# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_X_SQ
_database_code_depnum_ccdc_archive 'CCDC 2259919'
loop_
_audit_author_name
_audit_author_address
'zhaofeng wu'
;Fujian Institute of Research on the Structure of Matter, CAS, PR China
China
;
_audit_update_record             
;
2023-04-30 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H66 Cu4 I4 K N13 O24 Sr4'
_chemical_formula_weight         2600.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

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

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

_cell_length_a                   7.4129(3)
_cell_length_b                   22.8345(9)
_cell_length_c                   26.8477(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4544.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7498
_cell_measurement_theta_min      2.4620
_cell_measurement_theta_max      73.1340

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    15.658
_shelx_estimated_absorpt_T_min   0.146
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22707
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         73.445
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4569
_reflns_number_gt                3846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+20.0486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4569
_refine_ls_number_parameters     340
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.75046(6) 0.02416(2) 0.23138(2) 0.02234(15) Uani 1 1 d . . . . .
Cu1 Cu 0.01241(12) 0.23293(4) 0.45101(3) 0.0254(2) Uani 1 1 d . . . . .
I1 I -0.19501(7) 0.15836(2) 0.500000 0.02469(15) Uani 1 2 d S T P . .
I2 I 0.23985(9) 0.30060(3) 0.5051(3) 0.0211(8) Uani 0.5 1 d . . P . .
O1 O 0.6690(7) 0.0999(3) 0.3002(3) 0.077(2) Uani 1 1 d . . . . .
O2 O 0.4283(6) 0.0610(2) 0.26622(17) 0.0329(10) Uani 1 1 d . . . . .
O3 O 1.0693(6) 0.0601(2) 0.2000(2) 0.0486(15) Uani 1 1 d D . . . .
O4 O 0.8298(9) 0.1069(3) 0.1734(3) 0.0339(14) Uani 0.575(8) 1 d D . P A 1
O4B O 0.8906(13) 0.1343(4) 0.2050(4) 0.0339(14) Uani 0.425(8) 1 d D . P A 2
N1 N 0.1659(7) 0.1849(2) 0.40258(18) 0.0252(10) Uani 1 1 d . . . . .
N2 N 1.3526(7) 0.2124(2) 0.08996(18) 0.0266(11) Uani 1 1 d . . . . .
C1 C 0.5032(9) 0.0931(3) 0.2973(3) 0.0337(15) Uani 1 1 d . . . . .
C2 C 0.3837(9) 0.1262(3) 0.3342(2) 0.0299(13) Uani 1 1 d . . . . .
C3 C 0.4560(10) 0.1489(4) 0.3771(3) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.581181 0.145071 0.383933 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3431(9) 0.1776(3) 0.4104(3) 0.0420(18) Uani 1 1 d . . . . .
H4A H 0.393991 0.192872 0.440133 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0993(9) 0.1612(3) 0.3609(3) 0.0388(16) Uani 1 1 d . . . . .
H5A H -0.026641 0.164466 0.354965 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2030(9) 0.1325(3) 0.3260(3) 0.0351(15) Uani 1 1 d . . . . .
H6A H 0.149441 0.117232 0.296533 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0071(10) 0.1036(3) 0.1806(2) 0.0397(17) Uani 1 1 d D . . . .
C8 C 1.1306(9) 0.1416(3) 0.1490(2) 0.0324(14) Uani 1 1 d . . . . .
C9 C 1.0629(12) 0.1750(4) 0.1114(4) 0.070(3) Uani 1 1 d . U . . .
H9A H 0.937265 0.174323 0.104389 0.084 Uiso 1 1 calc R U . . .
C10 C 1.1775(10) 0.2103(4) 0.0831(3) 0.055(2) Uani 1 1 d . . . . .
H10A H 1.126260 0.234005 0.057652 0.067 Uiso 1 1 calc R U . . .
C11 C 1.4175(11) 0.1779(4) 0.1258(4) 0.066(3) Uani 1 1 d . . . . .
H11A H 1.543993 0.177834 0.131386 0.080 Uiso 1 1 calc R U . . .
C12 C 1.3119(12) 0.1424(4) 0.1551(3) 0.060(3) Uani 1 1 d . . . . .
H12A H 1.366292 0.118271 0.179719 0.072 Uiso 1 1 calc R U . . .
O5 O 0.6975(12) 0.0470(5) 0.1304(4) 0.040(2) Uani 0.5 1 d . . P A .
O6 O 0.500000 0.000000 0.1694(2) 0.0293(13) Uani 1 2 d S T P A .
N3 N 0.2240(12) 0.0217(4) 0.000000 0.040(2) Uani 1 2 d S T P . .
C13 C 0.5416(15) 0.0245(5) 0.1303(4) 0.025(2) Uani 0.5 1 d . . P . .
C14 C 0.4299(15) 0.0231(5) 0.0846(4) 0.021(2) Uani 0.5 1 d . . P A .
C15 C 0.4504(17) 0.0671(5) 0.0477(4) 0.025(2) Uani 0.5 1 d . . P . .
H15A H 0.533746 0.098448 0.053814 0.030 Uiso 0.5 1 d R U P A .
C16 C 0.3439(15) 0.0649(5) 0.000000 0.047(3) Uani 1 2 d S T P A .
H16A H 0.361345 0.091912 -0.026970 0.057 Uiso 0.5 1 d R U P . .
C17 C 0.210(2) -0.0199(6) 0.0320(5) 0.036(3) Uani 0.5 1 d . . P A .
H17A H 0.131622 -0.052159 0.024401 0.043 Uiso 0.5 1 d R U P . .
C18 C 0.3068(19) -0.0203(5) 0.0764(5) 0.030(3) Uani 0.5 1 d . . P . .
H18A H 0.288363 -0.050113 0.101100 0.036 Uiso 0.5 1 d R U P A .
K1 K 1.000000 0.000000 0.08817(17) 0.0569(14) Uani 0.5 2 d S T P A .
O7 O 1.000000 0.000000 0.2999(2) 0.0295(13) Uani 1 2 d S T P A .
N4 N 1.000000 0.000000 0.3860(5) 0.114(5) Uani 1 2 d DS TU P A .
C19 C 1.053(2) -0.0010(13) 0.3371(5) 0.076(7) Uani 0.5 1 d D . P . .
H19A H 1.182135 -0.003115 0.335327 0.091 Uiso 0.5 1 d R U P A .
C20 C 0.8076(14) 0.0106(12) 0.3833(10) 0.103(8) Uani 0.5 1 d D U P . .
H20A H 0.764879 -0.004016 0.351931 0.155 Uiso 0.5 1 d R U P A .
H20B H 0.740439 -0.007176 0.409861 0.155 Uiso 0.5 1 d R U P . .
H20C H 0.791869 0.052334 0.384451 0.155 Uiso 0.5 1 d R U P . .
C21 C 1.050(3) 0.0226(9) 0.4337(6) 0.077(6) Uani 0.5 1 d D U P . .
H21A H 1.174915 0.015163 0.440396 0.115 Uiso 0.5 1 d R U P A .
H21B H 1.028585 0.064083 0.433606 0.115 Uiso 0.5 1 d R U P . .
H21C H 0.977155 0.004573 0.459026 0.115 Uiso 0.5 1 d R U P . .
N5 N 0.817(2) 0.2219(8) 0.2624(7) 0.025(4) Uani 0.25 1 d D U P . .
H5B H 0.813768 0.229486 0.295286 0.030 Uiso 0.25 1 d R U P . .
H5C H 0.835078 0.183076 0.259846 0.030 Uiso 0.25 1 d R U P . .
C22 C 0.976(3) 0.2471(12) 0.2436(11) 0.045(7) Uani 0.25 1 d D U P . .
H22A H 1.073855 0.231454 0.262886 0.068 Uiso 0.25 1 d R U P . .
H22D H 0.994815 0.238074 0.209016 0.068 Uiso 0.25 1 d R U P . .
H22B H 0.971505 0.288854 0.247786 0.068 Uiso 0.25 1 d R U P . .
C23 C 0.649(4) 0.2268(17) 0.2388(14) 0.072(11) Uani 0.25 1 d D U P . .
H23D H 0.570686 0.202416 0.258328 0.108 Uiso 0.25 1 d R U P . .
H23A H 0.615057 0.267096 0.243048 0.108 Uiso 0.25 1 d R U P . .
H23B H 0.638367 0.216326 0.204288 0.108 Uiso 0.25 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O3 2.490(4) 2_755 ?
Sr1 O4 2.517(7) . ?
Sr1 O2 2.532(4) 2_655 ?
Sr1 O6 2.553(4) . ?
Sr1 O1 2.602(5) . ?
Sr1 O3 2.640(5) . ?
Sr1 O7 2.667(4) . ?
Sr1 O2 2.699(4) . ?
Sr1 O5 2.788(10) . ?
Sr1 O4B 2.811(10) . ?
Sr1 C7 2.961(7) . ?
Sr1 C1 2.995(6) . ?
Cu1 N2 2.043(5) 4_355 ?
Cu1 N1 2.047(5) . ?
Cu1 I2 2.573(4) 6_556 ?
Cu1 Cu1 2.6308(17) 6_556 ?
Cu1 I1 2.6446(10) . ?
Cu1 I2 2.709(4) . ?
I2 I2 0.274(15) 6_556 ?
O1 C1 1.241(8) . ?
O2 C1 1.242(8) . ?
O3 C7 1.211(8) . ?
O3 K1 3.341(7) . ?
O4 C7 1.331(9) . ?
O4B C7 1.291(10) . ?
N1 C5 1.338(8) . ?
N1 C4 1.340(9) . ?
N2 C10 1.312(9) . ?
N2 C11 1.333(9) . ?
C1 C2 1.530(8) . ?
C2 C6 1.365(9) . ?
C2 C3 1.372(9) . ?
C3 C4 1.388(9) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.521(9) . ?
C7 K1 3.428(8) . ?
C8 C12 1.353(11) . ?
C8 C9 1.362(9) . ?
C9 C10 1.396(10) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(11) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
O5 C13 1.265(14) . ?
O5 C18 1.574(15) 2_655 ?
O5 K1 2.733(11) . ?
O5 H18A 0.798(15) 2_655 ?
O6 C13 1.229(13) 2_655 ?
O6 C13 1.230(13) . ?
N3 C17 1.285(15) . ?
N3 C17 1.285(15) 6 ?
N3 C16 1.328(14) . ?
N3 K1 2.933(7) 5_655 ?
N3 K1 2.933(7) 1_455 ?
C13 C13 1.28(2) 2_655 ?
C13 C14 1.481(16) . ?
C13 C14 1.653(15) 2_655 ?
C13 C18 1.835(17) 2_655 ?
C14 C18 1.366(16) . ?
C14 C15 1.418(15) . ?
C14 C14 1.48(2) 2_655 ?
C14 C18 1.965(18) 2_655 ?
C14 K1 3.232(11) 1_455 ?
C15 C16 1.505(13) . ?
C15 H15A 0.9603 . ?
C15 H16A 1.033(15) 6 ?
C16 H16A 0.9599 . ?
C16 H16A 0.9599 6 ?
C17 C18 1.391(17) . ?
C17 C17 1.72(2) 6 ?
C17 K1 2.213(15) 1_455 ?
C17 H17A 0.9599 . ?
C18 K1 2.343(14) 1_455 ?
C18 H18A 0.9600 . ?
O7 C19 1.073(14) . ?
O7 C19 1.073(14) 2_755 ?
N4 C19 1.372(9) . ?
N4 C19 1.372(9) 2_755 ?
N4 C21 1.428(9) 2_755 ?
N4 C21 1.428(9) . ?
N4 C20 1.449(10) 2_755 ?
N4 C20 1.449(10) . ?
C19 C19 0.79(3) 2_755 ?
C19 C20 1.63(3) 2_755 ?
C19 H19A 0.9600 . ?
C20 C21 1.88(3) 2_755 ?
C20 H20A 0.9599 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C21 1.27(4) 2_755 ?
C21 H21A 0.9600 . ?
C21 H21B 0.9601 . ?
C21 H21C 0.9601 . ?
C21 H21C 0.94(3) 2_755 ?
N5 C23 1.402(10) . ?
N5 C22 1.408(10) . ?
N5 H5B 0.9000 . ?
N5 H5C 0.9000 . ?
C22 C23 1.49(4) 4 ?
C22 H22A 0.9600 . ?
C22 H22D 0.9601 . ?
C22 H22B 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9599 . ?

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 Sr1 O4 104.2(2) 2_755 . ?
O3 Sr1 O2 79.19(16) 2_755 2_655 ?
O4 Sr1 O2 158.0(2) . 2_655 ?
O3 Sr1 O6 90.16(13) 2_755 . ?
O4 Sr1 O6 85.95(19) . . ?
O2 Sr1 O6 72.19(13) 2_655 . ?
O3 Sr1 O1 151.5(2) 2_755 . ?
O4 Sr1 O1 89.7(3) . . ?
O2 Sr1 O1 97.3(2) 2_655 . ?
O6 Sr1 O1 115.95(15) . . ?
O3 Sr1 O3 69.63(19) 2_755 . ?
O4 Sr1 O3 50.21(18) . . ?
O2 Sr1 O3 145.62(14) 2_655 . ?
O6 Sr1 O3 120.68(16) . . ?
O1 Sr1 O3 103.18(19) . . ?
O3 Sr1 O7 72.62(15) 2_755 . ?
O4 Sr1 O7 114.82(17) . . ?
O2 Sr1 O7 87.09(11) 2_655 . ?
O6 Sr1 O7 155.40(4) . . ?
O1 Sr1 O7 78.95(18) . . ?
O3 Sr1 O7 70.35(14) . . ?
O3 Sr1 O2 146.40(14) 2_755 . ?
O4 Sr1 O2 100.79(19) . . ?
O2 Sr1 O2 69.39(17) 2_655 . ?
O6 Sr1 O2 69.49(12) . . ?
O1 Sr1 O2 48.81(14) . . ?
O3 Sr1 O2 143.69(15) . . ?
O7 Sr1 O2 116.04(14) . . ?
O3 Sr1 O5 83.8(3) 2_755 . ?
O4 Sr1 O5 44.9(3) . . ?
O2 Sr1 O5 115.4(2) 2_655 . ?
O6 Sr1 O5 45.9(2) . . ?
O1 Sr1 O5 122.2(3) . . ?
O3 Sr1 O5 76.0(2) . . ?
O7 Sr1 O5 143.8(2) . . ?
O2 Sr1 O5 98.9(2) . . ?
O3 Sr1 O4B 114.1(2) 2_755 . ?
O2 Sr1 O4B 166.72(19) 2_655 . ?
O6 Sr1 O4B 107.3(2) . . ?
O1 Sr1 O4B 70.8(3) . . ?
O3 Sr1 O4B 46.41(19) . . ?
O7 Sr1 O4B 95.9(2) . . ?
O2 Sr1 O4B 97.80(19) . . ?
O5 Sr1 O4B 68.9(3) . . ?
O3 Sr1 C7 88.42(18) 2_755 . ?
O4 Sr1 C7 26.57(19) . . ?
O2 Sr1 C7 167.59(17) 2_655 . ?
O6 Sr1 C7 107.43(16) . . ?
O1 Sr1 C7 94.0(2) . . ?
O3 Sr1 C7 24.12(16) . . ?
O7 Sr1 C7 89.93(15) . . ?
O2 Sr1 C7 122.51(17) . . ?
O5 Sr1 C7 61.8(2) . . ?
O4B Sr1 C7 25.68(19) . . ?
O3 Sr1 C1 159.2(2) 2_755 . ?
O4 Sr1 C1 96.5(2) . . ?
O2 Sr1 C1 82.26(17) 2_655 . ?
O6 Sr1 C1 93.06(15) . . ?
O1 Sr1 C1 24.34(17) . . ?
O3 Sr1 C1 124.95(18) . . ?
O7 Sr1 C1 97.22(16) . . ?
O2 Sr1 C1 24.49(15) . . ?
O5 Sr1 C1 112.9(3) . . ?
O4B Sr1 C1 84.5(2) . . ?
C7 Sr1 C1 110.08(19) . . ?
N2 Cu1 N1 108.0(2) 4_355 . ?
N2 Cu1 I2 105.05(17) 4_355 6_556 ?
N1 Cu1 I2 104.39(17) . 6_556 ?
N2 Cu1 Cu1 122.58(14) 4_355 6_556 ?
N1 Cu1 Cu1 129.43(14) . 6_556 ?
I2 Cu1 Cu1 62.74(15) 6_556 6_556 ?
N2 Cu1 I1 108.92(15) 4_355 . ?
N1 Cu1 I1 107.09(15) . . ?
I2 Cu1 I1 122.68(15) 6_556 . ?
Cu1 Cu1 I1 60.17(2) 6_556 . ?
N2 Cu1 I2 107.52(16) 4_355 . ?
N1 Cu1 I2 107.48(17) . . ?
I2 Cu1 I2 5.2(3) 6_556 . ?
Cu1 Cu1 I2 57.58(13) 6_556 . ?
I1 Cu1 I2 117.54(13) . . ?
Cu1 I1 Cu1 59.65(4) . 6_556 ?
I2 I2 Cu1 117.26(15) 6_556 6_556 ?
I2 I2 Cu1 57.58(14) 6_556 . ?
Cu1 I2 Cu1 59.68(4) 6_556 . ?
C1 O1 Sr1 95.9(4) . . ?
C1 O2 Sr1 159.4(5) . 2_655 ?
C1 O2 Sr1 91.2(4) . . ?
Sr1 O2 Sr1 95.51(13) 2_655 . ?
C7 O3 Sr1 169.3(5) . 2_755 ?
C7 O3 Sr1 93.0(4) . . ?
Sr1 O3 Sr1 97.59(15) 2_755 . ?
C7 O3 K1 83.8(4) . . ?
Sr1 O3 K1 93.96(18) 2_755 . ?
Sr1 O3 K1 91.23(14) . . ?
C7 O4 Sr1 95.6(5) . . ?
C7 O4B Sr1 83.7(5) . . ?
C5 N1 C4 116.3(5) . . ?
C5 N1 Cu1 122.9(4) . . ?
C4 N1 Cu1 120.8(4) . . ?
C10 N2 C11 115.9(6) . . ?
C10 N2 Cu1 121.3(4) . 4_655 ?
C11 N2 Cu1 122.7(5) . 4_655 ?
O1 C1 O2 124.0(6) . . ?
O1 C1 C2 118.1(6) . . ?
O2 C1 C2 117.9(6) . . ?
O1 C1 Sr1 59.8(4) . . ?
O2 C1 Sr1 64.3(3) . . ?
C2 C1 Sr1 175.7(5) . . ?
C6 C2 C3 118.7(6) . . ?
C6 C2 C1 121.0(6) . . ?
C3 C2 C1 120.3(6) . . ?
C2 C3 C4 118.9(7) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
N1 C4 C3 123.3(6) . . ?
N1 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
N1 C5 C6 123.8(6) . . ?
N1 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C2 C6 C5 119.1(6) . . ?
C2 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
O3 C7 O4B 118.7(7) . . ?
O3 C7 O4 119.0(7) . . ?
O3 C7 C8 118.6(6) . . ?
O4B C7 C8 112.0(7) . . ?
O4 C7 C8 118.8(6) . . ?
O3 C7 Sr1 62.9(4) . . ?
O4B C7 Sr1 70.7(5) . . ?
O4 C7 Sr1 57.8(4) . . ?
C8 C7 Sr1 173.5(5) . . ?
O3 C7 K1 75.6(4) . . ?
O4B C7 K1 137.0(7) . . ?
O4 C7 K1 85.4(5) . . ?
C8 C7 K1 90.0(4) . . ?
Sr1 C7 K1 84.32(18) . . ?
C12 C8 C9 116.7(7) . . ?
C12 C8 C7 122.5(6) . . ?
C9 C8 C7 120.8(7) . . ?
C8 C9 C10 120.2(8) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 123.1(6) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N2 C11 C12 123.8(7) . . ?
N2 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C8 C12 C11 120.2(6) . . ?
C8 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C13 O5 C18 79.7(9) . 2_655 ?
C13 O5 K1 126.1(9) . . ?
C18 O5 K1 58.8(6) 2_655 . ?
C13 O5 Sr1 93.2(7) . . ?
C18 O5 Sr1 145.7(8) 2_655 . ?
K1 O5 Sr1 102.4(3) . . ?
C13 O5 H18A 98.8(14) . 2_655 ?
C18 O5 H18A 29.2(7) 2_655 2_655 ?
K1 O5 H18A 61.1(12) . 2_655 ?
Sr1 O5 H18A 163.3(14) . 2_655 ?
C13 O6 C13 62.6(11) 2_655 . ?
C13 O6 Sr1 146.9(6) 2_655 . ?
C13 O6 Sr1 106.0(5) . . ?
C13 O6 Sr1 106.0(5) 2_655 2_655 ?
C13 O6 Sr1 146.9(6) . 2_655 ?
Sr1 O6 Sr1 98.69(19) . 2_655 ?
C17 N3 C17 84.0(13) . 6 ?
C17 N3 C16 127.1(8) . . ?
C17 N3 C16 127.1(8) 6 . ?
C17 N3 K1 111.7(8) . 5_655 ?
C17 N3 K1 44.7(7) 6 5_655 ?
C16 N3 K1 120.3(3) . 5_655 ?
C17 N3 K1 44.7(7) . 1_455 ?
C17 N3 K1 111.7(8) 6 1_455 ?
C16 N3 K1 120.3(3) . 1_455 ?
K1 N3 K1 107.6(3) 5_655 1_455 ?
O6 C13 O5 114.3(11) . . ?
O6 C13 C13 58.7(6) . 2_655 ?
O5 C13 C13 142.9(17) . 2_655 ?
O6 C13 C14 123.9(10) . . ?
O5 C13 C14 121.4(11) . . ?
C13 C13 C14 73.2(7) 2_655 . ?
O6 C13 C14 111.5(9) . 2_655 ?
O5 C13 C14 98.8(10) . 2_655 ?
C13 C13 C14 59.0(7) 2_655 2_655 ?
C14 C13 C14 56.1(9) . 2_655 ?
O6 C13 C18 143.5(10) . 2_655 ?
O5 C13 C18 57.6(8) . 2_655 ?
C13 C13 C18 104.5(9) 2_655 2_655 ?
C14 C13 C18 71.8(8) . 2_655 ?
C14 C13 C18 45.7(6) 2_655 2_655 ?
O6 C13 Sr1 51.8(5) . . ?
O5 C13 Sr1 63.0(7) . . ?
C13 C13 Sr1 103.7(6) 2_655 . ?
C14 C13 Sr1 175.5(8) . . ?
C14 C13 Sr1 125.4(7) 2_655 . ?
C18 C13 Sr1 112.4(6) 2_655 . ?
C18 C14 C15 118.2(11) . . ?
C18 C14 C13 121.5(10) . . ?
C15 C14 C13 120.3(10) . . ?
C18 C14 C14 87.2(11) . 2_655 ?
C15 C14 C14 115.4(9) . 2_655 ?
C13 C14 C14 67.9(7) . 2_655 ?
C18 C14 C13 74.2(8) . 2_655 ?
C15 C14 C13 166.0(11) . 2_655 ?
C13 C14 C13 47.7(9) . 2_655 ?
C14 C14 C13 56.1(6) 2_655 2_655 ?
C18 C14 C18 128.5(9) . 2_655 ?
C15 C14 C18 80.7(8) . 2_655 ?
C13 C14 C18 62.5(7) . 2_655 ?
C14 C14 C18 44.0(7) 2_655 2_655 ?
C13 C14 C18 86.3(7) 2_655 2_655 ?
C18 C14 K1 39.4(7) . 1_455 ?
C15 C14 K1 104.0(8) . 1_455 ?
C13 C14 K1 122.0(7) . 1_455 ?
C14 C14 K1 125.1(10) 2_655 1_455 ?
C13 C14 K1 89.8(6) 2_655 1_455 ?
C18 C14 K1 167.8(7) 2_655 1_455 ?
C14 C15 C16 121.0(10) . . ?
C14 C15 H15A 118.5 . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H16A 134.1(13) . 6 ?
C16 C15 H16A 39.2(4) . 6 ?
H15A C15 H16A 95.4 . 6 ?
N3 C16 C15 112.1(7) . 6 ?
N3 C16 C15 112.1(7) . . ?
C15 C16 C15 116.6(12) 6 . ?
N3 C16 H16A 124.6 . . ?
C15 C16 H16A 42.8 6 . ?
C15 C16 H16A 123.4 . . ?
N3 C16 H16A 124.6(3) . 6 ?
C15 C16 H16A 123.4(6) 6 6 ?
C15 C16 H16A 42.8(6) . 6 ?
H16A C16 H16A 97.9 . 6 ?
N3 C17 C18 122.4(12) . . ?
N3 C17 C17 48.0(6) . 6 ?
C18 C17 C17 148.9(8) . 6 ?
N3 C17 K1 111.2(9) . 1_455 ?
C18 C17 K1 77.4(8) . 1_455 ?
C17 C17 K1 132.9(3) 6 1_455 ?
N3 C17 H17A 118.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C17 H17A 77.7 6 . ?
K1 C17 H17A 83.0 1_455 . ?
C14 C18 C17 118.5(12) . . ?
C14 C18 O5 98.4(9) . 2_655 ?
C17 C18 O5 141.4(12) . 2_655 ?
C14 C18 C13 60.1(7) . 2_655 ?
C17 C18 C13 172.8(12) . 2_655 ?
O5 C18 C13 42.7(6) 2_655 2_655 ?
C14 C18 C14 48.8(8) . 2_655 ?
C17 C18 C14 127.6(11) . 2_655 ?
O5 C18 C14 84.5(7) 2_655 2_655 ?
C13 C18 C14 45.7(6) 2_655 2_655 ?
C14 C18 K1 118.9(9) . 1_455 ?
C17 C18 K1 67.2(8) . 1_455 ?
O5 C18 K1 86.1(7) 2_655 1_455 ?
C13 C18 K1 119.9(7) 2_655 1_455 ?
C14 C18 K1 162.8(8) 2_655 1_455 ?
C14 C18 H18A 119.9 . . ?
C17 C18 H18A 121.6 . . ?
O5 C18 H18A 23.9 2_655 . ?
C13 C18 H18A 60.3 2_655 . ?
C14 C18 H18A 92.3 2_655 . ?
K1 C18 H18A 84.8 1_455 . ?
C17 K1 C17 94.1(7) 2_655 1_655 ?
C17 K1 C18 35.4(4) 2_655 2_655 ?
C17 K1 C18 129.1(5) 1_655 2_655 ?
C17 K1 C18 129.1(5) 2_655 1_655 ?
C17 K1 C18 35.4(4) 1_655 1_655 ?
C18 K1 C18 164.5(6) 2_655 1_655 ?
C17 K1 O5 68.0(4) 2_655 . ?
C17 K1 O5 160.1(4) 1_655 . ?
C18 K1 O5 35.1(3) 2_655 . ?
C18 K1 O5 158.5(4) 1_655 . ?
C17 K1 O5 160.1(4) 2_655 2_755 ?
C17 K1 O5 68.0(4) 1_655 2_755 ?
C18 K1 O5 158.5(4) 2_655 2_755 ?
C18 K1 O5 35.1(3) 1_655 2_755 ?
O5 K1 O5 130.9(4) . 2_755 ?
C17 K1 N3 24.1(4) 2_655 5_655 ?
C17 K1 N3 79.3(4) 1_655 5_655 ?
C18 K1 N3 51.3(3) 2_655 5_655 ?
C18 K1 N3 114.0(4) 1_655 5_655 ?
O5 K1 N3 86.4(3) . 5_655 ?
O5 K1 N3 137.1(3) 2_755 5_655 ?
C17 K1 N3 79.3(4) 2_655 1_655 ?
C17 K1 N3 24.1(4) 1_655 1_655 ?
C18 K1 N3 114.0(4) 2_655 1_655 ?
C18 K1 N3 51.3(3) 1_655 1_655 ?
O5 K1 N3 137.1(3) . 1_655 ?
O5 K1 N3 86.4(3) 2_755 1_655 ?
N3 K1 N3 72.4(3) 5_655 1_655 ?
C17 K1 C14 47.2(4) 2_655 2_655 ?
C17 K1 C14 129.7(4) 1_655 2_655 ?
C18 K1 C14 21.7(3) 2_655 2_655 ?
C18 K1 C14 157.1(4) 1_655 2_655 ?
O5 K1 C14 42.9(3) . 2_655 ?
O5 K1 C14 139.2(3) 2_755 2_655 ?
N3 K1 C14 52.4(2) 5_655 2_655 ?
N3 K1 C14 124.2(3) 1_655 2_655 ?
C17 K1 C14 129.7(4) 2_655 1_655 ?
C17 K1 C14 47.2(4) 1_655 1_655 ?
C18 K1 C14 157.1(4) 2_655 1_655 ?
C18 K1 C14 21.7(3) 1_655 1_655 ?
O5 K1 C14 139.2(3) . 1_655 ?
O5 K1 C14 42.9(3) 2_755 1_655 ?
N3 K1 C14 124.2(3) 5_655 1_655 ?
N3 K1 C14 52.4(2) 1_655 1_655 ?
C14 K1 C14 176.6(4) 2_655 1_655 ?
C17 K1 O3 126.0(4) 2_655 2_755 ?
C17 K1 O3 129.5(4) 1_655 2_755 ?
C18 K1 O3 93.1(3) 2_655 2_755 ?
C18 K1 O3 100.9(3) 1_655 2_755 ?
O5 K1 O3 70.3(2) . 2_755 ?
O5 K1 O3 65.9(2) 2_755 2_755 ?
N3 K1 O3 124.67(17) 5_655 2_755 ?
N3 K1 O3 151.82(18) 1_655 2_755 ?
C14 K1 O3 78.9(2) 2_655 2_755 ?
C14 K1 O3 104.2(2) 1_655 2_755 ?
C17 K1 O3 129.5(4) 2_655 . ?
C17 K1 O3 126.0(4) 1_655 . ?
C18 K1 O3 100.9(3) 2_655 . ?
C18 K1 O3 93.1(3) 1_655 . ?
O5 K1 O3 65.9(2) . . ?
O5 K1 O3 70.3(2) 2_755 . ?
N3 K1 O3 151.82(18) 5_655 . ?
N3 K1 O3 124.67(17) 1_655 . ?
C14 K1 O3 104.2(2) 2_655 . ?
C14 K1 O3 78.9(2) 1_655 . ?
O3 K1 O3 52.04(17) 2_755 . ?
C17 K1 H17A 84.1(7) 2_655 1_655 ?
C17 K1 H17A 24.44(15) 1_655 1_655 ?
C18 K1 H17A 114.4(5) 2_655 1_655 ?
C18 K1 H17A 52.1(5) 1_655 1_655 ?
O5 K1 H17A 149.3(4) . 1_655 ?
O5 K1 H17A 76.0(4) 2_755 1_655 ?
N3 K1 H17A 63.4(4) 5_655 1_655 ?
N3 K1 H17A 41.2(4) 1_655 1_655 ?
C14 K1 H17A 108.1(4) 2_655 1_655 ?
C14 K1 H17A 69.2(4) 1_655 1_655 ?
O3 K1 H17A 121.4(3) 2_755 1_655 ?
O3 K1 H17A 144.6(3) . 1_655 ?
C17 K1 H17A 24.44(15) 2_655 2_655 ?
C17 K1 H17A 84.1(7) 1_655 2_655 ?
C18 K1 H17A 52.1(5) 2_655 2_655 ?
C18 K1 H17A 114.4(5) 1_655 2_655 ?
O5 K1 H17A 76.0(4) . 2_655 ?
O5 K1 H17A 149.3(4) 2_755 2_655 ?
N3 K1 H17A 41.2(4) 5_655 2_655 ?
N3 K1 H17A 63.4(4) 1_655 2_655 ?
C14 K1 H17A 69.2(4) 2_655 2_655 ?
C14 K1 H17A 108.1(4) 1_655 2_655 ?
O3 K1 H17A 144.6(3) 2_755 2_655 ?
O3 K1 H17A 121.4(3) . 2_655 ?
H17A K1 H17A 83.9 1_655 2_655 ?
C17 K1 H18A 143.7(5) 2_655 1_655 ?
C17 K1 H18A 52.2(4) 1_655 1_655 ?
C18 K1 H18A 163.54(10) 2_655 1_655 ?
C18 K1 H18A 22.97(13) 1_655 1_655 ?
O5 K1 H18A 147.2(4) . 1_655 ?
O5 K1 H18A 16.6(3) 2_755 1_655 ?
N3 K1 H18A 122.0(4) 5_655 1_655 ?
N3 K1 H18A 72.5(3) 1_655 1_655 ?
C14 K1 H18A 142.0(3) 2_655 1_655 ?
C14 K1 H18A 38.7(3) 1_655 1_655 ?
O3 K1 H18A 79.3(3) 2_755 1_655 ?
O3 K1 H18A 86.0(3) . 1_655 ?
H17A K1 H18A 59.6 1_655 1_655 ?
H17A K1 H18A 135.8 2_655 1_655 ?
C17 K1 H18A 52.2(4) 2_655 2_655 ?
C17 K1 H18A 143.7(5) 1_655 2_655 ?
C18 K1 H18A 22.97(13) 2_655 2_655 ?
C18 K1 H18A 163.54(10) 1_655 2_655 ?
O5 K1 H18A 16.6(3) . 2_655 ?
O5 K1 H18A 147.2(4) 2_755 2_655 ?
N3 K1 H18A 72.5(3) 5_655 2_655 ?
N3 K1 H18A 122.0(4) 1_655 2_655 ?
C14 K1 H18A 38.7(3) 2_655 2_655 ?
C14 K1 H18A 142.0(3) 1_655 2_655 ?
O3 K1 H18A 86.0(3) 2_755 2_655 ?
O3 K1 H18A 79.3(3) . 2_655 ?
H17A K1 H18A 135.8 1_655 2_655 ?
H17A K1 H18A 59.6 2_655 2_655 ?
H18A K1 H18A 163.7 1_655 2_655 ?
C19 O7 C19 43.0(17) . 2_755 ?
C19 O7 Sr1 112.6(8) . 2_755 ?
C19 O7 Sr1 154.2(10) 2_755 2_755 ?
C19 O7 Sr1 154.2(10) . . ?
C19 O7 Sr1 112.6(8) 2_755 . ?
Sr1 O7 Sr1 92.74(19) 2_755 . ?
C19 N4 C19 33.3(13) . 2_755 ?
C19 N4 C21 157.8(16) . 2_755 ?
C19 N4 C21 142.2(13) 2_755 2_755 ?
C19 N4 C21 142.2(13) . . ?
C19 N4 C21 157.8(16) 2_755 . ?
C21 N4 C21 52.8(17) 2_755 . ?
C19 N4 C20 70.5(12) . 2_755 ?
C19 N4 C20 103.7(15) 2_755 2_755 ?
C21 N4 C20 103.9(16) 2_755 2_755 ?
C21 N4 C20 81.5(15) . 2_755 ?
C19 N4 C20 103.6(15) . . ?
C19 N4 C20 70.5(12) 2_755 . ?
C21 N4 C20 81.5(15) 2_755 . ?
C21 N4 C20 103.9(16) . . ?
C20 N4 C20 174(2) 2_755 . ?
C19 C19 O7 68.5(9) 2_755 . ?
C19 C19 N4 73.3(7) 2_755 . ?
O7 C19 N4 141.8(15) . . ?
C19 C19 C20 129.9(11) 2_755 2_755 ?
O7 C19 C20 160.6(16) . 2_755 ?
N4 C19 C20 56.9(7) . 2_755 ?
C19 C19 Sr1 117.4(8) 2_755 2_755 ?
O7 C19 Sr1 49.6(7) . 2_755 ?
N4 C19 Sr1 166.5(12) . 2_755 ?
C20 C19 Sr1 111.1(10) 2_755 2_755 ?
C19 C19 H19A 177.1 2_755 . ?
O7 C19 H19A 108.7 . . ?
N4 C19 H19A 109.5 . . ?
C20 C19 H19A 53.0 2_755 . ?
Sr1 C19 H19A 59.9 2_755 . ?
N4 C20 C19 52.5(7) . 2_755 ?
N4 C20 C21 48.8(8) . 2_755 ?
C19 C20 C21 97.9(10) 2_755 2_755 ?
N4 C20 H20A 108.1 . . ?
C19 C20 H20A 59.6 2_755 . ?
C21 C20 H20A 132.6 2_755 . ?
N4 C20 H20B 113.7 . . ?
C19 C20 H20B 146.9 2_755 . ?
C21 C20 H20B 65.5 2_755 . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 106.5 . . ?
C19 C20 H20C 103.6 2_755 . ?
C21 C20 H20C 116.5 2_755 . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C21 N4 63.6(8) 2_755 . ?
C21 C21 C20 89.9(18) 2_755 2_755 ?
N4 C21 C20 49.7(8) . 2_755 ?
C21 C21 H21A 114.7 2_755 . ?
N4 C21 H21A 110.7 . . ?
C20 C21 H21A 61.3 2_755 . ?
C21 C21 H21B 135.0 2_755 . ?
N4 C21 H21B 108.2 . . ?
C20 C21 H21B 119.3 2_755 . ?
H21A C21 H21B 109.5 . . ?
C21 C21 H21C 47.6 2_755 . ?
N4 C21 H21C 109.6 . . ?
C20 C21 H21C 130.8 2_755 . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C21 H21C 48.8(17) 2_755 2_755 ?
N4 C21 H21C 111(3) . 2_755 ?
C20 C21 H21C 112(3) 2_755 2_755 ?
H21A C21 H21C 87.3 . 2_755 ?
H21B C21 H21C 128.1 . 2_755 ?
H21C C21 H21C 24.1 . 2_755 ?
C23 N5 C22 123(2) . . ?
C23 N5 H5B 114.0 . . ?
C22 N5 H5B 107.2 . . ?
C23 N5 H5C 100.2 . . ?
C22 N5 H5C 104.4 . . ?
H5B N5 H5C 105.5 . . ?
N5 C22 C23 140(2) . 4 ?
N5 C22 H22A 106.6 . . ?
C23 C22 H22A 47.8 4 . ?
N5 C22 H22D 112.3 . . ?
C23 C22 H22D 105.7 4 . ?
H22A C22 H22D 109.5 . . ?
N5 C22 H22B 109.4 . . ?
C23 C22 H22B 66.2 4 . ?
H22A C22 H22B 109.5 . . ?
H22D C22 H22B 109.5 . . ?
N5 C23 C22 131(3) . 4_455 ?
N5 C23 H23D 104.0 . . ?
C22 C23 H23D 62.5 4_455 . ?
N5 C23 H23A 104.7 . . ?
C22 C23 H23A 49.8 4_455 . ?
H23D C23 H23A 109.5 . . ?
N5 C23 H23B 119.2 . . ?
C22 C23 H23B 109.7 4_455 . ?
H23D C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?

_refine_diff_density_max         1.428
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.158



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

data_Eu-CuI-INA
_database_code_depnum_ccdc_archive 'CCDC 2292937'
loop_
_audit_author_name
_audit_author_address
'zhaofeng wu'
;Fujian Institute of Research on the Structure of Matter, CAS, PR China
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.95 H22.99 Cu2 Eu I2 N4.78 O7.41'
_chemical_formula_weight         1017.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0065 0.0035
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0115 0.0064
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3993 1.9038
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Eu Eu -0.0914 3.8479
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.2050(6)
_cell_length_b                   8.7121(3)
_cell_length_c                   26.7542(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.7760(10)
_cell_angle_gamma                90
_cell_volume                     3768.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9734
_cell_measurement_theta_min      3.0443
_cell_measurement_theta_max      33.6059

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             1922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.713
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source Beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            108968
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         31.394
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11507
_reflns_number_gt                10599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Displacement parameter
 and geometrical restraints were you to model the disordered solvent
 molecules. On the framework hydrogen atoms were placed geometrically, except
 for the methyl group where they were found in the rotational difference map,
 then all were constrained and refined using a riding model. On the disordered
 solvent the hydrogens were place geometrical where possible, methyl hydrogen
 could neither be found not placed on on the methyl groups, so were omitted
 from the refinement but not the chemical formula.
;
_vrf_PLAT315_zw2-37a_a           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C2S Check 
RESPONSE: Methyl group attached to sp2 centred where the hydrogen could
 neither be found not placed geometrically on on the methyl groups,
 so were omitted from the refinement but not the chemical formula
;
_vrf_PLAT369_zw2-37a_a           
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C3       - C6       .       1.59 Ang.  
RESPONSE: this is a single bond between a carboxylate group and pyridyl
 group
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+4.1778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   Difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11507
_refine_ls_number_parameters     429
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.45169(2) 0.25683(2) 0.49007(2) 0.01076(3) Uani 1 1 d . . . . .
I1 I 0.96672(2) 0.74831(2) 0.61428(2) 0.02105(4) Uani 1 1 d . . . . .
I2 I 1.1082(4) 0.3517(7) 0.7063(2) 0.0202(5) Uani 0.31(2) 1 d . . P . .
I2' I 1.11203(17) 0.3491(3) 0.70344(10) 0.0227(3) Uani 0.69(2) 1 d . . P . .
Cu1 Cu 1.08388(2) 0.66900(3) 0.69437(2) 0.01688(6) Uani 1 1 d . . . . .
Cu2 Cu 0.9766(2) 0.4557(5) 0.65375(11) 0.0153(9) Uani 0.31(2) 1 d . . P . .
Cu2' Cu 0.97188(18) 0.4619(3) 0.65727(13) 0.0408(6) Uani 0.69(2) 1 d . . P . .
N1 N 1.04508(13) 0.7736(2) 0.76179(7) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.96512(17) 0.8380(4) 0.76621(9) 0.0326(6) Uani 1 1 d . . . . .
H1A H 0.925886 0.831359 0.738304 0.039 Uiso 1 1 calc R U . . .
C2 C 0.94032(17) 0.9146(4) 0.81206(9) 0.0312(6) Uani 1 1 d . . . . .
H2A H 0.886641 0.957536 0.813458 0.037 Uiso 1 1 calc R U . . .
C3 C 1.00080(15) 0.9229(2) 0.85573(8) 0.0185(4) Uani 1 1 d . . . . .
C4 C 1.08304(15) 0.8554(3) 0.85179(8) 0.0197(4) Uani 1 1 d . . . . .
H4A H 1.122951 0.858107 0.879430 0.024 Uiso 1 1 calc R U . . .
C5 C 1.10269(15) 0.7830(3) 0.80395(8) 0.0200(4) Uani 1 1 d . . . . .
H5A H 1.156319 0.740828 0.801365 0.024 Uiso 1 1 calc R U . . .
C6 C 0.97782(15) 1.0110(2) 0.90515(8) 0.0178(4) Uani 1 1 d . . . . .
O1 O 1.02521(11) 0.98643(18) 0.94858(6) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.91612(11) 1.11061(19) 0.90304(6) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.86878(14) 0.3333(2) 0.62883(10) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.80200(17) 0.4145(3) 0.60388(14) 0.0403(8) Uani 1 1 d . . . . .
H7A H 0.805333 0.523193 0.601944 0.048 Uiso 1 1 calc R U . . .
C8 C 0.72820(16) 0.3381(3) 0.58098(13) 0.0357(7) Uani 1 1 d . . . . .
H8A H 0.685164 0.396944 0.564536 0.043 Uiso 1 1 calc R U . . .
C9 C 0.72113(13) 0.1709(3) 0.58358(9) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.78864(16) 0.0849(3) 0.61060(12) 0.0323(6) Uani 1 1 d . . . . .
H10A H 0.785800 -0.023598 0.613678 0.039 Uiso 1 1 calc R U . . .
C11 C 0.86049(17) 0.1702(3) 0.63269(13) 0.0358(7) Uani 1 1 d . . . . .
H11A H 0.903458 0.114352 0.650385 0.043 Uiso 1 1 calc R U . . .
C12 C 0.64126(13) 0.0877(3) 0.55738(8) 0.0176(4) Uani 1 1 d . . . . .
O3 O 0.57846(10) 0.1766(2) 0.54067(7) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.64447(10) -0.0652(2) 0.55353(7) 0.0249(4) Uani 1 1 d . . . . .
N3 N 1.19507(12) 0.7782(2) 0.67096(7) 0.0184(4) Uani 1 1 d . . . . .
C13 C 1.18895(15) 0.9278(3) 0.64930(10) 0.0242(5) Uani 1 1 d . . . . .
H13A H 1.140087 0.985656 0.653201 0.029 Uiso 1 1 calc R U . . .
C14 C 1.25480(15) 0.9969(3) 0.62117(10) 0.0232(5) Uani 1 1 d . . . . .
H14A H 1.248476 1.097339 0.607592 0.028 Uiso 1 1 calc R U . . .
C15 C 1.33038(13) 0.9081(2) 0.61445(7) 0.0143(4) Uani 1 1 d . . . . .
C16 C 1.33970(16) 0.7582(3) 0.64003(10) 0.0223(5) Uani 1 1 d . . . . .
H16A H 1.389446 0.701117 0.638671 0.027 Uiso 1 1 calc R U . . .
C17 C 1.27079(14) 0.6983(3) 0.66772(9) 0.0213(4) Uani 1 1 d . . . . .
H17A H 1.277427 0.601907 0.684099 0.026 Uiso 1 1 calc R U . . .
C18 C 1.39957(13) 0.9657(2) 0.57859(7) 0.0147(4) Uani 1 1 d . . . . .
O5 O 1.39048(10) 1.10629(19) 0.55912(6) 0.0222(3) Uani 1 1 d . . . . .
O6 O 1.46010(11) 0.86760(19) 0.57003(7) 0.0236(3) Uani 1 1 d . . . . .
O7 O 0.30845(11) 0.3677(2) 0.49989(7) 0.0257(4) Uani 1 1 d D . . . .
C19 C 0.23893(15) 0.2961(3) 0.50744(9) 0.0266(5) Uani 1 1 d D . . . .
H19A H 0.234700 0.191182 0.497928 0.032 Uiso 1 1 calc R U . . .
N4 N 0.17035(14) 0.3633(3) 0.52858(9) 0.0377(6) Uani 1 1 d D . . . .
C20 C 0.1716(2) 0.5323(5) 0.54418(16) 0.0618(11) Uani 1 1 d D . . . .
H20A H 0.227962 0.572647 0.543155 0.093 Uiso 1 1 calc R U . . .
H20B H 0.153521 0.541553 0.578281 0.093 Uiso 1 1 calc R U . . .
H20C H 0.134272 0.591007 0.521092 0.093 Uiso 1 1 calc R U . . .
C21 C 0.09053(19) 0.2711(5) 0.53631(12) 0.0566(12) Uani 1 1 d D . . . .
H21A H 0.097639 0.164956 0.525244 0.085 Uiso 1 1 calc R U . . .
H21B H 0.043934 0.317988 0.516688 0.085 Uiso 1 1 calc R U . . .
H21C H 0.079488 0.271978 0.571881 0.085 Uiso 1 1 calc R U . . .
O1S O 0.7434(7) 0.2380(12) 0.7628(5) 0.116(4) Uani 0.406(7) 1 d D U P A 1
C1S C 0.8070(6) 0.2959(12) 0.7847(4) 0.072(3) Uani 0.406(7) 1 d D U P A 1
H1S H 0.835625 0.226552 0.807125 0.087 Uiso 0.406(7) 1 calc R U P A 1
N1S N 0.8443(7) 0.4370(17) 0.7833(4) 0.086(3) Uani 0.406(7) 1 d D U P A 1
C2S C 0.8082(11) 0.5582(18) 0.7506(6) 0.107(3) Uani 0.406(7) 1 d D U P A 1
C3S C 0.9212(7) 0.4506(16) 0.8171(4) 0.053(3) Uani 0.406(7) 1 d D U P A 1
N2S N 0.8969(7) 0.4057(15) 0.8040(4) 0.058(3) Uani 0.369(9) 1 d D U P B 2
C4S C 0.8410(11) 0.412(3) 0.7787(8) 0.090(3) Uani 0.369(9) 1 d D U P B 2
C5S C 0.7626(10) 0.475(2) 0.7499(6) 0.109(4) Uani 0.369(9) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O6 2.4714(16) 3_766 ?
Eu1 O3 2.4851(17) . ?
Eu1 O4 2.5176(16) 3_656 ?
Eu1 O5 2.5214(15) 1_445 ?
Eu1 O7 2.5438(17) . ?
Eu1 O1 2.5989(16) 2_646 ?
Eu1 O2 2.6289(16) 4_575 ?
Eu1 O1 2.7981(16) 4_575 ?
Eu1 C6 3.092(2) 4_575 ?
I1 Cu2' 2.746(2) . ?
I1 Cu2 2.760(4) . ?
I1 Cu1 2.8526(3) . ?
I2 Cu2 2.635(7) . ?
I2 Cu2' 2.671(7) . ?
I2 Cu1 2.807(6) . ?
I2' Cu2 2.657(5) . ?
I2' Cu2' 2.698(4) . ?
I2' Cu1 2.831(3) . ?
Cu1 N1 2.1514(19) . ?
Cu1 N3 2.1663(19) . ?
Cu1 Cu2' 2.701(2) . ?
Cu1 Cu2 2.721(4) . ?
Cu2 N2 2.118(4) . ?
Cu2' N2 2.112(3) . ?
N1 C5 1.418(3) . ?
N1 C1 1.424(3) . ?
C1 C2 1.475(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.477(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.467(3) . ?
C3 C6 1.594(3) . ?
C4 C5 1.481(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 O2 1.323(3) . ?
C6 O1 1.367(3) . ?
N2 C7 1.422(3) . ?
N2 C11 1.431(4) . ?
C7 C8 1.467(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.463(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.475(3) . ?
C9 C12 1.604(3) . ?
C10 C11 1.472(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 O3 1.332(3) . ?
C12 O4 1.337(3) . ?
N3 C17 1.418(3) . ?
N3 C13 1.427(3) . ?
C13 C14 1.474(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.470(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.477(3) . ?
C15 C18 1.603(3) . ?
C16 C17 1.476(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 O6 1.332(3) . ?
C18 O5 1.336(3) . ?
O7 C19 1.315(3) . ?
C19 N4 1.407(3) . ?
C19 H19A 0.9500 . ?
N4 C20 1.530(5) . ?
N4 C21 1.548(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1S C1S 1.258(12) . ?
O1S C2S 1.800(18) 2_646 ?
C1S N1S 1.372(15) . ?
C1S H1S 0.9500 . ?
N1S C2S 1.468(15) . ?
N1S C3S 1.496(13) . ?
N2S C4S 1.097(9) . ?
C4S C5S 1.542(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Eu1 O3 74.83(6) 3_766 . ?
O6 Eu1 O4 76.97(6) 3_766 3_656 ?
O3 Eu1 O4 122.01(6) . 3_656 ?
O6 Eu1 O5 121.39(6) 3_766 1_445 ?
O3 Eu1 O5 78.78(6) . 1_445 ?
O4 Eu1 O5 74.52(6) 3_656 1_445 ?
O6 Eu1 O7 143.58(6) 3_766 . ?
O3 Eu1 O7 141.06(6) . . ?
O4 Eu1 O7 76.03(6) 3_656 . ?
O5 Eu1 O7 73.52(6) 1_445 . ?
O6 Eu1 O1 133.09(6) 3_766 2_646 ?
O3 Eu1 O1 78.05(6) . 2_646 ?
O4 Eu1 O1 149.56(5) 3_656 2_646 ?
O5 Eu1 O1 89.13(5) 1_445 2_646 ?
O7 Eu1 O1 74.75(6) . 2_646 ?
O6 Eu1 O2 73.67(6) 3_766 4_575 ?
O3 Eu1 O2 136.99(6) . 4_575 ?
O4 Eu1 O2 77.76(6) 3_656 4_575 ?
O5 Eu1 O2 143.47(5) 1_445 4_575 ?
O7 Eu1 O2 77.07(6) . 4_575 ?
O1 Eu1 O2 103.61(5) 2_646 4_575 ?
O6 Eu1 O1 79.21(5) 3_766 4_575 ?
O3 Eu1 O1 94.74(5) . 4_575 ?
O4 Eu1 O1 127.81(5) 3_656 4_575 ?
O5 Eu1 O1 154.80(5) 1_445 4_575 ?
O7 Eu1 O1 98.78(5) . 4_575 ?
O1 Eu1 O1 65.67(6) 2_646 4_575 ?
O2 Eu1 O1 51.07(5) 4_575 4_575 ?
O6 Eu1 C6 72.29(6) 3_766 4_575 ?
O3 Eu1 C6 115.85(6) . 4_575 ?
O4 Eu1 C6 101.77(6) 3_656 4_575 ?
O5 Eu1 C6 163.37(6) 1_445 4_575 ?
O7 Eu1 C6 89.85(6) . 4_575 ?
O1 Eu1 C6 86.53(5) 2_646 4_575 ?
O2 Eu1 C6 25.09(6) 4_575 4_575 ?
O1 Eu1 C6 26.23(5) 4_575 4_575 ?
Cu2' I1 Cu2 2.83(9) . . ?
Cu2' I1 Cu1 57.66(4) . . ?
Cu2 I1 Cu1 57.98(8) . . ?
Cu2 I2 Cu2' 2.84(9) . . ?
Cu2 I2 Cu1 59.90(16) . . ?
Cu2' I2 Cu1 59.02(14) . . ?
Cu2 I2' Cu2' 2.79(9) . . ?
Cu2 I2' Cu1 59.34(11) . . ?
Cu2' I2' Cu1 58.43(8) . . ?
N1 Cu1 N3 110.54(8) . . ?
N1 Cu1 Cu2' 111.38(11) . . ?
N3 Cu1 Cu2' 137.62(10) . . ?
N1 Cu1 Cu2 114.19(9) . . ?
N3 Cu1 Cu2 134.91(8) . . ?
Cu2' Cu1 Cu2 2.86(10) . . ?
N1 Cu1 I2 111.63(12) . . ?
N3 Cu1 I2 110.62(13) . . ?
Cu2' Cu1 I2 57.98(13) . . ?
Cu2 Cu1 I2 56.91(15) . . ?
N1 Cu1 I2' 113.53(8) . . ?
N3 Cu1 I2' 108.95(8) . . ?
Cu2' Cu1 I2' 58.32(8) . . ?
Cu2 Cu1 I2' 57.13(10) . . ?
I2 Cu1 I2' 2.04(15) . . ?
N1 Cu1 I1 108.08(6) . . ?
N3 Cu1 I1 101.63(6) . . ?
Cu2' Cu1 I1 59.20(5) . . ?
Cu2 Cu1 I1 59.30(8) . . ?
I2 Cu1 I1 113.89(11) . . ?
I2' Cu1 I1 113.47(5) . . ?
N2 Cu2 I2 128.1(2) . . ?
N2 Cu2 I2' 128.2(2) . . ?
I2 Cu2 I2' 2.19(16) . . ?
N2 Cu2 Cu1 164.1(2) . . ?
I2 Cu2 Cu1 63.19(15) . . ?
I2' Cu2 Cu1 63.53(10) . . ?
N2 Cu2 I1 108.59(17) . . ?
I2 Cu2 I1 123.11(19) . . ?
I2' Cu2 I1 122.66(16) . . ?
Cu1 Cu2 I1 62.72(9) . . ?
N2 Cu2' I2 126.51(17) . . ?
N2 Cu2' I2' 126.43(13) . . ?
I2 Cu2' I2' 2.13(15) . . ?
N2 Cu2' Cu1 169.55(18) . . ?
I2 Cu2' Cu1 62.99(13) . . ?
I2' Cu2' Cu1 63.26(7) . . ?
N2 Cu2' I1 109.26(10) . . ?
I2 Cu2' I1 122.23(15) . . ?
I2' Cu2' I1 121.60(10) . . ?
Cu1 Cu2' I1 63.15(5) . . ?
C5 N1 C1 117.78(19) . . ?
C5 N1 Cu1 118.53(15) . . ?
C1 N1 Cu1 123.66(16) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 118.83(19) . . ?
C4 C3 C6 121.04(19) . . ?
C2 C3 C6 120.1(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 123.0(2) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
O2 C6 O1 121.31(18) . . ?
O2 C6 C3 119.86(19) . . ?
O1 C6 C3 118.76(18) . . ?
O2 C6 Eu1 57.46(10) . 4_676 ?
O1 C6 Eu1 64.79(10) . 4_676 ?
C3 C6 Eu1 167.22(14) . 4_676 ?
C6 O1 Eu1 134.97(13) . 2_656 ?
C6 O1 Eu1 88.98(12) . 4_676 ?
Eu1 O1 Eu1 114.34(6) 2_656 4_676 ?
C6 O2 Eu1 97.44(13) . 4_676 ?
C7 N2 C11 117.1(2) . . ?
C7 N2 Cu2' 117.67(18) . . ?
C11 N2 Cu2' 125.22(17) . . ?
C7 N2 Cu2 118.9(2) . . ?
C11 N2 Cu2 123.84(19) . . ?
Cu2' N2 Cu2 3.70(12) . . ?
N2 C7 C8 123.0(2) . . ?
N2 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 C12 119.50(19) . . ?
C10 C9 C12 122.40(19) . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
N2 C11 C10 123.2(2) . . ?
N2 C11 H11A 118.4 . . ?
C10 C11 H11A 118.4 . . ?
O3 C12 O4 125.9(2) . . ?
O3 C12 C9 117.45(19) . . ?
O4 C12 C9 116.69(18) . . ?
C12 O3 Eu1 158.76(16) . . ?
C12 O4 Eu1 132.09(14) . 3_656 ?
C17 N3 C13 117.44(18) . . ?
C17 N3 Cu1 122.78(15) . . ?
C13 N3 Cu1 118.79(15) . . ?
N3 C13 C14 123.2(2) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 117.99(19) . . ?
C14 C15 C18 121.98(18) . . ?
C16 C15 C18 119.97(18) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
N3 C17 C16 122.9(2) . . ?
N3 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
O6 C18 O5 125.80(18) . . ?
O6 C18 C15 117.00(18) . . ?
O5 C18 C15 117.19(18) . . ?
C18 O5 Eu1 136.41(14) . 1_665 ?
C18 O6 Eu1 149.02(15) . 3_766 ?
C19 O7 Eu1 129.21(16) . . ?
O7 C19 N4 124.8(3) . . ?
O7 C19 H19A 117.6 . . ?
N4 C19 H19A 117.6 . . ?
C19 N4 C20 120.9(3) . . ?
C19 N4 C21 121.8(3) . . ?
C20 N4 C21 117.3(3) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1S O1S C2S 142.9(12) . 2_646 ?
O1S C1S N1S 134.1(12) . . ?
O1S C1S H1S 112.9 . . ?
N1S C1S H1S 112.9 . . ?
C1S N1S C2S 120.1(11) . . ?
C1S N1S C3S 113.9(12) . . ?
C2S N1S C3S 126.0(12) . . ?
N1S C2S O1S 155.0(11) . 2_656 ?
N2S C4S C5S 161(2) . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.183

