) . . ?
C70 N3 Cu2 118.4(10) . . ?
C78 N3 Cu2 125.4(10) . . ?
C78 N3 C70 115.9(12) . . ?
C72 N4 C73 120.0(13) . . ?
C78 N4 C72 118.6(14) . . ?
C78 N4 C73 121.4(15) . . ?
C79 N5 Cu3 116.2(15) . . ?
C87 N5 Cu3 124(2) . . ?
C87 N5 C79 120(2) . . ?
C79* N5* Cu3* 116.0(17) . . ?
C87* N5* Cu3* 123.8(18) . . ?
C87* N5* C79* 117(2) . . ?
C81 N6 C82 115(2) . . ?
C87 N6 C81 124(2) . . ?
C87 N6 C82 121(2) . . ?
C82* N6* C81* 116.8(18) . . ?
C87* N6* C81* 118(2) . . ?
C87* N6* C82* 123(2) . . ?
O1 C1 C2 118.8(8) . . ?
O1 C1 C10 121.4(9) . . ?
C2 C1 C10 119.8(9) . . ?
C3 C2 C1 123.4(9) . . ?
C2 C3 C4 119.2(10) . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 C9 121.5(9) . . ?
C9 C4 C3 118.1(9) . . ?
C6 C5 C4 119.7(11) . . ?
C5 C6 C7 119.7(11) . . ?
C8 C7 C6 120.9(10) . . ?
C7 C8 C9 121.8(10) . . ?
C4 C9 C8 116.3(9) . . ?
C4 C9 C10 121.6(9) . . ?
C10 C9 C8 122.0(9) . . ?
C1 C10 C11 119.9(9) . . ?
C9 C10 C1 117.8(9) . . ?
C9 C10 C11 122.2(8) . . ?
C12 C11 C10 118.2(9) . . ?
C20 C11 C10 120.8(9) . . ?
C20 C11 C12 121.0(10) . . ?
C13 C12 C11 122.3(10) . . ?
C13 C12 C17 118.4(10) . . ?
C17 C12 C11 119.3(10) . . ?
C14 C13 C12 122.3(11) . . ?
C15 C14 C13 119.5(13) . . ?
C16 C15 C14 121.2(12) . . ?
C15 C16 C17 121.0(12) . . ?
C12 C17 C16 117.6(11) . . ?
C18 C17 C12 119.2(10) . . ?
C18 C17 C16 123.1(11) . . ?
C19 C18 C17 121.3(10) . . ?
C18 C19 C20 122.1(11) . . ?
O2 C20 C11 123.7(11) . . ?
O2 C20 C19 119.5(11) . . ?
C11 C20 C19 116.8(9) . . ?
O3 C21 La1 52.6(4) . . ?
O3 C21 C22 116.2(10) . . ?
O3 C21 C30 124.7(10) . . ?
C22 C21 La1 106.8(7) . . ?
C30 C21 La1 108.6(7) . . ?
C30 C21 C22 119.1(11) . . ?
C23 C22 C21 120.1(11) . . ?
C22 C23 C24 122.6(11) . . ?
C23 C24 C25 123.9(12) . . ?
C23 C24 C29 118.2(11) . . ?
C25 C24 C29 117.9(12) . . ?
C26 C25 C24 124.3(14) . . ?
C25 C26 C27 118.8(13) . . ?
C28 C27 C26 120.2(14) . . ?
C27 C28 C29 120.7(13) . . ?
C28 C29 C24 118.0(11) . . ?
C30 C29 C24 119.5(11) . . ?
C30 C29 C28 122.4(12) . . ?
C21 C30 C29 120.4(11) . . ?
C21 C30 C31 118.7(10) . . ?
C29 C30 C31 120.9(11) . . ?
C32 C31 C30 121.9(9) . . ?
C40 C31 C30 118.8(9) . . ?
C40 C31 C32 119.3(10) . . ?
C33 C32 C31 121.5(10) . . ?
C37 C32 C31 120.5(9) . . ?
C37 C32 C33 117.9(9) . . ?
C34 C33 C32 120.5(10) . . ?
C33 C34 C35 122.2(10) . . ?
C36 C35 C34 119.1(11) . . ?
C35 C36 C37 120.1(12) . . ?
C32 C37 C36 120.1(10) . . ?
C32 C37 C38 118.8(9) . . ?
C36 C37 C38 121.0(10) . . ?
C39 C38 C37 120.6(10) . . ?
C38 C39 C40 121.7(9) . . ?
O4 C40 C31 123.5(10) . . ?
O4 C40 C39 117.6(9) . . ?
C31 C40 C39 118.9(9) . . ?
O5 C41 C42 114.8(9) . . ?
C50 C41 O5 124.6(9) . . ?
C50 C41 C42 120.5(9) . . ?
C43 C42 C41 122.1(10) . . ?
C42 C43 C44 118.7(10) . . ?
C43 C44 C45 123.3(13) . . ?
C43 C44 C49 120.4(11) . . ?
C49 C44 C45 116.2(15) . . ?
C46 C45 C44 125.5(18) . . ?
C45 C46 C47 119.1(17) . . ?
C48 C47 C46 119.7(15) . . ?
C47 C48 C49 119.4(15) . . ?
C44 C49 C48 119.3(12) . . ?
C44 C49 C50 119.1(12) . . ?
C48 C49 C50 121.5(12) . . ?
C41 C50 C49 119.0(10) . . ?
C41 C50 C51 119.6(9) . . ?
C49 C50 C51 121.5(10) . . ?
C52 C51 C50 121.3(10) . . ?
C60 C51 C50 118.4(10) . . ?
C60 C51 C52 120.4(10) . . ?
C53 C52 C51 124.3(10) . . ?
C53 C52 C57 117.2(12) . . ?
C57 C52 C51 118.5(12) . . ?
C54 C53 C52 121.1(13) . . ?
C53 C54 C55 120.5(16) . . ?
C56 C55 C54 120.5(15) . . ?
C55 C56 C57 120.8(14) . . ?
C56 C57 C52 119.6(15) . . ?
C56 C57 C58 121.2(13) . . ?
C58 C57 C52 119.2(13) . . ?
C59 C58 C57 121.1(12) . . ?
C58 C59 C60 122.7(14) . . ?
O6 C60 C51 124.1(10) . . ?
O6 C60 C59 117.8(11) . . ?
C51 C60 C59 118.1(12) . . ?
C62 C61 N1 111.2(11) . . ?
C61 C62 C63 112.0(12) . . ?
N2 C63 C62 109.2(11) . . ?
N2 C64 C65 113.6(11) . . ?
C66 C65 C64 115.2(14) . . ?
C65 C66 C67 115.5(14) . . ?
C68 C67 C66 114.1(12) . . ?
C69 C68 C67 114.8(11) . . ?
N1 C69 N2 122.2(13) . . ?
N1 C69 C68 118.8(11) . . ?
N2 C69 C68 118.8(13) . . ?
N3 C70 C71 111.6(13) . . ?
C72 C71 C70 105.4(15) . . ?
C71 C72 N4 113.1(12) . . ?
C74 C73 N4 114.8(16) . . ?
C73 C74 C75 110.9(19) . . ?
C74 C75 C76 114.1(15) . . ?
C77 C76 C75 120(2) . . ?
C76 C77 C78 113.9(18) . . ?
N3 C78 N4 126.5(14) . . ?
N3 C78 C77 119.9(14) . . ?
N4 C78 C77 113.0(15) . . ?
N5 C79 C80 111(2) . . ?
C80* C79* N5* 111(2) . . ?
C79 C80 C81 107(2) . . ?
C79* C80* C81* 109(2) . . ?
N6 C81 C80 112(2) . . ?
C80* C81* N6* 108(2) . . ?
C83 C82 N6 116(3) . . ?
N6* C82* C83* 114(2) . . ?
C82 C83 C84 116(3) . . ?
C84* C83* C82* 114(2) . . ?
C83 C84 C85 116(3) . . ?
C83* C84* C85* 115(2) . . ?
C86 C85 C84 115(3) . . ?
C86* C85* C84* 113(3) . . ?
C87 C86 C85 114(2) . . ?
C87* C86* C85* 113(2) . . ?
N5 C87 N6 121(2) . . ?
N5 C87 C86 121(2) . . ?
N6 C87 C86 119(2) . . ?
N5* C87* N6* 126(2) . . ?
N5* C87* C86* 118(2) . . ?
N6* C87* C86* 115(2) . . ?
C89 C88 C93 120.0 . . ?
C89 C88 C94 119.5(18) . . ?
C93 C88 C94 120.5(18) . . ?
C88 C89 C90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C92 C91 C90 120.0 . . ?
C91 C92 C93 120.0 . . ?
C92 C93 C88 120.0 . . ?
####################################################################### 
# 
# 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_40136
_database_code_depnum_ccdc_archive 'CCDC 1850920'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

# Crystallographer: Brian C. Manor

# Compound 2-Pr

_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;

_chemical_formula_moiety         'C87 H84 Cu3 N6 O6 Pr'
_chemical_formula_sum            'C87 H84 Cu3 N6 O6 Pr'
_chemical_formula_weight         1641.13
_chemical_absolute_configuration ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'


_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   15.4470(5)
_cell_length_b                   11.1229(4)
_cell_length_c                   23.5679(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.3430(10)
_cell_angle_gamma                90
_cell_volume                     3885.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.57
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            111770
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.374
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                17194
_reflns_number_total             17643
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 7757 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         17643
_refine_ls_number_restraints     1021
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+6.0495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0714
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.53496(2) 0.58841(2) 0.75725(2) 0.01952(6) Uani 1 1 d . . . . .
Cu1 Cu 0.77327(4) 0.55643(5) 0.77306(3) 0.02618(15) Uani 1 1 d . . . . .
Cu2 Cu 0.41178(4) 0.71636(6) 0.61537(3) 0.02438(13) Uani 1 1 d . . . . .
Cu3 Cu 0.4676(2) 0.3410(3) 0.81072(14) 0.0172(5) Uani 0.489(5) 1 d . U P A 1
Cu3' Cu 0.4599(3) 0.3021(3) 0.80301(15) 0.0229(5) Uani 0.511(5) 1 d . U P A 2
O1 O 0.6688(2) 0.4681(3) 0.76600(14) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.5969(2) 0.5766(4) 0.85942(13) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.6762(3) 0.3681(4) 0.7997(2) 0.0185(9) Uani 1 1 d . . . . .
C2 C 0.6477(3) 0.2568(4) 0.7707(2) 0.0224(10) Uani 1 1 d . . . . .
H2 H 0.6248 0.2554 0.7297 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6531(3) 0.1527(4) 0.8015(2) 0.0259(11) Uani 1 1 d . . . . .
H3 H 0.6354 0.0808 0.7814 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6857(3) 0.1528(4) 0.8642(2) 0.0224(10) Uani 1 1 d . . . . .
C5 C 0.6887(4) 0.0448(5) 0.8970(2) 0.0286(11) Uani 1 1 d . . . . .
H5 H 0.6712 -0.0274 0.8772 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7174(4) 0.0467(5) 0.9575(2) 0.0306(12) Uani 1 1 d . . . . .
H6 H 0.7181 -0.0238 0.9788 0.041 Uiso 1 1 calc R . . . .
C7 C 0.7459(4) 0.1559(5) 0.9873(2) 0.0282(11) Uani 1 1 d . . . . .
H7 H 0.7653 0.1571 1.0284 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7451(3) 0.2604(5) 0.9564(2) 0.0234(10) Uani 1 1 d . . . . .
H8 H 0.7651 0.3313 0.9768 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7143(3) 0.2623(4) 0.8939(2) 0.0185(9) Uani 1 1 d . . . . .
C10 C 0.7106(3) 0.3722(4) 0.86116(19) 0.0171(9) Uani 1 1 d . . . . .
C11 C 0.7424(3) 0.4880(4) 0.89144(19) 0.0197(9) Uani 1 1 d . . . . .
C12 C 0.8371(3) 0.5023(4) 0.9218(2) 0.0218(10) Uani 1 1 d . . . . .
C13 C 0.9028(3) 0.4154(5) 0.9181(2) 0.0251(10) Uani 1 1 d . . . . .
H13 H 0.8843 0.3457 0.8962 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9926(4) 0.4317(6) 0.9458(2) 0.0364(13) Uani 1 1 d . . . . .
H14 H 1.0341 0.3737 0.9421 0.048 Uiso 1 1 calc R . . . .
C15 C 1.0224(4) 0.5339(6) 0.9795(2) 0.0413(15) Uani 1 1 d . . . . .
H15 H 1.0833 0.5432 0.9992 0.055 Uiso 1 1 calc R . . . .
C16 C 0.9624(4) 0.6205(5) 0.9837(2) 0.0359(14) Uani 1 1 d . . . . .
H16 H 0.9831 0.6887 1.0062 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8676(3) 0.6095(4) 0.9542(2) 0.0258(11) Uani 1 1 d . . . . .
C18 C 0.8044(4) 0.6985(5) 0.9549(2) 0.0318(12) Uani 1 1 d . . . . .
H18 H 0.8229 0.7673 0.9775 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7166(4) 0.6873(5) 0.9235(2) 0.0297(11) Uani 1 1 d . . . . .
H19 H 0.6771 0.7504 0.9236 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6828(3) 0.5810(5) 0.88997(17) 0.0211(8) Uani 1 1 d . . . . .
O3 O 0.5023(2) 0.6054(3) 0.64776(13) 0.0204(7) Uani 1 1 d . . . . .
O4 O 0.5788(2) 0.7794(3) 0.74536(14) 0.0250(7) Uani 1 1 d . . . . .
C21 C 0.5859(3) 0.6144(4) 0.63978(19) 0.0184(10) Uani 1 1 d . . . . .
C22 C 0.6274(4) 0.5031(5) 0.6307(2) 0.0255(11) Uani 1 1 d . . . . .
H22 H 0.5956 0.4313 0.6277 0.034 Uiso 1 1 calc R . . . .
C23 C 0.7139(4) 0.5030(5) 0.6263(2) 0.0308(12) Uani 1 1 d . . . . .
H23 H 0.7408 0.4304 0.6214 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7631(3) 0.6110(5) 0.6292(2) 0.0283(12) Uani 1 1 d . . . . .
C25 C 0.8522(4) 0.6122(5) 0.6248(2) 0.0359(14) Uani 1 1 d . . . . .
H25 H 0.8795 0.5398 0.6200 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8992(4) 0.7156(7) 0.6273(3) 0.0445(15) Uani 1 1 d . . . . .
H26 H 0.9575 0.7140 0.6235 0.059 Uiso 1 1 calc R . . . .
C27 C 0.8594(4) 0.8265(6) 0.6357(2) 0.0377(13) Uani 1 1 d . . . . .
H27 H 0.8919 0.8975 0.6378 0.050 Uiso 1 1 calc R . . . .
C28 C 0.7728(3) 0.8296(5) 0.6409(2) 0.0275(11) Uani 1 1 d . . . . .
H28 H 0.7474 0.9026 0.6470 0.037 Uiso 1 1 calc R . . . .
C29 C 0.7218(3) 0.7213(5) 0.6370(2) 0.0233(10) Uani 1 1 d . . . . .
C30 C 0.6302(3) 0.7209(5) 0.64218(19) 0.0206(10) Uani 1 1 d . . . . .
C31 C 0.5841(3) 0.8366(4) 0.64886(18) 0.0185(9) Uani 1 1 d . . . . .
C32 C 0.5630(3) 0.9244(4) 0.6021(2) 0.0224(10) Uani 1 1 d . . . . .
C33 C 0.5820(3) 0.9067(5) 0.5469(2) 0.0241(10) Uani 1 1 d . . . . .
H33 H 0.6085 0.8349 0.5402 0.032 Uiso 1 1 calc R . . . .
C34 C 0.5626(4) 0.9919(5) 0.5037(2) 0.0286(11) Uani 1 1 d . . . . .
H34 H 0.5756 0.9770 0.4681 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5227(4) 1.1034(6) 0.5120(2) 0.0389(14) Uani 1 1 d . . . . .
H35 H 0.5116 1.1626 0.4830 0.052 Uiso 1 1 calc R . . . .
C36 C 0.5011(5) 1.1212(5) 0.5638(2) 0.0416(16) Uani 1 1 d . . . . .
H36 H 0.4739 1.1931 0.5694 0.055 Uiso 1 1 calc R . . . .
C37 C 0.5191(4) 1.0330(5) 0.6092(2) 0.0296(12) Uani 1 1 d . . . . .
C38 C 0.4929(4) 1.0496(5) 0.6625(2) 0.0308(12) Uani 1 1 d . . . . .
H38 H 0.4629 1.1195 0.6676 0.041 Uiso 1 1 calc R . . . .
C39 C 0.5114(3) 0.9646(4) 0.70547(19) 0.0238(10) Uani 1 1 d . . . . .
H39 H 0.4921 0.9767 0.7390 0.032 Uiso 1 1 calc R . . . .
C40 C 0.5598(3) 0.8565(4) 0.70079(19) 0.0196(9) Uani 1 1 d . . . . .
O5 O 0.4576(2) 0.3925(3) 0.73484(13) 0.0175(6) Uani 1 1 d . . . . .
O6 O 0.3927(2) 0.6234(3) 0.76281(16) 0.0269(8) Uani 1 1 d . . . . .
C41 C 0.3804(3) 0.3910(4) 0.69047(18) 0.0154(8) Uani 1 1 d . . . . .
C42 C 0.3870(3) 0.3541(4) 0.63423(19) 0.0180(9) Uani 1 1 d . . . . .
H42 H 0.4432 0.3340 0.6298 0.024 Uiso 1 1 calc R . . . .
C43 C 0.3132(4) 0.3477(5) 0.5868(2) 0.0269(12) Uani 1 1 d . . . . .
H43 H 0.3191 0.3208 0.5507 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2281(4) 0.3812(5) 0.5916(2) 0.0307(12) Uani 1 1 d . . . . .
C45 C 0.1502(4) 0.3743(7) 0.5423(3) 0.0520(18) Uani 1 1 d . . . . .
H45 H 0.1551 0.3441 0.5065 0.069 Uiso 1 1 calc R . . . .
C46 C 0.0688(5) 0.4115(9) 0.5468(3) 0.069(3) Uani 1 1 d . . . . .
H46 H 0.0179 0.4043 0.5145 0.092 Uiso 1 1 calc R . . . .
C47 C 0.0614(4) 0.4605(8) 0.5998(3) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.0058 0.4887 0.6019 0.082 Uiso 1 1 calc R . . . .
C48 C 0.1349(4) 0.4677(6) 0.6488(3) 0.0400(14) Uani 1 1 d . . . . .
H48 H 0.1281 0.5007 0.6835 0.053 Uiso 1 1 calc R . . . .
C49 C 0.2208(4) 0.4258(5) 0.6472(2) 0.0255(11) Uani 1 1 d . . . . .
C50 C 0.2975(3) 0.4252(4) 0.6976(2) 0.0193(9) Uani 1 1 d . . . . .
C51 C 0.2910(3) 0.4597(5) 0.7576(2) 0.0218(9) Uani 1 1 d . . . . .
C52 C 0.2375(3) 0.3899(5) 0.7867(2) 0.0245(10) Uani 1 1 d . . . . .
C53 C 0.1841(4) 0.2916(5) 0.7603(3) 0.0323(12) Uani 1 1 d . . . . .
H53 H 0.1850 0.2661 0.7229 0.043 Uiso 1 1 calc R . . . .
C54 C 0.1302(5) 0.2325(6) 0.7892(3) 0.0473(16) Uani 1 1 d . . . . .
H54 H 0.0949 0.1681 0.7709 0.063 Uiso 1 1 calc R . . . .
C55 C 0.1282(5) 0.2686(6) 0.8461(3) 0.0508(18) Uani 1 1 d . . . . .
H55 H 0.0899 0.2307 0.8646 0.068 Uiso 1 1 calc R . . . .
C56 C 0.1821(4) 0.3582(6) 0.8732(3) 0.0424(15) Uani 1 1 d . . . . .
H56 H 0.1828 0.3787 0.9116 0.056 Uiso 1 1 calc R . . . .
C57 C 0.2374(3) 0.4220(6) 0.8458(2) 0.0321(13) Uani 1 1 d . . . . .
C59 C 0.3419(3) 0.5818(8) 0.8460(2) 0.0439(15) Uani 1 1 d . . . . .
H59 H 0.3768 0.6450 0.8661 0.058 Uiso 1 1 calc R . . . .
C58 C 0.2923(4) 0.5165(7) 0.8736(3) 0.0447(16) Uani 1 1 d . . . . .
H58 H 0.2948 0.5352 0.9125 0.059 Uiso 1 1 calc R . . . .
C60 C 0.3424(3) 0.5568(4) 0.7867(2) 0.0262(11) Uani 1 1 d . . . . .
N1 N 0.8871(3) 0.6275(4) 0.78712(19) 0.0277(9) Uani 1 1 d . . . . .
N2 N 0.9959(3) 0.7575(5) 0.8460(2) 0.0365(11) Uani 1 1 d . . . . .
C61 C 0.9601(4) 0.5454(5) 0.7815(2) 0.0332(12) Uani 1 1 d . . . . .
H61a H 0.9402 0.5012 0.7446 0.044 Uiso 1 1 calc R . . . .
H61b H 0.9733 0.4877 0.8137 0.044 Uiso 1 1 calc R . . . .
C62 C 1.0444(4) 0.6148(6) 0.7829(2) 0.0410(16) Uani 1 1 d . . . . .
H62a H 1.0920 0.5598 0.7806 0.055 Uiso 1 1 calc R . . . .
H62b H 1.0328 0.6687 0.7492 0.055 Uiso 1 1 calc R . . . .
C63 C 1.0734(4) 0.6857(6) 0.8391(3) 0.0424(15) Uani 1 1 d . . . . .
H63a H 1.0943 0.6316 0.8724 0.056 Uiso 1 1 calc R . . . .
H63b H 1.1227 0.7388 0.8380 0.056 Uiso 1 1 calc R . . . .
C64 C 1.0183(4) 0.8531(5) 0.8902(3) 0.0407(14) Uani 1 1 d . . . . .
H64a H 1.0797 0.8416 0.9146 0.054 Uiso 1 1 calc R . . . .
H64b H 0.9787 0.8469 0.9155 0.054 Uiso 1 1 calc R . . . .
C65 C 1.0098(5) 0.9776(6) 0.8637(3) 0.0508(17) Uani 1 1 d . . . . .
H65a H 1.0365 0.9778 0.8311 0.068 Uiso 1 1 calc R . . . .
H65b H 1.0437 1.0334 0.8933 0.068 Uiso 1 1 calc R . . . .
C66 C 0.9134(5) 1.0210(6) 0.8416(3) 0.0474(16) Uani 1 1 d . . . . .
H66a H 0.9135 1.0997 0.8239 0.063 Uiso 1 1 calc R . . . .
H66b H 0.8896 1.0305 0.8752 0.063 Uiso 1 1 calc R . . . .
C67 C 0.8499(4) 0.9391(5) 0.7965(3) 0.0389(13) Uani 1 1 d . . . . .
H67a H 0.8731 0.9300 0.7625 0.052 Uiso 1 1 calc R . . . .
H67b H 0.7913 0.9777 0.7830 0.052 Uiso 1 1 calc R . . . .
C68 C 0.8375(4) 0.8141(5) 0.8203(3) 0.0359(13) Uani 1 1 d . . . . .
H68a H 0.8352 0.8222 0.8609 0.048 Uiso 1 1 calc R . . . .
H68b H 0.7800 0.7819 0.7973 0.048 Uiso 1 1 calc R . . . .
C69 C 0.9100(3) 0.7263(5) 0.8188(2) 0.0274(11) Uani 1 1 d . . . . .
N3 N 0.316(4) 0.818(3) 0.581(2) 0.026(3) Uani 0.686(7) 1 d . U P B 1
N4 N 0.1811(5) 0.9245(7) 0.5795(3) 0.0331(17) Uani 0.686(7) 1 d . U P B 1
C70 C 0.3228(7) 0.8991(8) 0.5298(4) 0.029(2) Uani 0.686(7) 1 d . U P B 1
H70a H 0.3854 0.9035 0.5296 0.038 Uiso 0.686(7) 1 calc R . P B 1
H70b H 0.2887 0.8632 0.4927 0.038 Uiso 0.686(7) 1 calc R . P B 1
C71 C 0.2877(6) 1.0258(8) 0.5340(4) 0.0336(19) Uani 0.686(7) 1 d . U P B 1
H71a H 0.3251 1.0656 0.5689 0.045 Uiso 0.686(7) 1 calc R . P B 1
H71b H 0.2900 1.0721 0.4996 0.045 Uiso 0.686(7) 1 calc R . P B 1
C72 C 0.1913(11) 1.0185(19) 0.5374(7) 0.040(3) Uani 0.686(7) 1 d . U P B 1
H72a H 0.1737 1.0957 0.5497 0.053 Uiso 0.686(7) 1 calc R . P B 1
H72b H 0.1516 1.0006 0.4984 0.053 Uiso 0.686(7) 1 calc R . P B 1
C73 C 0.1012(6) 0.9383(9) 0.6019(4) 0.043(2) Uani 0.686(7) 1 d . U P B 1
H73a H 0.0745 0.8597 0.6028 0.057 Uiso 0.686(7) 1 calc R . P B 1
H73b H 0.0570 0.9874 0.5741 0.057 Uiso 0.686(7) 1 calc R . P B 1
C74 C 0.1193(9) 0.9940(16) 0.6624(6) 0.046(3) Uani 0.686(7) 1 d . U P B 1
H74a H 0.0638 1.0283 0.6667 0.061 Uiso 0.686(7) 1 calc R . P B 1
H74b H 0.1626 1.0587 0.6659 0.061 Uiso 0.686(7) 1 calc R . P B 1
C75 C 0.1557(8) 0.9034(12) 0.7118(6) 0.044(3) Uani 0.686(7) 1 d . U P B 1
H75a H 0.1100 0.8427 0.7101 0.058 Uiso 0.686(7) 1 calc R . P B 1
H75b H 0.1669 0.9444 0.7495 0.058 Uiso 0.686(7) 1 calc R . P B 1
C76 C 0.2447(7) 0.8399(9) 0.7086(4) 0.042(2) Uani 0.686(7) 1 d . U P B 1
H76a H 0.2912 0.9004 0.7124 0.055 Uiso 0.686(7) 1 calc R . P B 1
H76b H 0.2643 0.7857 0.7420 0.055 Uiso 0.686(7) 1 calc R . P B 1
C77 C 0.2363(6) 0.7696(8) 0.6525(4) 0.035(2) Uani 0.686(7) 1 d . U P B 1
H77a H 0.2813 0.7062 0.6608 0.046 Uiso 0.686(7) 1 calc R . P B 1
H77b H 0.1774 0.7315 0.6408 0.046 Uiso 0.686(7) 1 calc R . P B 1
C78 C 0.2475(6) 0.8425(9) 0.6011(4) 0.0269(19) Uani 0.686(7) 1 d . U P B 1
N3' N 0.319(8) 0.835(7) 0.583(5) 0.026(3) Uani 0.314(7) 1 d . U P B 2
N4' N 0.2216(11) 0.9798(14) 0.5906(6) 0.027(3) Uani 0.314(7) 1 d . U P B 2
C70' C 0.3087(15) 0.845(3) 0.5231(10) 0.038(5) Uani 0.314(7) 1 d . U P B 2
H70a' H 0.3136 0.7667 0.5063 0.050 Uiso 0.314(7) 1 calc R . P B 2
H70b' H 0.3556 0.8965 0.5164 0.050 Uiso 0.314(7) 1 calc R . P B 2
C71' C 0.2152(14) 0.900(2) 0.4938(9) 0.050(5) Uani 0.314(7) 1 d . U P B 2
H71a' H 0.2093 0.9195 0.4528 0.066 Uiso 0.314(7) 1 calc R . P B 2
H71b' H 0.1679 0.8434 0.4951 0.066 Uiso 0.314(7) 1 calc R . P B 2
C72' C 0.208(3) 1.007(4) 0.5266(17) 0.042(6) Uani 0.314(7) 1 d . U P B 2
H72a' H 0.1491 1.0431 0.5103 0.056 Uiso 0.314(7) 1 calc R . P B 2
H72b' H 0.2532 1.0649 0.5227 0.056 Uiso 0.314(7) 1 calc R . P B 2
C73' C 0.1818(13) 1.0538(17) 0.6257(8) 0.040(4) Uani 0.314(7) 1 d . U P B 2
H73a' H 0.1602 1.1274 0.6043 0.053 Uiso 0.314(7) 1 calc R . P B 2
H73b' H 0.2274 1.0753 0.6618 0.053 Uiso 0.314(7) 1 calc R . P B 2
C74' C 0.098(2) 0.988(4) 0.6426(12) 0.043(5) Uani 0.314(7) 1 d . U P B 2
H74a' H 0.0622 1.0493 0.6547 0.057 Uiso 0.314(7) 1 calc R . P B 2
H74b' H 0.0603 0.9496 0.6075 0.057 Uiso 0.314(7) 1 calc R . P B 2
C75' C 0.1261(18) 0.895(3) 0.6917(11) 0.044(5) Uani 0.314(7) 1 d . U P B 2
H75a' H 0.1490 0.9364 0.7290 0.059 Uiso 0.314(7) 1 calc R . P B 2
H75b' H 0.0727 0.8508 0.6935 0.059 Uiso 0.314(7) 1 calc R . P B 2
C76' C 0.1946(13) 0.8068(17) 0.6860(8) 0.030(3) Uani 0.314(7) 1 d . U P B 2
H76a' H 0.1665 0.7543 0.6531 0.040 Uiso 0.314(7) 1 calc R . P B 2
H76b' H 0.2095 0.7575 0.7214 0.040 Uiso 0.314(7) 1 calc R . P B 2
C77' C 0.2825(11) 0.8510(14) 0.6770(6) 0.022(3) Uani 0.314(7) 1 d . U P B 2
H77a' H 0.3022 0.9214 0.7015 0.029 Uiso 0.314(7) 1 calc R . P B 2
H77b' H 0.3280 0.7891 0.6903 0.029 Uiso 0.314(7) 1 calc R . P B 2
C78' C 0.2767(13) 0.8826(17) 0.6139(8) 0.022(3) Uani 0.314(7) 1 d . U P B 2
N5 N 0.4828(6) 0.2940(9) 0.8888(4) 0.0184(17) Uani 0.489(5) 1 d . U P A 1
N6 N 0.4709(7) 0.1566(9) 0.9612(4) 0.026(2) Uani 0.489(5) 1 d . U P A 1
C79 C 0.5095(7) 0.3890(8) 0.9342(4) 0.0188(19) Uani 0.489(5) 1 d . U P A 1
H79a H 0.4915 0.4668 0.9162 0.025 Uiso 0.489(5) 1 calc R . P A 1
H79b H 0.5747 0.3890 0.9504 0.025 Uiso 0.489(5) 1 calc R . P A 1
C80 C 0.4664(7) 0.3691(9) 0.9833(4) 0.023(2) Uani 0.489(5) 1 d . U P A 1
H80a H 0.4014 0.3768 0.9681 0.031 Uiso 0.489(5) 1 calc R . P A 1
H80b H 0.4878 0.4289 1.0140 0.031 Uiso 0.489(5) 1 calc R . P A 1
C81 C 0.4905(8) 0.2447(11) 1.0084(5) 0.029(2) Uani 0.489(5) 1 d . U P A 1
H81a H 0.5541 0.2417 1.0297 0.038 Uiso 0.489(5) 1 calc R . P A 1
H81b H 0.4561 0.2262 1.0360 0.038 Uiso 0.489(5) 1 calc R . P A 1
C82 C 0.4513(9) 0.0356(11) 0.9775(5) 0.038(3) Uani 0.489(5) 1 d . U P A 1
H82a H 0.4688 0.0294 1.0203 0.051 Uiso 0.489(5) 1 calc R . P A 1
H82b H 0.4876 -0.0211 0.9629 0.051 Uiso 0.489(5) 1 calc R . P A 1
C83 C 0.3519(9) 0.0008(12) 0.9535(6) 0.042(3) Uani 0.489(5) 1 d . U P A 1
H83a H 0.3393 -0.0641 0.9775 0.056 Uiso 0.489(5) 1 calc R . P A 1
H83b H 0.3153 0.0690 0.9579 0.056 Uiso 0.489(5) 1 calc R . P A 1
C84 C 0.3237(9) -0.0381(13) 0.8898(5) 0.043(3) Uani 0.489(5) 1 d . U P A 1
H84a H 0.2597 -0.0565 0.8787 0.057 Uiso 0.489(5) 1 calc R . P A 1
H84b H 0.3555 -0.1117 0.8863 0.057 Uiso 0.489(5) 1 calc R . P A 1
C85 C 0.3411(11) 0.0543(14) 0.8457(6) 0.041(3) Uani 0.489(5) 1 d . U P A 1
H85a H 0.3210 0.0210 0.8061 0.054 Uiso 0.489(5) 1 calc R . P A 1
H85b H 0.3057 0.1259 0.8467 0.054 Uiso 0.489(5) 1 calc R . P A 1
C86 C 0.4403(7) 0.0892(13) 0.8591(4) 0.031(2) Uani 0.489(5) 1 d . U P A 1
H86a H 0.4773 0.0189 0.8731 0.042 Uiso 0.489(5) 1 calc R . P A 1
H86b H 0.4524 0.1161 0.8229 0.042 Uiso 0.489(5) 1 calc R . P A 1
C87 C 0.4660(6) 0.1863(9) 0.9044(5) 0.0184(19) Uani 0.489(5) 1 d . U P A 1
N5' N 0.4567(6) 0.2289(10) 0.8738(4) 0.0247(18) Uani 0.511(5) 1 d . U P A 2
N6' N 0.3714(6) 0.1220(8) 0.9264(4) 0.030(2) Uani 0.511(5) 1 d . U P A 2
C79' C 0.4996(7) 0.2979(10) 0.9273(5) 0.028(2) Uani 0.511(5) 1 d . U P A 2
H79a' H 0.4629 0.3677 0.9294 0.037 Uiso 0.511(5) 1 calc R . P A 2
H79b' H 0.5582 0.3260 0.9256 0.037 Uiso 0.511(5) 1 calc R . P A 2
C80' C 0.5109(8) 0.2196(12) 0.9835(6) 0.030(2) Uani 0.511(5) 1 d . U P A 2
H80a' H 0.5490 0.1505 0.9828 0.040 Uiso 0.511(5) 1 calc R . P A 2
H80b' H 0.5380 0.2660 1.0189 0.040 Uiso 0.511(5) 1 calc R . P A 2
C81' C 0.4171(8) 0.1798(10) 0.9823(5) 0.031(2) Uani 0.511(5) 1 d . U P A 2
H81a' H 0.4206 0.1241 1.0145 0.041 Uiso 0.511(5) 1 calc R . P A 2
H81b' H 0.3824 0.2491 0.9881 0.041 Uiso 0.511(5) 1 calc R . P A 2
C82' C 0.2864(7) 0.0608(10) 0.9237(5) 0.036(3) Uani 0.511(5) 1 d . U P A 2
H82a' H 0.2397 0.0929 0.8905 0.047 Uiso 0.511(5) 1 calc R . P A 2
H82b' H 0.2697 0.0790 0.9594 0.047 Uiso 0.511(5) 1 calc R . P A 2
C83' C 0.2893(9) -0.0759(11) 0.9169(5) 0.040(3) Uani 0.511(5) 1 d . U P A 2
H83a' H 0.3421 -0.1067 0.9461 0.053 Uiso 0.511(5) 1 calc R . P A 2
H83b' H 0.2366 -0.1103 0.9254 0.053 Uiso 0.511(5) 1 calc R . P A 2
C84' C 0.2918(9) -0.1167(11) 0.8572(5) 0.046(3) Uani 0.511(5) 1 d . U P A 2
H84a' H 0.2345 -0.0970 0.8290 0.061 Uiso 0.511(5) 1 calc R . P A 2
H84b' H 0.2977 -0.2036 0.8578 0.061 Uiso 0.511(5) 1 calc R . P A 2
C85' C 0.3687(10) -0.0621(12) 0.8349(6) 0.047(3) Uani 0.511(5) 1 d . U P A 2
H85a' H 0.4260 -0.0750 0.8644 0.062 Uiso 0.511(5) 1 calc R . P A 2
H85b' H 0.3709 -0.1030 0.7990 0.062 Uiso 0.511(5) 1 calc R . P A 2
C86' C 0.3551(10) 0.0713(12) 0.8227(5) 0.034(3) Uani 0.511(5) 1 d . U P A 2
H86a' H 0.2910 0.0878 0.8086 0.045 Uiso 0.511(5) 1 calc R . P A 2
H86b' H 0.3819 0.0932 0.7915 0.045 Uiso 0.511(5) 1 calc R . P A 2
C87' C 0.3965(7) 0.1495(9) 0.8771(4) 0.026(2) Uani 0.511(5) 1 d . U P A 2


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 Cu3 3.314(3) . ?
Pr1 O1 2.423(3) . ?
Pr1 O2 2.331(3) . ?
Pr1 O3 2.493(3) . ?
Pr1 O4 2.271(3) . ?
Pr1 O5 2.470(3) . ?
Pr1 O6 2.272(3) . ?
Cu1 O1 1.856(3) . ?
Cu1 N1 1.870(4) . ?
Cu2 O3 1.860(3) . ?
Cu2 N3 1.86(5) . ?
Cu2 N3' 1.94(11) . ?
Cu3 O5 1.842(4) . ?
Cu3 N5 1.863(9) . ?
Cu3' O5 1.887(5) . ?
Cu3' N5' 1.870(10) . ?
O1 C1 1.352(5) . ?
O2 C20 1.320(5) . ?
C1 C2 1.423(7) . ?
C1 C10 1.397(6) . ?
C2 C3 1.357(7) . ?
C3 C4 1.422(7) . ?
C4 C5 1.421(7) . ?
C4 C9 1.411(7) . ?
C5 C6 1.369(8) . ?
C6 C7 1.411(8) . ?
C7 C8 1.370(7) . ?
C8 C9 1.415(6) . ?
C9 C10 1.437(6) . ?
C10 C11 1.488(6) . ?
C11 C12 1.445(6) . ?
C11 C20 1.379(7) . ?
C12 C13 1.422(7) . ?
C12 C17 1.423(7) . ?
C13 C14 1.369(7) . ?
C14 C15 1.390(9) . ?
C15 C16 1.359(9) . ?
C16 C17 1.438(7) . ?
C17 C18 1.394(8) . ?
C18 C19 1.356(8) . ?
C19 C20 1.436(7) . ?
O3 C21 1.360(5) . ?
O4 C40 1.323(5) . ?
C21 C22 1.438(7) . ?
C21 C30 1.360(7) . ?
C22 C23 1.368(8) . ?
C23 C24 1.413(8) . ?
C24 C25 1.409(7) . ?
C24 C29 1.419(7) . ?
C25 C26 1.353(9) . ?
C26 C27 1.416(10) . ?
C27 C28 1.377(8) . ?
C28 C29 1.428(7) . ?
C29 C30 1.454(7) . ?
C30 C31 1.500(7) . ?
C31 C32 1.439(6) . ?
C31 C40 1.395(6) . ?
C32 C33 1.427(6) . ?
C32 C37 1.418(7) . ?
C33 C34 1.361(7) . ?
C34 C35 1.423(8) . ?
C35 C36 1.366(7) . ?
C36 C37 1.421(7) . ?
C37 C38 1.435(7) . ?
C38 C39 1.356(7) . ?
C39 C40 1.437(7) . ?
O5 C41 1.348(5) . ?
O6 C60 1.309(6) . ?
C41 C42 1.419(6) . ?
C41 C50 1.390(6) . ?
C42 C43 1.356(7) . ?
C43 C44 1.401(8) . ?
C44 C45 1.421(8) . ?
C44 C49 1.433(8) . ?
C45 C46 1.355(10) . ?
C46 C47 1.397(11) . ?
C47 C48 1.376(9) . ?
C48 C49 1.417(7) . ?
C49 C50 1.422(7) . ?
C50 C51 1.497(6) . ?
C51 C52 1.439(7) . ?
C51 C60 1.400(7) . ?
C52 C53 1.406(8) . ?
C52 C57 1.438(7) . ?
C53 C54 1.381(8) . ?
C54 C55 1.409(10) . ?
C55 C56 1.340(10) . ?
C56 C57 1.400(8) . ?
C57 C58 1.394(9) . ?
C59 C58 1.349(10) . ?
C59 C60 1.427(7) . ?
N1 C61 1.486(7) . ?
N1 C69 1.320(7) . ?
N2 C63 1.486(8) . ?
N2 C64 1.460(8) . ?
N2 C69 1.346(7) . ?
C61 C62 1.506(8) . ?
C62 C63 1.497(9) . ?
C64 C65 1.509(9) . ?
C65 C66 1.512(10) . ?
C66 C67 1.528(9) . ?
C67 C68 1.532(8) . ?
C68 C69 1.494(8) . ?
N3 C70 1.54(5) . ?
N3 C78 1.29(6) . ?
N4 C72 1.48(2) . ?
N4 C73 1.481(12) . ?
N4 C78 1.360(11) . ?
C70 C71 1.523(13) . ?
C71 C72 1.515(17) . ?
C73 C74 1.506(16) . ?
C74 C75 1.522(19) . ?
C75 C76 1.566(15) . ?
C76 C77 1.511(14) . ?
C77 C78 1.506(12) . ?
N3' C70' 1.39(13) . ?
N3' C78' 1.22(13) . ?
N4' C72' 1.49(4) . ?
N4' C73' 1.42(2) . ?
N4' C78' 1.39(2) . ?
C70' C71' 1.54(3) . ?
C71' C72' 1.44(5) . ?
C73' C74' 1.63(4) . ?
C74' C75' 1.53(4) . ?
C75' C76' 1.47(4) . ?
C76' C77' 1.51(2) . ?
C77' C78' 1.51(2) . ?
N5 C79 1.478(12) . ?
N5 C87 1.300(14) . ?
N6 C81 1.449(16) . ?
N6 C82 1.455(14) . ?
N6 C87 1.359(14) . ?
C79 C80 1.505(14) . ?
C80 C81 1.510(15) . ?
C82 C83 1.529(18) . ?
C83 C84 1.504(17) . ?
C84 C85 1.54(2) . ?
C85 C86 1.525(18) . ?
C86 C87 1.493(15) . ?
N5' C79' 1.466(14) . ?
N5' C87' 1.300(15) . ?
N6' C81' 1.457(14) . ?
N6' C82' 1.465(13) . ?
N6' C87' 1.360(13) . ?
C79' C80' 1.554(16) . ?
C80' C81' 1.507(16) . ?
C82' C83' 1.530(17) . ?
C83' C84' 1.491(18) . ?
C84' C85' 1.552(19) . ?
C85' C86' 1.515(19) . ?
C86' C87' 1.533(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
O1 Pr1 Cu3 82.00(10) . . ?
O1 Pr1 O3 92.83(10) . . ?
O1 Pr1 O5 83.14(11) . . ?
O2 Pr1 Cu3 69.03(11) . . ?
O2 Pr1 O1 77.79(11) . . ?
O2 Pr1 O3 167.98(10) . . ?
O2 Pr1 O5 101.80(12) . . ?
O3 Pr1 Cu3 117.56(10) . . ?
O4 Pr1 Cu3 163.78(10) . . ?
O4 Pr1 O1 104.49(12) . . ?
O4 Pr1 O2 97.47(13) . . ?
O4 Pr1 O3 77.41(11) . . ?
O4 Pr1 O5 160.42(10) . . ?
O4 Pr1 O6 100.02(13) . . ?
O5 Pr1 Cu3 33.26(9) . . ?
O5 Pr1 O3 84.30(10) . . ?
O6 Pr1 Cu3 73.00(11) . . ?
O6 Pr1 O1 154.97(11) . . ?
O6 Pr1 O2 94.17(12) . . ?
O6 Pr1 O3 97.43(12) . . ?
O6 Pr1 O5 75.28(11) . . ?
O1 Cu1 N1 171.76(16) . . ?
O3 Cu2 N3 175.9(11) . . ?
O3 Cu2 N3' 179(3) . . ?
O5 Cu3 Pr1 47.34(12) . . ?
O5 Cu3 N5 177.1(4) . . ?
N5 Cu3 Pr1 130.0(3) . . ?
N5' Cu3' O5 173.2(4) . . ?
Cu1 O1 Pr1 114.49(15) . . ?
C1 O1 Pr1 115.7(3) . . ?
C1 O1 Cu1 117.1(3) . . ?
C20 O2 Pr1 128.2(3) . . ?
O1 C1 C2 118.0(4) . . ?
O1 C1 C10 121.8(4) . . ?
C10 C1 C2 120.2(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 120.4(4) . . ?
C5 C4 C3 120.8(5) . . ?
C9 C4 C3 119.0(4) . . ?
C9 C4 C5 120.2(4) . . ?
C6 C5 C4 120.3(5) . . ?
C5 C6 C7 119.8(5) . . ?
C8 C7 C6 120.6(5) . . ?
C7 C8 C9 121.1(5) . . ?
C4 C9 C8 118.0(4) . . ?
C4 C9 C10 120.6(4) . . ?
C8 C9 C10 121.5(4) . . ?
C1 C10 C9 118.4(4) . . ?
C1 C10 C11 120.2(4) . . ?
C9 C10 C11 121.4(4) . . ?
C12 C11 C10 119.0(4) . . ?
C20 C11 C10 120.6(4) . . ?
C20 C11 C12 120.4(4) . . ?
C13 C12 C11 122.4(5) . . ?
C13 C12 C17 117.9(4) . . ?
C17 C12 C11 119.6(5) . . ?
C14 C13 C12 121.7(5) . . ?
C13 C14 C15 120.6(6) . . ?
C16 C15 C14 119.9(5) . . ?
C15 C16 C17 121.8(5) . . ?
C12 C17 C16 118.0(5) . . ?
C18 C17 C12 118.3(4) . . ?
C18 C17 C16 123.7(5) . . ?
C19 C18 C17 121.6(5) . . ?
C18 C19 C20 121.9(5) . . ?
O2 C20 C11 123.2(5) . . ?
O2 C20 C19 119.0(5) . . ?
C11 C20 C19 117.8(4) . . ?
Cu2 O3 Pr1 112.64(14) . . ?
C21 O3 Pr1 103.0(2) . . ?
C21 O3 Cu2 121.8(3) . . ?
C40 O4 Pr1 134.2(3) . . ?
O3 C21 C22 116.0(4) . . ?
C30 C21 O3 123.0(4) . . ?
C30 C21 C22 121.0(5) . . ?
C23 C22 C21 119.8(5) . . ?
C22 C23 C24 121.3(5) . . ?
C23 C24 C29 119.1(5) . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 C29 119.0(5) . . ?
C26 C25 C24 121.9(5) . . ?
C25 C26 C27 119.9(5) . . ?
C28 C27 C26 120.3(6) . . ?
C27 C28 C29 120.4(5) . . ?
C24 C29 C28 118.5(5) . . ?
C24 C29 C30 119.4(5) . . ?
C28 C29 C30 122.0(5) . . ?
C21 C30 C29 119.3(5) . . ?
C21 C30 C31 120.2(4) . . ?
C29 C30 C31 120.5(4) . . ?
C32 C31 C30 120.9(4) . . ?
C40 C31 C30 118.7(4) . . ?
C40 C31 C32 120.3(4) . . ?
C33 C32 C31 123.0(4) . . ?
C37 C32 C31 120.0(4) . . ?
C37 C32 C33 116.9(4) . . ?
C34 C33 C32 121.9(5) . . ?
C33 C34 C35 121.1(5) . . ?
C36 C35 C34 118.3(5) . . ?
C35 C36 C37 121.8(5) . . ?
C32 C37 C36 119.8(5) . . ?
C32 C37 C38 118.3(5) . . ?
C36 C37 C38 121.8(5) . . ?
C39 C38 C37 120.8(5) . . ?
C38 C39 C40 122.1(4) . . ?
O4 C40 C31 122.6(4) . . ?
O4 C40 C39 119.1(4) . . ?
C31 C40 C39 118.3(4) . . ?
Cu3 O5 Pr1 99.40(16) . . ?
Cu3' O5 Pr1 113.31(17) . . ?
C41 O5 Pr1 116.5(3) . . ?
C41 O5 Cu3 124.3(3) . . ?
C41 O5 Cu3' 117.1(3) . . ?
C60 O6 Pr1 128.9(3) . . ?
O5 C41 C42 116.6(4) . . ?
O5 C41 C50 123.2(4) . . ?
C50 C41 C42 120.2(4) . . ?
C43 C42 C41 121.3(4) . . ?
C42 C43 C44 120.6(5) . . ?
C43 C44 C45 121.1(5) . . ?
C43 C44 C49 118.9(5) . . ?
C45 C44 C49 120.0(5) . . ?
C46 C45 C44 120.7(6) . . ?
C45 C46 C47 120.0(6) . . ?
C48 C47 C46 121.2(6) . . ?
C47 C48 C49 121.1(6) . . ?
C48 C49 C44 117.0(5) . . ?
C48 C49 C50 123.0(5) . . ?
C50 C49 C44 120.0(5) . . ?
C41 C50 C49 118.6(4) . . ?
C41 C50 C51 119.5(4) . . ?
C49 C50 C51 121.8(4) . . ?
C52 C51 C50 120.8(4) . . ?
C60 C51 C50 118.7(4) . . ?
C60 C51 C52 120.4(4) . . ?
C53 C52 C51 123.5(5) . . ?
C53 C52 C57 117.5(5) . . ?
C57 C52 C51 119.0(5) . . ?
C54 C53 C52 120.8(6) . . ?
C53 C54 C55 120.8(6) . . ?
C56 C55 C54 119.3(6) . . ?
C55 C56 C57 122.3(6) . . ?
C56 C57 C52 119.2(6) . . ?
C58 C57 C52 118.4(5) . . ?
C58 C57 C56 122.3(6) . . ?
C58 C59 C60 121.9(6) . . ?
C59 C58 C57 122.1(5) . . ?
O6 C60 C51 123.4(4) . . ?
O6 C60 C59 118.5(5) . . ?
C51 C60 C59 118.1(5) . . ?
C61 N1 Cu1 115.1(3) . . ?
C69 N1 Cu1 122.8(4) . . ?
C69 N1 C61 118.2(4) . . ?
C64 N2 C63 115.7(5) . . ?
C69 N2 C63 121.7(5) . . ?
C69 N2 C64 122.1(5) . . ?
N1 C61 C62 110.9(5) . . ?
C63 C62 C61 109.3(5) . . ?
N2 C63 C62 109.3(5) . . ?
N2 C64 C65 113.4(5) . . ?
C64 C65 C66 113.5(6) . . ?
C65 C66 C67 115.3(6) . . ?
C66 C67 C68 114.1(5) . . ?
C69 C68 C67 114.4(5) . . ?
N1 C69 N2 123.7(5) . . ?
N1 C69 C68 118.3(5) . . ?
N2 C69 C68 117.7(5) . . ?
C70 N3 Cu2 118(4) . . ?
C78 N3 Cu2 127(4) . . ?
C78 N3 C70 114(3) . . ?
C72 N4 C73 115.0(8) . . ?
C78 N4 C72 120.9(9) . . ?
C78 N4 C73 123.5(7) . . ?
C71 C70 N3 113(2) . . ?
C72 C71 C70 109.1(10) . . ?
N4 C72 C71 111.4(12) . . ?
N4 C73 C74 115.3(9) . . ?
C73 C74 C75 112.5(12) . . ?
C74 C75 C76 113.7(10) . . ?
C77 C76 C75 114.5(9) . . ?
C78 C77 C76 115.1(8) . . ?
N3 C78 N4 127(2) . . ?
N3 C78 C77 118(2) . . ?
N4 C78 C77 114.7(8) . . ?
C70' N3' Cu2 108(7) . . ?
C78' N3' Cu2 121(8) . . ?
C78' N3' C70' 130(9) . . ?
C73' N4' C72' 121(2) . . ?
C78' N4' C72' 117(2) . . ?
C78' N4' C73' 122.5(14) . . ?
N3' C70' C71' 108(6) . . ?
C72' C71' C70' 107(2) . . ?
C71' C72' N4' 111(3) . . ?
N4' C73' C74' 112.8(19) . . ?
C75' C74' C73' 115(2) . . ?
C76' C75' C74' 116(2) . . ?
C75' C76' C77' 119.5(19) . . ?
C78' C77' C76' 114.1(14) . . ?
N3' C78' N4' 118(5) . . ?
N3' C78' C77' 126(5) . . ?
N4' C78' C77' 115.5(15) . . ?
C79 N5 Cu3 116.5(7) . . ?
C87 N5 Cu3 124.0(9) . . ?
C87 N5 C79 119.4(9) . . ?
C81 N6 C82 115.8(9) . . ?
C87 N6 C81 122.2(9) . . ?
C87 N6 C82 121.8(10) . . ?
N5 C79 C80 110.9(8) . . ?
C79 C80 C81 108.8(9) . . ?
N6 C81 C80 110.1(9) . . ?
N6 C82 C83 113.5(10) . . ?
C84 C83 C82 114.9(11) . . ?
C83 C84 C85 115.2(11) . . ?
C86 C85 C84 112.7(11) . . ?
C87 C86 C85 112.4(10) . . ?
N5 C87 N6 122.9(10) . . ?
N5 C87 C86 119.8(10) . . ?
N6 C87 C86 117.3(9) . . ?
C79' N5' Cu3' 114.8(8) . . ?
C87' N5' Cu3' 123.2(8) . . ?
C87' N5' C79' 117.6(9) . . ?
C81' N6' C82' 116.5(8) . . ?
C87' N6' C81' 119.4(9) . . ?
C87' N6' C82' 122.3(9) . . ?
N5' C79' C80' 110.8(9) . . ?
C81' C80' C79' 105.7(9) . . ?
N6' C81' C80' 111.4(10) . . ?
N6' C82' C83' 114.5(10) . . ?
C84' C83' C82' 114.2(10) . . ?
C83' C84' C85' 115.2(10) . . ?
C86' C85' C84' 111.7(12) . . ?
C85' C86' C87' 113.2(10) . . ?
N5' C87' N6' 125.7(10) . . ?
N5' C87' C86' 118.2(10) . . ?
N6' C87' C86' 115.8(9) . . ?

# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.857 0.183 0.624 181 52 ' '
2 0.143 0.683 0.376 181 52 ' '
_platon_squeeze_void_probe_radius 1.20

####################################################################### 
# 
# 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_40186a
_database_code_depnum_ccdc_archive 'CCDC 1850919'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound 1-Pr

_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C60 H36 O6 Pr, 3(C9 H17 N2), 2(C7 H8)'
_chemical_formula_sum            'C101 H103 N6 O6 Pr'
_chemical_formula_weight         1637.80
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   15.5978(5)
_cell_length_b                   10.9827(4)
_cell_length_c                   24.0719(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.6974(17)
_cell_angle_gamma                90
_cell_volume                     4121.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.518
_cell_measurement_theta_min      2.408
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            106569
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         1.306
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                17404
_reflns_number_total             18613
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 7476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         18613
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+2.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0779
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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 -0.00920(2) -0.24997(2) -0.24396(2) 0.01832(5) Uani 1 1 d . . . . .
O1 O 0.07464(16) -0.4326(2) -0.23550(11) 0.0190(5) Uani 1 1 d . . . . .
O2 O 0.02685(13) -0.2445(4) -0.14957(9) 0.0187(4) Uani 1 1 d . . . . .
O3 O -0.01235(16) -0.2816(2) -0.33986(11) 0.0234(7) Uani 1 1 d . . . . .
O4 O 0.09334(17) -0.1117(3) -0.27043(11) 0.0211(6) Uani 1 1 d . . . . .
O5 O -0.14614(19) -0.3502(3) -0.24053(11) 0.0256(6) Uani 1 1 d . . . . .
O6 O -0.10879(16) -0.0851(3) -0.23801(10) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.0544(2) -0.5099(3) -0.19532(15) 0.0163(7) Uani 1 1 d . . . . .
C2 C 0.0051(2) -0.6148(4) -0.20938(16) 0.0218(8) Uani 1 1 d . . . . .
H2 H -0.010165 -0.629344 -0.247312 0.026 Uiso 1 1 calc R . . . .
C3 C -0.0211(2) -0.6952(4) -0.17037(16) 0.0221(8) Uani 1 1 d . . . . .
H3 H -0.053115 -0.765111 -0.181465 0.027 Uiso 1 1 calc R . . . .
C4 C -0.0009(2) -0.6751(3) -0.11290(16) 0.0186(7) Uani 1 1 d . . . . .
C5 C -0.0324(2) -0.7515(6) -0.07087(13) 0.0236(6) Uani 1 1 d . . . . .
H5 H -0.065894 -0.820599 -0.081148 0.028 Uiso 1 1 calc R . . . .
C6 C -0.0158(2) -0.7284(4) -0.01583(16) 0.0230(9) Uani 1 1 d . . . . .
H6 H -0.037850 -0.780425 0.011843 0.028 Uiso 1 1 calc R . . . .
C7 C 0.0346(2) -0.6263(3) -0.00056(16) 0.0202(7) Uani 1 1 d . . . . .
H7 H 0.045217 -0.608440 0.037649 0.024 Uiso 1 1 calc R . . . .
C8 C 0.0683(2) -0.5530(3) -0.04022(15) 0.0158(7) Uani 1 1 d . . . . .
H8 H 0.104211 -0.487014 -0.029014 0.019 Uiso 1 1 calc R . . . .
C9 C 0.0509(2) -0.5728(3) -0.09794(15) 0.0153(7) Uani 1 1 d . . . . .
C10 C 0.0811(2) -0.4923(3) -0.13956(15) 0.0160(7) Uani 1 1 d . . . . .
C11 C 0.1372(2) -0.3859(3) -0.12382(14) 0.0145(7) Uani 1 1 d . . . . .
C12 C 0.2243(2) -0.4056(3) -0.10628(14) 0.0160(7) Uani 1 1 d . . . . .
C13 C 0.2631(2) -0.5230(3) -0.10541(16) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.229525 -0.592254 -0.115225 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3481(3) -0.5379(4) -0.09068(17) 0.0256(8) Uani 1 1 d . . . . .
H14 H 0.372952 -0.616898 -0.091402 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3990(3) -0.4371(4) -0.07449(18) 0.0296(9) Uani 1 1 d . . . . .
H15 H 0.457508 -0.448245 -0.063563 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3639(2) -0.3243(4) -0.07461(17) 0.0254(9) Uani 1 1 d . . . . .
H16 H 0.398473 -0.256731 -0.063664 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2764(3) -0.3043(4) -0.09075(17) 0.0196(8) Uani 1 1 d . . . . .
C18 C 0.2406(3) -0.1860(4) -0.09306(18) 0.0235(9) Uani 1 1 d . . . . .
H18 H 0.274507 -0.117849 -0.082015 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1580(3) -0.1692(4) -0.11097(17) 0.0226(8) Uani 1 1 d . . . . .
H19 H 0.135125 -0.089008 -0.111609 0.027 Uiso 1 1 calc R . . . .
C20 C 0.1047(2) -0.2677(4) -0.12883(13) 0.0168(8) Uani 1 1 d . . . . .
C21 C 0.0622(2) -0.3057(4) -0.36252(15) 0.0215(8) Uani 1 1 d . . . . .
C22 C 0.0845(3) -0.4308(5) -0.3714(2) 0.0263(11) Uani 1 1 d . . . . .
H22 H 0.045203 -0.493046 -0.362040 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1610(3) -0.4618(4) -0.39303(17) 0.0307(10) Uani 1 1 d . . . . .
H23 H 0.174102 -0.545316 -0.398721 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2212(3) -0.3722(5) -0.40715(18) 0.0303(10) Uani 1 1 d . . . . .
C25 C 0.3023(3) -0.4031(5) -0.4296(2) 0.0407(12) Uani 1 1 d . . . . .
H25 H 0.316952 -0.486381 -0.434282 0.049 Uiso 1 1 calc R . . . .
C26 C 0.3592(4) -0.3148(7) -0.4444(3) 0.0427(15) Uani 1 1 d . . . . .
H26 H 0.412935 -0.336818 -0.459013 0.051 Uiso 1 1 calc R . . . .
C27 C 0.3380(3) -0.1926(6) -0.4379(2) 0.0392(13) Uani 1 1 d . . . . .
H27 H 0.377267 -0.131896 -0.449094 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2614(3) -0.1576(5) -0.41551(18) 0.0320(10) Uani 1 1 d . . . . .
H28 H 0.249529 -0.073572 -0.410464 0.038 Uiso 1 1 calc R . . . .
C29 C 0.2001(2) -0.2461(6) -0.39997(12) 0.0252(7) Uani 1 1 d . . . . .
C30 C 0.1196(2) -0.2143(3) -0.37779(15) 0.0207(8) Uani 1 1 d . . . . .
C31 C 0.0977(3) -0.0832(4) -0.3685(2) 0.0206(10) Uani 1 1 d . . . . .
C32 C 0.0855(2) -0.0006(4) -0.41402(16) 0.0229(8) Uani 1 1 d . . . . .
C33 C 0.0853(3) -0.0404(4) -0.47051(16) 0.0281(9) Uani 1 1 d . . . . .
H33 H 0.095125 -0.123945 -0.478363 0.034 Uiso 1 1 calc R . . . .
C34 C 0.0712(3) 0.0392(5) -0.51360(18) 0.0380(11) Uani 1 1 d . . . . .
H34 H 0.070419 0.009624 -0.550690 0.046 Uiso 1 1 calc R . . . .
C35 C 0.0579(3) 0.1635(5) -0.5040(2) 0.0419(12) Uani 1 1 d . . . . .
H35 H 0.049413 0.217932 -0.534376 0.050 Uiso 1 1 calc R . . . .
C36 C 0.0572(3) 0.2058(5) -0.45052(19) 0.0395(11) Uani 1 1 d . . . . .
H36 H 0.048488 0.290144 -0.443997 0.047 Uiso 1 1 calc R . . . .
C37 C 0.0693(3) 0.1259(4) -0.40469(18) 0.0297(9) Uani 1 1 d . . . . .
C38 C 0.0643(3) 0.1666(4) -0.34938(18) 0.0300(9) Uani 1 1 d . . . . .
H38 H 0.055820 0.250771 -0.342213 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0715(3) 0.0873(4) -0.30613(17) 0.0263(8) Uani 1 1 d . . . . .
H39 H 0.065277 0.117041 -0.269399 0.032 Uiso 1 1 calc R . . . .
C40 C 0.0880(2) -0.0396(4) -0.31422(15) 0.0212(8) Uani 1 1 d . . . . .
C41 C -0.2174(3) -0.3097(4) -0.26759(18) 0.0303(10) Uani 1 1 d . . . . .
C42 C -0.2437(4) -0.3671(6) -0.3182(2) 0.0536(15) Uani 1 1 d . . . . .
H42 H -0.209624 -0.430935 -0.332536 0.064 Uiso 1 1 calc R . . . .
C43 C -0.3163(5) -0.3328(7) -0.3465(3) 0.074(2) Uani 1 1 d . . . . .
H43 H -0.332892 -0.374483 -0.379744 0.089 Uiso 1 1 calc R . . . .
C44 C -0.3682(3) -0.2356(8) -0.3274(2) 0.0540(17) Uani 1 1 d . . . . .
C45 C -0.4429(4) -0.1958(8) -0.3571(3) 0.077(2) Uani 1 1 d . . . . .
H45 H -0.461691 -0.238935 -0.389449 0.092 Uiso 1 1 calc R . . . .
C46 C -0.4878(4) -0.0981(9) -0.3405(3) 0.080(3) Uani 1 1 d . . . . .
H46 H -0.538018 -0.073358 -0.360820 0.095 Uiso 1 1 calc R . . . .
C47 C -0.4600(3) -0.0334(7) -0.2932(3) 0.065(2) Uani 1 1 d . . . . .
H47 H -0.490819 0.036521 -0.281947 0.078 Uiso 1 1 calc R . . . .
C48 C -0.3885(3) -0.0701(5) -0.2629(2) 0.0423(13) Uani 1 1 d . . . . .
H48 H -0.371059 -0.025637 -0.230626 0.051 Uiso 1 1 calc R . . . .
C49 C -0.3406(3) -0.1730(5) -0.2788(2) 0.0381(12) Uani 1 1 d . . . . .
C50 C -0.2653(3) -0.2135(4) -0.24811(17) 0.0253(10) Uani 1 1 d . . . . .
C51 C -0.2383(2) -0.1485(3) -0.19636(16) 0.0197(7) Uani 1 1 d . . . . .
C52 C -0.2895(2) -0.1498(4) -0.14817(17) 0.0228(8) Uani 1 1 d . . . . .
C53 C -0.3656(2) -0.2214(4) -0.14536(19) 0.0297(11) Uani 1 1 d . . . . .
H53 H -0.383089 -0.270230 -0.176233 0.036 Uiso 1 1 calc R . . . .
C54 C -0.4137(3) -0.2205(4) -0.0987(2) 0.0379(13) Uani 1 1 d . . . . .
H54 H -0.463795 -0.269621 -0.097438 0.046 Uiso 1 1 calc R . . . .
C55 C -0.3902(3) -0.1483(5) -0.0526(2) 0.0379(11) Uani 1 1 d . . . . .
H55 H -0.424986 -0.146906 -0.020940 0.045 Uiso 1 1 calc R . . . .
C56 C -0.3175(3) -0.0802(4) -0.05346(18) 0.0290(9) Uani 1 1 d . . . . .
H56 H -0.301317 -0.032380 -0.021977 0.035 Uiso 1 1 calc R . . . .
C57 C -0.2656(2) -0.0798(4) -0.10074(16) 0.0218(8) Uani 1 1 d . . . . .
C58 C -0.1877(3) -0.0136(4) -0.10190(17) 0.0210(8) Uani 1 1 d . . . . .
H58 H -0.170861 0.034775 -0.070725 0.025 Uiso 1 1 calc R . . . .
C59 C -0.1365(2) -0.0176(3) -0.14658(16) 0.0177(7) Uani 1 1 d . . . . .
H59 H -0.083539 0.025059 -0.145371 0.021 Uiso 1 1 calc R . . . .
C60 C -0.1609(2) -0.0851(3) -0.19549(15) 0.0168(7) Uani 1 1 d . . . . .
N1 N 0.2433(2) -0.3901(3) -0.24875(15) 0.0291(8) Uani 1 1 d . . . . .
H1 H 0.188281 -0.407349 -0.252305 0.035 Uiso 1 1 calc R . . . .
N2 N 0.3821(3) -0.4580(4) -0.2428(2) 0.0461(11) Uani 1 1 d . . . . .
C61 C 0.2688(3) -0.2638(6) -0.24580(18) 0.0333(11) Uani 1 1 d . . . . .
H61a H 0.274055 -0.237612 -0.206490 0.040 Uiso 1 1 calc R . . . .
H61b H 0.224954 -0.212247 -0.264884 0.040 Uiso 1 1 calc R . . . .
C62 C 0.3532(3) -0.2495(8) -0.27315(19) 0.0453(10) Uani 1 1 d . . . . .
H62a H 0.346875 -0.269324 -0.313185 0.054 Uiso 1 1 calc R . . . .
H62b H 0.373330 -0.164309 -0.269587 0.054 Uiso 1 1 calc R . . . .
C63 C 0.4168(3) -0.3333(5) -0.2458(3) 0.0507(14) Uani 1 1 d . . . . .
H63a H 0.470157 -0.333973 -0.267067 0.061 Uiso 1 1 calc R . . . .
H63b H 0.431128 -0.303682 -0.207799 0.061 Uiso 1 1 calc R . . . .
C64 C 0.4445(4) -0.5580(6) -0.2329(3) 0.0555(15) Uani 1 1 d . . . . .
H64a H 0.426091 -0.606313 -0.200629 0.067 Uiso 1 1 calc R . . . .
H64b H 0.501087 -0.522076 -0.223039 0.067 Uiso 1 1 calc R . . . .
C65 C 0.4546(3) -0.6434(6) -0.2821(3) 0.0539(15) Uani 1 1 d . . . . .
H65a H 0.457870 -0.594080 -0.316426 0.065 Uiso 1 1 calc R . . . .
H65b H 0.509452 -0.687945 -0.277253 0.065 Uiso 1 1 calc R . . . .
C66 C 0.3831(3) -0.7343(7) -0.2895(2) 0.0524(15) Uani 1 1 d . . . . .
H66a H 0.381861 -0.786381 -0.255985 0.063 Uiso 1 1 calc R . . . .
H66b H 0.395708 -0.787408 -0.321481 0.063 Uiso 1 1 calc R . . . .
C67 C 0.2950(3) -0.6782(6) -0.2992(3) 0.0499(13) Uani 1 1 d . . . . .
H67a H 0.253239 -0.743764 -0.308127 0.060 Uiso 1 1 calc R . . . .
H67b H 0.296595 -0.623030 -0.331639 0.060 Uiso 1 1 calc R . . . .
C68 C 0.2642(3) -0.6069(5) -0.2490(2) 0.0471(13) Uani 1 1 d . . . . .
H68a H 0.200771 -0.604216 -0.250495 0.057 Uiso 1 1 calc R . . . .
H68b H 0.282402 -0.650364 -0.214654 0.057 Uiso 1 1 calc R . . . .
C69 C 0.2980(3) -0.4794(5) -0.2464(2) 0.0403(11) Uani 1 1 d . . . . .
N3 N -0.1480(2) -0.0229(3) -0.34676(14) 0.0287(8) Uani 1 1 d . . . . .
H3a H -0.145050 -0.054841 -0.313227 0.034 Uiso 1 1 calc R . . . .
N4 N -0.1589(3) 0.1501(5) -0.40064(17) 0.0454(11) Uani 1 1 d . . . . .
C70 C -0.1438(4) -0.1030(5) -0.3950(2) 0.0487(14) Uani 1 1 d . . . . .
H70a H -0.175780 -0.179021 -0.387950 0.058 Uiso 1 1 calc R . . . .
H70b H -0.083353 -0.124619 -0.401610 0.058 Uiso 1 1 calc R . . . .
C71 C -0.1813(5) -0.0414(6) -0.4446(2) 0.0573(16) Uani 1 1 d . . . . .
H71a H -0.165339 -0.088150 -0.477879 0.069 Uiso 1 1 calc R . . . .
H71b H -0.244504 -0.044358 -0.442439 0.069 Uiso 1 1 calc R . . . .
C72 C -0.1564(5) 0.0823(6) -0.4522(2) 0.0593(17) Uani 1 1 d . . . . .
H72a H -0.195402 0.120930 -0.480229 0.071 Uiso 1 1 calc R . . . .
H72b H -0.097521 0.084982 -0.466526 0.071 Uiso 1 1 calc R . . . .
C73 C -0.1718(5) 0.2837(5) -0.4044(3) 0.066(2) Uani 1 1 d . . . . .
H73a H -0.157416 0.311789 -0.442043 0.079 Uiso 1 1 calc R . . . .
H73b H -0.132442 0.324706 -0.377322 0.079 Uiso 1 1 calc R . . . .
C74 C -0.2621(5) 0.3192(6) -0.3929(3) 0.0668(19) Uani 1 1 d . . . . .
H74a H -0.301205 0.262429 -0.413090 0.080 Uiso 1 1 calc R . . . .
H74b H -0.272564 0.401642 -0.408205 0.080 Uiso 1 1 calc R . . . .
C75 C -0.2855(5) 0.3196(7) -0.3315(3) 0.077(2) Uani 1 1 d . . . . .
H75a H -0.256648 0.390015 -0.313307 0.092 Uiso 1 1 calc R . . . .
H75b H -0.348055 0.332993 -0.329480 0.092 Uiso 1 1 calc R . . . .
C76 C -0.2631(4) 0.2079(5) -0.2987(2) 0.0534(15) Uani 1 1 d . . . . .
H76a H -0.299939 0.140386 -0.312511 0.064 Uiso 1 1 calc R . . . .
H76b H -0.277418 0.222755 -0.259477 0.064 Uiso 1 1 calc R . . . .
C77 C -0.1701(4) 0.1663(5) -0.3000(2) 0.0438(12) Uani 1 1 d . . . . .
H77a H -0.131686 0.238060 -0.299009 0.053 Uiso 1 1 calc R . . . .
H77b H -0.156306 0.115471 -0.266993 0.053 Uiso 1 1 calc R . . . .
C78 C -0.1558(3) 0.0939(4) -0.35206(17) 0.0299(9) Uani 1 1 d . . . . .
N5 N -0.1650(2) -0.4278(3) -0.13411(14) 0.0214(7) Uani 1 1 d . . . . .
H5a H -0.157785 -0.404836 -0.168683 0.026 Uiso 1 1 calc R . . . .
N6 N -0.2184(2) -0.5710(3) -0.07423(14) 0.0233(7) Uani 1 1 d . . . . .
C79 C -0.1312(2) -0.3502(4) -0.08896(16) 0.0200(7) Uani 1 1 d . . . . .
H79a H -0.130948 -0.264056 -0.101045 0.024 Uiso 1 1 calc R . . . .
H79b H -0.071660 -0.374261 -0.078772 0.024 Uiso 1 1 calc R . . . .
C80 C -0.1879(2) -0.3650(3) -0.03953(16) 0.0206(8) Uani 1 1 d . . . . .
H80a H -0.245700 -0.332077 -0.048486 0.025 Uiso 1 1 calc R . . . .
H80b H -0.163313 -0.319283 -0.007391 0.025 Uiso 1 1 calc R . . . .
C81 C -0.1943(3) -0.4990(4) -0.02500(17) 0.0247(8) Uani 1 1 d . . . . .
H81a H -0.138375 -0.527800 -0.009551 0.030 Uiso 1 1 calc R . . . .
H81b H -0.237669 -0.510196 0.003756 0.030 Uiso 1 1 calc R . . . .
C82 C -0.2576(3) -0.6906(4) -0.0646(2) 0.0331(10) Uani 1 1 d . . . . .
H82a H -0.246792 -0.713856 -0.025229 0.040 Uiso 1 1 calc R . . . .
H82b H -0.229275 -0.751837 -0.087984 0.040 Uiso 1 1 calc R . . . .
C83 C -0.3537(3) -0.6944(5) -0.0771(2) 0.0405(11) Uani 1 1 d . . . . .
H83a H -0.380099 -0.619129 -0.062797 0.049 Uiso 1 1 calc R . . . .
H83b H -0.378727 -0.764315 -0.057365 0.049 Uiso 1 1 calc R . . . .
C84 C -0.3756(3) -0.7059(5) -0.1397(2) 0.0431(12) Uani 1 1 d . . . . .
H84a H -0.353799 -0.785080 -0.152987 0.052 Uiso 1 1 calc R . . . .
H84b H -0.438764 -0.706500 -0.145081 0.052 Uiso 1 1 calc R . . . .
C85 C -0.3390(3) -0.6051(4) -0.1753(2) 0.0344(10) Uani 1 1 d . . . . .
H85a H -0.361639 -0.526026 -0.162476 0.041 Uiso 1 1 calc R . . . .
H85b H -0.359821 -0.616953 -0.214220 0.041 Uiso 1 1 calc R . . . .
C86 C -0.2407(3) -0.5984(4) -0.17445(18) 0.0296(9) Uani 1 1 d . . . . .
H86a H -0.217008 -0.682012 -0.173905 0.036 Uiso 1 1 calc R . . . .
H86b H -0.222023 -0.558088 -0.208839 0.036 Uiso 1 1 calc R . . . .
C87 C -0.2053(2) -0.5296(4) -0.12496(18) 0.0234(8) Uani 1 1 d . . . . .
C88 C 0.2923(5) -0.8529(9) -0.4930(4) 0.095(3) Uani 1 1 d . . . . .
H88a H 0.307391 -0.936437 -0.503154 0.143 Uiso 1 1 calc GR . . . .
H88b H 0.262825 -0.813205 -0.524637 0.143 Uiso 1 1 calc GR . . . .
H88c H 0.254440 -0.854371 -0.461256 0.143 Uiso 1 1 calc GR . . . .
C89 C 0.3689(5) -0.7864(6) -0.4783(3) 0.073(2) Uani 1 1 d . . . . .
C90 C 0.4258(6) -0.8316(7) -0.4371(3) 0.074(2) Uani 1 1 d . . . . .
H90 H 0.415263 -0.908164 -0.420237 0.089 Uiso 1 1 calc R . . . .
C91 C 0.4951(6) -0.7665(10) -0.4216(3) 0.092(3) Uani 1 1 d . . . . .
H91 H 0.532454 -0.797416 -0.393084 0.110 Uiso 1 1 calc R . . . .
C92 C 0.5140(7) -0.6571(9) -0.4455(4) 0.096(3) Uani 1 1 d . . . . .
H92 H 0.563640 -0.613331 -0.433345 0.115 Uiso 1 1 calc R . . . .
C93 C 0.4628(7) -0.6119(7) -0.4857(5) 0.107(4) Uani 1 1 d . . . . .
H93 H 0.475490 -0.536322 -0.502779 0.129 Uiso 1 1 calc R . . . .
C94 C 0.3901(5) -0.6783(7) -0.5022(4) 0.082(3) Uani 1 1 d . . . . .
H94 H 0.353903 -0.646866 -0.531257 0.098 Uiso 1 1 calc R . . . .
C1' C 0.1733(8) 0.1458(11) -0.1495(7) 0.057(4) Uani 0.509(15) 1 d . U P A 1
H1a' H 0.169941 0.222663 -0.170133 0.085 Uiso 0.509(15) 1 calc GR . P A 1
H1b' H 0.143805 0.154574 -0.114348 0.085 Uiso 0.509(15) 1 calc GR . P A 1
H1c' H 0.145790 0.081060 -0.171696 0.085 Uiso 0.509(15) 1 calc GR . P A 1
C2' C 0.2669(12) 0.113(2) -0.1377(10) 0.044(4) Uani 0.509(15) 1 d . U P A 1
C3' C 0.3129(13) 0.0430(15) -0.1760(7) 0.048(3) Uani 0.509(15) 1 d . U P A 1
H3' H 0.286424 0.016333 -0.209952 0.057 Uiso 0.509(15) 1 calc R . P A 1
C4' C 0.3989(14) 0.014(2) -0.1627(11) 0.052(5) Uani 0.509(15) 1 d . U P A 1
H4' H 0.430793 -0.030913 -0.188808 0.062 Uiso 0.509(15) 1 calc R . P A 1
C5' C 0.4380(12) 0.047(2) -0.1137(12) 0.050(5) Uani 0.509(15) 1 d . U P A 1
H5' H 0.494870 0.021409 -0.104360 0.060 Uiso 0.509(15) 1 calc R . P A 1
C6' C 0.3932(13) 0.1163(14) -0.0790(9) 0.046(4) Uani 0.509(15) 1 d . U P A 1
H6' H 0.420651 0.146293 -0.046030 0.056 Uiso 0.509(15) 1 calc R . P A 1
C7' C 0.3068(17) 0.146(2) -0.0904(9) 0.034(4) Uani 0.509(15) 1 d . U P A 1
H7' H 0.276169 0.190530 -0.063587 0.040 Uiso 0.509(15) 1 calc R . P A 1
C1" C 0.2134(11) 0.0999(16) -0.1940(7) 0.089(8) Uani 0.491(15) 1 d . U P A 2
H1a" H 0.231227 0.086502 -0.232194 0.133 Uiso 0.491(15) 1 calc GR . P A 2
H1b" H 0.186403 0.180104 -0.191184 0.133 Uiso 0.491(15) 1 calc GR . P A 2
H1c" H 0.172321 0.036735 -0.183842 0.133 Uiso 0.491(15) 1 calc GR . P A 2
C2" C 0.2899(14) 0.0942(17) -0.1555(8) 0.039(4) Uani 0.491(15) 1 d . U P A 2
C3" C 0.3675(19) 0.0385(19) -0.1719(8) 0.052(4) Uani 0.491(15) 1 d . U P A 2
H3" H 0.371355 0.005355 -0.208186 0.062 Uiso 0.491(15) 1 calc R . P A 2
C4" C 0.4369(19) 0.032(3) -0.1357(11) 0.052(5) Uani 0.491(15) 1 d . U P A 2
H4" H 0.489013 -0.002301 -0.147643 0.062 Uiso 0.491(15) 1 calc R . P A 2
C5" C 0.4319(12) 0.0768(19) -0.0814(9) 0.051(4) Uani 0.491(15) 1 d . U P A 2
H5" H 0.479063 0.069079 -0.055783 0.061 Uiso 0.491(15) 1 calc R . P A 2
C6" C 0.3587(13) 0.1305(16) -0.0664(6) 0.038(4) Uani 0.491(15) 1 d . U P A 2
H6" H 0.354437 0.161811 -0.029849 0.046 Uiso 0.491(15) 1 calc R . P A 2
C7" C 0.2887(16) 0.141(3) -0.1038(13) 0.039(4) Uani 0.491(15) 1 d . U P A 2
H7" H 0.238724 0.182443 -0.092399 0.046 Uiso 0.491(15) 1 calc R . P A 2


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 O1 2.400(3) . ?
Pr1 O2 2.325(2) . ?
Pr1 O3 2.333(3) . ?
Pr1 O4 2.308(3) . ?
Pr1 O5 2.406(3) . ?
Pr1 O6 2.393(3) . ?
O1 C1 1.332(4) . ?
O2 C20 1.324(4) . ?
O3 C21 1.325(5) . ?
O4 C40 1.319(5) . ?
O5 C41 1.347(6) . ?
O6 C60 1.326(4) . ?
C1 C2 1.422(5) . ?
C1 C10 1.407(5) . ?
C2 C3 1.360(6) . ?
C3 C4 1.427(5) . ?
C4 C5 1.414(6) . ?
C4 C9 1.425(5) . ?
C5 C6 1.366(5) . ?
C6 C7 1.412(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.424(5) . ?
C9 C10 1.427(5) . ?
C10 C11 1.501(5) . ?
C11 C12 1.427(5) . ?
C11 C20 1.398(5) . ?
C12 C13 1.424(5) . ?
C12 C17 1.421(5) . ?
C13 C14 1.372(5) . ?
C14 C15 1.410(6) . ?
C15 C16 1.355(6) . ?
C16 C17 1.425(6) . ?
C17 C18 1.415(5) . ?
C18 C19 1.358(6) . ?
C19 C20 1.424(5) . ?
C21 C22 1.436(7) . ?
C21 C30 1.401(5) . ?
C22 C23 1.358(7) . ?
C23 C24 1.409(7) . ?
C24 C25 1.432(6) . ?
C24 C29 1.435(8) . ?
C25 C26 1.369(9) . ?
C26 C27 1.392(8) . ?
C27 C28 1.380(7) . ?
C28 C29 1.422(7) . ?
C29 C30 1.423(5) . ?
C30 C31 1.497(6) . ?
C31 C32 1.430(6) . ?
C31 C40 1.405(6) . ?
C32 C33 1.428(6) . ?
C32 C37 1.431(6) . ?
C33 C34 1.370(6) . ?
C34 C35 1.400(8) . ?
C35 C36 1.370(7) . ?
C36 C37 1.418(6) . ?
C37 C38 1.409(6) . ?
C38 C39 1.359(6) . ?
C39 C40 1.432(6) . ?
C41 C42 1.422(6) . ?
C41 C50 1.384(6) . ?
C42 C43 1.359(9) . ?
C43 C44 1.425(10) . ?
C44 C45 1.419(8) . ?
C44 C49 1.413(8) . ?
C45 C46 1.348(12) . ?
C46 C47 1.401(11) . ?
C47 C48 1.375(7) . ?
C48 C49 1.413(8) . ?
C49 C50 1.439(6) . ?
C50 C51 1.486(5) . ?
C51 C52 1.428(5) . ?
C51 C60 1.392(5) . ?
C52 C53 1.427(5) . ?
C52 C57 1.417(6) . ?
C53 C54 1.370(6) . ?
C54 C55 1.403(7) . ?
C55 C56 1.358(7) . ?
C56 C57 1.416(5) . ?
C57 C58 1.417(6) . ?
C58 C59 1.359(6) . ?
C59 C60 1.433(5) . ?
N1 C61 1.444(7) . ?
N1 C69 1.300(6) . ?
N2 C63 1.475(7) . ?
N2 C64 1.481(7) . ?
N2 C69 1.334(6) . ?
C61 C62 1.498(6) . ?
C62 C63 1.492(8) . ?
C64 C65 1.523(8) . ?
C65 C66 1.503(9) . ?
C66 C67 1.518(7) . ?
C67 C68 1.528(8) . ?
C68 C69 1.496(8) . ?
N3 C70 1.460(6) . ?
N3 C78 1.295(6) . ?
N4 C72 1.450(7) . ?
N4 C73 1.484(8) . ?
N4 C78 1.322(6) . ?
C70 C71 1.476(8) . ?
C71 C72 1.426(9) . ?
C73 C74 1.494(10) . ?
C74 C75 1.532(10) . ?
C75 C76 1.495(9) . ?
C76 C77 1.522(8) . ?
C77 C78 1.505(6) . ?
N5 C79 1.467(5) . ?
N5 C87 1.304(5) . ?
N6 C81 1.465(5) . ?
N6 C82 1.470(5) . ?
N6 C87 1.325(5) . ?
C79 C80 1.511(5) . ?
C80 C81 1.516(5) . ?
C82 C83 1.520(7) . ?
C83 C84 1.541(7) . ?
C84 C85 1.522(7) . ?
C85 C86 1.535(6) . ?
C86 C87 1.502(6) . ?
C88 C89 1.435(12) . ?
C89 C90 1.402(11) . ?
C89 C94 1.365(10) . ?
C90 C91 1.340(12) . ?
C91 C92 1.367(12) . ?
C92 C93 1.333(14) . ?
C93 C94 1.395(13) . ?
C1' C2' 1.52(2) . ?
C2' C3' 1.41(2) . ?
C2' C7' 1.33(3) . ?
C3' C4' 1.41(2) . ?
C4' C5' 1.36(3) . ?
C5' C6' 1.34(2) . ?
C6' C7' 1.41(2) . ?
C1" C2" 1.49(2) . ?
C2" C3" 1.42(3) . ?
C2" C7" 1.35(3) . ?
C3" C4" 1.37(3) . ?
C4" C5" 1.40(2) . ?
C5" C6" 1.34(2) . ?
C6" C7" 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O5 95.56(10) . . ?
O2 Pr1 O1 79.82(11) . . ?
O2 Pr1 O3 165.44(9) . . ?
O2 Pr1 O5 99.64(9) . . ?
O2 Pr1 O6 93.47(10) . . ?
O3 Pr1 O1 87.42(9) . . ?
O3 Pr1 O5 88.46(9) . . ?
O3 Pr1 O6 100.21(9) . . ?
O4 Pr1 O1 101.11(9) . . ?
O4 Pr1 O2 95.93(10) . . ?
O4 Pr1 O3 79.60(9) . . ?
O4 Pr1 O5 158.93(10) . . ?
O4 Pr1 O6 88.57(10) . . ?
O6 Pr1 O1 168.67(9) . . ?
O6 Pr1 O5 76.45(11) . . ?
C1 O1 Pr1 117.0(2) . . ?
C20 O2 Pr1 123.78(19) . . ?
C21 O3 Pr1 116.3(2) . . ?
C40 O4 Pr1 126.0(2) . . ?
C41 O5 Pr1 123.6(2) . . ?
C60 O6 Pr1 117.4(2) . . ?
O1 C1 C2 118.8(3) . . ?
O1 C1 C10 122.4(3) . . ?
C10 C1 C2 118.8(3) . . ?
C3 C2 C1 122.2(3) . . ?
C2 C3 C4 120.5(3) . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 C9 119.6(4) . . ?
C9 C4 C3 118.3(3) . . ?
C6 C5 C4 121.6(4) . . ?
C5 C6 C7 119.2(4) . . ?
C8 C7 C6 120.6(3) . . ?
C7 C8 C9 121.7(3) . . ?
C4 C9 C10 120.5(3) . . ?
C8 C9 C4 117.2(3) . . ?
C8 C9 C10 122.2(3) . . ?
C1 C10 C9 119.4(3) . . ?
C1 C10 C11 120.1(3) . . ?
C9 C10 C11 120.5(3) . . ?
C12 C11 C10 120.0(3) . . ?
C20 C11 C10 119.6(3) . . ?
C20 C11 C12 120.4(3) . . ?
C13 C12 C11 122.8(3) . . ?
C17 C12 C11 119.4(3) . . ?
C17 C12 C13 117.7(3) . . ?
C14 C13 C12 121.3(4) . . ?
C13 C14 C15 120.6(4) . . ?
C16 C15 C14 119.6(4) . . ?
C15 C16 C17 121.7(4) . . ?
C12 C17 C16 119.1(4) . . ?
C18 C17 C12 119.1(3) . . ?
C18 C17 C16 121.7(3) . . ?
C19 C18 C17 120.4(4) . . ?
C18 C19 C20 122.2(4) . . ?
O2 C20 C11 122.5(4) . . ?
O2 C20 C19 119.2(4) . . ?
C11 C20 C19 118.2(3) . . ?
O3 C21 C22 118.2(4) . . ?
O3 C21 C30 122.7(4) . . ?
C30 C21 C22 119.1(4) . . ?
C23 C22 C21 121.1(5) . . ?
C22 C23 C24 121.1(4) . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 C29 119.2(4) . . ?
C25 C24 C29 118.9(5) . . ?
C26 C25 C24 121.1(5) . . ?
C25 C26 C27 119.7(5) . . ?
C28 C27 C26 121.6(5) . . ?
C27 C28 C29 120.6(5) . . ?
C28 C29 C24 118.0(4) . . ?
C28 C29 C30 122.6(5) . . ?
C30 C29 C24 119.4(5) . . ?
C21 C30 C29 120.0(4) . . ?
C21 C30 C31 120.0(4) . . ?
C29 C30 C31 120.0(4) . . ?
C32 C31 C30 121.4(4) . . ?
C40 C31 C30 119.8(4) . . ?
C40 C31 C32 118.7(4) . . ?
C31 C32 C37 121.1(4) . . ?
C33 C32 C31 122.1(4) . . ?
C33 C32 C37 116.8(4) . . ?
C34 C33 C32 121.4(4) . . ?
C33 C34 C35 121.3(4) . . ?
C36 C35 C34 119.4(4) . . ?
C35 C36 C37 121.1(5) . . ?
C36 C37 C32 119.9(4) . . ?
C38 C37 C32 118.2(4) . . ?
C38 C37 C36 121.9(4) . . ?
C39 C38 C37 121.0(4) . . ?
C38 C39 C40 122.0(4) . . ?
O4 C40 C31 122.2(4) . . ?
O4 C40 C39 118.9(3) . . ?
C31 C40 C39 118.9(4) . . ?
O5 C41 C42 118.7(5) . . ?
O5 C41 C50 122.3(4) . . ?
C50 C41 C42 119.0(5) . . ?
C43 C42 C41 121.5(6) . . ?
C42 C43 C44 121.2(5) . . ?
C45 C44 C43 122.2(6) . . ?
C49 C44 C43 118.1(5) . . ?
C49 C44 C45 119.6(7) . . ?
C46 C45 C44 121.5(7) . . ?
C45 C46 C47 119.5(5) . . ?
C48 C47 C46 120.7(7) . . ?
C47 C48 C49 121.1(6) . . ?
C44 C49 C48 117.6(5) . . ?
C44 C49 C50 119.9(5) . . ?
C48 C49 C50 122.5(4) . . ?
C41 C50 C49 120.2(4) . . ?
C41 C50 C51 120.5(3) . . ?
C49 C50 C51 119.3(4) . . ?
C52 C51 C50 121.6(3) . . ?
C60 C51 C50 118.5(3) . . ?
C60 C51 C52 119.9(3) . . ?
C53 C52 C51 122.0(4) . . ?
C57 C52 C51 120.6(3) . . ?
C57 C52 C53 117.4(4) . . ?
C54 C53 C52 120.8(4) . . ?
C53 C54 C55 121.0(4) . . ?
C56 C55 C54 120.0(4) . . ?
C55 C56 C57 120.7(4) . . ?
C56 C57 C52 120.2(4) . . ?
C56 C57 C58 121.9(4) . . ?
C58 C57 C52 117.9(3) . . ?
C59 C58 C57 121.5(4) . . ?
C58 C59 C60 121.3(4) . . ?
O6 C60 C51 122.7(3) . . ?
O6 C60 C59 118.7(3) . . ?
C51 C60 C59 118.7(3) . . ?
C69 N1 C61 122.9(4) . . ?
C63 N2 C64 117.1(4) . . ?
C69 N2 C63 121.5(4) . . ?
C69 N2 C64 121.3(5) . . ?
N1 C61 C62 108.9(5) . . ?
C63 C62 C61 108.9(5) . . ?
N2 C63 C62 110.8(5) . . ?
N2 C64 C65 114.4(5) . . ?
C66 C65 C64 114.0(5) . . ?
C65 C66 C67 114.4(6) . . ?
C66 C67 C68 113.0(5) . . ?
C69 C68 C67 113.3(5) . . ?
N1 C69 N2 120.9(5) . . ?
N1 C69 C68 118.3(4) . . ?
N2 C69 C68 120.8(5) . . ?
C78 N3 C70 121.6(4) . . ?
C72 N4 C73 117.6(5) . . ?
C78 N4 C72 121.2(5) . . ?
C78 N4 C73 121.1(5) . . ?
N3 C70 C71 109.9(4) . . ?
C72 C71 C70 116.0(5) . . ?
C71 C72 N4 111.3(5) . . ?
N4 C73 C74 111.9(6) . . ?
C73 C74 C75 115.6(6) . . ?
C76 C75 C74 116.6(6) . . ?
C75 C76 C77 116.3(6) . . ?
C78 C77 C76 109.9(4) . . ?
N3 C78 N4 123.4(4) . . ?
N3 C78 C77 117.2(4) . . ?
N4 C78 C77 119.2(4) . . ?
C87 N5 C79 122.5(3) . . ?
C81 N6 C82 116.9(3) . . ?
C87 N6 C81 121.1(3) . . ?
C87 N6 C82 121.9(4) . . ?
N5 C79 C80 108.4(3) . . ?
C79 C80 C81 109.3(3) . . ?
N6 C81 C80 110.8(3) . . ?
N6 C82 C83 113.8(4) . . ?
C82 C83 C84 112.7(4) . . ?
C85 C84 C83 114.5(4) . . ?
C84 C85 C86 114.7(4) . . ?
C87 C86 C85 112.3(4) . . ?
N5 C87 N6 122.6(4) . . ?
N5 C87 C86 117.7(4) . . ?
N6 C87 C86 119.7(4) . . ?
C90 C89 C88 119.9(7) . . ?
C94 C89 C88 123.3(9) . . ?
C94 C89 C90 116.8(8) . . ?
C91 C90 C89 119.8(8) . . ?
C90 C91 C92 122.3(10) . . ?
C93 C92 C91 120.0(11) . . ?
C92 C93 C94 118.5(8) . . ?
C89 C94 C93 122.6(9) . . ?
C3' C2' C1' 121(2) . . ?
C7' C2' C1' 121(2) . . ?
C7' C2' C3' 118.1(19) . . ?
C4' C3' C2' 118.3(18) . . ?
C5' C4' C3' 122.5(18) . . ?
C6' C5' C4' 117.5(16) . . ?
C5' C6' C7' 121.7(18) . . ?
C2' C7' C6' 122(2) . . ?
C3" C2" C1" 121(2) . . ?
C7" C2" C1" 122(2) . . ?
C7" C2" C3" 117.0(17) . . ?
C4" C3" C2" 120.5(16) . . ?
C3" C4" C5" 121(2) . . ?
C6" C5" C4" 118.3(18) . . ?
C5" C6" C7" 121.1(18) . . ?
C2" C7" C6" 122(2) . . ?
####################################################################### 
# 
# 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_4528
_database_code_depnum_ccdc_archive 'CCDC 1850922'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 1-La

_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C60 H36 La O6, 3(C9 H17 N2)'
_chemical_formula_sum            'C87 H87 La N6 O6'
_chemical_formula_weight         1451.53
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   19.8683(7)
_cell_length_b                   20.0320(7)
_cell_length_c                   21.0550(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8379.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            147191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                14751
_reflns_number_total             19312
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX2 v2014.11-0'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 5685 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         19312
_refine_ls_number_restraints     1009
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1483P)²+9.9317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2499
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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 0.30686(3) 0.67686(3) 0.80969(3) 0.06473(19) Uani 1 1 d . U . . .
O1 O 0.3417(3) 0.7480(3) 0.7226(3) 0.0596(13) Uani 1 1 d . U . . .
O2 O 0.3958(4) 0.6159(4) 0.7642(3) 0.082(2) Uani 1 1 d . U . . .
O3 O 0.2127(3) 0.6462(3) 0.7439(3) 0.0600(13) Uani 1 1 d . U . . .
O4 O 0.2539(3) 0.5864(3) 0.8636(3) 0.0655(15) Uani 1 1 d . U . . .
O5 O 0.2387(3) 0.7675(3) 0.8473(3) 0.0607(14) Uani 1 1 d . U . . .
O6 O 0.3684(4) 0.7196(4) 0.8979(4) 0.0792(19) Uani 1 1 d . U . . .
C1 C 0.3419(2) 0.7220(2) 0.66320(19) 0.0547(17) Uani 1 1 d . U . . .
C2 C 0.2871(2) 0.7394(2) 0.6256(2) 0.0610(19) Uani 1 1 d G U . . .
H2 H 0.255610 0.771565 0.640372 0.081 Uiso 1 1 calc R . . . .
C3 C 0.2784(2) 0.7098(2) 0.5665(2) 0.0608(18) Uani 1 1 d G U . . .
H3 H 0.241004 0.721699 0.540796 0.081 Uiso 1 1 calc R . . . .
C4 C 0.32452(17) 0.66278(18) 0.54493(16) 0.065(2) Uani 1 1 d G U . . .
C5 C 0.3159(3) 0.6332(3) 0.48578(18) 0.077(2) Uani 1 1 d G U . . .
H5 H 0.278421 0.645083 0.460094 0.103 Uiso 1 1 calc R . . . .
C6 C 0.3619(3) 0.5861(3) 0.4642(2) 0.090(3) Uani 1 1 d G U . . .
H6 H 0.356022 0.565914 0.423805 0.119 Uiso 1 1 calc R . . . .
C7 C 0.4167(3) 0.5687(3) 0.5018(2) 0.079(3) Uani 1 1 d G U . . .
H7 H 0.448212 0.536571 0.487100 0.105 Uiso 1 1 calc R . . . .
C8 C 0.4254(2) 0.5983(3) 0.5610(2) 0.069(2) Uani 1 1 d G U . . .
H8 H 0.462818 0.586429 0.586647 0.092 Uiso 1 1 calc R . . . .
C9 C 0.37930(16) 0.64536(18) 0.58251(16) 0.0613(18) Uani 1 1 d G U . . .
C10 C 0.3880(2) 0.6750(2) 0.64165(18) 0.0584(17) Uani 1 1 d G U . . .
C11 C 0.45488(19) 0.6729(3) 0.6803(3) 0.076(2) Uani 1 1 d . U . . .
C12 C 0.51577(19) 0.6987(3) 0.6589(3) 0.098(3) Uani 1 1 d G U . . .
C13 C 0.5190(3) 0.7311(4) 0.6007(3) 0.118(4) Uani 1 1 d G U . . .
H13 H 0.479662 0.735773 0.575494 0.156 Uiso 1 1 calc R . . . .
C14 C 0.5799(4) 0.7569(4) 0.5793(4) 0.135(5) Uani 1 1 d G U . . .
H14 H 0.582180 0.779033 0.539474 0.179 Uiso 1 1 calc R . . . .
C15 C 0.6376(3) 0.7501(4) 0.6162(5) 0.162(6) Uani 1 1 d G U . . .
H15 H 0.679189 0.767676 0.601567 0.216 Uiso 1 1 calc R . . . .
C16 C 0.6343(2) 0.7176(4) 0.6744(5) 0.158(5) Uani 1 1 d G U . . .
H16 H 0.673685 0.713031 0.699631 0.210 Uiso 1 1 calc R . . . .
C17 C 0.57340(18) 0.6919(3) 0.6958(4) 0.129(4) Uani 1 1 d G U . . .
C18 C 0.5701(3) 0.6595(4) 0.7541(4) 0.141(5) Uani 1 1 d G U . . .
H18 H 0.609518 0.654846 0.779297 0.187 Uiso 1 1 calc R . . . .
C19 C 0.5092(3) 0.6337(4) 0.7755(3) 0.121(4) Uani 1 1 d G U . . .
H19 H 0.507009 0.611541 0.815292 0.161 Uiso 1 1 calc R . . . .
C20 C 0.4516(3) 0.6405(3) 0.7386(3) 0.089(3) Uani 1 1 d G U . . .
C21 C 0.1499(2) 0.6440(2) 0.7691(2) 0.0589(18) Uani 1 1 d . U . . .
C22 C 0.1110(3) 0.7011(2) 0.7616(2) 0.064(2) Uani 1 1 d G U . . .
H22 H 0.128277 0.738116 0.738477 0.086 Uiso 1 1 calc R . . . .
C23 C 0.0469(2) 0.70413(19) 0.7877(3) 0.077(3) Uani 1 1 d G U . . .
H23 H 0.020285 0.743164 0.782538 0.102 Uiso 1 1 calc R . . . .
C24 C 0.02164(19) 0.65003(19) 0.8215(2) 0.069(2) Uani 1 1 d G U . . .
C25 C -0.0425(2) 0.6530(3) 0.8477(3) 0.090(3) Uani 1 1 d G U . . .
H25 H -0.069092 0.692078 0.842518 0.119 Uiso 1 1 calc R . . . .
C26 C -0.0678(2) 0.5989(3) 0.8815(3) 0.091(3) Uani 1 1 d G U . . .
H26 H -0.111600 0.600981 0.899373 0.121 Uiso 1 1 calc R . . . .
C27 C -0.0288(3) 0.5418(3) 0.8891(3) 0.090(3) Uani 1 1 d G U . . .
H27 H -0.046093 0.504853 0.912193 0.120 Uiso 1 1 calc R . . . .
C28 C 0.0353(3) 0.5388(2) 0.8629(3) 0.081(3) Uani 1 1 d G U . . .
H28 H 0.061908 0.499786 0.868110 0.107 Uiso 1 1 calc R . . . .
C29 C 0.06055(19) 0.59293(17) 0.82912(18) 0.065(2) Uani 1 1 d G U . . .
C30 C 0.1247(2) 0.5899(2) 0.8029(2) 0.0595(18) Uani 1 1 d G U . . .
C31 C 0.1696(3) 0.52618(17) 0.8038(2) 0.0588(17) Uani 1 1 d . U . . .
C32 C 0.1501(3) 0.46609(19) 0.7764(2) 0.081(2) Uani 1 1 d G U . . .
C33 C 0.0902(3) 0.4623(3) 0.7424(3) 0.105(3) Uani 1 1 d G U . . .
H33 H 0.062604 0.500772 0.737964 0.139 Uiso 1 1 calc R . . . .
C34 C 0.0706(4) 0.4022(4) 0.7150(3) 0.137(5) Uani 1 1 d G U . . .
H34 H 0.029692 0.399623 0.691828 0.183 Uiso 1 1 calc R . . . .
C35 C 0.1109(5) 0.3459(3) 0.7216(3) 0.154(6) Uani 1 1 d G U . . .
H35 H 0.097554 0.304872 0.702891 0.205 Uiso 1 1 calc R . . . .
C36 C 0.1708(4) 0.34972(19) 0.7556(3) 0.132(4) Uani 1 1 d G U . . .
H36 H 0.198309 0.311238 0.760124 0.176 Uiso 1 1 calc R . . . .
C37 C 0.1904(3) 0.40980(16) 0.7830(2) 0.108(3) Uani 1 1 d G U . . .
C38 C 0.2502(3) 0.4136(2) 0.8169(3) 0.107(3) Uani 1 1 d G U . . .
H38 H 0.277775 0.375122 0.821424 0.142 Uiso 1 1 calc R . . . .
C39 C 0.2698(3) 0.4737(3) 0.8443(3) 0.084(3) Uani 1 1 d G U . . .
H39 H 0.310703 0.476255 0.867551 0.112 Uiso 1 1 calc R . . . .
C40 C 0.2295(3) 0.5300(2) 0.8378(2) 0.0630(19) Uani 1 1 d G U . . .
C41 C 0.2665(3) 0.8292(2) 0.8499(2) 0.0555(16) Uani 1 1 d . U . . .
C42 C 0.2551(3) 0.8709(3) 0.7982(2) 0.069(2) Uani 1 1 d G U . . .
H42 H 0.226546 0.856794 0.764662 0.092 Uiso 1 1 calc R . . . .
C43 C 0.2855(3) 0.9334(3) 0.7958(2) 0.074(2) Uani 1 1 d G U . . .
H43 H 0.277722 0.961912 0.760475 0.098 Uiso 1 1 calc R . . . .
C44 C 0.3274(2) 0.9541(2) 0.8449(2) 0.081(3) Uani 1 1 d G U . . .
C45 C 0.3578(4) 1.0165(2) 0.8424(3) 0.114(5) Uani 1 1 d G U . . .
H45 H 0.349991 1.045034 0.807101 0.151 Uiso 1 1 calc R . . . .
C46 C 0.3996(4) 1.0372(3) 0.8915(4) 0.128(5) Uani 1 1 d G U . . .
H46 H 0.420372 1.079866 0.889809 0.170 Uiso 1 1 calc R . . . .
C47 C 0.4110(4) 0.9954(3) 0.9431(3) 0.120(5) Uani 1 1 d G U . . .
H47 H 0.439648 1.009544 0.976665 0.159 Uiso 1 1 calc R . . . .
C48 C 0.3806(3) 0.9330(3) 0.9456(2) 0.088(3) Uani 1 1 d G U . . .
H48 H 0.388412 0.904457 0.980881 0.117 Uiso 1 1 calc R . . . .
C49 C 0.3388(2) 0.91232(19) 0.89649(18) 0.067(2) Uani 1 1 d G U . . .
C50 C 0.3084(3) 0.8499(2) 0.8990(2) 0.0572(16) Uani 1 1 d G U . . .
C51 C 0.3113(3) 0.8040(2) 0.95931(17) 0.0591(17) Uani 1 1 d . U . . .
C52 C 0.2861(2) 0.8241(2) 1.01791(17) 0.071(2) Uani 1 1 d G U . . .
C53 C 0.2571(3) 0.8868(3) 1.0246(3) 0.091(3) Uani 1 1 d G U . . .
H53 H 0.254470 0.916013 0.989152 0.121 Uiso 1 1 calc R . . . .
C54 C 0.2320(3) 0.9068(4) 1.0832(3) 0.118(4) Uani 1 1 d G U . . .
H54 H 0.212121 0.949702 1.087791 0.158 Uiso 1 1 calc R . . . .
C55 C 0.2359(4) 0.8641(4) 1.1351(3) 0.126(5) Uani 1 1 d G U . . .
H55 H 0.218681 0.877777 1.175137 0.167 Uiso 1 1 calc R . . . .
C56 C 0.2649(4) 0.8014(4) 1.12838(18) 0.114(4) Uani 1 1 d G U . . .
H56 H 0.267532 0.772154 1.163850 0.151 Uiso 1 1 calc R . . . .
C57 C 0.2900(2) 0.7813(3) 1.06979(17) 0.088(3) Uani 1 1 d G U . . .
C58 C 0.3190(3) 0.7186(3) 1.0631(2) 0.096(3) Uani 1 1 d G U . . .
H58 H 0.321688 0.689385 1.098531 0.128 Uiso 1 1 calc R . . . .
C59 C 0.3442(3) 0.6986(2) 1.0045(3) 0.094(3) Uani 1 1 d G U . . .
H59 H 0.364022 0.655709 0.999918 0.125 Uiso 1 1 calc R . . . .
C60 C 0.3403(3) 0.7413(3) 0.9526(2) 0.069(2) Uani 1 1 d G U . . .
N1 N 0.2395(4) 0.5581(4) 0.6530(4) 0.072(2) Uani 1 1 d D U . . .
H1 H 0.232725 0.589857 0.681132 0.095 Uiso 1 1 calc R . . . .
N2 N 0.2126(5) 0.5121(4) 0.5577(4) 0.091(3) Uani 1 1 d D U . . .
C61 C 0.1715(8) 0.5141(8) 0.5009(6) 0.128(4) Uani 1 1 d D U . . .
H61a H 0.191559 0.484288 0.468478 0.170 Uiso 1 1 calc R . . . .
H61b H 0.171762 0.560036 0.483628 0.170 Uiso 1 1 calc R . . . .
C62 C 0.0991(8) 0.4928(8) 0.5128(10) 0.155(6) Uani 1 1 d D U . . .
H62a H 0.097887 0.458257 0.546391 0.206 Uiso 1 1 calc R . . . .
H62b H 0.079922 0.473369 0.473546 0.206 Uiso 1 1 calc R . . . .
C63 C 0.0571(10) 0.5531(9) 0.5333(9) 0.159(6) Uani 1 1 d D U . . .
H63a H 0.060928 0.588282 0.500537 0.211 Uiso 1 1 calc R . . . .
H63b H 0.009263 0.539592 0.535817 0.211 Uiso 1 1 calc R . . . .
C64 C 0.0782(7) 0.5817(8) 0.5966(8) 0.126(5) Uani 1 1 d D U . . .
H64a H 0.074708 0.546335 0.629305 0.167 Uiso 1 1 calc R . . . .
H64b H 0.046500 0.617753 0.608424 0.167 Uiso 1 1 calc R . . . .
C65 C 0.1491(5) 0.6095(5) 0.5975(6) 0.084(3) Uani 1 1 d D U . . .
H65a H 0.156231 0.635790 0.558214 0.111 Uiso 1 1 calc R . . . .
H65b H 0.153348 0.640520 0.633890 0.111 Uiso 1 1 calc R . . . .
C66 C 0.2037(5) 0.5580(4) 0.6022(4) 0.076(2) Uani 1 1 d D U . . .
C67 C 0.2903(6) 0.5086(4) 0.6660(5) 0.079(3) Uani 1 1 d D U . . .
H67a H 0.292514 0.500473 0.712296 0.104 Uiso 1 1 calc R . . . .
H67b H 0.334722 0.525637 0.652083 0.104 Uiso 1 1 calc R . . . .
C68 C 0.2758(8) 0.4444(5) 0.6326(5) 0.091(3) Uani 1 1 d D U . . .
H68a H 0.235657 0.422889 0.651492 0.121 Uiso 1 1 calc R . . . .
H68b H 0.314462 0.413622 0.637038 0.121 Uiso 1 1 calc R . . . .
C69 C 0.2634(7) 0.4595(5) 0.5635(5) 0.092(3) Uani 1 1 d D U . . .
H69a H 0.305797 0.474044 0.543173 0.123 Uiso 1 1 calc R . . . .
H69b H 0.247540 0.418644 0.541612 0.123 Uiso 1 1 calc R . . . .
N3 N 0.1248(9) 0.8134(7) 0.9115(7) 0.197(6) Uani 1 1 d D U . . .
H3A H 0.153869 0.801577 0.882058 0.262 Uiso 1 1 calc R . . . .
N4 N 0.0653(5) 0.7879(6) 1.0001(6) 0.165(5) Uani 1 1 d D U . . .
C70 C 0.0426(9) 0.7502(8) 1.0524(7) 0.176(7) Uani 1 1 d D U . . .
H70a H 0.013640 0.778565 1.079516 0.234 Uiso 1 1 calc R . . . .
H70b H 0.081820 0.736026 1.078142 0.234 Uiso 1 1 calc R . . . .
C71 C 0.0033(9) 0.6889(10) 1.0321(15) 0.175(7) Uani 1 1 d D U . . .
H71a H -0.021360 0.697241 0.992018 0.233 Uiso 1 1 calc R . . . .
H71b H -0.029160 0.675274 1.065321 0.233 Uiso 1 1 calc R . . . .
C72 C 0.0574(9) 0.6363(11) 1.0230(12) 0.175(7) Uani 1 1 d D U . . .
H72a H 0.081702 0.631620 1.063776 0.232 Uiso 1 1 calc R . . . .
H72b H 0.034521 0.593277 1.014772 0.232 Uiso 1 1 calc R . . . .
C73 C 0.1089(9) 0.6458(7) 0.9722(13) 0.177(7) Uani 1 1 d D U . . .
H73a H 0.085984 0.634841 0.931700 0.235 Uiso 1 1 calc R . . . .
H73b H 0.142952 0.610464 0.978935 0.235 Uiso 1 1 calc R . . . .
C74 C 0.1486(6) 0.7103(6) 0.9596(11) 0.181(6) Uani 1 1 d D U . . .
H74a H 0.182517 0.715705 0.993667 0.241 Uiso 1 1 calc R . . . .
H74b H 0.173116 0.705384 0.918981 0.241 Uiso 1 1 calc R . . . .
C75 C 0.1074(7) 0.7716(7) 0.9566(8) 0.170(6) Uani 1 1 d D U . . .
C76 C 0.0957(11) 0.8784(10) 0.9113(11) 0.191(7) Uani 1 1 d D U . . .
H76a H 0.062900 0.876965 0.875914 0.254 Uiso 1 1 calc R . . . .
H76b H 0.132619 0.907736 0.896317 0.254 Uiso 1 1 calc R . . . .
C77 C 0.0611(12) 0.9189(10) 0.9613(12) 0.173 Uani 1 1 d D U . . .
H77a H 0.024914 0.947725 0.944218 0.231 Uiso 1 1 calc R . . . .
H77b H 0.092652 0.945450 0.987575 0.231 Uiso 1 1 calc R . . . .
C78 C 0.0345(9) 0.8570(7) 0.9954(11) 0.182(7) Uani 1 1 d D U . . .
H78a H 0.027495 0.871237 1.039970 0.242 Uiso 1 1 calc R . . . .
H78b H -0.011042 0.849635 0.977645 0.242 Uiso 1 1 calc R . . . .
N5 N 0.3957(6) 0.8747(7) 0.6828(7) 0.125(4) Uani 1 1 d D U . . .
H5a H 0.358422 0.855601 0.696224 0.167 Uiso 1 1 calc R . . . .
N6 N 0.4912(7) 0.9333(6) 0.7064(8) 0.144(4) Uani 1 1 d D U . . .
C79 C 0.5482(9) 0.9578(11) 0.7395(11) 0.193(7) Uani 1 1 d D U . . .
H79a H 0.534729 0.988766 0.773827 0.257 Uiso 1 1 calc R . . . .
H79b H 0.579457 0.981087 0.710325 0.257 Uiso 1 1 calc R . . . .
C80 C 0.5796(14) 0.8956(12) 0.7660(13) 0.208(8) Uani 1 1 d D U . . .
H80a H 0.598233 0.875931 0.726592 0.277 Uiso 1 1 calc R . . . .
H80b H 0.619208 0.915108 0.787630 0.277 Uiso 1 1 calc R . . . .
C81 C 0.5700(10) 0.8337(12) 0.8049(11) 0.171(6) Uani 1 1 d D U . . .
H81a H 0.583758 0.842358 0.849323 0.227 Uiso 1 1 calc R . . . .
H81b H 0.598663 0.797434 0.787892 0.227 Uiso 1 1 calc R . . . .
C82 C 0.4969(9) 0.8122(12) 0.8033(10) 0.158(6) Uani 1 1 d D U . . .
H82a H 0.498895 0.762813 0.803056 0.210 Uiso 1 1 calc R . . . .
H82b H 0.479433 0.824499 0.845779 0.210 Uiso 1 1 calc R . . . .
C83 C 0.4411(10) 0.8284(10) 0.7595(10) 0.156(6) Uani 1 1 d D U . . .
H83a H 0.434977 0.789869 0.730643 0.207 Uiso 1 1 calc R . . . .
H83b H 0.399516 0.832408 0.785063 0.207 Uiso 1 1 calc R . . . .
C84 C 0.4464(6) 0.8879(7) 0.7205(7) 0.111(4) Uani 1 1 d D U . . .
C85 C 0.4061(13) 0.8942(11) 0.6162(9) 0.167(6) Uani 1 1 d D U . . .
H85a H 0.362199 0.894934 0.594080 0.223 Uiso 1 1 calc R . . . .
H85b H 0.434928 0.860569 0.595090 0.223 Uiso 1 1 calc R . . . .
C86 C 0.4387(12) 0.9617(13) 0.6106(14) 0.194(7) Uani 1 1 d D U . . .
H86a H 0.407312 0.995851 0.627370 0.258 Uiso 1 1 calc R . . . .
H86b H 0.446196 0.971626 0.565033 0.258 Uiso 1 1 calc R . . . .
C87 C 0.5046(12) 0.9675(15) 0.6452(10) 0.188(7) Uani 1 1 d D U . . .
H87a H 0.541203 0.945025 0.621447 0.250 Uiso 1 1 calc R . . . .
H87b H 0.517001 1.014827 0.652016 0.250 Uiso 1 1 calc R . . . .


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 O1 2.423(7) . ?
La1 O2 2.351(7) . ?
La1 O3 2.408(6) . ?
La1 O4 2.383(7) . ?
La1 O5 2.400(6) . ?
La1 O6 2.382(7) . ?
O1 C1 1.354(7) . ?
O2 C20 1.327(11) . ?
O3 C21 1.355(7) . ?
O4 C40 1.345(8) . ?
O5 C41 1.355(7) . ?
O6 C60 1.353(9) . ?
C1 C2 1.3898 . ?
C1 C10 1.3901 . ?
C2 C3 1.3903 . ?
C3 C4 1.3898 . ?
C4 C5 1.3900 . ?
C4 C9 1.3901 . ?
C5 C6 1.3901 . ?
C6 C7 1.3902 . ?
C7 C8 1.3899 . ?
C8 C9 1.3900 . ?
C9 C10 1.3898 . ?
C10 C11 1.560(5) . ?
C11 C12 1.3898 . ?
C11 C20 1.3902 . ?
C12 C13 1.3900 . ?
C12 C17 1.3901 . ?
C13 C14 1.3899 . ?
C14 C15 1.3900 . ?
C15 C16 1.3896 . ?
C16 C17 1.3901 . ?
C17 C18 1.3900 . ?
C18 C19 1.3899 . ?
C19 C20 1.3899 . ?
C21 C22 1.3901 . ?
C21 C30 1.3900 . ?
C22 C23 1.3898 . ?
C23 C24 1.3899 . ?
C24 C25 1.3900 . ?
C24 C29 1.3899 . ?
C25 C26 1.3902 . ?
C26 C27 1.3899 . ?
C27 C28 1.3901 . ?
C28 C29 1.3902 . ?
C29 C30 1.3902 . ?
C30 C31 1.558(5) . ?
C31 C32 1.3902 . ?
C31 C40 1.3902 . ?
C32 C33 1.3902 . ?
C32 C37 1.3899 . ?
C33 C34 1.3902 . ?
C34 C35 1.3898 . ?
C35 C36 1.3901 . ?
C36 C37 1.3898 . ?
C37 C38 1.3900 . ?
C38 C39 1.3901 . ?
C39 C40 1.3899 . ?
C41 C42 1.3900 . ?
C41 C50 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3902 . ?
C44 C49 1.3900 . ?
C45 C46 1.3899 . ?
C46 C47 1.3899 . ?
C47 C48 1.3900 . ?
C48 C49 1.3898 . ?
C49 C50 1.3902 . ?
C50 C51 1.568(5) . ?
C51 C52 1.3902 . ?
C51 C60 1.3899 . ?
C52 C53 1.3899 . ?
C52 C57 1.3900 . ?
C53 C54 1.3902 . ?
C54 C55 1.3899 . ?
C55 C56 1.3900 . ?
C56 C57 1.3902 . ?
C57 C58 1.3899 . ?
C58 C59 1.3897 . ?
C59 C60 1.3899 . ?
N1 C66 1.283(10) . ?
N1 C67 1.442(10) . ?
N2 C61 1.449(11) . ?
N2 C66 1.326(9) . ?
N2 C69 1.463(11) . ?
C61 C62 1.521(13) . ?
C62 C63 1.529(13) . ?
C63 C64 1.511(12) . ?
C64 C65 1.515(12) . ?
C65 C66 1.500(11) . ?
C67 C68 1.492(10) . ?
C68 C69 1.506(11) . ?
N3 C75 1.312(11) . ?
N3 C76 1.425(13) . ?
N4 C70 1.409(10) . ?
N4 C75 1.283(10) . ?
N4 C78 1.517(11) . ?
C70 C71 1.516(13) . ?
C71 C72 1.518(13) . ?
C72 C73 1.491(13) . ?
C73 C74 1.537(11) . ?
C74 C75 1.477(11) . ?
C76 C77 1.498(13) . ?
C77 C78 1.529(13) . ?
N5 C84 1.310(11) . ?
N5 C85 1.470(13) . ?
N6 C79 1.416(13) . ?
N6 C84 1.306(11) . ?
N6 C87 1.484(13) . ?
C79 C80 1.500(13) . ?
C80 C81 1.500(13) . ?
C81 C82 1.514(13) . ?
C82 C83 1.479(13) . ?
C83 C84 1.450(12) . ?
C85 C86 1.504(13) . ?
C86 C87 1.504(13) . ?

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 La1 O1 77.4(3) . . ?
O2 La1 O3 102.6(2) . . ?
O2 La1 O4 97.5(3) . . ?
O2 La1 O5 162.1(3) . . ?
O2 La1 O6 96.8(3) . . ?
O3 La1 O1 86.35(19) . . ?
O4 La1 O1 159.0(2) . . ?
O4 La1 O3 74.7(2) . . ?
O4 La1 O5 99.7(2) . . ?
O5 La1 O1 88.0(2) . . ?
O5 La1 O3 86.8(2) . . ?
O6 La1 O1 103.4(3) . . ?
O6 La1 O3 159.9(3) . . ?
O6 La1 O4 97.4(3) . . ?
O6 La1 O5 76.2(2) . . ?
C1 O1 La1 118.3(4) . . ?
C20 O2 La1 126.9(6) . . ?
C21 O3 La1 119.9(4) . . ?
C40 O4 La1 127.3(4) . . ?
C41 O5 La1 118.2(4) . . ?
C60 O6 La1 124.6(5) . . ?
O1 C1 C2 115.2(4) . . ?
O1 C1 C10 124.3(4) . . ?
C2 C1 C10 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C9 120.0 . . ?
C5 C4 C9 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C4 120.0 . . ?
C10 C9 C4 120.0 . . ?
C10 C9 C8 120.0 . . ?
C1 C10 C11 114.1(3) . . ?
C9 C10 C1 120.0 . . ?
C9 C10 C11 124.2(3) . . ?
C12 C11 C10 124.3(3) . . ?
C12 C11 C20 120.0 . . ?
C20 C11 C10 115.7(4) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C17 120.0 . . ?
C13 C12 C17 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C18 C17 C12 120.0 . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
O2 C20 C11 124.8(5) . . ?
O2 C20 C19 115.1(5) . . ?
C19 C20 C11 120.0 . . ?
O3 C21 C22 116.1(4) . . ?
O3 C21 C30 123.9(4) . . ?
C30 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C29 120.0 . . ?
C29 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C24 C29 C30 120.0 . . ?
C30 C29 C28 120.0 . . ?
C21 C30 C29 120.0 . . ?
C21 C30 C31 116.0(3) . . ?
C29 C30 C31 123.8(3) . . ?
C32 C31 C30 123.0(3) . . ?
C32 C31 C40 120.0 . . ?
C40 C31 C30 116.8(3) . . ?
C31 C32 C33 120.0 . . ?
C37 C32 C31 120.0 . . ?
C37 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C32 C37 C38 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
O4 C40 C31 124.2(4) . . ?
O4 C40 C39 115.8(4) . . ?
C39 C40 C31 120.0 . . ?
O5 C41 C42 116.8(4) . . ?
O5 C41 C50 123.1(4) . . ?
C42 C41 C50 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C49 120.0 . . ?
C49 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C44 C49 C50 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C50 120.0 . . ?
C41 C50 C49 120.0 . . ?
C41 C50 C51 116.8(3) . . ?
C49 C50 C51 122.8(3) . . ?
C52 C51 C50 122.5(3) . . ?
C60 C51 C50 117.5(3) . . ?
C60 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C57 120.0 . . ?
C57 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C52 C57 C56 120.0 . . ?
C58 C57 C52 120.0 . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
O6 C60 C51 123.3(5) . . ?
O6 C60 C59 116.7(5) . . ?
C59 C60 C51 120.0 . . ?
C66 N1 C67 123.0(8) . . ?
C61 N2 C69 118.5(10) . . ?
C66 N2 C61 119.3(11) . . ?
C66 N2 C69 122.2(9) . . ?
N2 C61 C62 112.9(11) . . ?
C61 C62 C63 110.0(15) . . ?
C64 C63 C62 113.4(15) . . ?
C63 C64 C65 114.1(14) . . ?
C66 C65 C64 114.8(10) . . ?
N1 C66 N2 121.0(9) . . ?
N1 C66 C65 117.1(8) . . ?
N2 C66 C65 121.8(9) . . ?
N1 C67 C68 111.6(10) . . ?
C67 C68 C69 108.3(9) . . ?
N2 C69 C68 109.8(9) . . ?
C75 N3 C76 118.7(17) . . ?
C70 N4 C78 114.2(8) . . ?
C75 N4 C70 129.1(10) . . ?
C75 N4 C78 116.6(12) . . ?
N4 C70 C71 112.2(15) . . ?
C70 C71 C72 103.5(16) . . ?
C73 C72 C71 119.2(19) . . ?
C72 C73 C74 125.6(18) . . ?
C75 C74 C73 115.0(9) . . ?
N3 C75 C74 114.6(10) . . ?
N4 C75 N3 121.8(12) . . ?
N4 C75 C74 122.7(10) . . ?
N3 C76 C77 133(2) . . ?
C76 C77 C78 92.9(17) . . ?
N4 C78 C77 129.2(15) . . ?
C84 N5 C85 114.5(16) . . ?
C79 N6 C87 97.1(15) . . ?
C84 N6 C79 132.4(17) . . ?
C84 N6 C87 129.8(17) . . ?
N6 C79 C80 103.1(16) . . ?
C81 C80 C79 147(3) . . ?
C80 C81 C82 110(2) . . ?
C83 C82 C81 132(2) . . ?
C84 C83 C82 118.7(18) . . ?
N5 C84 C83 96.9(13) . . ?
N6 C84 N5 121.9(15) . . ?
N6 C84 C83 138.5(16) . . ?
N5 C85 C86 112.1(19) . . ?
C85 C86 C87 114(2) . . ?
N6 C87 C86 103.2(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O3 0.88 1.78 2.659(10) 172.4 . yes
N3 H3A O5 0.88 1.96 2.792(18) 157.1 . yes
N5 H5a O1 0.88 2.25 2.880(17) 128.3 . yes

# SQUEEZE RESULTS (Version = 110917)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.239 0.911 1793 480 ' '
_platon_squeeze_void_probe_radius 1.20

