# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1833454'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H64 Cu2 I2 N12 O8 P4'
_chemical_formula_sum            'C36 H64 Cu2 I2 N12 O8 P4'
_chemical_formula_weight         1297.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7429(11)
_cell_length_b                   12.6570(18)
_cell_length_c                   13.3551(19)
_cell_angle_alpha                107.207(5)
_cell_angle_beta                 98.563(4)
_cell_angle_gamma                99.439(5)
_cell_volume                     1205.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8647
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.356
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19488
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4410
_reflns_number_gt                3216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+29.5995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4410
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5426(16) 0.4272(9) 0.2365(8) 0.037(3) Uani 1 1 d . . . . .
H1A H 0.4327 0.4504 0.2503 0.045 Uiso 1 1 calc R U . . .
H1B H 0.6401 0.4934 0.2696 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3978(15) 0.1956(9) 0.2219(8) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.4121 0.1336 0.2490 0.047 Uiso 1 1 calc R U . . .
H2B H 0.2834 0.2133 0.2329 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7581(15) 0.2751(10) 0.2371(9) 0.042(3) Uani 1 1 d . . . . .
H3A H 0.8646 0.3359 0.2634 0.051 Uiso 1 1 calc R U . . .
H3B H 0.7865 0.2102 0.2550 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6754(17) 0.3408(12) 0.0861(10) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.7851 0.3990 0.1118 0.058 Uiso 1 1 calc R U . . .
H4B H 0.6511 0.3156 0.0084 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5643(16) 0.1445(10) 0.0763(10) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.6032 0.0840 0.0981 0.054 Uiso 1 1 calc R U . . .
H5B H 0.5454 0.1217 -0.0012 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2399(15) 0.1299(9) 0.0317(9) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.0697(16) 0.1473(13) 0.0671(11) 0.057(4) Uani 1 1 d . . . . .
H7A H 0.0875 0.2232 0.1153 0.086 Uiso 1 1 calc R U . . .
H7B H 0.0346 0.0943 0.1029 0.086 Uiso 1 1 calc R U . . .
H7C H -0.0224 0.1355 0.0057 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3824(17) 0.3976(9) 0.0559(9) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.371(2) 0.3552(12) -0.0619(9) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.4865 0.3752 -0.0771 0.082 Uiso 1 1 calc R U . . .
H9B H 0.2878 0.3888 -0.0965 0.082 Uiso 1 1 calc R U . . .
H9C H 0.3295 0.2742 -0.0882 0.082 Uiso 1 1 calc R U . . .
C11 C 0.5801(14) 0.2809(9) 0.6952(9) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.5490 0.3498 0.7356 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4694 0.2253 0.6590 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9141(14) 0.3876(9) 0.6832(8) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.9997 0.4050 0.6411 0.041 Uiso 1 1 calc R U . . .
H12B H 0.9007 0.4586 0.7315 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7609(17) 0.1753(9) 0.5310(9) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.6521 0.1179 0.4948 0.054 Uiso 1 1 calc R U . . .
H13B H 0.8268 0.1848 0.4768 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8667(15) 0.3046(10) 0.8196(9) 0.041(3) Uani 1 1 d . . . . .
H14A H 0.8605 0.3790 0.8648 0.049 Uiso 1 1 calc R U . . .
H14B H 0.9227 0.2678 0.8657 0.049 Uiso 1 1 calc R U . . .
C15 C 1.0229(14) 0.2185(9) 0.6812(10) 0.042(3) Uani 1 1 d . . . . .
H15A H 1.0790 0.1828 0.7283 0.051 Uiso 1 1 calc R U . . .
H15B H 1.1102 0.2398 0.6416 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8295(16) 0.0225(11) 0.5897(9) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.9521(17) -0.0231(11) 0.6605(11) 0.051(3) Uani 1 1 d . . . . .
H17A H 0.9693 0.0229 0.7342 0.076 Uiso 1 1 calc R U . . .
H17B H 1.0657 -0.0206 0.6398 0.076 Uiso 1 1 calc R U . . .
H17C H 0.8977 -0.0999 0.6519 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6283(15) 0.1378(10) 0.7836(8) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.4409(17) 0.0713(10) 0.7322(10) 0.048(3) Uani 1 1 d . . . . .
H19A H 0.4087 0.0773 0.6621 0.072 Uiso 1 1 calc R U . . .
H19B H 0.3601 0.1009 0.7754 0.072 Uiso 1 1 calc R U . . .
H19C H 0.4340 -0.0068 0.7260 0.072 Uiso 1 1 calc R U . . .
N1 N 0.5321(13) 0.3901(8) 0.1217(7) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.3931(12) 0.1574(8) 0.1079(7) 0.038(2) Uani 1 1 d . . . . .
N3 N 0.7039(12) 0.2450(8) 0.1215(7) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.6828(12) 0.2385(8) 0.7702(7) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.9813(11) 0.3195(8) 0.7458(7) 0.034(2) Uani 1 1 d . . . . .
N6 N 0.8685(13) 0.1333(8) 0.6036(7) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.2650(14) 0.4376(9) 0.0937(8) 0.065(3) Uani 1 1 d . . . . .
O2 O 0.2419(12) 0.0916(8) -0.0645(7) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.7256(12) 0.1023(8) 0.8417(7) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.7052(14) -0.0437(7) 0.5227(8) 0.065(3) Uani 1 1 d . . . . .
P1 P 0.5773(4) 0.3208(2) 0.3016(2) 0.0310(6) Uani 1 1 d . . . . .
P2 P 0.6977(4) 0.3106(2) 0.5939(2) 0.0283(6) Uani 1 1 d . . . . .
Cu1 Cu 0.57899(18) 0.38696(11) 0.47726(10) 0.0319(3) Uani 1 1 d . . . . .
I1 I 0.23263(10) 0.39538(6) 0.46339(6) 0.0394(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.450(13) . ?
C1 P1 1.839(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.448(14) . ?
C2 P1 1.849(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N3 1.453(14) . ?
C3 P1 1.834(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.434(15) . ?
C4 N3 1.461(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.433(15) . ?
C5 N2 1.469(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O2 1.236(14) . ?
C6 N2 1.364(14) . ?
C6 C7 1.492(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O1 1.215(15) . ?
C8 N1 1.381(15) . ?
C8 C9 1.487(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 N4 1.464(13) . ?
C11 P2 1.832(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N5 1.469(13) . ?
C12 P2 1.834(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N6 1.458(14) . ?
C13 P2 1.851(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N5 1.452(14) . ?
C14 N4 1.472(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N5 1.431(14) . ?
C15 N6 1.487(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O4 1.210(14) . ?
C16 N6 1.335(15) . ?
C16 C17 1.537(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O3 1.230(13) . ?
C18 N4 1.347(14) . ?
C18 C19 1.499(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P1 Cu1 2.243(3) . ?
P2 Cu1 2.227(3) . ?
Cu1 I1 2.6824(15) . ?
Cu1 I1 2.7187(15) 2_666 ?
I1 Cu1 2.7186(15) 2_666 ?

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
N1 C1 P1 115.2(7) . . ?
N1 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 P1 115.0(8) . . ?
N2 C2 H2A 108.5 . . ?
P1 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
P1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N3 C3 P1 110.1(8) . . ?
N3 C3 H3A 109.6 . . ?
P1 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
P1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 N3 114.7(9) . . ?
N1 C4 H4A 108.6 . . ?
N3 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
N3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N3 C5 N2 114.1(9) . . ?
N3 C5 H5A 108.7 . . ?
N2 C5 H5A 108.7 . . ?
N3 C5 H5B 108.7 . . ?
N2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O2 C6 N2 120.7(11) . . ?
O2 C6 C7 120.7(11) . . ?
N2 C6 C7 118.6(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N1 120.6(11) . . ?
O1 C8 C9 121.5(11) . . ?
N1 C8 C9 117.9(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C11 P2 114.3(7) . . ?
N4 C11 H11A 108.7 . . ?
P2 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
P2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N5 C12 P2 110.5(7) . . ?
N5 C12 H12A 109.5 . . ?
P2 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N6 C13 P2 115.8(8) . . ?
N6 C13 H13A 108.3 . . ?
P2 C13 H13A 108.3 . . ?
N6 C13 H13B 108.3 . . ?
P2 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N5 C14 N4 115.9(9) . . ?
N5 C14 H14A 108.3 . . ?
N4 C14 H14A 108.3 . . ?
N5 C14 H14B 108.3 . . ?
N4 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N5 C15 N6 115.7(9) . . ?
N5 C15 H15A 108.4 . . ?
N6 C15 H15A 108.4 . . ?
N5 C15 H15B 108.4 . . ?
N6 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
O4 C16 N6 123.2(11) . . ?
O4 C16 C17 118.7(12) . . ?
N6 C16 C17 118.1(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N4 121.5(11) . . ?
O3 C18 C19 119.3(11) . . ?
N4 C18 C19 119.0(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 N1 C4 125.5(10) . . ?
C8 N1 C1 118.5(10) . . ?
C4 N1 C1 115.8(9) . . ?
C6 N2 C2 123.4(9) . . ?
C6 N2 C5 120.3(9) . . ?
C2 N2 C5 116.3(9) . . ?
C5 N3 C3 112.0(9) . . ?
C5 N3 C4 115.7(9) . . ?
C3 N3 C4 113.6(9) . . ?
C18 N4 C11 124.1(9) . . ?
C18 N4 C14 119.8(9) . . ?
C11 N4 C14 115.5(8) . . ?
C15 N5 C14 115.9(9) . . ?
C15 N5 C12 113.1(9) . . ?
C14 N5 C12 110.5(8) . . ?
C16 N6 C13 118.1(9) . . ?
C16 N6 C15 126.1(10) . . ?
C13 N6 C15 115.6(9) . . ?
C3 P1 C1 96.8(5) . . ?
C3 P1 C2 97.2(5) . . ?
C1 P1 C2 103.7(5) . . ?
C3 P1 Cu1 128.3(4) . . ?
C1 P1 Cu1 111.4(3) . . ?
C2 P1 Cu1 115.7(4) . . ?
C12 P2 C11 97.9(5) . . ?
C12 P2 C13 98.3(5) . . ?
C11 P2 C13 103.3(6) . . ?
C12 P2 Cu1 118.0(4) . . ?
C11 P2 Cu1 121.5(3) . . ?
C13 P2 Cu1 114.1(4) . . ?
P2 Cu1 P1 122.65(11) . . ?
P2 Cu1 I1 117.43(9) . . ?
P1 Cu1 I1 98.58(9) . . ?
P2 Cu1 I1 106.90(8) . 2_666 ?
P1 Cu1 I1 102.87(8) . 2_666 ?
I1 Cu1 I1 106.70(5) . 2_666 ?
Cu1 I1 Cu1 73.30(5) . 2_666 ?

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
C5 H5A O2 0.97 2.65 3.531(15) 151.1 2_655
C7 H7C O3 0.96 2.59 3.548(16) 179.1 1_454
C9 H9C O2 0.96 2.43 3.309(17) 153.0 .
C12 H12A I1 0.97 3.17 4.119(11) 164.8 1_655
C14 H14A O1 0.97 2.60 3.497(16) 153.4 2_666
C19 H19A O4 0.96 2.38 3.318(16) 165.7 2_656
C19 H19B O2 0.96 2.47 3.283(16) 141.9 1_556

_refine_diff_density_max         2.774
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.238

_shelxl_version_number           2013-4


_exptl_crystal_preparation       Luminescent
