# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_200k
_database_code_depnum_ccdc_archive 'CCDC 2039835'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 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         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2984(6)
_cell_length_b                   13.0766(7)
_cell_length_c                   13.0960(7)
_cell_angle_alpha                74.6019(8)
_cell_angle_beta                 67.9382(8)
_cell_angle_gamma                87.6692(8)
_cell_volume                     1877.72(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2986
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.53

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_F_000             1140
_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    4.472
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26788
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         28.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9483
_reflns_number_gt                5719
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0400P)²+0.3000P] 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         9483
_refine_ls_number_parameters     442
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.009
_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
Cu1 Cu 0.43223(4) 0.51220(4) 0.19191(4) 0.02182(13) Uani 1 1 d . . . . .
Cu2 Cu 0.56215(4) 0.47557(4) 0.31271(4) 0.02192(13) Uani 1 1 d . . . . .
I1 I 0.68261(3) -0.11474(2) 0.06678(3) 0.03773(10) Uani 1 1 d . . . . .
I2 I -0.08955(3) 0.10099(3) 0.84889(3) 0.05821(13) Uani 1 1 d . . . . .
I3 I 1.08365(3) 0.88608(3) -0.34360(3) 0.06295(14) Uani 1 1 d . . . . .
I4 I 0.31283(3) 1.10093(2) 0.43879(3) 0.03849(10) Uani 1 1 d . . . . .
O1 O 0.5039(3) 0.3846(2) 0.1468(3) 0.0299(7) Uani 1 1 d . . . . .
O2 O 0.5813(3) 0.3362(2) 0.2804(3) 0.0339(8) Uani 1 1 d . . . . .
O3 O 0.3108(3) 0.4169(2) 0.3254(3) 0.0326(8) Uani 1 1 d . . . . .
O4 O 0.4086(3) 0.4187(2) 0.4384(3) 0.0324(8) Uani 1 1 d . . . . .
O5 O 0.5701(3) 0.5985(2) 0.0740(3) 0.0328(8) Uani 1 1 d . . . . .
O6 O 0.6902(3) 0.5403(2) 0.1658(3) 0.0361(8) Uani 1 1 d . . . . .
O7 O 0.3862(3) 0.6332(2) 0.2578(3) 0.0353(8) Uani 1 1 d . . . . .
O8 O 0.5236(3) 0.6170(2) 0.3328(3) 0.0305(7) Uani 1 1 d . . . . .
C1 C 0.5556(4) 0.3194(3) 0.2016(4) 0.0241(10) Uani 1 1 d . . . . .
C2 C 0.5862(4) 0.2182(3) 0.1696(4) 0.0244(10) Uani 1 1 d . . . . .
C3 C 0.6498(4) 0.1464(4) 0.2209(4) 0.0343(11) Uani 1 1 d . . . . .
H3 H 0.674530 0.163012 0.275529 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6768(4) 0.0518(3) 0.1930(4) 0.0350(12) Uani 1 1 d . . . . .
H4 H 0.720237 0.003186 0.228105 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6405(4) 0.0275(3) 0.1135(4) 0.0305(11) Uani 1 1 d . . . . .
C6 C 0.5774(4) 0.0986(3) 0.0614(4) 0.0309(11) Uani 1 1 d . . . . .
H6 H 0.553127 0.082064 0.006449 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5505(4) 0.1930(3) 0.0900(4) 0.0300(11) Uani 1 1 d . . . . .
H7 H 0.506906 0.241440 0.054828 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3208(4) 0.3932(3) 0.4214(4) 0.0262(10) Uani 1 1 d . . . . .
C9 C 0.2211(4) 0.3282(3) 0.5228(4) 0.0250(10) Uani 1 1 d . . . . .
C10 C 0.1182(4) 0.3008(4) 0.5134(4) 0.0336(11) Uani 1 1 d . . . . .
H10 H 0.109310 0.325829 0.442135 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0287(4) 0.2379(4) 0.6058(4) 0.0390(13) Uani 1 1 d . . . . .
H11 H -0.041443 0.219539 0.598466 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0422(4) 0.2021(4) 0.7085(4) 0.0350(12) Uani 1 1 d . . . . .
C13 C 0.1430(4) 0.2282(4) 0.7209(4) 0.0355(12) Uani 1 1 d . . . . .
H13 H 0.150806 0.203229 0.792702 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2321(4) 0.2907(3) 0.6285(4) 0.0299(11) Uani 1 1 d . . . . .
H14 H 0.301997 0.308728 0.636616 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6698(4) 0.5946(3) 0.0804(4) 0.0258(10) Uani 1 1 d . . . . .
C16 C 0.7702(4) 0.6575(3) -0.0195(4) 0.0274(10) Uani 1 1 d . . . . .
C17 C 0.7568(4) 0.7012(3) -0.1229(4) 0.0312(11) Uani 1 1 d . . . . .
H17 H 0.685325 0.687150 -0.130264 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8466(4) 0.7646(3) -0.2148(4) 0.0339(11) Uani 1 1 d . . . . .
H18 H 0.837248 0.794767 -0.285213 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9507(4) 0.7839(4) -0.2031(4) 0.0404(13) Uani 1 1 d . . . . .
C20 C 0.9665(4) 0.7402(4) -0.1022(5) 0.0492(15) Uani 1 1 d . . . . .
H20 H 1.038344 0.753768 -0.095276 0.059 Uiso 1 1 calc R U . . .
C21 C 0.8773(4) 0.6770(4) -0.0121(4) 0.0414(13) Uani 1 1 d . . . . .
H21 H 0.888351 0.645573 0.057194 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4431(4) 0.6658(3) 0.3068(4) 0.0243(10) Uani 1 1 d . . . . .
C23 C 0.4132(4) 0.7675(3) 0.3370(4) 0.0237(10) Uani 1 1 d . . . . .
C24 C 0.3454(4) 0.8374(4) 0.2890(4) 0.0322(11) Uani 1 1 d . . . . .
H24 H 0.317576 0.818645 0.237416 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3181(4) 0.9333(4) 0.3153(4) 0.0345(11) Uani 1 1 d . . . . .
H25 H 0.273328 0.980934 0.281052 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3571(4) 0.9586(3) 0.3926(4) 0.0297(11) Uani 1 1 d . . . . .
C27 C 0.4239(4) 0.8894(3) 0.4422(4) 0.0311(11) Uani 1 1 d . . . . .
H27 H 0.450399 0.907472 0.494980 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4511(4) 0.7946(3) 0.4143(4) 0.0287(10) Uani 1 1 d . . . . .
H28 H 0.496289 0.747271 0.448331 0.034 Uiso 1 1 calc R U . . .
O9 O 0.3288(3) 0.5488(2) 0.0883(3) 0.0286(7) Uani 1 1 d D U . . .
H9O H 0.376941 0.555787 0.005973 0.034 Uiso 1 1 d R U . A .
C29A C 0.2303(9) 0.6132(10) 0.0990(9) 0.045(3) Uani 0.533(10) 1 d D U P A 1
H29A H 0.211066 0.626135 0.029943 0.054 Uiso 0.533(10) 1 calc R U P A 1
H29B H 0.248858 0.682675 0.107649 0.054 Uiso 0.533(10) 1 calc R U P A 1
C30A C 0.1291(9) 0.5553(9) 0.2019(10) 0.072(4) Uani 0.533(10) 1 d D U P A 1
H30A H 0.060262 0.597761 0.211353 0.108 Uiso 0.533(10) 1 calc R U P A 1
H30B H 0.111409 0.486848 0.192348 0.108 Uiso 0.533(10) 1 calc R U P A 1
H30C H 0.149054 0.543168 0.269753 0.108 Uiso 0.533(10) 1 calc R U P A 1
C29B C 0.2198(13) 0.5969(15) 0.1373(14) 0.052(3) Uiso 0.467(10) 1 d D U P A 2
H29C H 0.238367 0.669793 0.137541 0.062 Uiso 0.467(10) 1 calc R U P A 2
H29D H 0.178373 0.555466 0.217821 0.062 Uiso 0.467(10) 1 calc R U P A 2
C30B C 0.1385(12) 0.6024(11) 0.0736(12) 0.067(4) Uiso 0.467(10) 1 d D U P A 2
H30D H 0.066732 0.635482 0.110689 0.101 Uiso 0.467(10) 1 calc R U P A 2
H30E H 0.178024 0.644786 -0.005768 0.101 Uiso 0.467(10) 1 calc R U P A 2
H30F H 0.117983 0.530370 0.074574 0.101 Uiso 0.467(10) 1 calc R U P A 2
O10 O 0.6704(3) 0.4457(2) 0.4109(3) 0.0316(7) Uani 1 1 d . . . . .
H10O H 0.661562 0.503139 0.424699 0.038 Uiso 1 1 d R U . . .
C31 C 0.7924(5) 0.4285(6) 0.3558(6) 0.075(2) Uani 1 1 d . . . . .
H31A H 0.831749 0.494191 0.295648 0.091 Uiso 1 1 calc R U . . .
H31B H 0.797955 0.371348 0.317724 0.091 Uiso 1 1 calc R U . . .
C32 C 0.8536(7) 0.4003(6) 0.4312(8) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.847465 0.455799 0.470450 0.159 Uiso 1 1 calc R U . . .
H32B H 0.936539 0.393142 0.387333 0.159 Uiso 1 1 calc R U . . .
H32C H 0.818920 0.332612 0.487844 0.159 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.948(3) . ?
Cu1 O7 1.963(3) . ?
Cu1 O3 1.968(3) . ?
Cu1 O1 1.980(3) . ?
Cu1 O9 2.143(3) . ?
Cu1 Cu2 2.5922(7) . ?
Cu2 O8 1.951(3) . ?
Cu2 O2 1.964(3) . ?
Cu2 O6 1.966(3) . ?
Cu2 O4 1.990(3) . ?
Cu2 O10 2.134(3) . ?
I1 C5 2.095(4) . ?
I2 C12 2.097(4) . ?
I3 C19 2.111(4) . ?
I4 C26 2.096(4) . ?
O1 C1 1.272(5) . ?
O2 C1 1.258(5) . ?
O3 C8 1.264(5) . ?
O4 C8 1.255(5) . ?
O5 C15 1.259(5) . ?
O6 C15 1.262(5) . ?
O7 C22 1.261(5) . ?
O8 C22 1.262(5) . ?
C1 C2 1.484(6) . ?
C2 C7 1.388(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(6) . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.501(6) . ?
C9 C10 1.386(6) . ?
C9 C14 1.397(6) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(6) . ?
C13 C14 1.373(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.486(6) . ?
C16 C17 1.391(6) . ?
C16 C21 1.394(6) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(7) . ?
C20 C21 1.364(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.481(6) . ?
C23 C28 1.387(6) . ?
C23 C24 1.397(6) . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(6) . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O9 C29A 1.431(10) . ?
O9 C29B 1.451(14) . ?
O9 H9O 0.9967 . ?
C29A C30A 1.488(12) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C29B C30B 1.514(15) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
O10 C31 1.438(6) . ?
O10 H10O 0.8125 . ?
C31 C32 1.421(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
O5 Cu1 O7 89.03(14) . . ?
O5 Cu1 O3 170.20(13) . . ?
O7 Cu1 O3 91.37(14) . . ?
O5 Cu1 O1 88.98(13) . . ?
O7 Cu1 O1 166.00(13) . . ?
O3 Cu1 O1 88.26(13) . . ?
O5 Cu1 O9 93.79(12) . . ?
O7 Cu1 O9 95.05(12) . . ?
O3 Cu1 O9 95.93(12) . . ?
O1 Cu1 O9 98.91(12) . . ?
O5 Cu1 Cu2 84.12(9) . . ?
O7 Cu1 Cu2 83.77(9) . . ?
O3 Cu1 Cu2 86.18(9) . . ?
O1 Cu1 Cu2 82.24(9) . . ?
O9 Cu1 Cu2 177.60(8) . . ?
O8 Cu2 O2 170.34(13) . . ?
O8 Cu2 O6 89.60(13) . . ?
O2 Cu2 O6 90.75(14) . . ?
O8 Cu2 O4 88.50(13) . . ?
O2 Cu2 O4 88.82(13) . . ?
O6 Cu2 O4 165.98(13) . . ?
O8 Cu2 O10 95.52(12) . . ?
O2 Cu2 O10 94.06(12) . . ?
O6 Cu2 O10 95.46(13) . . ?
O4 Cu2 O10 98.55(12) . . ?
O8 Cu2 Cu1 84.59(9) . . ?
O2 Cu2 Cu1 85.84(9) . . ?
O6 Cu2 Cu1 84.07(10) . . ?
O4 Cu2 Cu1 81.92(9) . . ?
O10 Cu2 Cu1 179.52(9) . . ?
C1 O1 Cu1 123.7(3) . . ?
C1 O2 Cu2 120.8(3) . . ?
C8 O3 Cu1 119.6(3) . . ?
C8 O4 Cu2 123.2(3) . . ?
C15 O5 Cu1 123.0(3) . . ?
C15 O6 Cu2 121.6(3) . . ?
C22 O7 Cu1 122.4(3) . . ?
C22 O8 Cu2 122.2(3) . . ?
O2 C1 O1 123.7(4) . . ?
O2 C1 C2 119.1(4) . . ?
O1 C1 C2 117.2(4) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 120.7(4) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 I1 120.9(3) . . ?
C6 C5 I1 118.8(3) . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 125.1(4) . . ?
O4 C8 C9 117.2(4) . . ?
O3 C8 C9 117.7(4) . . ?
C10 C9 C14 118.5(4) . . ?
C10 C9 C8 121.3(4) . . ?
C14 C9 C8 120.1(4) . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 I2 120.1(4) . . ?
C13 C12 I2 118.6(4) . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O5 C15 O6 124.2(4) . . ?
O5 C15 C16 117.8(4) . . ?
O6 C15 C16 117.9(4) . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 C15 119.6(4) . . ?
C21 C16 C15 121.9(4) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 I3 120.6(4) . . ?
C18 C19 I3 118.0(4) . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C16 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
O7 C22 O8 124.4(4) . . ?
O7 C22 C23 118.2(4) . . ?
O8 C22 C23 117.4(4) . . ?
C28 C23 C24 118.9(4) . . ?
C28 C23 C22 120.6(4) . . ?
C24 C23 C22 120.5(4) . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 I4 120.0(3) . . ?
C27 C26 I4 119.3(3) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C29A O9 Cu1 129.5(6) . . ?
C29B O9 Cu1 114.9(6) . . ?
C29A O9 H9O 110.2 . . ?
C29B O9 H9O 128.4 . . ?
Cu1 O9 H9O 112.1 . . ?
O9 C29A C30A 107.7(8) . . ?
O9 C29A H29A 110.2 . . ?
C30A C29A H29A 110.2 . . ?
O9 C29A H29B 110.2 . . ?
C30A C29A H29B 110.2 . . ?
H29A C29A H29B 108.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O9 C29B C30B 113.4(12) . . ?
O9 C29B H29C 108.9 . . ?
C30B C29B H29C 108.9 . . ?
O9 C29B H29D 108.9 . . ?
C30B C29B H29D 108.9 . . ?
H29C C29B H29D 107.7 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31 O10 Cu2 118.9(3) . . ?
C31 O10 H10O 112.1 . . ?
Cu2 O10 H10O 93.7 . . ?
O10 C31 C32 114.1(6) . . ?
O10 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
O10 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O2 C1 O1 -8.3(6) . . . . ?
Cu2 O2 C1 C2 171.8(3) . . . . ?
Cu1 O1 C1 O2 -10.3(6) . . . . ?
Cu1 O1 C1 C2 169.5(3) . . . . ?
O2 C1 C2 C7 174.5(4) . . . . ?
O1 C1 C2 C7 -5.4(6) . . . . ?
O2 C1 C2 C3 -4.4(6) . . . . ?
O1 C1 C2 C3 175.7(4) . . . . ?
C7 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 I1 178.9(4) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
I1 C5 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 C2 0.4(7) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C1 C2 C7 C6 -179.1(4) . . . . ?
Cu2 O4 C8 O3 -13.2(6) . . . . ?
Cu2 O4 C8 C9 165.9(3) . . . . ?
Cu1 O3 C8 O4 -6.2(6) . . . . ?
Cu1 O3 C8 C9 174.7(3) . . . . ?
O4 C8 C9 C10 176.7(4) . . . . ?
O3 C8 C9 C10 -4.1(6) . . . . ?
O4 C8 C9 C14 -5.5(6) . . . . ?
O3 C8 C9 C14 173.6(4) . . . . ?
C14 C9 C10 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 177.6(4) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C10 C11 C12 I2 -177.5(4) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
I2 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
C8 C9 C14 C13 -177.8(4) . . . . ?
Cu1 O5 C15 O6 -4.6(6) . . . . ?
Cu1 O5 C15 C16 174.9(3) . . . . ?
Cu2 O6 C15 O5 -12.1(6) . . . . ?
Cu2 O6 C15 C16 168.5(3) . . . . ?
O5 C15 C16 C17 -12.2(6) . . . . ?
O6 C15 C16 C17 167.3(4) . . . . ?
O5 C15 C16 C21 165.9(4) . . . . ?
O6 C15 C16 C21 -14.6(7) . . . . ?
C21 C16 C17 C18 -1.7(7) . . . . ?
C15 C16 C17 C18 176.4(4) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C17 C18 C19 I3 -177.8(4) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
I3 C19 C20 C21 178.1(4) . . . . ?
C19 C20 C21 C16 -1.2(9) . . . . ?
C17 C16 C21 C20 2.2(8) . . . . ?
C15 C16 C21 C20 -175.9(5) . . . . ?
Cu1 O7 C22 O8 -10.3(6) . . . . ?
Cu1 O7 C22 C23 170.3(3) . . . . ?
Cu2 O8 C22 O7 -5.7(6) . . . . ?
Cu2 O8 C22 C23 173.7(3) . . . . ?
O7 C22 C23 C28 164.2(4) . . . . ?
O8 C22 C23 C28 -15.3(6) . . . . ?
O7 C22 C23 C24 -15.1(6) . . . . ?
O8 C22 C23 C24 165.4(4) . . . . ?
C28 C23 C24 C25 1.5(7) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C24 C25 C26 I4 -178.0(3) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
I4 C26 C27 C28 178.5(3) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C24 C23 C28 C27 -0.9(7) . . . . ?
C22 C23 C28 C27 179.7(4) . . . . ?
Cu1 O9 C29A C30A -70.7(13) . . . . ?
Cu1 O9 C29B C30B -169.0(10) . . . . ?
Cu2 O10 C31 C32 -174.8(5) . . . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_220k
_database_code_depnum_ccdc_archive 'CCDC 2039836'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT110_220k                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
_vrf_PLAT112_220k                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       c/2        100 %Fit  
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
_vrf_PLAT113_220k                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check 
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3110(7)
_cell_length_b                   13.0867(7)
_cell_length_c                   13.1261(7)
_cell_angle_alpha                74.6390(9)
_cell_angle_beta                 67.9332(8)
_cell_angle_gamma                87.7934(9)
_cell_volume                     1885.41(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    2527
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.22

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_F_000             1140
_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    4.454
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26950
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         28.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9538
_reflns_number_gt                5066
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9538
_refine_ls_number_parameters     449
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.997
_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
Cu1 Cu 0.43318(5) 0.51388(4) 0.19131(5) 0.02454(15) Uani 1 1 d . . . . .
Cu2 Cu 0.56309(5) 0.47765(4) 0.31180(5) 0.02452(15) Uani 1 1 d . . . . .
I1 I 0.68337(3) -0.11186(3) 0.06632(3) 0.04237(12) Uani 1 1 d . . . . .
I2 I -0.08834(4) 0.10325(4) 0.84748(4) 0.06489(16) Uani 1 1 d . . . . .
I3 I 1.08398(4) 0.88827(4) -0.34402(4) 0.06856(17) Uani 1 1 d . . . . .
I4 I 0.31355(3) 1.10234(3) 0.43762(3) 0.04302(13) Uani 1 1 d . . . . .
O1 O 0.5003(3) 0.3849(3) 0.1492(3) 0.0395(10) Uani 1 1 d . . . . .
O2 O 0.5858(4) 0.3405(3) 0.2751(4) 0.0459(11) Uani 1 1 d . . . . .
O3 O 0.3113(3) 0.4228(3) 0.3261(3) 0.0459(11) Uani 1 1 d . . . . .
O4 O 0.4128(3) 0.4158(3) 0.4362(3) 0.0406(10) Uani 1 1 d . . . . .
O5 O 0.5722(3) 0.5971(3) 0.0724(3) 0.0404(10) Uani 1 1 d . . . . .
O6 O 0.6900(3) 0.5465(3) 0.1674(3) 0.0488(11) Uani 1 1 d . . . . .
O7 O 0.3895(4) 0.6374(3) 0.2532(4) 0.0480(11) Uani 1 1 d . . . . .
O8 O 0.5193(3) 0.6170(3) 0.3360(3) 0.0389(10) Uani 1 1 d . . . . .
C1 C 0.5552(4) 0.3216(4) 0.2002(4) 0.0286(12) Uani 1 1 d . . . . .
C2 C 0.5866(4) 0.2207(4) 0.1688(4) 0.0287(12) Uani 1 1 d . . . . .
C3 C 0.6507(5) 0.1499(4) 0.2188(5) 0.0373(14) Uani 1 1 d . . . . .
H3 H 0.675793 0.166679 0.272171 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6783(5) 0.0546(4) 0.1910(5) 0.0415(15) Uani 1 1 d . . . . .
H4 H 0.721994 0.007194 0.225081 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6410(5) 0.0298(4) 0.1128(5) 0.0330(13) Uani 1 1 d . . . . .
C6 C 0.5770(5) 0.1004(4) 0.0619(5) 0.0356(13) Uani 1 1 d . . . . .
H6 H 0.551828 0.083379 0.008735 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5508(5) 0.1948(4) 0.0895(5) 0.0336(13) Uani 1 1 d . . . . .
H7 H 0.508120 0.242578 0.054343 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3216(5) 0.3941(4) 0.4217(5) 0.0292(12) Uani 1 1 d . . . . .
C9 C 0.2222(5) 0.3298(4) 0.5215(4) 0.0305(12) Uani 1 1 d . . . . .
C10 C 0.1196(5) 0.3043(4) 0.5127(5) 0.0411(14) Uani 1 1 d . . . . .
H10 H 0.110278 0.330312 0.442699 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0302(5) 0.2414(5) 0.6046(5) 0.0457(16) Uani 1 1 d . . . . .
H11 H -0.039258 0.223567 0.597232 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0434(5) 0.2047(4) 0.7078(5) 0.0417(15) Uani 1 1 d . . . . .
C13 C 0.1440(5) 0.2298(4) 0.7194(5) 0.0379(14) Uani 1 1 d . . . . .
H13 H 0.151745 0.204898 0.790199 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2343(5) 0.2919(4) 0.6267(4) 0.0327(13) Uani 1 1 d . . . . .
H14 H 0.304001 0.308714 0.634213 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6710(5) 0.5967(4) 0.0800(4) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.7704(4) 0.6606(4) -0.0192(4) 0.0296(12) Uani 1 1 d . . . . .
C17 C 0.7583(5) 0.7026(4) -0.1235(4) 0.0340(13) Uani 1 1 d . . . . .
H17 H 0.688181 0.687691 -0.131281 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8486(5) 0.7661(4) -0.2155(5) 0.0382(14) Uani 1 1 d . . . . .
H18 H 0.839726 0.795044 -0.285373 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9505(5) 0.7862(4) -0.2037(5) 0.0417(15) Uani 1 1 d . . . . .
C20 C 0.9660(5) 0.7448(5) -0.1021(5) 0.0502(17) Uani 1 1 d . . . . .
H20 H 1.036275 0.760315 -0.094979 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8772(5) 0.6809(4) -0.0121(5) 0.0416(15) Uani 1 1 d . . . . .
H21 H 0.888398 0.649862 0.056227 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4445(5) 0.6668(4) 0.3046(4) 0.0279(12) Uani 1 1 d . . . . .
C23 C 0.4134(4) 0.7693(4) 0.3357(4) 0.0276(12) Uani 1 1 d . . . . .
C24 C 0.3469(5) 0.8396(4) 0.2872(5) 0.0383(14) Uani 1 1 d . . . . .
H24 H 0.320438 0.821685 0.235237 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3190(5) 0.9348(4) 0.3140(5) 0.0392(14) Uani 1 1 d . . . . .
H25 H 0.274451 0.981676 0.280511 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3578(5) 0.9598(4) 0.3909(5) 0.0357(14) Uani 1 1 d . . . . .
C27 C 0.4237(5) 0.8909(4) 0.4414(5) 0.0360(13) Uani 1 1 d . . . . .
H27 H 0.449664 0.908820 0.493706 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4500(4) 0.7970(4) 0.4140(4) 0.0296(12) Uani 1 1 d . . . . .
H28 H 0.493737 0.749925 0.448545 0.036 Uiso 1 1 calc R U . . .
O9 O 0.3279(3) 0.5490(3) 0.0900(3) 0.0318(8) Uani 1 1 d D U . . .
H9O H 0.376090 0.555966 0.007706 0.038 Uiso 1 1 d R U . A .
C29A C 0.2318(9) 0.6165(8) 0.1019(11) 0.044(4) Uani 0.519(11) 1 d D U P A 1
H29A H 0.214465 0.634964 0.032441 0.053 Uiso 0.519(11) 1 calc R U P A 1
H29B H 0.250465 0.682169 0.116307 0.053 Uiso 0.519(11) 1 calc R U P A 1
C30A C 0.1282(12) 0.5530(12) 0.2027(13) 0.101(7) Uani 0.519(11) 1 d D U P A 1
H30A H 0.059998 0.594950 0.214974 0.151 Uiso 0.519(11) 1 calc R U P A 1
H30B H 0.111196 0.488288 0.187100 0.151 Uiso 0.519(11) 1 calc R U P A 1
H30C H 0.146991 0.535225 0.270489 0.151 Uiso 0.519(11) 1 calc R U P A 1
C29B C 0.2138(12) 0.5832(13) 0.1412(13) 0.050(3) Uiso 0.481(11) 1 d D U P A 2
H29C H 0.222487 0.648969 0.160513 0.060 Uiso 0.481(11) 1 calc R U P A 2
H29D H 0.171545 0.529462 0.212960 0.060 Uiso 0.481(11) 1 calc R U P A 2
C30B C 0.1396(13) 0.6025(11) 0.0714(12) 0.065(4) Uiso 0.481(11) 1 d D U P A 2
H30D H 0.064206 0.625323 0.114101 0.097 Uiso 0.481(11) 1 calc R U P A 2
H30E H 0.178721 0.657349 0.001061 0.097 Uiso 0.481(11) 1 calc R U P A 2
H30F H 0.127625 0.537479 0.053667 0.097 Uiso 0.481(11) 1 calc R U P A 2
O10 O 0.6707(3) 0.4469(3) 0.4106(3) 0.0352(9) Uani 1 1 d D U . . .
H10O H 0.661859 0.504343 0.424453 0.042 Uiso 1 1 d R U . B .
C31A C 0.7921(7) 0.4319(10) 0.3546(9) 0.061(3) Uani 0.682(11) 1 d D U P B 1
H31A H 0.830524 0.498327 0.297507 0.073 Uiso 0.682(11) 1 calc R U P B 1
H31B H 0.798485 0.377458 0.314141 0.073 Uiso 0.682(11) 1 calc R U P B 1
C32A C 0.8549(8) 0.3996(8) 0.4338(9) 0.062(3) Uani 0.682(11) 1 d D U P B 1
H32A H 0.936553 0.390730 0.390781 0.093 Uiso 0.682(11) 1 calc R U P B 1
H32B H 0.850701 0.453917 0.472790 0.093 Uiso 0.682(11) 1 calc R U P B 1
H32C H 0.818639 0.332965 0.489435 0.093 Uiso 0.682(11) 1 calc R U P B 1
C31B C 0.7703(17) 0.3878(19) 0.393(3) 0.078(6) Uiso 0.318(11) 1 d D U P B 2
H31C H 0.755795 0.324614 0.371666 0.094 Uiso 0.318(11) 1 calc R U P B 2
H31D H 0.783579 0.363731 0.464180 0.094 Uiso 0.318(11) 1 calc R U P B 2
C32B C 0.877(2) 0.449(2) 0.302(2) 0.102(8) Uiso 0.318(11) 1 d D U P B 2
H32D H 0.943149 0.404835 0.293273 0.152 Uiso 0.318(11) 1 calc R U P B 2
H32E H 0.864970 0.471768 0.230982 0.152 Uiso 0.318(11) 1 calc R U P B 2
H32F H 0.892756 0.510889 0.323504 0.152 Uiso 0.318(11) 1 calc R 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
Cu1 O5 1.946(4) . ?
Cu1 O3 1.957(4) . ?
Cu1 O7 1.965(4) . ?
Cu1 O1 1.970(3) . ?
Cu1 O9 2.141(3) . ?
Cu1 Cu2 2.5941(8) . ?
Cu2 O8 1.954(3) . ?
Cu2 O6 1.955(4) . ?
Cu2 O2 1.962(3) . ?
Cu2 O4 1.972(4) . ?
Cu2 O10 2.139(3) . ?
I1 C5 2.090(5) . ?
I2 C12 2.097(5) . ?
I3 C19 2.114(5) . ?
I4 C26 2.104(5) . ?
O1 C1 1.263(6) . ?
O2 C1 1.258(6) . ?
O3 C8 1.264(6) . ?
O4 C8 1.261(6) . ?
O5 C15 1.257(6) . ?
O6 C15 1.262(6) . ?
O7 C22 1.251(6) . ?
O8 C22 1.241(6) . ?
C1 C2 1.480(7) . ?
C2 C3 1.388(7) . ?
C2 C7 1.392(7) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.390(7) . ?
C6 C7 1.371(7) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.487(7) . ?
C9 C10 1.372(7) . ?
C9 C14 1.400(7) . ?
C10 C11 1.375(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.366(8) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.482(7) . ?
C16 C21 1.392(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.364(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.382(8) . ?
C20 C21 1.366(7) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.497(6) . ?
C23 C28 1.396(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.379(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.394(7) . ?
C27 C28 1.364(7) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
O9 C29B 1.424(13) . ?
O9 C29A 1.435(10) . ?
O9 H9O 0.9988 . ?
C29A C30A 1.517(13) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A H30C 0.9700 . ?
C29B C30B 1.492(15) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30B H30D 0.9700 . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
O10 C31A 1.428(8) . ?
O10 C31B 1.401(17) . ?
O10 H10O 0.8133 . ?
C31A C32A 1.485(12) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A H32C 0.9700 . ?
C31B C32B 1.477(18) . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C32B H32D 0.9700 . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?

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
O5 Cu1 O3 169.87(16) . . ?
O5 Cu1 O7 89.12(17) . . ?
O3 Cu1 O7 90.96(18) . . ?
O5 Cu1 O1 89.09(16) . . ?
O3 Cu1 O1 88.53(17) . . ?
O7 Cu1 O1 166.92(16) . . ?
O5 Cu1 O9 94.62(14) . . ?
O3 Cu1 O9 95.47(14) . . ?
O7 Cu1 O9 94.49(15) . . ?
O1 Cu1 O9 98.58(14) . . ?
O5 Cu1 Cu2 84.08(11) . . ?
O3 Cu1 Cu2 85.85(11) . . ?
O7 Cu1 Cu2 84.23(12) . . ?
O1 Cu1 Cu2 82.69(11) . . ?
O9 Cu1 Cu2 178.18(9) . . ?
O8 Cu2 O6 89.69(17) . . ?
O8 Cu2 O2 169.69(16) . . ?
O6 Cu2 O2 90.92(18) . . ?
O8 Cu2 O4 88.58(16) . . ?
O6 Cu2 O4 166.84(16) . . ?
O2 Cu2 O4 88.48(17) . . ?
O8 Cu2 O10 96.13(14) . . ?
O6 Cu2 O10 95.49(15) . . ?
O2 Cu2 O10 94.06(15) . . ?
O4 Cu2 O10 97.66(14) . . ?
O8 Cu2 Cu1 84.26(11) . . ?
O6 Cu2 Cu1 84.41(12) . . ?
O2 Cu2 Cu1 85.56(11) . . ?
O4 Cu2 Cu1 82.44(11) . . ?
O10 Cu2 Cu1 179.60(10) . . ?
C1 O1 Cu1 124.4(3) . . ?
C1 O2 Cu2 121.8(3) . . ?
C8 O3 Cu1 121.7(3) . . ?
C8 O4 Cu2 124.7(4) . . ?
C15 O5 Cu1 123.6(3) . . ?
C15 O6 Cu2 122.4(4) . . ?
C22 O7 Cu1 121.5(3) . . ?
C22 O8 Cu2 122.6(3) . . ?
O2 C1 O1 123.4(5) . . ?
O2 C1 C2 118.5(5) . . ?
O1 C1 C2 118.1(5) . . ?
C3 C2 C7 118.8(5) . . ?
C3 C2 C1 120.7(5) . . ?
C7 C2 C1 120.4(5) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 I1 120.8(4) . . ?
C6 C5 I1 119.0(4) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 123.2(5) . . ?
O4 C8 C9 118.4(5) . . ?
O3 C8 C9 118.4(5) . . ?
C10 C9 C14 118.9(5) . . ?
C10 C9 C8 121.7(5) . . ?
C14 C9 C8 119.4(5) . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 I2 118.9(4) . . ?
C11 C12 I2 120.2(4) . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O5 C15 O6 123.9(5) . . ?
O5 C15 C16 117.8(5) . . ?
O6 C15 C16 118.3(5) . . ?
C21 C16 C17 118.1(5) . . ?
C21 C16 C15 122.0(5) . . ?
C17 C16 C15 119.9(5) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 121.7(5) . . ?
C20 C19 I3 120.1(4) . . ?
C18 C19 I3 118.2(4) . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C16 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
O8 C22 O7 125.9(5) . . ?
O8 C22 C23 117.1(5) . . ?
O7 C22 C23 117.0(5) . . ?
C28 C23 C24 118.2(5) . . ?
C28 C23 C22 120.9(5) . . ?
C24 C23 C22 120.9(5) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.2(5) . . ?
C25 C26 I4 120.0(4) . . ?
C27 C26 I4 118.7(4) . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C23 121.4(5) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C29B O9 Cu1 117.0(6) . . ?
C29A O9 Cu1 128.0(6) . . ?
C29B O9 H9O 129.5 . . ?
C29A O9 H9O 110.7 . . ?
Cu1 O9 H9O 111.5 . . ?
O9 C29A C30A 105.7(9) . . ?
O9 C29A H29A 110.6 . . ?
C30A C29A H29A 110.6 . . ?
O9 C29A H29B 110.6 . . ?
C30A C29A H29B 110.6 . . ?
H29A C29A H29B 108.7 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O9 C29B C30B 116.3(12) . . ?
O9 C29B H29C 108.2 . . ?
C30B C29B H29C 108.2 . . ?
O9 C29B H29D 108.2 . . ?
C30B C29B H29D 108.2 . . ?
H29C C29B H29D 107.4 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31A O10 Cu2 118.2(5) . . ?
C31B O10 Cu2 127.2(16) . . ?
C31A O10 H10O 111.4 . . ?
C31B O10 H10O 128.6 . . ?
Cu2 O10 H10O 93.4 . . ?
O10 C31A C32A 113.4(8) . . ?
O10 C31A H31A 108.9 . . ?
C32A C31A H31A 108.9 . . ?
O10 C31A H31B 108.9 . . ?
C32A C31A H31B 108.9 . . ?
H31A C31A H31B 107.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O10 C31B C32B 113(2) . . ?
O10 C31B H31C 109.1 . . ?
C32B C31B H31C 109.1 . . ?
O10 C31B H31D 109.1 . . ?
C32B C31B H31D 109.1 . . ?
H31C C31B H31D 107.8 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O2 C1 O1 -5.4(7) . . . . ?
Cu2 O2 C1 C2 173.6(3) . . . . ?
Cu1 O1 C1 O2 -9.0(7) . . . . ?
Cu1 O1 C1 C2 172.0(3) . . . . ?
O2 C1 C2 C3 -1.5(8) . . . . ?
O1 C1 C2 C3 177.6(5) . . . . ?
O2 C1 C2 C7 177.6(5) . . . . ?
O1 C1 C2 C7 -3.3(7) . . . . ?
C7 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 I1 178.9(4) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
I1 C5 C6 C7 -178.5(4) . . . . ?
C5 C6 C7 C2 -0.6(8) . . . . ?
C3 C2 C7 C6 0.8(8) . . . . ?
C1 C2 C7 C6 -178.4(5) . . . . ?
Cu2 O4 C8 O3 -9.8(7) . . . . ?
Cu2 O4 C8 C9 168.8(3) . . . . ?
Cu1 O3 C8 O4 -4.6(7) . . . . ?
Cu1 O3 C8 C9 176.7(3) . . . . ?
O4 C8 C9 C10 179.1(5) . . . . ?
O3 C8 C9 C10 -2.2(8) . . . . ?
O4 C8 C9 C14 -2.5(7) . . . . ?
O3 C8 C9 C14 176.3(5) . . . . ?
C14 C9 C10 C11 -0.9(9) . . . . ?
C8 C9 C10 C11 177.5(5) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C10 C11 C12 I2 -177.4(4) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
I2 C12 C13 C14 176.6(4) . . . . ?
C12 C13 C14 C9 0.6(8) . . . . ?
C10 C9 C14 C13 0.1(8) . . . . ?
C8 C9 C14 C13 -178.4(5) . . . . ?
Cu1 O5 C15 O6 -3.6(7) . . . . ?
Cu1 O5 C15 C16 177.6(3) . . . . ?
Cu2 O6 C15 O5 -8.6(7) . . . . ?
Cu2 O6 C15 C16 170.2(3) . . . . ?
O5 C15 C16 C21 168.1(5) . . . . ?
O6 C15 C16 C21 -10.7(8) . . . . ?
O5 C15 C16 C17 -11.7(7) . . . . ?
O6 C15 C16 C17 169.4(5) . . . . ?
C21 C16 C17 C18 -2.5(8) . . . . ?
C15 C16 C17 C18 177.3(5) . . . . ?
C16 C17 C18 C19 0.8(8) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C17 C18 C19 I3 -177.7(4) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
I3 C19 C20 C21 178.6(5) . . . . ?
C19 C20 C21 C16 -2.8(10) . . . . ?
C17 C16 C21 C20 3.6(9) . . . . ?
C15 C16 C21 C20 -176.3(5) . . . . ?
Cu2 O8 C22 O7 -1.2(8) . . . . ?
Cu2 O8 C22 C23 175.9(3) . . . . ?
Cu1 O7 C22 O8 -10.2(8) . . . . ?
Cu1 O7 C22 C23 172.7(3) . . . . ?
O8 C22 C23 C28 -11.7(7) . . . . ?
O7 C22 C23 C28 165.7(5) . . . . ?
O8 C22 C23 C24 168.4(5) . . . . ?
O7 C22 C23 C24 -14.2(7) . . . . ?
C28 C23 C24 C25 1.0(8) . . . . ?
C22 C23 C24 C25 -179.1(5) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C24 C25 C26 I4 -178.3(4) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
I4 C26 C27 C28 178.2(4) . . . . ?
C26 C27 C28 C23 0.7(8) . . . . ?
C24 C23 C28 C27 -1.2(8) . . . . ?
C22 C23 C28 C27 178.9(5) . . . . ?
Cu1 O9 C29A C30A -76.8(12) . . . . ?
Cu1 O9 C29B C30B -177.3(10) . . . . ?
Cu2 O10 C31A C32A -173.7(7) . . . . ?
Cu2 O10 C31B C32B 80(3) . . . . ?

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_240k
_database_code_depnum_ccdc_archive 'CCDC 2039838'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 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         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.5823(17)
_cell_length_b                   11.601(3)
_cell_length_c                   13.001(3)
_cell_angle_alpha                91.653(4)
_cell_angle_beta                 103.841(4)
_cell_angle_gamma                99.765(5)
_cell_volume                     947.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    1607
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.52

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.432
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13532
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4807
_reflns_number_gt                2584
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4807
_refine_ls_number_parameters     229
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.926
_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
Cu1 Cu 0.66700(11) 0.56485(6) 0.48213(5) 0.02856(18) Uani 1 1 d . . . . .
I1 I 1.29146(8) 0.31527(4) 1.10618(3) 0.04746(15) Uani 1 1 d . . . . .
I2 I 0.71151(10) -0.08549(4) 0.10759(5) 0.0734(2) Uani 1 1 d . . . . .
O1 O 0.8119(6) 0.5100(4) 0.6165(3) 0.0472(12) Uani 1 1 d . . . . .
O2 O 0.5292(7) 0.4023(4) 0.6482(4) 0.0612(15) Uani 1 1 d . . . . .
O3 O 0.6927(7) 0.4205(4) 0.4100(4) 0.0508(13) Uani 1 1 d . . . . .
O4 O 0.5951(8) 0.6896(4) 0.5631(4) 0.0629(15) Uani 1 1 d . . . . .
C1 C 0.7215(10) 0.4438(5) 0.6719(5) 0.0294(14) Uani 1 1 d . . . . .
C2 C 0.8561(9) 0.4140(5) 0.7747(4) 0.0303(14) Uani 1 1 d . . . . .
C3 C 0.7610(10) 0.3485(6) 0.8443(5) 0.0434(17) Uani 1 1 d . . . . .
H3 H 0.612760 0.322870 0.826315 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8822(11) 0.3207(6) 0.9394(5) 0.0451(17) Uani 1 1 d . . . . .
H4 H 0.818220 0.276370 0.986507 0.054 Uiso 1 1 calc R U . . .
C5 C 1.0986(10) 0.3594(5) 0.9636(4) 0.0375(15) Uani 1 1 d . . . . .
C6 C 1.1959(10) 0.4226(5) 0.8953(5) 0.0390(16) Uani 1 1 d . . . . .
H6 H 1.344580 0.446392 0.912844 0.047 Uiso 1 1 calc R U . . .
C7 C 1.0732(10) 0.4510(5) 0.8004(5) 0.0354(15) Uani 1 1 d . . . . .
H7 H 1.138180 0.495261 0.753634 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5624(10) 0.3261(5) 0.3994(4) 0.0327(14) Uani 1 1 d . . . . .
C9 C 0.6006(9) 0.2265(5) 0.3335(4) 0.0307(14) Uani 1 1 d . . . . .
C10 C 0.7793(10) 0.2388(5) 0.2941(5) 0.0378(15) Uani 1 1 d . . . . .
H10 H 0.879441 0.309015 0.309694 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8122(11) 0.1484(6) 0.2315(5) 0.0441(17) Uani 1 1 d . . . . .
H11 H 0.935032 0.157008 0.205486 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6674(11) 0.0477(6) 0.2079(5) 0.0447(17) Uani 1 1 d . . . . .
C13 C 0.4853(12) 0.0329(6) 0.2473(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.384973 -0.037259 0.230865 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4548(11) 0.1232(5) 0.3111(5) 0.0470(18) Uani 1 1 d . . . . .
H14 H 0.334338 0.113865 0.339082 0.056 Uiso 1 1 calc R U . . .
O5 O 0.9393(7) 0.6713(4) 0.4503(3) 0.0377(10) Uani 1 1 d D U . . .
H5O H 1.031(8) 0.629(5) 0.452(5) 0.05(2) Uiso 1 1 d D . . . .
C15A C 0.928(3) 0.7857(10) 0.4188(17) 0.074(5) Uani 0.588(13) 1 d D U P A 1
H15A H 0.883182 0.828338 0.473242 0.089 Uiso 0.588(13) 1 calc R U P A 1
H15B H 0.815258 0.779696 0.353063 0.089 Uiso 0.588(13) 1 calc R U P A 1
C16A C 1.122(2) 0.8571(11) 0.4007(11) 0.070(5) Uani 0.588(13) 1 d D U P A 1
H16A H 1.093325 0.933389 0.379506 0.105 Uiso 0.588(13) 1 calc R U P A 1
H16B H 1.234545 0.866895 0.465678 0.105 Uiso 0.588(13) 1 calc R U P A 1
H16C H 1.166345 0.818055 0.345011 0.105 Uiso 0.588(13) 1 calc R U P A 1
C15B C 0.957(6) 0.7678(18) 0.389(2) 0.087(6) Uiso 0.412(13) 1 d D U P A 2
H15C H 0.848618 0.752229 0.321973 0.104 Uiso 0.412(13) 1 calc R U P A 2
H15D H 1.097383 0.781726 0.373896 0.104 Uiso 0.412(13) 1 calc R U P A 2
C16B C 0.929(4) 0.873(2) 0.4488(19) 0.113(8) Uiso 0.412(13) 1 d D U P A 2
H16D H 0.941053 0.940112 0.406383 0.169 Uiso 0.412(13) 1 calc R U P A 2
H16E H 0.789119 0.859072 0.463385 0.169 Uiso 0.412(13) 1 calc R U P A 2
H16F H 1.037257 0.888494 0.515177 0.169 Uiso 0.412(13) 1 calc R U P A 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
Cu1 O3 1.948(4) . ?
Cu1 O4 1.952(4) . ?
Cu1 O1 1.960(4) . ?
Cu1 O2 1.960(4) 2_666 ?
Cu1 O5 2.132(4) . ?
Cu1 Cu1 2.5923(15) 2_666 ?
I1 C5 2.112(6) . ?
I2 C12 2.095(6) . ?
O1 C1 1.242(7) . ?
O2 C1 1.236(7) . ?
O3 C8 1.253(7) . ?
O4 C8 1.236(7) 2_666 ?
C1 C2 1.501(8) . ?
C2 C7 1.376(8) . ?
C2 C3 1.392(8) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.375(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.373(8) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.509(8) . ?
C9 C14 1.377(8) . ?
C9 C10 1.380(8) . ?
C10 C11 1.386(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.352(9) . ?
C11 H11 0.9400 . ?
C12 C13 1.400(9) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
O5 C15B 1.393(17) . ?
O5 C15A 1.408(11) . ?
O5 H5O 0.835(19) . ?
C15A C16A 1.475(15) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C15B C16B 1.487(18) . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O4 168.52(19) . . ?
O3 Cu1 O1 88.67(19) . . ?
O4 Cu1 O1 88.7(2) . . ?
O3 Cu1 O2 89.1(2) . 2_666 ?
O4 Cu1 O2 91.2(2) . 2_666 ?
O1 Cu1 O2 168.22(18) . 2_666 ?
O3 Cu1 O5 96.52(17) . . ?
O4 Cu1 O5 94.89(18) . . ?
O1 Cu1 O5 97.28(17) . . ?
O2 Cu1 O5 94.46(18) 2_666 . ?
O3 Cu1 Cu1 83.17(13) . 2_666 ?
O4 Cu1 Cu1 85.43(14) . 2_666 ?
O1 Cu1 Cu1 83.49(13) . 2_666 ?
O2 Cu1 Cu1 84.75(14) 2_666 2_666 ?
O5 Cu1 Cu1 179.16(12) . 2_666 ?
C1 O1 Cu1 124.4(4) . . ?
C1 O2 Cu1 123.1(4) . 2_666 ?
C8 O3 Cu1 124.5(4) . . ?
C8 O4 Cu1 122.1(4) 2_666 . ?
O2 C1 O1 124.3(5) . . ?
O2 C1 C2 118.4(6) . . ?
O1 C1 C2 117.3(5) . . ?
C7 C2 C3 119.8(5) . . ?
C7 C2 C1 120.3(6) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.9(6) . . ?
C4 C5 I1 119.7(5) . . ?
C6 C5 I1 118.3(5) . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 119.8(6) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O4 C8 O3 124.8(6) 2_666 . ?
O4 C8 C9 118.6(6) 2_666 . ?
O3 C8 C9 116.6(6) . . ?
C14 C9 C10 119.7(6) . . ?
C14 C9 C8 119.9(6) . . ?
C10 C9 C8 120.4(6) . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 I2 119.7(5) . . ?
C13 C12 I2 119.6(5) . . ?
C14 C13 C12 119.1(7) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C9 C14 C13 120.2(6) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15B O5 Cu1 130.9(16) . . ?
C15A O5 Cu1 119.6(7) . . ?
C15B O5 H5O 115(5) . . ?
C15A O5 H5O 132(5) . . ?
Cu1 O5 H5O 108(4) . . ?
O5 C15A C16A 117.6(12) . . ?
O5 C15A H15A 107.9 . . ?
C16A C15A H15A 107.9 . . ?
O5 C15A H15B 107.9 . . ?
C16A C15A H15B 107.9 . . ?
H15A C15A H15B 107.2 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O5 C15B C16B 109.5(19) . . ?
O5 C15B H15C 109.8 . . ?
C16B C15B H15C 109.8 . . ?
O5 C15B H15D 109.8 . . ?
C16B C15B H15D 109.8 . . ?
H15C C15B H15D 108.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C1 O1 -0.3(9) 2_666 . . . ?
Cu1 O2 C1 C2 179.1(4) 2_666 . . . ?
Cu1 O1 C1 O2 1.5(9) . . . . ?
Cu1 O1 C1 C2 -177.8(4) . . . . ?
O2 C1 C2 C7 175.0(5) . . . . ?
O1 C1 C2 C7 -5.6(8) . . . . ?
O2 C1 C2 C3 -4.8(8) . . . . ?
O1 C1 C2 C3 174.6(5) . . . . ?
C7 C2 C3 C4 0.5(9) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
C3 C4 C5 I1 -178.3(5) . . . . ?
C4 C5 C6 C7 1.6(9) . . . . ?
I1 C5 C6 C7 178.9(4) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 -179.8(5) . . . . ?
C5 C6 C7 C2 -1.1(9) . . . . ?
Cu1 O3 C8 O4 -3.0(9) . . . 2_666 ?
Cu1 O3 C8 C9 175.3(4) . . . . ?
O4 C8 C9 C14 3.7(9) 2_666 . . . ?
O3 C8 C9 C14 -174.7(6) . . . . ?
O4 C8 C9 C10 -177.3(6) 2_666 . . . ?
O3 C8 C9 C10 4.3(8) . . . . ?
C14 C9 C10 C11 0.5(9) . . . . ?
C8 C9 C10 C11 -178.5(5) . . . . ?
C9 C10 C11 C12 0.7(10) . . . . ?
C10 C11 C12 C13 -0.9(10) . . . . ?
C10 C11 C12 I2 177.2(4) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
I2 C12 C13 C14 -178.1(5) . . . . ?
C10 C9 C14 C13 -1.3(10) . . . . ?
C8 C9 C14 C13 177.7(6) . . . . ?
C12 C13 C14 C9 1.1(10) . . . . ?
Cu1 O5 C15A C16A 178.3(11) . . . . ?
Cu1 O5 C15B C16B 76(3) . . . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_100k
_database_code_depnum_ccdc_archive 'CCDC 2039840'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_vrf_PLAT155_100k                
;
PROBLEM: The Triclinic Unitcell is NOT Reduced ..........     Please Do !  
RESPONSE: Lattice parameters b and c are almost equal; the sequence was 
chosen to match the setting at other temperatures and in the literature
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2327(7)
_cell_length_b                   13.0214(7)
_cell_length_c                   13.0009(7)
_cell_angle_alpha                74.4145(18)
_cell_angle_beta                 68.2545(17)
_cell_angle_gamma                87.4839(18)
_cell_volume                     1849.19(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6926
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      32.44

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.541
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            70897
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         36.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17730
_reflns_number_gt                10374
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0380P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17730
_refine_ls_number_parameters     441
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42960(4) 0.50972(3) 0.19298(4) 0.01302(8) Uani 1 1 d . . . . .
Cu2 Cu 0.56013(4) 0.47124(3) 0.31476(4) 0.01309(8) Uani 1 1 d . . . . .
I1 I 0.68132(2) -0.12073(2) 0.06642(2) 0.02046(6) Uani 1 1 d . . . . .
I2 I -0.09095(2) 0.09550(2) 0.85268(2) 0.03269(8) Uani 1 1 d . . . . .
I3 I 1.08563(3) 0.88127(3) -0.34201(3) 0.03639(8) Uani 1 1 d . . . . .
I4 I 0.31080(2) 1.10026(2) 0.44072(2) 0.02145(6) Uani 1 1 d . . . . .
O1 O 0.5053(2) 0.38304(19) 0.1447(2) 0.0167(5) Uani 1 1 d . . . . .
O2 O 0.5748(2) 0.3291(2) 0.2872(2) 0.0182(5) Uani 1 1 d . . . . .
O3 O 0.3093(2) 0.4115(2) 0.3262(2) 0.0175(5) Uani 1 1 d . . . . .
O4 O 0.4051(2) 0.4195(2) 0.4419(2) 0.0172(5) Uani 1 1 d . . . . .
O5 O 0.5675(2) 0.59874(19) 0.0757(2) 0.0167(5) Uani 1 1 d . . . . .
O6 O 0.6906(2) 0.5309(2) 0.1659(2) 0.0182(5) Uani 1 1 d . . . . .
O7 O 0.3803(2) 0.62949(19) 0.2613(2) 0.0176(5) Uani 1 1 d . . . . .
O8 O 0.5265(2) 0.61582(19) 0.3291(2) 0.0170(5) Uani 1 1 d . . . . .
C1 C 0.5524(3) 0.3155(3) 0.2039(3) 0.0160(6) Uani 1 1 d . . . . .
C2 C 0.5833(3) 0.2128(3) 0.1720(3) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.6450(3) 0.1391(3) 0.2261(3) 0.0201(7) Uani 1 1 d . . . . .
H3 H 0.668063 0.154780 0.282673 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6730(4) 0.0429(3) 0.1978(3) 0.0206(7) Uani 1 1 d . . . . .
H4 H 0.714884 -0.007369 0.234529 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6383(3) 0.0219(3) 0.1144(3) 0.0183(7) Uani 1 1 d . . . . .
C6 C 0.5774(3) 0.0942(3) 0.0594(3) 0.0191(7) Uani 1 1 d . . . . .
H6 H 0.554802 0.078413 0.002540 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5500(3) 0.1901(3) 0.0883(3) 0.0170(7) Uani 1 1 d . . . . .
H7 H 0.508380 0.240245 0.051110 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3175(3) 0.3909(3) 0.4234(3) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.2190(3) 0.3258(3) 0.5247(3) 0.0161(6) Uani 1 1 d . . . . .
C10 C 0.1163(3) 0.2971(3) 0.5133(3) 0.0194(7) Uani 1 1 d . . . . .
H10 H 0.107679 0.322309 0.441178 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0267(4) 0.2325(3) 0.6060(4) 0.0244(8) Uani 1 1 d . . . . .
H11 H -0.042442 0.211934 0.597497 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0397(3) 0.1978(3) 0.7126(3) 0.0213(7) Uani 1 1 d . . . . .
C13 C 0.1397(3) 0.2272(3) 0.7258(3) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.146891 0.204107 0.798722 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2299(3) 0.2909(3) 0.6318(3) 0.0179(7) Uani 1 1 d . . . . .
H14 H 0.299127 0.310766 0.640366 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6689(3) 0.5884(3) 0.0815(3) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.7696(3) 0.6521(3) -0.0186(3) 0.0162(6) Uani 1 1 d . . . . .
C17 C 0.7555(3) 0.7000(3) -0.1231(3) 0.0196(7) Uani 1 1 d . . . . .
H17 H 0.683062 0.688761 -0.130996 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8471(3) 0.7635(3) -0.2149(3) 0.0212(7) Uani 1 1 d . . . . .
H18 H 0.837560 0.796233 -0.285499 0.025 Uiso 1 1 calc R U . . .
C19 C 0.9523(4) 0.7790(3) -0.2028(3) 0.0241(8) Uani 1 1 d . . . . .
C20 C 0.9690(4) 0.7308(4) -0.1015(4) 0.0306(9) Uani 1 1 d . . . . .
H20 H 1.042156 0.741640 -0.094864 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8782(3) 0.6664(3) -0.0099(3) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.889733 0.631764 0.059309 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4421(3) 0.6635(3) 0.3061(3) 0.0149(6) Uani 1 1 d . . . . .
C23 C 0.4131(3) 0.7666(3) 0.3366(3) 0.0157(6) Uani 1 1 d . . . . .
C24 C 0.3444(3) 0.8367(3) 0.2871(3) 0.0198(7) Uani 1 1 d . . . . .
H24 H 0.316868 0.818248 0.234593 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3164(3) 0.9332(3) 0.3148(3) 0.0199(7) Uani 1 1 d . . . . .
H25 H 0.270222 0.981175 0.281465 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3575(3) 0.9579(3) 0.3921(3) 0.0184(7) Uani 1 1 d . . . . .
C27 C 0.4242(3) 0.8890(3) 0.4428(3) 0.0182(7) Uani 1 1 d . . . . .
H27 H 0.450423 0.907211 0.496197 0.022 Uiso 1 1 calc R U . . .
C28 C 0.4523(3) 0.7928(3) 0.4145(3) 0.0161(6) Uani 1 1 d . . . . .
H28 H 0.498307 0.745149 0.448430 0.019 Uiso 1 1 calc R U . . .
O9 O 0.3296(2) 0.5493(2) 0.0838(2) 0.0181(5) Uani 1 1 d D . . . .
H9O H 0.380(3) 0.578(3) 0.017(2) 0.022 Uiso 1 1 d D U . . .
C29 C 0.2286(4) 0.6139(4) 0.1020(4) 0.0338(10) Uani 1 1 d . . . . .
H29A H 0.207727 0.631980 0.032838 0.041 Uiso 1 1 calc R U . . .
H29B H 0.248531 0.681440 0.114221 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1282(5) 0.5569(4) 0.2017(5) 0.0475(14) Uani 1 1 d . . . . .
H30A H 0.108685 0.490001 0.189539 0.071 Uiso 1 1 calc R U . . .
H30B H 0.060252 0.601304 0.212033 0.071 Uiso 1 1 calc R U . . .
H30C H 0.148162 0.540987 0.270470 0.071 Uiso 1 1 calc R U . . .
O10 O 0.6692(2) 0.4424(2) 0.4137(2) 0.0180(5) Uani 1 1 d D . . . .
H10O H 0.655(4) 0.483(3) 0.456(3) 0.022 Uiso 1 1 d D U . . .
C31 C 0.7931(4) 0.4334(4) 0.3569(4) 0.0299(9) Uani 1 1 d . . . . .
H31A H 0.829744 0.503849 0.304449 0.036 Uiso 1 1 calc R U . . .
H31B H 0.804757 0.382462 0.309891 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8530(4) 0.3962(4) 0.4406(5) 0.0386(11) Uani 1 1 d . . . . .
H32A H 0.841490 0.446380 0.487494 0.058 Uiso 1 1 calc R U . . .
H32B H 0.937480 0.392607 0.398632 0.058 Uiso 1 1 calc R U . . .
H32C H 0.819173 0.325184 0.490683 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.957(2) . ?
Cu1 O7 1.962(2) . ?
Cu1 O3 1.972(3) . ?
Cu1 O1 1.991(2) . ?
Cu1 O9 2.149(3) . ?
Cu1 Cu2 2.5852(6) . ?
Cu2 O8 1.952(2) . ?
Cu2 O2 1.966(2) . ?
Cu2 O6 1.977(3) . ?
Cu2 O4 1.993(3) . ?
Cu2 O10 2.132(3) . ?
I1 C5 2.100(3) . ?
I2 C12 2.091(4) . ?
I3 C19 2.102(4) . ?
I4 C26 2.105(3) . ?
O1 C1 1.272(4) . ?
O2 C1 1.268(4) . ?
O3 C8 1.261(4) . ?
O4 C8 1.272(4) . ?
O5 C15 1.270(4) . ?
O6 C15 1.261(4) . ?
O7 C22 1.265(4) . ?
O8 C22 1.271(4) . ?
C1 C2 1.497(5) . ?
C2 C7 1.396(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.489(5) . ?
C9 C10 1.397(5) . ?
C9 C14 1.398(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.490(5) . ?
C16 C21 1.399(5) . ?
C16 C17 1.405(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(6) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.492(5) . ?
C23 C28 1.390(5) . ?
C23 C24 1.404(5) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O9 C29 1.446(5) . ?
O9 H9O 0.852(19) . ?
C29 C30 1.457(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O10 C31 1.435(5) . ?
O10 H10O 0.828(18) . ?
C31 C32 1.493(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
O5 Cu1 O7 89.19(11) . . ?
O5 Cu1 O3 169.84(11) . . ?
O7 Cu1 O3 91.25(11) . . ?
O5 Cu1 O1 88.57(10) . . ?
O7 Cu1 O1 166.18(11) . . ?
O3 Cu1 O1 88.58(11) . . ?
O5 Cu1 O9 92.40(10) . . ?
O7 Cu1 O9 95.09(10) . . ?
O3 Cu1 O9 97.66(10) . . ?
O1 Cu1 O9 98.63(10) . . ?
O5 Cu1 Cu2 83.99(8) . . ?
O7 Cu1 Cu2 84.36(8) . . ?
O3 Cu1 Cu2 85.95(8) . . ?
O1 Cu1 Cu2 81.84(7) . . ?
O9 Cu1 Cu2 176.36(7) . . ?
O8 Cu2 O2 170.29(11) . . ?
O8 Cu2 O6 89.60(11) . . ?
O2 Cu2 O6 90.50(11) . . ?
O8 Cu2 O4 88.61(11) . . ?
O2 Cu2 O4 89.01(11) . . ?
O6 Cu2 O4 166.29(11) . . ?
O8 Cu2 O10 95.11(10) . . ?
O2 Cu2 O10 94.55(10) . . ?
O6 Cu2 O10 94.96(11) . . ?
O4 Cu2 O10 98.74(10) . . ?
O8 Cu2 Cu1 84.09(8) . . ?
O2 Cu2 Cu1 86.26(8) . . ?
O6 Cu2 Cu1 84.35(8) . . ?
O4 Cu2 Cu1 81.95(8) . . ?
O10 Cu2 Cu1 178.94(7) . . ?
C1 O1 Cu1 122.5(2) . . ?
C1 O2 Cu2 119.0(2) . . ?
C8 O3 Cu1 119.2(2) . . ?
C8 O4 Cu2 121.9(2) . . ?
C15 O5 Cu1 121.6(2) . . ?
C15 O6 Cu2 120.0(2) . . ?
C22 O7 Cu1 120.5(2) . . ?
C22 O8 Cu2 121.5(2) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 118.1(3) . . ?
O1 C1 C2 117.1(3) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 120.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 I1 118.3(3) . . ?
C4 C5 I1 120.0(3) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O3 C8 O4 125.0(3) . . ?
O3 C8 C9 118.0(3) . . ?
O4 C8 C9 116.9(3) . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 120.1(3) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 I2 119.0(3) . . ?
C11 C12 I2 119.9(3) . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O6 C15 O5 125.4(3) . . ?
O6 C15 C16 117.7(3) . . ?
O5 C15 C16 116.9(3) . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 C15 120.9(3) . . ?
C17 C16 C15 119.9(3) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 I3 118.0(3) . . ?
C20 C19 I3 120.7(3) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
O7 C22 O8 125.1(3) . . ?
O7 C22 C23 118.0(3) . . ?
O8 C22 C23 116.8(3) . . ?
C28 C23 C24 120.0(3) . . ?
C28 C23 C22 120.5(3) . . ?
C24 C23 C22 119.4(3) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 I4 118.6(3) . . ?
C25 C26 I4 119.4(3) . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 O9 Cu1 125.2(3) . . ?
C29 O9 H9O 108(3) . . ?
Cu1 O9 H9O 105(3) . . ?
O9 C29 C30 110.5(4) . . ?
O9 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O10 Cu2 118.9(2) . . ?
C31 O10 H10O 113(3) . . ?
Cu2 O10 H10O 111(3) . . ?
O10 C31 C32 111.9(4) . . ?
O10 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
O10 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O2 C1 O1 -10.1(5) . . . . ?
Cu2 O2 C1 C2 169.8(2) . . . . ?
Cu1 O1 C1 O2 -12.6(5) . . . . ?
Cu1 O1 C1 C2 167.5(2) . . . . ?
O2 C1 C2 C7 173.8(3) . . . . ?
O1 C1 C2 C7 -6.3(5) . . . . ?
O2 C1 C2 C3 -5.8(5) . . . . ?
O1 C1 C2 C3 174.1(3) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 179.3(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C4 C5 I1 178.8(3) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
I1 C5 C6 C7 -178.8(3) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C1 C2 C7 C6 -179.3(3) . . . . ?
Cu1 O3 C8 O4 -7.9(5) . . . . ?
Cu1 O3 C8 C9 173.7(2) . . . . ?
Cu2 O4 C8 O3 -15.3(5) . . . . ?
Cu2 O4 C8 C9 163.1(2) . . . . ?
O3 C8 C9 C10 -5.7(5) . . . . ?
O4 C8 C9 C10 175.7(3) . . . . ?
O3 C8 C9 C14 172.9(3) . . . . ?
O4 C8 C9 C14 -5.6(5) . . . . ?
C14 C9 C10 C11 -1.7(6) . . . . ?
C8 C9 C10 C11 177.0(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C10 C11 C12 I2 -177.7(3) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
I2 C12 C13 C14 176.8(3) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C10 C9 C14 C13 0.7(5) . . . . ?
C8 C9 C14 C13 -177.9(3) . . . . ?
Cu2 O6 C15 O5 -12.5(5) . . . . ?
Cu2 O6 C15 C16 165.6(2) . . . . ?
Cu1 O5 C15 O6 -8.1(5) . . . . ?
Cu1 O5 C15 C16 173.7(2) . . . . ?
O6 C15 C16 C21 -13.7(5) . . . . ?
O5 C15 C16 C21 164.6(3) . . . . ?
O6 C15 C16 C17 167.1(3) . . . . ?
O5 C15 C16 C17 -14.6(5) . . . . ?
C21 C16 C17 C18 -2.3(5) . . . . ?
C15 C16 C17 C18 176.9(3) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C17 C18 C19 I3 -177.4(3) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
I3 C19 C20 C21 178.0(3) . . . . ?
C19 C20 C21 C16 -1.4(7) . . . . ?
C17 C16 C21 C20 2.8(6) . . . . ?
C15 C16 C21 C20 -176.4(4) . . . . ?
Cu1 O7 C22 O8 -12.4(5) . . . . ?
Cu1 O7 C22 C23 168.7(2) . . . . ?
Cu2 O8 C22 O7 -7.7(5) . . . . ?
Cu2 O8 C22 C23 171.1(2) . . . . ?
O7 C22 C23 C28 161.1(3) . . . . ?
O8 C22 C23 C28 -17.8(5) . . . . ?
O7 C22 C23 C24 -18.1(5) . . . . ?
O8 C22 C23 C24 163.0(3) . . . . ?
C28 C23 C24 C25 0.7(6) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C24 C25 C26 I4 -177.5(3) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
I4 C26 C27 C28 177.8(3) . . . . ?
C24 C23 C28 C27 -0.5(5) . . . . ?
C22 C23 C28 C27 -179.7(3) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
Cu1 O9 C29 C30 -70.0(5) . . . . ?
Cu2 O10 C31 C32 -170.8(3) . . . . ?

_refine_diff_density_max         1.657
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.212

####################################################################### 
# 
# 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_300k
_database_code_depnum_ccdc_archive 'CCDC 2039839'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 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         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.608(2)
_cell_length_b                   11.633(3)
_cell_length_c                   13.025(5)
_cell_angle_alpha                91.803(8)
_cell_angle_beta                 104.018(6)
_cell_angle_gamma                99.843(17)
_cell_volume                     954.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2137
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.91

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_F_000             570
_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    4.400
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13485
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_full        25.242
_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             4784
_reflns_number_gt                3366
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0400P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4784
_refine_ls_number_parameters     229
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.042
_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
Cu1 Cu 0.66719(7) 0.56494(4) 0.48263(4) 0.03332(13) Uani 1 1 d . . . . .
I1 I 1.28845(6) 0.31500(3) 1.10392(2) 0.05957(13) Uani 1 1 d . . . . .
I2 I 0.71084(8) -0.08440(4) 0.10833(4) 0.09099(18) Uani 1 1 d . . . . .
O1 O 0.8118(5) 0.5090(3) 0.6158(2) 0.0538(9) Uani 1 1 d . . . . .
O2 O 0.5272(5) 0.4016(3) 0.6470(3) 0.0620(10) Uani 1 1 d . . . . .
O3 O 0.6921(5) 0.4204(3) 0.4093(3) 0.0557(9) Uani 1 1 d . . . . .
O4 O 0.5967(6) 0.6897(3) 0.5645(3) 0.0643(10) Uani 1 1 d . . . . .
C1 C 0.7210(7) 0.4441(4) 0.6717(3) 0.0366(9) Uani 1 1 d . . . . .
C2 C 0.8532(7) 0.4127(4) 0.7732(3) 0.0383(9) Uani 1 1 d . . . . .
C3 C 0.7603(8) 0.3475(4) 0.8423(4) 0.0504(12) Uani 1 1 d . . . . .
H3 H 0.614178 0.321576 0.824614 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8822(8) 0.3204(5) 0.9371(4) 0.0549(13) Uani 1 1 d . . . . .
H4 H 0.818935 0.276919 0.983481 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0969(7) 0.3583(4) 0.9621(3) 0.0455(11) Uani 1 1 d . . . . .
C6 C 1.1938(7) 0.4228(4) 0.8941(4) 0.0498(11) Uani 1 1 d . . . . .
H6 H 1.340086 0.448017 0.912054 0.060 Uiso 1 1 calc R U . . .
C7 C 1.0714(7) 0.4491(4) 0.7997(4) 0.0461(11) Uani 1 1 d . . . . .
H7 H 1.135638 0.491732 0.753194 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5610(7) 0.3264(4) 0.3976(3) 0.0395(10) Uani 1 1 d . . . . .
C9 C 0.5989(7) 0.2271(4) 0.3326(3) 0.0397(10) Uani 1 1 d . . . . .
C10 C 0.7777(7) 0.2404(4) 0.2934(3) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.876058 0.310007 0.308852 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8097(8) 0.1497(4) 0.2310(4) 0.0549(12) Uani 1 1 d . . . . .
H11 H 0.929694 0.157953 0.204608 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6634(9) 0.0482(4) 0.2088(4) 0.0558(13) Uani 1 1 d . . . . .
C13 C 0.4869(9) 0.0339(4) 0.2471(5) 0.0646(15) Uani 1 1 d . . . . .
H13 H 0.388762 -0.035797 0.231043 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4549(8) 0.1229(4) 0.3097(4) 0.0537(12) Uani 1 1 d . . . . .
H14 H 0.335705 0.113008 0.336808 0.064 Uiso 1 1 calc R U . . .
O5 O 0.9397(5) 0.6719(3) 0.4515(3) 0.0468(7) Uani 1 1 d D U . . .
H5O H 1.021(9) 0.625(5) 0.451(6) 0.11(3) Uiso 1 1 d D . . . .
C15A C 0.928(3) 0.7873(9) 0.4208(15) 0.096(5) Uani 0.584(12) 1 d D U P A 1
H15A H 0.888082 0.829698 0.475675 0.115 Uiso 0.584(12) 1 calc R U P A 1
H15B H 0.815252 0.782068 0.356515 0.115 Uiso 0.584(12) 1 calc R U P A 1
C16A C 1.1186(17) 0.8559(10) 0.4018(10) 0.094(5) Uani 0.584(12) 1 d D U P A 1
H16A H 1.091854 0.931649 0.381681 0.142 Uiso 0.584(12) 1 calc R U P A 1
H16B H 1.231498 0.864648 0.465297 0.142 Uiso 0.584(12) 1 calc R U P A 1
H16C H 1.158411 0.816849 0.345716 0.142 Uiso 0.584(12) 1 calc R U P A 1
C15B C 0.956(5) 0.7679(17) 0.3912(19) 0.101(5) Uiso 0.416(12) 1 d D U P A 2
H15C H 0.850176 0.751613 0.323770 0.122 Uiso 0.416(12) 1 calc R U P A 2
H15D H 1.094928 0.783671 0.377153 0.122 Uiso 0.416(12) 1 calc R U P A 2
C16B C 0.921(4) 0.8714(19) 0.4498(17) 0.132(7) Uiso 0.416(12) 1 d D U P A 2
H16D H 0.932431 0.937841 0.408231 0.198 Uiso 0.416(12) 1 calc R U P A 2
H16E H 0.782897 0.855698 0.462908 0.198 Uiso 0.416(12) 1 calc R U P A 2
H16F H 1.026987 0.887669 0.516146 0.198 Uiso 0.416(12) 1 calc R U P A 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
Cu1 O4 1.957(3) . ?
Cu1 O2 1.953(3) 2_666 ?
Cu1 O1 1.956(3) . ?
Cu1 O3 1.958(3) . ?
Cu1 O5 2.139(3) . ?
Cu1 Cu1 2.5993(12) 2_666 ?
I1 C5 2.100(4) . ?
I2 C12 2.105(5) . ?
O1 C1 1.246(5) . ?
O2 C1 1.250(5) . ?
O3 C8 1.253(5) . ?
O4 C8 1.247(5) 2_666 ?
C1 C2 1.491(5) . ?
C2 C3 1.384(6) . ?
C2 C7 1.385(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(7) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.501(6) . ?
C9 C14 1.381(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(7) . ?
C13 C14 1.374(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O5 C15A 1.421(10) . ?
O5 C15B 1.389(17) . ?
O5 H5O 0.83(2) . ?
C15A C16A 1.449(14) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C15B C16B 1.483(18) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O2 91.25(17) . 2_666 ?
O4 Cu1 O1 89.06(16) . . ?
O2 Cu1 O1 168.35(13) 2_666 . ?
O4 Cu1 O3 168.65(13) . . ?
O2 Cu1 O3 89.09(16) 2_666 . ?
O1 Cu1 O3 88.34(15) . . ?
O4 Cu1 O5 94.76(14) . . ?
O2 Cu1 O5 94.24(13) 2_666 . ?
O1 Cu1 O5 97.34(13) . . ?
O3 Cu1 O5 96.53(13) . . ?
O4 Cu1 Cu1 85.51(10) . 2_666 ?
O2 Cu1 Cu1 84.88(10) 2_666 2_666 ?
O1 Cu1 Cu1 83.54(9) . 2_666 ?
O3 Cu1 Cu1 83.22(10) . 2_666 ?
O5 Cu1 Cu1 179.08(10) . 2_666 ?
C1 O1 Cu1 124.4(3) . . ?
C1 O2 Cu1 122.9(3) . 2_666 ?
C8 O3 Cu1 124.5(3) . . ?
C8 O4 Cu1 122.0(3) 2_666 . ?
O2 C1 O1 124.2(4) . . ?
O2 C1 C2 118.0(4) . . ?
O1 C1 C2 117.8(4) . . ?
C3 C2 C7 119.0(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 120.3(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 I1 120.3(3) . . ?
C6 C5 I1 118.5(3) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 124.7(4) . 2_666 ?
O3 C8 C9 116.8(4) . . ?
O4 C8 C9 118.4(4) 2_666 . ?
C14 C9 C10 119.5(4) . . ?
C14 C9 C8 120.7(4) . . ?
C10 C9 C8 119.8(4) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 I2 118.2(4) . . ?
C13 C12 I2 120.4(4) . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C15A O5 Cu1 119.6(6) . . ?
C15B O5 Cu1 130.5(14) . . ?
C15A O5 H5O 137(5) . . ?
C15B O5 H5O 119(5) . . ?
Cu1 O5 H5O 103(5) . . ?
O5 C15A C16A 117.0(10) . . ?
O5 C15A H15A 108.0 . . ?
C16A C15A H15A 108.0 . . ?
O5 C15A H15B 108.0 . . ?
C16A C15A H15B 108.0 . . ?
H15A C15A H15B 107.3 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O5 C15B C16B 109.4(18) . . ?
O5 C15B H15C 109.8 . . ?
C16B C15B H15C 109.8 . . ?
O5 C15B H15D 109.8 . . ?
C16B C15B H15D 109.8 . . ?
H15C C15B H15D 108.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C1 O1 -2.0(6) 2_666 . . . ?
Cu1 O2 C1 C2 179.6(3) 2_666 . . . ?
Cu1 O1 C1 O2 3.8(6) . . . . ?
Cu1 O1 C1 C2 -177.8(3) . . . . ?
O2 C1 C2 C3 -5.9(6) . . . . ?
O1 C1 C2 C3 175.7(4) . . . . ?
O2 C1 C2 C7 174.4(4) . . . . ?
O1 C1 C2 C7 -4.1(6) . . . . ?
C7 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C3 C4 C5 I1 -178.4(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
I1 C5 C6 C7 178.2(3) . . . . ?
C5 C6 C7 C2 0.7(7) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C1 C2 C7 C6 178.5(4) . . . . ?
Cu1 O3 C8 O4 -3.8(7) . . . 2_666 ?
Cu1 O3 C8 C9 175.9(3) . . . . ?
O3 C8 C9 C14 -175.7(4) . . . . ?
O4 C8 C9 C14 4.1(6) 2_666 . . . ?
O3 C8 C9 C10 3.1(6) . . . . ?
O4 C8 C9 C10 -177.1(4) 2_666 . . . ?
C14 C9 C10 C11 0.5(7) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
C10 C11 C12 I2 177.3(4) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
I2 C12 C13 C14 -177.8(4) . . . . ?
C12 C13 C14 C9 0.9(8) . . . . ?
C10 C9 C14 C13 -1.0(8) . . . . ?
C8 C9 C14 C13 177.7(4) . . . . ?
Cu1 O5 C15A C16A 179.4(11) . . . . ?
Cu1 O5 C15B C16B 75(3) . . . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_230k
_database_code_depnum_ccdc_archive 'CCDC 2039837'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_230k                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
_vrf_PLAT110_230k                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
_vrf_PLAT112_230k                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       c/2        100 %Fit  
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
_vrf_PLAT113_230k                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check 
RESPONSE: Data collection was performed in the large unit cell after the k
type transition and pseudo symmetry is still very pronounced.
;
_vrf_PLAT201_230k                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Isotropic refinement was performed for the disordered ethanol
ligand.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3254(9)
_cell_length_b                   13.0852(9)
_cell_length_c                   13.1410(9)
_cell_angle_alpha                74.6086(12)
_cell_angle_beta                 68.0040(12)
_cell_angle_gamma                87.9267(12)
_cell_volume                     1889.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    1424
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.20

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.444
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            27044
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         28.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9551
_reflns_number_gt                3495
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9551
_refine_ls_number_parameters     437
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43360(11) 0.51445(8) 0.19106(11) 0.0266(3) Uani 1 1 d . . . . .
Cu2 Cu 0.56349(11) 0.47855(8) 0.31130(11) 0.0266(3) Uani 1 1 d . . . . .
I1 I 0.68338(7) -0.11061(5) 0.06634(7) 0.0442(3) Uani 1 1 d . . . . .
I2 I -0.08769(8) 0.10399(7) 0.84657(8) 0.0668(3) Uani 1 1 d . . . . .
I3 I 1.08405(8) 0.88887(7) -0.34375(8) 0.0709(3) Uani 1 1 d . . . . .
I4 I 0.31390(7) 1.10277(5) 0.43683(7) 0.0445(3) Uani 1 1 d . . . . .
O1 O 0.4990(7) 0.3845(5) 0.1508(6) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.5887(7) 0.3419(5) 0.2731(7) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.3119(6) 0.4237(6) 0.3270(6) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.4142(7) 0.4152(5) 0.4348(6) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.5729(7) 0.5953(5) 0.0714(6) 0.045(2) Uani 1 1 d . . . . .
O6 O 0.6911(6) 0.5484(6) 0.1685(6) 0.052(2) Uani 1 1 d . . . . .
O7 O 0.3935(7) 0.6386(6) 0.2495(7) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.5181(7) 0.6173(5) 0.3364(6) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.5550(9) 0.3222(7) 0.2000(9) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.5868(10) 0.2212(7) 0.1694(10) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.6512(9) 0.1511(7) 0.2193(9) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.677305 0.168095 0.271841 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6768(10) 0.0566(8) 0.1915(10) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.720491 0.008731 0.225057 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6383(10) 0.0321(7) 0.1141(10) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.5768(10) 0.1021(7) 0.0625(10) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.554321 0.085896 0.007332 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5481(9) 0.1957(8) 0.0911(9) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.502760 0.242263 0.058414 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3231(10) 0.3966(7) 0.4193(9) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.2234(10) 0.3307(7) 0.5211(9) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.1210(10) 0.3044(7) 0.5128(10) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.111764 0.330184 0.442847 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0310(10) 0.2412(8) 0.6046(10) 0.050(4) Uani 1 1 d . . . . .
H11 H -0.037939 0.223000 0.596677 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0433(11) 0.2046(8) 0.7087(11) 0.045(4) Uani 1 1 d . . . . .
C13 C 0.1462(10) 0.2290(8) 0.7186(10) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.155332 0.202956 0.788657 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2358(9) 0.2915(7) 0.6259(8) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.305733 0.307863 0.633099 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6712(10) 0.5974(7) 0.0805(10) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.7704(10) 0.6626(7) -0.0183(9) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.7598(10) 0.7037(7) -0.1217(9) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.689104 0.689427 -0.128671 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8501(10) 0.7655(7) -0.2163(9) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.842514 0.790865 -0.287064 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9500(10) 0.7878(7) -0.2024(9) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.9656(10) 0.7454(8) -0.1006(10) 0.050(4) Uani 1 1 d . . . . .
H20 H 1.036266 0.759400 -0.093450 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8755(9) 0.6827(8) -0.0111(9) 0.041(3) Uani 1 1 d . . . . .
H21 H 0.885717 0.652190 0.057726 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4433(11) 0.6683(7) 0.3042(9) 0.030(3) Uani 1 1 d . . . . .
C23 C 0.4157(9) 0.7703(7) 0.3342(9) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.3491(10) 0.8388(7) 0.2868(10) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.323703 0.820503 0.234362 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3183(10) 0.9342(8) 0.3142(10) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.273067 0.980238 0.280837 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3557(10) 0.9594(7) 0.3914(10) 0.034(3) Uani 1 1 d . . . . .
C27 C 0.4230(9) 0.8933(8) 0.4409(9) 0.037(3) Uani 1 1 d . . . . .
H27 H 0.450068 0.912741 0.491572 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4497(9) 0.7965(7) 0.4134(9) 0.031(3) Uani 1 1 d . . . . .
H28 H 0.491492 0.748658 0.449457 0.037 Uiso 1 1 calc R U . . .
O9 O 0.3291(6) 0.5498(4) 0.0907(6) 0.0357(19) Uani 1 1 d D U . . .
H9O H 0.377238 0.556794 0.008397 0.043 Uiso 1 1 d R U . A .
C29A C 0.2295(17) 0.607(2) 0.094(2) 0.062(4) Uiso 0.470(13) 1 d D U P A 1
H29A H 0.209715 0.608766 0.028221 0.075 Uiso 0.470(13) 1 calc R U P A 1
H29B H 0.242715 0.680153 0.095146 0.075 Uiso 0.470(13) 1 calc R U P A 1
C30A C 0.134(2) 0.548(2) 0.203(2) 0.081(5) Uiso 0.470(13) 1 d D U P A 1
H30A H 0.061767 0.582635 0.211353 0.122 Uiso 0.470(13) 1 calc R U P A 1
H30B H 0.123078 0.475441 0.200261 0.122 Uiso 0.470(13) 1 calc R U P A 1
H30C H 0.155858 0.546350 0.266738 0.122 Uiso 0.470(13) 1 calc R U P A 1
C29B C 0.2200(17) 0.596(2) 0.136(2) 0.062(4) Uiso 0.530(13) 1 d D U P A 2
H29C H 0.237460 0.668511 0.135208 0.075 Uiso 0.530(13) 1 calc R U P A 2
H29D H 0.179273 0.555591 0.215416 0.075 Uiso 0.530(13) 1 calc R U P A 2
C30B C 0.137(2) 0.6003(18) 0.075(2) 0.081(5) Uiso 0.530(13) 1 d D U P A 2
H30D H 0.066484 0.632786 0.112370 0.122 Uiso 0.530(13) 1 calc R U P A 2
H30E H 0.174516 0.642119 -0.003821 0.122 Uiso 0.530(13) 1 calc R U P A 2
H30F H 0.116134 0.528818 0.076657 0.122 Uiso 0.530(13) 1 calc R U P A 2
O10 O 0.6711(6) 0.4475(5) 0.4112(6) 0.037(2) Uani 1 1 d D U . . .
H10O H 0.662255 0.505015 0.425023 0.044 Uiso 1 1 d R U . B .
C31A C 0.7921(11) 0.4334(16) 0.3558(15) 0.066(6) Uani 0.682(16) 1 d D U P B 1
H31A H 0.830671 0.500173 0.299509 0.079 Uiso 0.682(16) 1 calc R U P B 1
H31B H 0.799237 0.379364 0.314745 0.079 Uiso 0.682(16) 1 calc R U P B 1
C32A C 0.8545(15) 0.3999(13) 0.4375(15) 0.065(6) Uani 0.682(16) 1 d D U P B 1
H32A H 0.936234 0.391432 0.395351 0.097 Uiso 0.682(16) 1 calc R U P B 1
H32B H 0.849347 0.453794 0.477183 0.097 Uiso 0.682(16) 1 calc R U P B 1
H32C H 0.817901 0.332944 0.492424 0.097 Uiso 0.682(16) 1 calc R U P B 1
C31B C 0.767(2) 0.383(2) 0.390(3) 0.054(7) Uiso 0.318(16) 1 d D U P B 2
H31C H 0.753280 0.329049 0.355897 0.065 Uiso 0.318(16) 1 calc R U P B 2
H31D H 0.773985 0.345461 0.462748 0.065 Uiso 0.318(16) 1 calc R U P B 2
C32B C 0.880(3) 0.448(3) 0.312(3) 0.070(9) Uiso 0.318(16) 1 d D U P B 2
H32D H 0.943980 0.401607 0.299042 0.105 Uiso 0.318(16) 1 calc R U P B 2
H32E H 0.873464 0.483662 0.239840 0.105 Uiso 0.318(16) 1 calc R U P B 2
H32F H 0.894144 0.500053 0.346560 0.105 Uiso 0.318(16) 1 calc R 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
Cu1 O5 1.941(7) . ?
Cu1 O7 1.948(7) . ?
Cu1 O3 1.961(7) . ?
Cu1 O1 1.969(7) . ?
Cu1 O9 2.126(7) . ?
Cu1 Cu2 2.5936(12) . ?
Cu2 O6 1.953(7) . ?
Cu2 O8 1.955(6) . ?
Cu2 O2 1.966(7) . ?
Cu2 O4 1.966(7) . ?
Cu2 O10 2.152(7) . ?
I1 C5 2.115(10) . ?
I2 C12 2.078(10) . ?
I3 C19 2.118(10) . ?
I4 C26 2.106(9) . ?
O1 C1 1.254(12) . ?
O2 C1 1.266(12) . ?
O3 C8 1.229(12) . ?
O4 C8 1.256(12) . ?
O5 C15 1.262(13) . ?
O6 C15 1.272(13) . ?
O7 C22 1.242(13) . ?
O8 C22 1.253(13) . ?
C1 C2 1.479(13) . ?
C2 C3 1.386(15) . ?
C2 C7 1.399(15) . ?
C3 C4 1.373(13) . ?
C3 H3 0.9400 . ?
C4 C5 1.382(15) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(15) . ?
C6 C7 1.371(13) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.508(13) . ?
C9 C10 1.370(15) . ?
C9 C14 1.400(14) . ?
C10 C11 1.380(13) . ?
C10 H10 0.9400 . ?
C11 C12 1.388(16) . ?
C11 H11 0.9400 . ?
C12 C13 1.379(15) . ?
C13 C14 1.379(12) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.486(14) . ?
C16 C21 1.373(14) . ?
C16 C17 1.375(14) . ?
C17 C18 1.390(12) . ?
C17 H17 0.9400 . ?
C18 C19 1.364(15) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(16) . ?
C20 C21 1.366(13) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.483(12) . ?
C23 C24 1.378(15) . ?
C23 C28 1.379(14) . ?
C24 C25 1.391(13) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(15) . ?
C25 H25 0.9400 . ?
C26 C27 1.383(15) . ?
C27 C28 1.403(12) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
O9 C29A 1.406(17) . ?
O9 C29B 1.434(16) . ?
O9 H9O 1.0005 . ?
C29A C30A 1.497(18) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A H30C 0.9700 . ?
C29B C30B 1.509(18) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30B H30D 0.9700 . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
O10 C31B 1.417(18) . ?
O10 C31A 1.424(12) . ?
O10 H10O 0.8137 . ?
C31A C32A 1.510(15) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A H32C 0.9700 . ?
C31B C32B 1.503(19) . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C32B H32D 0.9700 . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?

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
O5 Cu1 O7 89.0(3) . . ?
O5 Cu1 O3 169.5(3) . . ?
O7 Cu1 O3 91.7(4) . . ?
O5 Cu1 O1 88.7(3) . . ?
O7 Cu1 O1 166.7(4) . . ?
O3 Cu1 O1 88.2(3) . . ?
O5 Cu1 O9 94.5(3) . . ?
O7 Cu1 O9 94.3(3) . . ?
O3 Cu1 O9 95.9(3) . . ?
O1 Cu1 O9 98.9(3) . . ?
O5 Cu1 Cu2 84.1(2) . . ?
O7 Cu1 Cu2 84.1(3) . . ?
O3 Cu1 Cu2 85.5(2) . . ?
O1 Cu1 Cu2 82.6(2) . . ?
O9 Cu1 Cu2 177.92(16) . . ?
O6 Cu2 O8 89.8(3) . . ?
O6 Cu2 O2 90.6(4) . . ?
O8 Cu2 O2 169.8(4) . . ?
O6 Cu2 O4 167.6(3) . . ?
O8 Cu2 O4 88.6(3) . . ?
O2 Cu2 O4 88.8(3) . . ?
O6 Cu2 O10 95.0(3) . . ?
O8 Cu2 O10 96.3(3) . . ?
O2 Cu2 O10 93.8(3) . . ?
O4 Cu2 O10 97.5(3) . . ?
O6 Cu2 Cu1 85.2(2) . . ?
O8 Cu2 Cu1 84.0(2) . . ?
O2 Cu2 Cu1 85.8(3) . . ?
O4 Cu2 Cu1 82.4(2) . . ?
O10 Cu2 Cu1 179.58(17) . . ?
C1 O1 Cu1 125.0(7) . . ?
C1 O2 Cu2 121.4(7) . . ?
C8 O3 Cu1 121.4(8) . . ?
C8 O4 Cu2 124.1(7) . . ?
C15 O5 Cu1 123.6(8) . . ?
C15 O6 Cu2 121.3(8) . . ?
C22 O7 Cu1 123.7(8) . . ?
C22 O8 Cu2 123.3(7) . . ?
O1 C1 O2 123.5(10) . . ?
O1 C1 C2 118.9(11) . . ?
O2 C1 C2 117.6(10) . . ?
C3 C2 C7 120.1(10) . . ?
C3 C2 C1 120.9(11) . . ?
C7 C2 C1 119.0(11) . . ?
C4 C3 C2 119.7(11) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.9(11) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.8(10) . . ?
C6 C5 I1 119.2(9) . . ?
C4 C5 I1 119.9(8) . . ?
C5 C6 C7 120.2(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 119.4(11) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O3 C8 O4 124.8(10) . . ?
O3 C8 C9 118.3(11) . . ?
O4 C8 C9 116.8(10) . . ?
C10 C9 C14 118.4(10) . . ?
C10 C9 C8 121.4(11) . . ?
C14 C9 C8 120.1(10) . . ?
C9 C10 C11 121.7(12) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 119.3(12) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.9(11) . . ?
C13 C12 I2 119.8(10) . . ?
C11 C12 I2 120.2(9) . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.6(11) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O5 C15 O6 124.7(10) . . ?
O5 C15 C16 117.7(11) . . ?
O6 C15 C16 117.6(11) . . ?
C21 C16 C17 117.7(11) . . ?
C21 C16 C15 122.0(11) . . ?
C17 C16 C15 120.3(11) . . ?
C16 C17 C18 122.3(11) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 117.4(11) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C18 C19 C20 122.0(10) . . ?
C18 C19 I3 117.5(9) . . ?
C20 C19 I3 120.5(9) . . ?
C21 C20 C19 118.2(11) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C16 122.2(11) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
O7 C22 O8 124.0(10) . . ?
O7 C22 C23 119.7(11) . . ?
O8 C22 C23 116.3(11) . . ?
C24 C23 C28 118.6(10) . . ?
C24 C23 C22 119.7(11) . . ?
C28 C23 C22 121.6(10) . . ?
C23 C24 C25 121.9(12) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 118.2(11) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 121.9(10) . . ?
C25 C26 I4 120.7(9) . . ?
C27 C26 I4 117.4(9) . . ?
C26 C27 C28 118.3(11) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C23 C28 C27 121.0(11) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C29A O9 Cu1 135.7(14) . . ?
C29B O9 Cu1 117.8(11) . . ?
C29A O9 H9O 106.7 . . ?
C29B O9 H9O 126.7 . . ?
Cu1 O9 H9O 111.3 . . ?
O9 C29A C30A 104.5(17) . . ?
O9 C29A H29A 110.9 . . ?
C30A C29A H29A 110.9 . . ?
O9 C29A H29B 110.9 . . ?
C30A C29A H29B 110.9 . . ?
H29A C29A H29B 108.9 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O9 C29B C30B 116.7(19) . . ?
O9 C29B H29C 108.1 . . ?
C30B C29B H29C 108.1 . . ?
O9 C29B H29D 108.1 . . ?
C30B C29B H29D 108.1 . . ?
H29C C29B H29D 107.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31B O10 Cu2 123(2) . . ?
C31A O10 Cu2 118.3(8) . . ?
C31B O10 H10O 133.0 . . ?
C31A O10 H10O 111.1 . . ?
Cu2 O10 H10O 93.4 . . ?
O10 C31A C32A 113.0(14) . . ?
O10 C31A H31A 109.0 . . ?
C32A C31A H31A 109.0 . . ?
O10 C31A H31B 109.0 . . ?
C32A C31A H31B 109.0 . . ?
H31A C31A H31B 107.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O10 C31B C32B 111(2) . . ?
O10 C31B H31C 109.4 . . ?
C32B C31B H31C 109.4 . . ?
O10 C31B H31D 109.4 . . ?
C32B C31B H31D 109.4 . . ?
H31C C31B H31D 108.0 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -8.9(15) . . . . ?
Cu1 O1 C1 C2 172.9(6) . . . . ?
Cu2 O2 C1 O1 -3.4(15) . . . . ?
Cu2 O2 C1 C2 174.8(6) . . . . ?
O1 C1 C2 C3 178.3(9) . . . . ?
O2 C1 C2 C3 0.0(15) . . . . ?
O1 C1 C2 C7 -3.4(15) . . . . ?
O2 C1 C2 C7 178.3(9) . . . . ?
C7 C2 C3 C4 0.0(17) . . . . ?
C1 C2 C3 C4 178.3(9) . . . . ?
C2 C3 C4 C5 0.0(17) . . . . ?
C3 C4 C5 C6 1.5(17) . . . . ?
C3 C4 C5 I1 177.6(8) . . . . ?
C4 C5 C6 C7 -3.0(17) . . . . ?
I1 C5 C6 C7 -179.1(8) . . . . ?
C5 C6 C7 C2 3.0(17) . . . . ?
C3 C2 C7 C6 -1.5(17) . . . . ?
C1 C2 C7 C6 -179.8(9) . . . . ?
Cu1 O3 C8 O4 -6.4(15) . . . . ?
Cu1 O3 C8 C9 177.4(6) . . . . ?
Cu2 O4 C8 O3 -6.6(15) . . . . ?
Cu2 O4 C8 C9 169.7(6) . . . . ?
O3 C8 C9 C10 -2.3(15) . . . . ?
O4 C8 C9 C10 -178.8(10) . . . . ?
O3 C8 C9 C14 175.2(10) . . . . ?
O4 C8 C9 C14 -1.3(14) . . . . ?
C14 C9 C10 C11 0.2(16) . . . . ?
C8 C9 C10 C11 177.8(9) . . . . ?
C9 C10 C11 C12 1.2(17) . . . . ?
C10 C11 C12 C13 -2.0(18) . . . . ?
C10 C11 C12 I2 -177.4(8) . . . . ?
C11 C12 C13 C14 1.4(17) . . . . ?
I2 C12 C13 C14 176.9(8) . . . . ?
C12 C13 C14 C9 0.0(16) . . . . ?
C10 C9 C14 C13 -0.8(16) . . . . ?
C8 C9 C14 C13 -178.4(9) . . . . ?
Cu1 O5 C15 O6 -0.9(16) . . . . ?
Cu1 O5 C15 C16 179.8(6) . . . . ?
Cu2 O6 C15 O5 -8.9(16) . . . . ?
Cu2 O6 C15 C16 170.4(7) . . . . ?
O5 C15 C16 C21 170.2(10) . . . . ?
O6 C15 C16 C21 -9.1(16) . . . . ?
O5 C15 C16 C17 -10.9(15) . . . . ?
O6 C15 C16 C17 169.7(10) . . . . ?
C21 C16 C17 C18 -1.4(16) . . . . ?
C15 C16 C17 C18 179.7(9) . . . . ?
C16 C17 C18 C19 -2.3(16) . . . . ?
C17 C18 C19 C20 4.2(17) . . . . ?
C17 C18 C19 I3 -176.7(7) . . . . ?
C18 C19 C20 C21 -2.5(18) . . . . ?
I3 C19 C20 C21 178.5(8) . . . . ?
C19 C20 C21 C16 -1.4(18) . . . . ?
C17 C16 C21 C20 3.3(17) . . . . ?
C15 C16 C21 C20 -177.9(10) . . . . ?
Cu1 O7 C22 O8 -6.2(16) . . . . ?
Cu1 O7 C22 C23 173.3(7) . . . . ?
Cu2 O8 C22 O7 -2.9(15) . . . . ?
Cu2 O8 C22 C23 177.6(6) . . . . ?
O7 C22 C23 C24 -9.9(16) . . . . ?
O8 C22 C23 C24 169.7(10) . . . . ?
O7 C22 C23 C28 166.7(10) . . . . ?
O8 C22 C23 C28 -13.8(15) . . . . ?
C28 C23 C24 C25 1.8(17) . . . . ?
C22 C23 C24 C25 178.4(9) . . . . ?
C23 C24 C25 C26 -0.3(17) . . . . ?
C24 C25 C26 C27 0.5(16) . . . . ?
C24 C25 C26 I4 179.6(8) . . . . ?
C25 C26 C27 C28 -2.1(16) . . . . ?
I4 C26 C27 C28 178.8(7) . . . . ?
C24 C23 C28 C27 -3.5(16) . . . . ?
C22 C23 C28 C27 180.0(9) . . . . ?
C26 C27 C28 C23 3.6(16) . . . . ?
Cu1 O9 C29A C30A -64(3) . . . . ?
Cu1 O9 C29B C30B -168.3(16) . . . . ?
Cu2 O10 C31A C32A -173.4(11) . . . . ?
Cu2 O10 C31B C32B 92(3) . . . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_250k
_database_code_depnum_ccdc_archive 'CCDC 2039842'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 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         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.5859(3)
_cell_length_b                   11.5949(5)
_cell_length_c                   13.0118(6)
_cell_angle_alpha                91.610(2)
_cell_angle_beta                 103.887(2)
_cell_angle_gamma                99.737(2)
_cell_volume                     948.23(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    2381
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.16

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_F_000             570
_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    4.428
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13528
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         28.557
_diffrn_reflns_theta_full        25.242
_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             4822
_reflns_number_gt                3648
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0350P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     229
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.010
_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
Cu1 Cu 0.66728(7) 0.56496(4) 0.48222(4) 0.02811(12) Uani 1 1 d . . . . .
I1 I 1.29142(5) 0.31507(3) 1.10602(2) 0.04946(11) Uani 1 1 d . . . . .
I2 I 0.71184(8) -0.08553(3) 0.10757(4) 0.07609(15) Uani 1 1 d . . . . .
O1 O 0.8123(5) 0.5092(3) 0.6161(2) 0.0490(8) Uani 1 1 d . . . . .
O2 O 0.5276(5) 0.4017(3) 0.6479(3) 0.0616(11) Uani 1 1 d . . . . .
O3 O 0.6927(5) 0.4198(3) 0.4095(3) 0.0520(9) Uani 1 1 d . . . . .
O4 O 0.5942(6) 0.6897(3) 0.5632(3) 0.0635(11) Uani 1 1 d . . . . .
C1 C 0.7199(6) 0.4445(3) 0.6725(3) 0.0318(8) Uani 1 1 d . . . . .
C2 C 0.8550(6) 0.4127(3) 0.7745(3) 0.0321(8) Uani 1 1 d . . . . .
C3 C 0.7603(7) 0.3477(4) 0.8438(4) 0.0437(11) Uani 1 1 d . . . . .
H3 H 0.612200 0.322069 0.826101 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8835(7) 0.3204(4) 0.9395(4) 0.0453(11) Uani 1 1 d . . . . .
H4 H 0.819849 0.276646 0.986977 0.054 Uiso 1 1 calc R U . . .
C5 C 1.1003(7) 0.3584(4) 0.9636(3) 0.0387(10) Uani 1 1 d . . . . .
C6 C 1.1963(7) 0.4230(4) 0.8949(3) 0.0410(10) Uani 1 1 d . . . . .
H6 H 1.344680 0.447906 0.912419 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0739(7) 0.4507(4) 0.8007(3) 0.0387(9) Uani 1 1 d . . . . .
H7 H 1.138283 0.495445 0.754108 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5636(7) 0.3259(3) 0.3984(3) 0.0326(9) Uani 1 1 d . . . . .
C9 C 0.6006(6) 0.2266(4) 0.3337(3) 0.0336(9) Uani 1 1 d . . . . .
C10 C 0.7815(7) 0.2389(4) 0.2943(3) 0.0402(10) Uani 1 1 d . . . . .
H10 H 0.882504 0.308774 0.310484 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8126(8) 0.1487(4) 0.2315(4) 0.0448(11) Uani 1 1 d . . . . .
H11 H 0.933899 0.157200 0.204308 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6659(8) 0.0469(4) 0.2090(4) 0.0478(11) Uani 1 1 d . . . . .
C13 C 0.4851(8) 0.0321(4) 0.2472(4) 0.0545(13) Uani 1 1 d . . . . .
H13 H 0.384012 -0.037610 0.230001 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4564(8) 0.1216(4) 0.3108(4) 0.0474(11) Uani 1 1 d . . . . .
H14 H 0.336800 0.111493 0.339258 0.057 Uiso 1 1 calc R U . . .
O5 O 0.9409(5) 0.6722(3) 0.4505(3) 0.0399(7) Uani 1 1 d D U . . .
H5O H 1.016(8) 0.623(4) 0.446(5) 0.09(2) Uiso 1 1 d D . . . .
C15A C 0.928(2) 0.7885(9) 0.4211(14) 0.087(4) Uani 0.609(12) 1 d D U P A 1
H15A H 0.890812 0.831258 0.477760 0.104 Uiso 0.609(12) 1 calc R U P A 1
H15B H 0.812372 0.784548 0.357024 0.104 Uiso 0.609(12) 1 calc R U P A 1
C16A C 1.1202(15) 0.8554(9) 0.4007(9) 0.077(4) Uani 0.609(12) 1 d D U P A 1
H16A H 1.095831 0.933016 0.381321 0.116 Uiso 0.609(12) 1 calc R U P A 1
H16B H 1.235799 0.862412 0.464134 0.116 Uiso 0.609(12) 1 calc R U P A 1
H16C H 1.157157 0.815582 0.343087 0.116 Uiso 0.609(12) 1 calc R U P A 1
C15B C 0.948(5) 0.7686(16) 0.3893(17) 0.080(5) Uiso 0.391(12) 1 d D U P A 2
H15C H 0.833781 0.751496 0.324114 0.096 Uiso 0.391(12) 1 calc R U P A 2
H15D H 1.084005 0.782514 0.369068 0.096 Uiso 0.391(12) 1 calc R U P A 2
C16B C 0.926(3) 0.8757(18) 0.4472(16) 0.104(6) Uiso 0.391(12) 1 d D U P A 2
H16D H 0.931627 0.940843 0.402214 0.156 Uiso 0.391(12) 1 calc R U P A 2
H16E H 0.790353 0.862646 0.466172 0.156 Uiso 0.391(12) 1 calc R U P A 2
H16F H 1.040420 0.893644 0.511098 0.156 Uiso 0.391(12) 1 calc R U P A 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
Cu1 O4 1.956(3) . ?
Cu1 O2 1.956(3) 2_666 ?
Cu1 O1 1.959(3) . ?
Cu1 O3 1.960(3) . ?
Cu1 O5 2.142(3) . ?
Cu1 Cu1 2.5969(9) 2_666 ?
I1 C5 2.102(4) . ?
I2 C12 2.105(4) . ?
O1 C1 1.250(5) . ?
O2 C1 1.240(5) . ?
O3 C8 1.243(5) . ?
O4 C8 1.247(5) 2_666 ?
C1 C2 1.504(5) . ?
C2 C3 1.385(6) . ?
C2 C7 1.389(6) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.382(6) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.495(5) . ?
C9 C14 1.387(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.368(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.383(7) . ?
C13 C14 1.374(6) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
O5 C15A 1.423(9) . ?
O5 C15B 1.392(17) . ?
O5 H5O 0.82(2) . ?
C15A C16A 1.452(13) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C15B C16B 1.482(17) . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O2 91.13(18) . 2_666 ?
O4 Cu1 O1 89.07(16) . . ?
O2 Cu1 O1 168.38(13) 2_666 . ?
O4 Cu1 O3 168.33(13) . . ?
O2 Cu1 O3 88.99(16) 2_666 . ?
O1 Cu1 O3 88.48(15) . . ?
O4 Cu1 O5 95.02(13) . . ?
O2 Cu1 O5 94.28(13) 2_666 . ?
O1 Cu1 O5 97.28(12) . . ?
O3 Cu1 O5 96.61(13) . . ?
O4 Cu1 Cu1 85.24(10) . 2_666 ?
O2 Cu1 Cu1 84.92(9) 2_666 2_666 ?
O1 Cu1 Cu1 83.51(9) . 2_666 ?
O3 Cu1 Cu1 83.15(9) . 2_666 ?
O5 Cu1 Cu1 179.17(9) . 2_666 ?
C1 O1 Cu1 124.1(3) . . ?
C1 O2 Cu1 122.9(3) . 2_666 ?
C8 O3 Cu1 124.8(3) . . ?
C8 O4 Cu1 122.5(3) 2_666 . ?
O2 C1 O1 124.4(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 117.1(4) . . ?
C3 C2 C7 119.9(4) . . ?
C3 C2 C1 119.9(4) . . ?
C7 C2 C1 120.2(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 I1 119.7(3) . . ?
C6 C5 I1 119.0(3) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 O4 124.2(4) . 2_666 ?
O3 C8 C9 117.3(4) . . ?
O4 C8 C9 118.5(4) 2_666 . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 C8 121.2(4) . . ?
C10 C9 C8 120.0(4) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 I2 118.5(4) . . ?
C13 C12 I2 119.9(4) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C9 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C15A O5 Cu1 119.0(6) . . ?
C15B O5 Cu1 128.2(13) . . ?
C15A O5 H5O 138(5) . . ?
C15B O5 H5O 120(5) . . ?
Cu1 O5 H5O 101(4) . . ?
O5 C15A C16A 115.7(10) . . ?
O5 C15A H15A 108.4 . . ?
C16A C15A H15A 108.4 . . ?
O5 C15A H15B 108.4 . . ?
C16A C15A H15B 108.4 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O5 C15B C16B 111.8(17) . . ?
O5 C15B H15C 109.3 . . ?
C16B C15B H15C 109.3 . . ?
O5 C15B H15D 109.3 . . ?
C16B C15B H15D 109.3 . . ?
H15C C15B H15D 107.9 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C1 O1 -2.9(7) 2_666 . . . ?
Cu1 O2 C1 C2 -179.9(3) 2_666 . . . ?
Cu1 O1 C1 O2 4.6(6) . . . . ?
Cu1 O1 C1 C2 -178.3(3) . . . . ?
O2 C1 C2 C3 -7.0(6) . . . . ?
O1 C1 C2 C3 175.7(4) . . . . ?
O2 C1 C2 C7 174.6(4) . . . . ?
O1 C1 C2 C7 -2.6(6) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C3 C4 C5 I1 -178.6(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
I1 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C1 C2 C7 C6 178.9(4) . . . . ?
Cu1 O3 C8 O4 -3.7(6) . . . 2_666 ?
Cu1 O3 C8 C9 175.6(3) . . . . ?
O3 C8 C9 C14 -175.3(4) . . . . ?
O4 C8 C9 C14 4.1(6) 2_666 . . . ?
O3 C8 C9 C10 4.1(6) . . . . ?
O4 C8 C9 C10 -176.6(4) 2_666 . . . ?
C14 C9 C10 C11 1.5(6) . . . . ?
C8 C9 C10 C11 -177.8(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C10 C11 C12 I2 177.3(3) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
I2 C12 C13 C14 -178.1(4) . . . . ?
C12 C13 C14 C9 2.3(8) . . . . ?
C10 C9 C14 C13 -2.4(7) . . . . ?
C8 C9 C14 C13 176.9(4) . . . . ?
Cu1 O5 C15A C16A -179.9(9) . . . . ?
Cu1 O5 C15B C16B 78(2) . . . . ?

_refine_diff_density_max         0.983
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_210k
_database_code_depnum_ccdc_archive 'CCDC 2039841'
loop_
_audit_author_name
_audit_author_address
'Steven van Terwingen'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-12-07 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         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3144(9)
_cell_length_b                   13.0777(9)
_cell_length_c                   13.1092(9)
_cell_angle_alpha                74.5741(12)
_cell_angle_beta                 68.0058(11)
_cell_angle_gamma                87.7900(12)
_cell_volume                     1882.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    1468
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.87

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.461
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26937
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         28.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9505
_reflns_number_gt                3787
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9505
_refine_ls_number_parameters     442
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.912
_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
Cu1 Cu 0.43250(9) 0.51245(7) 0.19177(9) 0.0241(3) Uani 1 1 d . . . . .
Cu2 Cu 0.56213(9) 0.47593(7) 0.31272(9) 0.0245(3) Uani 1 1 d . . . . .
I1 I 0.68251(6) -0.11393(4) 0.06720(6) 0.0396(2) Uani 1 1 d . . . . .
I2 I -0.08916(6) 0.10164(6) 0.84809(6) 0.0605(3) Uani 1 1 d . . . . .
I3 I 1.08337(7) 0.88653(6) -0.34317(7) 0.0650(3) Uani 1 1 d . . . . .
I4 I 0.31316(6) 1.10093(4) 0.43827(6) 0.0401(2) Uani 1 1 d . . . . .
O1 O 0.5047(5) 0.3842(4) 0.1470(5) 0.0321(15) Uani 1 1 d . . . . .
O2 O 0.5819(5) 0.3369(4) 0.2791(5) 0.0374(16) Uani 1 1 d . . . . .
O3 O 0.3107(5) 0.4172(4) 0.3249(5) 0.0367(16) Uani 1 1 d . . . . .
O4 O 0.4094(5) 0.4179(4) 0.4374(5) 0.0327(15) Uani 1 1 d . . . . .
O5 O 0.5691(6) 0.5982(4) 0.0736(5) 0.0378(17) Uani 1 1 d . . . . .
O6 O 0.6903(5) 0.5414(5) 0.1657(5) 0.0379(16) Uani 1 1 d . . . . .
O7 O 0.3865(5) 0.6329(4) 0.2570(5) 0.0370(16) Uani 1 1 d . . . . .
O8 O 0.5225(5) 0.6169(4) 0.3325(5) 0.0325(15) Uani 1 1 d . . . . .
C1 C 0.5572(7) 0.3190(6) 0.2023(7) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.5845(7) 0.2178(6) 0.1710(7) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.6492(8) 0.1471(7) 0.2203(8) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.675437 0.164448 0.272780 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6755(8) 0.0522(6) 0.1936(8) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.717549 0.003684 0.229004 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6392(8) 0.0290(6) 0.1139(8) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.5771(8) 0.0996(6) 0.0629(7) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.553222 0.082529 0.008849 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5489(8) 0.1954(6) 0.0893(7) 0.031(2) Uani 1 1 d . . . . .
H7 H 0.507133 0.243841 0.053491 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3209(8) 0.3932(6) 0.4222(8) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.2229(8) 0.3282(6) 0.5220(8) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.1197(8) 0.3024(7) 0.5124(8) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.110605 0.328308 0.442183 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0292(8) 0.2384(7) 0.6058(8) 0.039(3) Uani 1 1 d . . . . .
H11 H -0.039966 0.220055 0.598322 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0424(8) 0.2023(7) 0.7090(8) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.1439(8) 0.2282(6) 0.7209(8) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.152455 0.203218 0.791492 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2330(8) 0.2914(6) 0.6270(7) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.301938 0.309853 0.634894 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6698(8) 0.5955(6) 0.0799(8) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.7702(8) 0.6589(6) -0.0189(7) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.7560(8) 0.7015(6) -0.1213(7) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.684964 0.687509 -0.127988 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8469(8) 0.7653(6) -0.2149(8) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.837508 0.793942 -0.284595 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9489(8) 0.7856(7) -0.2044(8) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.9657(8) 0.7408(7) -0.1023(8) 0.048(3) Uani 1 1 d . . . . .
H20 H 1.037268 0.754302 -0.096437 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8775(7) 0.6773(7) -0.0114(8) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.889031 0.645770 0.056785 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4439(8) 0.6647(6) 0.3062(8) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.4126(8) 0.7679(6) 0.3364(7) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.3475(8) 0.8372(6) 0.2877(8) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.321694 0.819431 0.235192 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3192(8) 0.9324(6) 0.3149(8) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.274115 0.979008 0.281629 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3583(8) 0.9582(6) 0.3918(8) 0.031(2) Uani 1 1 d . . . . .
C27 C 0.4223(8) 0.8903(6) 0.4421(8) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.446342 0.907568 0.495945 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4514(7) 0.7952(6) 0.4127(8) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.497660 0.749212 0.444891 0.034 Uiso 1 1 calc R U . . .
O9 O 0.3278(5) 0.5485(4) 0.0887(5) 0.0281(15) Uani 1 1 d D U . . .
H9O H 0.375976 0.555482 0.006442 0.034 Uiso 1 1 d R U . A .
C29A C 0.2310(13) 0.6154(15) 0.0976(15) 0.054(6) Uani 0.587(15) 1 d D U P A 1
H29A H 0.213622 0.630059 0.028184 0.065 Uiso 0.587(15) 1 calc R U P A 1
H29B H 0.249626 0.683133 0.108113 0.065 Uiso 0.587(15) 1 calc R U P A 1
C30A C 0.1280(15) 0.5556(16) 0.1995(17) 0.096(9) Uani 0.587(15) 1 d D U P A 1
H30A H 0.060181 0.597723 0.209052 0.145 Uiso 0.587(15) 1 calc R U P A 1
H30B H 0.110812 0.488746 0.187889 0.145 Uiso 0.587(15) 1 calc R U P A 1
H30C H 0.146633 0.541549 0.267411 0.145 Uiso 0.587(15) 1 calc R U P A 1
C29B C 0.2196(17) 0.595(2) 0.135(2) 0.032(5) Uiso 0.413(15) 1 d D U P A 2
H29C H 0.236755 0.666369 0.138470 0.038 Uiso 0.413(15) 1 calc R U P A 2
H29D H 0.176194 0.552279 0.213490 0.038 Uiso 0.413(15) 1 calc R U P A 2
C30B C 0.143(2) 0.6034(17) 0.0667(19) 0.042(6) Uiso 0.413(15) 1 d D U P A 2
H30D H 0.070864 0.635430 0.102362 0.062 Uiso 0.413(15) 1 calc R U P A 2
H30E H 0.184109 0.647099 -0.010548 0.062 Uiso 0.413(15) 1 calc R U P A 2
H30F H 0.123503 0.532925 0.064527 0.062 Uiso 0.413(15) 1 calc R U P A 2
O10 O 0.6690(5) 0.4461(4) 0.4116(5) 0.0344(16) Uani 1 1 d . . . . .
H10O H 0.660128 0.503582 0.425440 0.041 Uiso 1 1 d R U . . .
C31 C 0.7914(12) 0.4292(12) 0.3579(12) 0.098(5) Uani 1 1 d . . . . .
H31A H 0.796961 0.373542 0.319041 0.118 Uiso 1 1 calc R U . . .
H31B H 0.830068 0.494680 0.299038 0.118 Uiso 1 1 calc R U . . .
C32 C 0.8532(13) 0.4006(11) 0.4289(14) 0.121(6) Uani 1 1 d . . . . .
H32A H 0.839388 0.449053 0.476414 0.181 Uiso 1 1 calc R U . . .
H32B H 0.936415 0.403866 0.383079 0.181 Uiso 1 1 calc R U . . .
H32C H 0.827271 0.328692 0.477142 0.181 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.938(6) . ?
Cu1 O7 1.955(6) . ?
Cu1 O3 1.969(5) . ?
Cu1 O1 1.991(6) . ?
Cu1 O9 2.151(6) . ?
Cu1 Cu2 2.5932(12) . ?
Cu2 O8 1.948(5) . ?
Cu2 O2 1.967(6) . ?
Cu2 O6 1.972(6) . ?
Cu2 O4 1.983(5) . ?
Cu2 O10 2.129(6) . ?
I1 C5 2.108(8) . ?
I2 C12 2.087(8) . ?
I3 C19 2.104(8) . ?
I4 C26 2.106(8) . ?
O1 C1 1.285(10) . ?
O2 C1 1.233(9) . ?
O3 C8 1.282(10) . ?
O4 C8 1.248(10) . ?
O5 C15 1.272(10) . ?
O6 C15 1.267(10) . ?
O7 C22 1.262(10) . ?
O8 C22 1.239(10) . ?
C1 C2 1.479(11) . ?
C2 C3 1.385(12) . ?
C2 C7 1.397(12) . ?
C3 C4 1.373(11) . ?
C3 H3 0.9400 . ?
C4 C5 1.384(12) . ?
C4 H4 0.9400 . ?
C5 C6 1.372(12) . ?
C6 C7 1.385(11) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.482(11) . ?
C9 C14 1.383(12) . ?
C9 C10 1.386(12) . ?
C10 C11 1.395(11) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(13) . ?
C11 H11 0.9400 . ?
C12 C13 1.382(12) . ?
C13 C14 1.385(10) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.484(11) . ?
C16 C17 1.383(12) . ?
C16 C21 1.395(12) . ?
C17 C18 1.398(10) . ?
C17 H17 0.9400 . ?
C18 C19 1.356(12) . ?
C18 H18 0.9400 . ?
C19 C20 1.400(13) . ?
C20 C21 1.366(11) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.501(11) . ?
C23 C24 1.375(12) . ?
C23 C28 1.384(11) . ?
C24 C25 1.381(11) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(12) . ?
C25 H25 0.9400 . ?
C26 C27 1.367(12) . ?
C27 C28 1.394(10) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
O9 C29B 1.430(17) . ?
O9 C29A 1.439(14) . ?
O9 H9O 0.9983 . ?
C29A C30A 1.502(16) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A H30C 0.9700 . ?
C29B C30B 1.513(18) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30B H30D 0.9700 . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
O10 C31 1.442(14) . ?
O10 H10O 0.8129 . ?
C31 C32 1.382(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?

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
O5 Cu1 O7 89.4(3) . . ?
O5 Cu1 O3 170.8(3) . . ?
O7 Cu1 O3 91.3(3) . . ?
O5 Cu1 O1 88.8(3) . . ?
O7 Cu1 O1 165.9(3) . . ?
O3 Cu1 O1 88.4(2) . . ?
O5 Cu1 O9 93.7(2) . . ?
O7 Cu1 O9 94.9(2) . . ?
O3 Cu1 O9 95.3(2) . . ?
O1 Cu1 O9 99.2(2) . . ?
O5 Cu1 Cu2 84.6(2) . . ?
O7 Cu1 Cu2 83.89(19) . . ?
O3 Cu1 Cu2 86.35(19) . . ?
O1 Cu1 Cu2 82.04(18) . . ?
O9 Cu1 Cu2 177.93(14) . . ?
O8 Cu2 O2 169.7(3) . . ?
O8 Cu2 O6 89.6(3) . . ?
O2 Cu2 O6 90.5(3) . . ?
O8 Cu2 O4 88.6(3) . . ?
O2 Cu2 O4 88.8(3) . . ?
O6 Cu2 O4 165.9(3) . . ?
O8 Cu2 O10 95.9(2) . . ?
O2 Cu2 O10 94.4(2) . . ?
O6 Cu2 O10 95.8(2) . . ?
O4 Cu2 O10 98.3(2) . . ?
O8 Cu2 Cu1 84.13(18) . . ?
O2 Cu2 Cu1 85.63(19) . . ?
O6 Cu2 Cu1 84.06(19) . . ?
O4 Cu2 Cu1 81.88(18) . . ?
O10 Cu2 Cu1 179.84(18) . . ?
C1 O1 Cu1 123.6(6) . . ?
C1 O2 Cu2 122.0(6) . . ?
C8 O3 Cu1 119.4(6) . . ?
C8 O4 Cu2 124.4(6) . . ?
C15 O5 Cu1 123.0(6) . . ?
C15 O6 Cu2 121.6(6) . . ?
C22 O7 Cu1 121.7(6) . . ?
C22 O8 Cu2 122.6(6) . . ?
O2 C1 O1 123.1(8) . . ?
O2 C1 C2 120.8(8) . . ?
O1 C1 C2 116.0(8) . . ?
C3 C2 C7 120.4(8) . . ?
C3 C2 C1 119.4(9) . . ?
C7 C2 C1 120.2(8) . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.0(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 I1 119.5(7) . . ?
C4 C5 I1 120.0(7) . . ?
C5 C6 C7 121.4(9) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 117.8(9) . . ?
C6 C7 H7 121.1 . . ?
C2 C7 H7 121.1 . . ?
O4 C8 O3 124.3(8) . . ?
O4 C8 C9 118.0(8) . . ?
O3 C8 C9 117.7(8) . . ?
C14 C9 C10 118.6(8) . . ?
C14 C9 C8 120.4(8) . . ?
C10 C9 C8 121.0(9) . . ?
C9 C10 C11 120.7(9) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.9(8) . . ?
C11 C12 I2 119.9(7) . . ?
C13 C12 I2 119.1(7) . . ?
C12 C13 C14 118.9(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 121.6(9) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O6 C15 O5 124.0(8) . . ?
O6 C15 C16 117.4(9) . . ?
O5 C15 C16 118.5(8) . . ?
C17 C16 C21 119.3(8) . . ?
C17 C16 C15 118.5(9) . . ?
C21 C16 C15 122.2(9) . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 I3 119.6(7) . . ?
C20 C19 I3 119.5(7) . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 120.5(9) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
O8 C22 O7 125.1(8) . . ?
O8 C22 C23 117.9(9) . . ?
O7 C22 C23 117.0(8) . . ?
C24 C23 C28 119.1(8) . . ?
C24 C23 C22 121.0(9) . . ?
C28 C23 C22 119.9(9) . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 119.0(9) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 121.0(8) . . ?
C27 C26 I4 118.9(7) . . ?
C25 C26 I4 120.0(7) . . ?
C26 C27 C28 119.2(9) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 120.5(9) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29B O9 Cu1 116.4(10) . . ?
C29A O9 Cu1 129.7(11) . . ?
C29B O9 H9O 127.5 . . ?
C29A O9 H9O 109.4 . . ?
Cu1 O9 H9O 111.7 . . ?
O9 C29A C30A 106.4(12) . . ?
O9 C29A H29A 110.4 . . ?
C30A C29A H29A 110.4 . . ?
O9 C29A H29B 110.4 . . ?
C30A C29A H29B 110.4 . . ?
H29A C29A H29B 108.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O9 C29B C30B 113.5(18) . . ?
O9 C29B H29C 108.9 . . ?
C30B C29B H29C 108.9 . . ?
O9 C29B H29D 108.9 . . ?
C30B C29B H29D 108.9 . . ?
H29C C29B H29D 107.7 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31 O10 Cu2 119.3(7) . . ?
C31 O10 H10O 111.7 . . ?
Cu2 O10 H10O 93.8 . . ?
C32 C31 O10 116.4(13) . . ?
C32 C31 H31A 108.2 . . ?
O10 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
O10 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O2 C1 O1 -8.1(12) . . . . ?
Cu2 O2 C1 C2 173.6(6) . . . . ?
Cu1 O1 C1 O2 -10.1(12) . . . . ?
Cu1 O1 C1 C2 168.3(5) . . . . ?
O2 C1 C2 C3 -6.7(13) . . . . ?
O1 C1 C2 C3 174.9(8) . . . . ?
O2 C1 C2 C7 175.6(8) . . . . ?
O1 C1 C2 C7 -2.8(12) . . . . ?
C7 C2 C3 C4 -2.7(14) . . . . ?
C1 C2 C3 C4 179.6(8) . . . . ?
C2 C3 C4 C5 1.8(14) . . . . ?
C3 C4 C5 C6 -0.4(14) . . . . ?
C3 C4 C5 I1 178.1(6) . . . . ?
C4 C5 C6 C7 -0.1(14) . . . . ?
I1 C5 C6 C7 -178.6(6) . . . . ?
C5 C6 C7 C2 -0.7(14) . . . . ?
C3 C2 C7 C6 2.1(13) . . . . ?
C1 C2 C7 C6 179.8(7) . . . . ?
Cu2 O4 C8 O3 -11.4(12) . . . . ?
Cu2 O4 C8 C9 166.0(6) . . . . ?
Cu1 O3 C8 O4 -7.3(11) . . . . ?
Cu1 O3 C8 C9 175.4(5) . . . . ?
O4 C8 C9 C14 -3.5(12) . . . . ?
O3 C8 C9 C14 174.0(8) . . . . ?
O4 C8 C9 C10 176.8(8) . . . . ?
O3 C8 C9 C10 -5.7(12) . . . . ?
C14 C9 C10 C11 -1.7(14) . . . . ?
C8 C9 C10 C11 178.0(8) . . . . ?
C9 C10 C11 C12 1.2(14) . . . . ?
C10 C11 C12 C13 -0.4(14) . . . . ?
C10 C11 C12 I2 -177.6(7) . . . . ?
C11 C12 C13 C14 0.1(14) . . . . ?
I2 C12 C13 C14 177.4(6) . . . . ?
C10 C9 C14 C13 1.5(14) . . . . ?
C8 C9 C14 C13 -178.3(8) . . . . ?
C12 C13 C14 C9 -0.7(14) . . . . ?
Cu2 O6 C15 O5 -12.0(12) . . . . ?
Cu2 O6 C15 C16 168.2(5) . . . . ?
Cu1 O5 C15 O6 -3.9(12) . . . . ?
Cu1 O5 C15 C16 175.9(5) . . . . ?
O6 C15 C16 C17 167.5(8) . . . . ?
O5 C15 C16 C17 -12.4(12) . . . . ?
O6 C15 C16 C21 -13.0(12) . . . . ?
O5 C15 C16 C21 167.2(8) . . . . ?
C21 C16 C17 C18 -2.2(13) . . . . ?
C15 C16 C17 C18 177.4(8) . . . . ?
C16 C17 C18 C19 -0.3(14) . . . . ?
C17 C18 C19 C20 2.1(14) . . . . ?
C17 C18 C19 I3 -177.6(6) . . . . ?
C18 C19 C20 C21 -1.2(15) . . . . ?
I3 C19 C20 C21 178.5(7) . . . . ?
C19 C20 C21 C16 -1.4(15) . . . . ?
C17 C16 C21 C20 3.1(14) . . . . ?
C15 C16 C21 C20 -176.5(9) . . . . ?
Cu2 O8 C22 O7 -5.1(12) . . . . ?
Cu2 O8 C22 C23 173.8(5) . . . . ?
Cu1 O7 C22 O8 -10.5(12) . . . . ?
Cu1 O7 C22 C23 170.5(5) . . . . ?
O8 C22 C23 C24 164.8(8) . . . . ?
O7 C22 C23 C24 -16.2(13) . . . . ?
O8 C22 C23 C28 -14.1(12) . . . . ?
O7 C22 C23 C28 164.9(8) . . . . ?
C28 C23 C24 C25 -0.7(14) . . . . ?
C22 C23 C24 C25 -179.6(8) . . . . ?
C23 C24 C25 C26 0.5(14) . . . . ?
C24 C25 C26 C27 -1.1(14) . . . . ?
C24 C25 C26 I4 -178.4(7) . . . . ?
C25 C26 C27 C28 2.0(13) . . . . ?
I4 C26 C27 C28 179.3(6) . . . . ?
C24 C23 C28 C27 1.6(13) . . . . ?
C22 C23 C28 C27 -179.5(7) . . . . ?
C26 C27 C28 C23 -2.2(13) . . . . ?
Cu1 O9 C29A C30A -74(2) . . . . ?
Cu1 O9 C29B C30B -171.5(15) . . . . ?
Cu2 O10 C31 C32 -174.2(10) . . . . ?

_refine_diff_density_max         1.030
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.174

