# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 1973649'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I3, 2(C18 H20 N3), 0.5(C3 H6 O)'
_chemical_formula_sum            'C37.50 H43 Cu I3 N6 O0.50'
_chemical_formula_weight         1030.02
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4311(8)
_cell_length_b                   12.7612(10)
_cell_length_c                   13.7276(10)
_cell_angle_alpha                86.6270(10)
_cell_angle_beta                 83.697(2)
_cell_angle_gamma                82.2020(10)
_cell_volume                     1970.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.874
_cell_measurement_theta_min      2.461
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13107
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.494
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6823
_reflns_number_total             7512
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+2.5021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) O1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C34(H34A,H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C33(H33A,H33B,
 H33C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.24893(3) 0.83787(3) 0.27507(3) 0.03338(9) Uani 1 1 d . . . . .
I1 I 1.12991(2) 1.01555(2) 0.23171(2) 0.03298(6) Uani 1 1 d . . . . .
I2 I 1.18683(2) 0.76349(2) 0.44699(2) 0.03813(6) Uani 1 1 d . . . . .
I3 I 1.40789(2) 0.73656(2) 0.16081(2) 0.03721(6) Uani 1 1 d . . . . .
C1 C 0.8681(3) 0.9441(3) 0.4538(2) 0.0368(7) Uani 1 1 d . . . . .
H1A H 0.819889 1.013208 0.462180 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.947397 0.954258 0.422704 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.874924 0.907379 0.518033 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.8731(3) 0.8500(2) 0.3054(2) 0.0323(7) Uani 1 1 d . . . . .
H2 H 0.951720 0.866720 0.290223 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8253(3) 0.7962(3) 0.2402(2) 0.0351(7) Uani 1 1 d . . . . .
H3 H 0.870222 0.774176 0.180840 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7099(3) 0.7743(3) 0.2623(2) 0.0366(7) Uani 1 1 d . . . . .
H4 H 0.673933 0.738302 0.217259 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6476(3) 0.8047(3) 0.3497(2) 0.0332(7) Uani 1 1 d . . . . .
H5 H 0.568187 0.789741 0.364284 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6982(2) 0.8570(2) 0.4172(2) 0.0264(6) Uani 1 1 d . . . . .
C7 C 0.6387(3) 0.8877(3) 0.5112(2) 0.0302(6) Uani 1 1 d . . . . .
H7 H 0.676809 0.929883 0.549427 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5332(3) 0.8606(2) 0.5481(2) 0.0296(6) Uani 1 1 d . . . . .
H8 H 0.495899 0.818228 0.509385 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4712(2) 0.8901(2) 0.6417(2) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.3541(2) 0.8695(2) 0.6655(2) 0.0265(6) Uani 1 1 d . . . . .
H10 H 0.318721 0.831957 0.621226 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2886(2) 0.9020(2) 0.7510(2) 0.0250(6) Uani 1 1 d . . . . .
H11 H 0.209188 0.886820 0.764578 0.030 Uiso 1 1 calc R . . . .
C12 C 0.3377(2) 0.9573(2) 0.8184(2) 0.0239(6) Uani 1 1 d . . . . .
C13 C 0.4570(3) 0.9744(3) 0.7966(2) 0.0311(7) Uani 1 1 d . . . . .
H13 H 0.494027 1.008480 0.842310 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5207(3) 0.9425(3) 0.7105(2) 0.0308(6) Uani 1 1 d . . . . .
H14 H 0.600558 0.956486 0.697228 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3300(3) 1.0417(3) 0.9754(3) 0.0489(10) Uani 1 1 d . . . . .
H15A H 0.388445 0.987674 1.002492 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.270243 1.067942 1.028112 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.369973 1.100510 0.945007 0.073 Uiso 1 1 calc GR . . . .
C16 C 0.1586(2) 0.9601(2) 0.9347(2) 0.0273(6) Uani 1 1 d . . . . .
H16A H 0.110519 0.963729 0.878610 0.033 Uiso 1 1 calc R . . . .
H16B H 0.115251 1.007789 0.984794 0.033 Uiso 1 1 calc R . . . .
C17 C 0.1743(3) 0.8467(3) 0.9784(2) 0.0339(7) Uani 1 1 d . . . . .
H17A H 0.228363 0.801298 0.932125 0.041 Uiso 1 1 calc R . . . .
H17B H 0.211863 0.845451 1.040170 0.041 Uiso 1 1 calc R . . . .
C18 C 0.0621(3) 0.8034(2) 0.9984(2) 0.0322(7) Uani 1 1 d . . . . .
N1 N 0.8113(2) 0.88041(19) 0.39140(18) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.2724(2) 0.9957(2) 0.90188(18) 0.0294(5) Uani 1 1 d . . . . .
N3 N -0.0257(3) 0.7693(3) 1.0120(2) 0.0451(7) Uani 1 1 d . . . . .
C19 C 0.1333(4) 0.6445(3) 0.7254(3) 0.0493(9) Uani 1 1 d . . . . .
H19A H 0.214908 0.610735 0.709689 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.131394 0.694889 0.776907 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.104527 0.682101 0.666544 0.074 Uiso 1 1 calc GR . . . .
C20 C -0.0022(3) 0.5721(3) 0.8514(2) 0.0389(8) Uani 1 1 d . . . . .
H20 H 0.011317 0.626950 0.891007 0.047 Uiso 1 1 calc R . . . .
C21 C -0.0799(3) 0.5042(3) 0.8871(2) 0.0389(8) Uani 1 1 d . . . . .
H21 H -0.119670 0.510771 0.951379 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1003(3) 0.4258(3) 0.8288(2) 0.0370(7) Uani 1 1 d . . . . .
H22 H -0.155659 0.378568 0.851970 0.044 Uiso 1 1 calc R . . . .
C23 C -0.0395(3) 0.4164(3) 0.7364(2) 0.0324(7) Uani 1 1 d . . . . .
H23 H -0.053732 0.362242 0.696203 0.039 Uiso 1 1 calc R . . . .
C24 C 0.0424(2) 0.4850(2) 0.7008(2) 0.0275(6) Uani 1 1 d . . . . .
C25 C 0.1104(3) 0.4773(3) 0.6060(2) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.162716 0.528304 0.586896 0.035 Uiso 1 1 calc R . . . .
C26 C 0.1038(3) 0.4022(2) 0.5435(2) 0.0285(6) Uani 1 1 d . . . . .
H26 H 0.051326 0.351703 0.564382 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1687(2) 0.3902(2) 0.4470(2) 0.0256(6) Uani 1 1 d . . . . .
C28 C 0.1489(3) 0.3084(2) 0.3899(2) 0.0307(6) Uani 1 1 d . . . . .
H28 H 0.094618 0.261305 0.416231 0.037 Uiso 1 1 calc R . . . .
C29 C 0.2052(3) 0.2938(2) 0.2969(2) 0.0305(6) Uani 1 1 d . . . . .
H29 H 0.190277 0.236553 0.260845 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2845(2) 0.3628(2) 0.2548(2) 0.0287(6) Uani 1 1 d . . . . .
C31 C 0.3048(3) 0.4455(3) 0.3121(2) 0.0311(6) Uani 1 1 d . . . . .
H31 H 0.358458 0.493222 0.286043 0.037 Uiso 1 1 calc R . . . .
C32 C 0.2483(2) 0.4581(2) 0.4050(2) 0.0294(6) Uani 1 1 d . . . . .
H32 H 0.263689 0.514571 0.441711 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3155(3) 0.2642(3) 0.1044(3) 0.0424(8) Uani 1 1 d . . . . .
H33A H 0.346867 0.197868 0.137452 0.064 Uiso 1 1 calc GR . . . .
H33B H 0.356402 0.269667 0.038040 0.064 Uiso 1 1 calc GR . . . .
H33C H 0.230251 0.265230 0.100406 0.064 Uiso 1 1 calc GR . . . .
C34 C 0.4316(3) 0.4115(3) 0.1196(2) 0.0360(7) Uani 1 1 d . . . . .
H34A H 0.416340 0.484879 0.142103 0.043 Uiso 1 1 calc R . . . .
H34B H 0.437405 0.414588 0.047052 0.043 Uiso 1 1 calc R . . . .
C35 C 0.5470(3) 0.3561(4) 0.1543(3) 0.0548(10) Uani 1 1 d . . . . .
H35A H 0.541143 0.354071 0.226826 0.066 Uiso 1 1 calc R . . . .
H35B H 0.560956 0.282335 0.132914 0.066 Uiso 1 1 calc R . . . .
C36 C 0.6471(3) 0.4124(4) 0.1137(3) 0.0597(12) Uani 1 1 d . . . . .
N4 N 0.0569(2) 0.5633(2) 0.75987(18) 0.0326(6) Uani 1 1 d . . . . .
N5 N 0.3346(2) 0.3531(2) 0.1595(2) 0.0364(6) Uani 1 1 d . . . . .
N6 N 0.7254(3) 0.4540(4) 0.0825(3) 0.0816(14) Uani 1 1 d . . . . .
C37 C -0.522(3) 0.430(3) 0.5472(11) 0.073(5) Uani 0.5 1 d D . P A -1
H37A H -0.463932 0.385859 0.584694 0.109 Uiso 0.5 1 calc GR . P A -1
H37B H -0.586134 0.389344 0.537065 0.109 Uiso 0.5 1 calc GR . P A -1
H37C H -0.554798 0.492902 0.583610 0.109 Uiso 0.5 1 calc GR . P A -1
C38 C -0.4613(6) 0.4636(7) 0.4483(6) 0.0472(18) Uani 0.5 1 d D . P A -1
C39 C -0.472(3) 0.570(3) 0.4152(14) 0.071(5) Uani 0.5 1 d . . P A -1
H39A H -0.419121 0.607508 0.448768 0.107 Uiso 0.5 1 calc GR . P A -1
H39B H -0.553862 0.603047 0.429456 0.107 Uiso 0.5 1 calc GR . P A -1
H39C H -0.448842 0.574857 0.344307 0.107 Uiso 0.5 1 calc GR . P A -1
O1 O -0.4141(6) 0.3929(6) 0.3953(5) 0.0749(19) Uani 0.5 1 d . . P A -1


_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 I1 2.5551(5) . ?
Cu1 I2 2.5546(5) . ?
Cu1 I3 2.5316(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.471(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(5) . ?
C2 N1 1.357(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 C7 1.441(4) . ?
C6 N1 1.370(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.338(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.442(4) . ?
C9 C10 1.400(4) . ?
C9 C14 1.397(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(4) . ?
C12 C13 1.407(4) . ?
C12 N2 1.374(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N2 1.454(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(4) . ?
C16 N2 1.453(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.457(4) . ?
C18 N3 1.139(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 N4 1.470(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(5) . ?
C20 N4 1.362(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(4) . ?
C24 C25 1.441(4) . ?
C24 N4 1.361(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.338(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.451(4) . ?
C27 C28 1.398(4) . ?
C27 C32 1.397(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(4) . ?
C30 C31 1.411(4) . ?
C30 N5 1.375(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 N5 1.453(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(5) . ?
C34 N5 1.458(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.474(6) . ?
C36 N6 1.133(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.521(16) . ?
C38 C39 1.40(3) . ?
C38 O1 1.223(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
I2 Cu1 I1 113.403(16) . . ?
I3 Cu1 I1 125.113(17) . . ?
I3 Cu1 I2 121.437(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C3 C2 H2 119.2 . . ?
N1 C2 H2 119.2 . . ?
N1 C2 C3 121.7(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 123.9(3) . . ?
N1 C6 C5 117.2(3) . . ?
N1 C6 C7 118.9(3) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 C6 124.2(3) . . ?
C8 C7 H7 117.9 . . ?
C7 C8 H8 117.2 . . ?
C7 C8 C9 125.6(3) . . ?
C9 C8 H8 117.2 . . ?
C10 C9 C8 119.6(3) . . ?
C14 C9 C8 123.3(3) . . ?
C14 C9 C10 117.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 117.4(2) . . ?
N2 C12 C11 122.0(2) . . ?
N2 C12 C13 120.6(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
N2 C16 C17 111.3(2) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.4(3) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N3 C18 C17 178.6(3) . . ?
C2 N1 C1 117.4(2) . . ?
C2 N1 C6 121.4(3) . . ?
C6 N1 C1 121.1(2) . . ?
C12 N2 C15 120.2(2) . . ?
C12 N2 C16 120.3(2) . . ?
C16 N2 C15 116.2(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 N4 121.4(3) . . ?
N4 C20 H20 119.3 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 123.7(3) . . ?
N4 C24 C23 117.1(3) . . ?
N4 C24 C25 119.2(3) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 C24 123.6(3) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 116.7 . . ?
C25 C26 C27 126.6(3) . . ?
C27 C26 H26 116.7 . . ?
C28 C27 C26 119.1(3) . . ?
C32 C27 C26 124.0(3) . . ?
C32 C27 C28 116.9(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(3) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 117.3(3) . . ?
N5 C30 C29 120.8(3) . . ?
N5 C30 C31 121.8(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.0 . . ?
C31 C32 C27 121.9(3) . . ?
C31 C32 H32 119.0 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
N5 C34 H34A 109.9 . . ?
N5 C34 H34B 109.9 . . ?
N5 C34 C35 109.1(3) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.4(3) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N6 C36 C35 178.8(5) . . ?
C20 N4 C19 117.4(3) . . ?
C24 N4 C19 120.9(3) . . ?
C24 N4 C20 121.7(3) . . ?
C30 N5 C33 120.0(3) . . ?
C30 N5 C34 121.6(3) . . ?
C33 N5 C34 116.4(3) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C39 C38 C37 121(2) . . ?
O1 C38 C37 116.8(17) . . ?
O1 C38 C39 121.6(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A I2 0.98 3.17 3.993(3) 143.2 2_776 yes
C1 H1B I1 0.98 3.29 4.182(3) 151.9 . yes
C2 H2 I1 0.95 2.99 3.858(3) 153.3 . yes
C3 H3 N3 0.95 2.49 3.411(4) 164.1 1_654 yes
C15 H15B I1 0.98 3.15 4.003(3) 146.5 1_456 yes
C16 H16A I1 0.99 3.25 4.182(3) 156.8 2_676 yes
C17 H17B I3 0.99 3.06 3.925(3) 146.1 1_456 yes
C19 H19A O1 0.98 2.55 3.433(8) 149.3 2_566 yes
C19 H19C I2 0.98 3.21 4.042(4) 143.4 1_455 yes
C20 H20 N3 0.95 2.50 3.407(5) 160.7 . yes
C21 H21 N6 0.95 2.53 3.381(5) 149.3 1_456 yes
C23 H23 I2 0.95 3.23 4.135(3) 159.5 2_666 yes
C29 H29 I1 0.95 3.05 3.940(3) 156.3 1_445 yes
C34 H34A I3 0.99 3.22 4.188(3) 164.7 1_455 yes
C35 H35A O1 0.99 2.51 3.453(8) 158.4 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C2 N1 C1 -176.2(3) . . . . ?
C3 C2 N1 C6 0.9(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C4 C5 C6 N1 2.4(5) . . . . ?
C5 C6 C7 C8 6.8(5) . . . . ?
C5 C6 N1 C1 174.3(3) . . . . ?
C5 C6 N1 C2 -2.6(4) . . . . ?
C6 C7 C8 C9 -179.9(3) . . . . ?
C7 C6 N1 C1 -5.5(4) . . . . ?
C7 C6 N1 C2 177.6(3) . . . . ?
C7 C8 C9 C10 170.8(3) . . . . ?
C7 C8 C9 C14 -6.9(5) . . . . ?
C8 C9 C10 C11 -175.8(3) . . . . ?
C8 C9 C14 C13 176.5(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C9 C14 C13 -1.2(5) . . . . ?
C10 C11 C12 C13 -2.3(4) . . . . ?
C10 C11 C12 N2 176.5(3) . . . . ?
C11 C12 C13 C14 3.1(5) . . . . ?
C11 C12 N2 C15 172.9(3) . . . . ?
C11 C12 N2 C16 14.0(4) . . . . ?
C12 C13 C14 C9 -1.3(5) . . . . ?
C13 C12 N2 C15 -8.4(5) . . . . ?
C13 C12 N2 C16 -167.3(3) . . . . ?
C14 C9 C10 C11 2.0(5) . . . . ?
C17 C16 N2 C12 73.2(3) . . . . ?
C17 C16 N2 C15 -86.5(4) . . . . ?
N1 C2 C3 C4 1.3(5) . . . . ?
N1 C6 C7 C8 -173.4(3) . . . . ?
N2 C12 C13 C14 -175.7(3) . . . . ?
N2 C16 C17 C18 -171.4(2) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C21 C20 N4 C19 176.2(3) . . . . ?
C21 C20 N4 C24 -1.2(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 178.4(3) . . . . ?
C22 C23 C24 N4 -2.0(4) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C23 C24 N4 C19 -174.7(3) . . . . ?
C23 C24 N4 C20 2.6(4) . . . . ?
C24 C25 C26 C27 179.5(3) . . . . ?
C25 C24 N4 C19 4.9(4) . . . . ?
C25 C24 N4 C20 -177.8(3) . . . . ?
C25 C26 C27 C28 -178.3(3) . . . . ?
C25 C26 C27 C32 -0.7(5) . . . . ?
C26 C27 C28 C29 178.4(3) . . . . ?
C26 C27 C32 C31 -177.8(3) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C28 C27 C32 C31 -0.1(4) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C28 C29 C30 N5 -175.4(3) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 N5 C33 -6.3(5) . . . . ?
C29 C30 N5 C34 -169.5(3) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C31 C30 N5 C33 177.4(3) . . . . ?
C31 C30 N5 C34 14.2(5) . . . . ?
C32 C27 C28 C29 0.6(4) . . . . ?
C35 C34 N5 C30 79.0(4) . . . . ?
C35 C34 N5 C33 -84.8(4) . . . . ?
N4 C20 C21 C22 -0.9(5) . . . . ?
N4 C24 C25 C26 178.9(3) . . . . ?
N5 C30 C31 C32 175.9(3) . . . . ?
N5 C34 C35 C36 179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1973652'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu5 I7, 2(C18 H23 N2 O2)'
_chemical_formula_sum            'C36 H46 Cu5 I7 N4 O4'
_chemical_formula_weight         1804.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Cu I H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 -2.8874 3.6899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0976 5.4914 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.75790(10)
_cell_length_b                   13.3539(2)
_cell_length_c                   23.2205(3)
_cell_angle_alpha                100.7150(10)
_cell_angle_beta                 95.0080(10)
_cell_angle_gamma                101.2030(10)
_cell_volume                     2299.53(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14399
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.4470
_cell_measurement_theta_min      2.9870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    37.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.544
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -20.00   0.50    0.05    --  -76.71 111.00 109.00  120
  2  ω    -96.00  -4.00   0.50    0.05    --  -76.71  77.00  90.00  184
  3  ω    -74.00 -46.00   0.50    0.05    --   -2.66 -57.00  60.00   56
  4  ω    -38.00  14.00   0.50    0.05    --   -2.66 -57.00  60.00  104
  5  ω    -13.00  16.00   0.50    0.05    --   -2.66 -99.00 -30.00   58
  6  ω     57.00  99.00   0.50    0.05    --   71.40-111.00  15.00   84
  7  ω     16.00 104.00   0.50    0.05    --   71.40 -99.00 -90.00  176
  8  ω      8.00  86.00   0.50    0.05    --   71.40 -57.00 -60.00  156
  9  ω     56.00 143.00   0.50    0.05    --   71.40  57.00  90.00  174
 10  ω     88.00 113.00   0.50    0.05    --   71.40 111.00 109.00   50
 11  ω   -114.00 -37.00   0.50    0.05    --  -76.71 125.00 120.00  154
 12  ω    -55.00 -29.00   0.50    0.05    --  -76.71  38.00-120.00   52
 13  ω    -88.00 -62.00   0.50    0.05    --  -76.71  38.00-120.00   52
 14  ω    -16.00  24.00   0.50    0.05    --   -2.66  77.00-180.00   80
 15  ω     27.00  65.00   0.50    0.05    --   -2.66  77.00-180.00   76
 16  ω      0.00  89.00   0.50    0.05    --   71.40 -99.00-150.00  178
 17  ω    -13.00  14.00   0.50    0.05    --   -2.66 -99.00 150.00   54
 18  ω   -111.00 -86.00   0.50    0.05    --  -76.71-111.00  15.00   50
 19  ω   -138.00 -63.00   0.50    0.05    --  -76.71 -38.00 -60.00  150
 20  ω   -142.00 -88.00   0.50    0.05    --  -76.71 -99.00  60.00  108
 21  ω   -144.00 -66.00   0.50    0.05    --  -76.71 -77.00 -90.00  156
 22  ω     76.00 141.00   0.50    0.05    --   71.40 125.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0918385000
_diffrn_orient_matrix_UB_12      0.0660358000
_diffrn_orient_matrix_UB_13      0.0269430000
_diffrn_orient_matrix_UB_21      0.1005443000
_diffrn_orient_matrix_UB_22      0.0088890000
_diffrn_orient_matrix_UB_23      0.0513532000
_diffrn_orient_matrix_UB_31      0.1137558000
_diffrn_orient_matrix_UB_32      0.0805160000
_diffrn_orient_matrix_UB_33      -0.0118171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8623
_reflns_number_total             10279
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+22.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33)
2.c Tetrahedral OH refined with riding coordinates:
 O1(H1), O3(H3A)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C34(H34A,H34B,H34C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.52393(14) 0.23777(9) 0.27253(5) 0.0175(2) Uani 1 1 d . . . . .
Cu2 Cu 0.23119(16) 0.31930(10) 0.23330(5) 0.0229(3) Uani 1 1 d . . . . .
Cu3 Cu -0.16296(16) 0.31848(10) 0.23834(5) 0.0228(3) Uani 1 1 d . . . . .
Cu4 Cu -0.21418(16) 0.12403(10) 0.26810(5) 0.0211(3) Uani 1 1 d . . . . .
Cu5 Cu 0.19074(15) 0.12477(9) 0.26692(5) 0.0205(3) Uani 1 1 d . . . . .
I1 I 0.30473(6) 0.30320(4) 0.34371(2) 0.01668(11) Uani 1 1 d . . . . .
I2 I 0.52426(6) 0.32639(4) 0.17899(2) 0.02305(12) Uani 1 1 d . . . . .
I3 I 0.44930(6) 0.03518(4) 0.22757(2) 0.01881(11) Uani 1 1 d . . . . .
I4 I 0.07541(6) 0.47593(4) 0.22302(2) 0.02041(11) Uani 1 1 d . . . . .
I5 I -0.04350(6) -0.00967(4) 0.30405(2) 0.01827(11) Uani 1 1 d . . . . .
I6 I -0.03112(6) 0.15823(4) 0.17478(2) 0.01556(10) Uani 1 1 d . . . . .
I7 I -0.18165(6) 0.29689(4) 0.34828(2) 0.01762(11) Uani 1 1 d . . . . .
C1 C 0.0646(12) 0.1614(7) 0.4652(4) 0.0277(19) Uani 1 1 d . . . . .
H1A H -0.017872 0.128917 0.429836 0.033 Uiso 1 1 calc R . . . .
H1B H 0.165978 0.205116 0.454050 0.033 Uiso 1 1 calc R . . . .
C2 C -0.0245(11) 0.2278(7) 0.5088(4) 0.0264(19) Uani 1 1 d . . . . .
H2A H -0.071275 0.276811 0.489219 0.032 Uiso 1 1 calc R . . . .
H2B H -0.123382 0.182973 0.520552 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1023(12) 0.2359(7) 0.6080(4) 0.0271(19) Uani 1 1 d . . . . .
H3 H 0.033324 0.168856 0.603042 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2029(14) 0.2791(8) 0.6602(4) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.202312 0.243171 0.690869 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3096(15) 0.3806(8) 0.6674(5) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.378813 0.413010 0.703249 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3094(13) 0.4292(7) 0.6217(4) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.382313 0.494856 0.625923 0.036 Uiso 1 1 calc R . . . .
C7 C 0.1970(11) 0.3816(7) 0.5650(4) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.2013(11) 0.4364(7) 0.5171(4) 0.0263(19) Uani 1 1 d . . . . .
H8 H 0.127304 0.404436 0.482207 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3025(11) 0.5284(7) 0.5194(4) 0.0249(18) Uani 1 1 d . . . . .
H9 H 0.376808 0.556512 0.554732 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3171(11) 0.5935(7) 0.4755(4) 0.0255(18) Uani 1 1 d . . . . .
C11 C 0.4334(11) 0.6897(7) 0.4921(4) 0.0234(17) Uani 1 1 d . . . . .
H11 H 0.495824 0.707842 0.529880 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4611(11) 0.7596(6) 0.4555(4) 0.0214(17) Uani 1 1 d . . . . .
H12 H 0.543110 0.822409 0.468536 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3659(11) 0.7366(7) 0.3983(4) 0.0208(16) Uani 1 1 d . . . . .
C14 C 0.2471(11) 0.6392(6) 0.3812(4) 0.0248(18) Uani 1 1 d . . . . .
H14 H 0.182627 0.620510 0.343707 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2243(10) 0.5700(6) 0.4195(4) 0.0241(18) Uani 1 1 d . . . . .
H15 H 0.144383 0.506313 0.407001 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2848(15) 0.7758(8) 0.3021(4) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.301008 0.709698 0.281381 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.323027 0.828420 0.280047 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.161801 0.771294 0.306408 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.5186(12) 0.9036(8) 0.3760(4) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.573994 0.914901 0.341174 0.038 Uiso 1 1 calc R . . . .
H17B H 0.610721 0.899564 0.405997 0.038 Uiso 1 1 calc R . . . .
C18 C 0.4392(13) 0.9970(8) 0.3985(5) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.528905 1.060881 0.404160 0.043 Uiso 1 1 calc R . . . .
H18B H 0.343475 1.000474 0.369605 0.043 Uiso 1 1 calc R . . . .
N1 N 0.0973(9) 0.2863(6) 0.5622(3) 0.0242(15) Uani 1 1 d . . . . .
N2 N 0.3904(10) 0.8035(5) 0.3610(3) 0.0255(16) Uani 1 1 d . . . . .
O1 O 0.1210(9) 0.0828(5) 0.4916(3) 0.0355(15) Uani 1 1 d . . . . .
H1 H 0.087535 0.085177 0.524240 0.053 Uiso 1 1 calc R . . . .
O2 O 0.3730(10) 0.9867(5) 0.4536(3) 0.0389(16) Uani 1 1 d . . . . .
H2 H 0.286607 1.013337 0.456446 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.8897(11) 1.3316(7) 0.0618(4) 0.0249(18) Uani 1 1 d . . . . .
H19A H 0.840889 1.354592 0.097755 0.030 Uiso 1 1 calc R . . . .
H19B H 0.956765 1.279774 0.068489 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7419(10) 1.2845(6) 0.0119(4) 0.0209(17) Uani 1 1 d . . . . .
H20A H 0.659600 1.229408 0.023423 0.025 Uiso 1 1 calc R . . . .
H20B H 0.678139 1.337565 0.004688 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8481(10) 1.3071(7) -0.0804(4) 0.0228(17) Uani 1 1 d . . . . .
H21 H 0.834652 1.375532 -0.069593 0.027 Uiso 1 1 calc R . . . .
C22 C 0.9076(11) 1.2764(7) -0.1333(4) 0.0234(18) Uani 1 1 d . . . . .
H22 H 0.934158 1.322740 -0.158217 0.028 Uiso 1 1 calc R . . . .
C23 C 0.9274(10) 1.1732(7) -0.1488(4) 0.0231(18) Uani 1 1 d . . . . .
H23 H 0.964045 1.148783 -0.184896 0.028 Uiso 1 1 calc R . . . .
C24 C 0.8916(10) 1.1083(6) -0.1095(3) 0.0187(16) Uani 1 1 d . . . . .
H24 H 0.910932 1.040862 -0.118736 0.022 Uiso 1 1 calc R . . . .
C25 C 0.8271(9) 1.1405(6) -0.0564(3) 0.0162(15) Uani 1 1 d . . . . .
C26 C 0.7852(10) 1.0716(6) -0.0153(4) 0.0201(16) Uani 1 1 d . . . . .
H26 H 0.777059 1.102086 0.023533 0.024 Uiso 1 1 calc R . . . .
C27 C 0.7578(10) 0.9674(6) -0.0297(4) 0.0195(16) Uani 1 1 d . . . . .
H27 H 0.764222 0.938100 -0.068889 0.023 Uiso 1 1 calc R . . . .
C28 C 0.7191(9) 0.8958(6) 0.0095(3) 0.0155(15) Uani 1 1 d . . . . .
C29 C 0.6640(10) 0.9251(6) 0.0648(3) 0.0175(16) Uani 1 1 d . . . . .
H29 H 0.646989 0.992648 0.076357 0.021 Uiso 1 1 calc R . . . .
C30 C 0.6340(10) 0.8572(6) 0.1028(4) 0.0212(17) Uani 1 1 d . . . . .
H30 H 0.593895 0.878649 0.138747 0.025 Uiso 1 1 calc R . . . .
C31 C 0.6644(10) 0.7549(6) 0.0872(4) 0.0184(16) Uani 1 1 d . . . . .
C32 C 0.7143(10) 0.7235(6) 0.0307(3) 0.0181(16) Uani 1 1 d . . . . .
H32 H 0.731864 0.656212 0.018735 0.022 Uiso 1 1 calc R . . . .
C33 C 0.7370(10) 0.7930(6) -0.0069(4) 0.0203(16) Uani 1 1 d . . . . .
H33 H 0.765299 0.770170 -0.044568 0.024 Uiso 1 1 calc R . . . .
C34 C 0.5876(12) 0.7254(7) 0.1847(4) 0.029(2) Uani 1 1 d . . . . .
H34A H 0.663166 0.790875 0.204291 0.043 Uiso 1 1 calc GR . . . .
H34B H 0.593298 0.674556 0.208646 0.043 Uiso 1 1 calc GR . . . .
H34C H 0.467799 0.734038 0.178487 0.043 Uiso 1 1 calc GR . . . .
C35 C 0.6571(11) 0.5825(6) 0.1114(4) 0.0233(17) Uani 1 1 d . . . . .
H35A H 0.691464 0.558708 0.146872 0.028 Uiso 1 1 calc R . . . .
H35B H 0.749583 0.577536 0.086178 0.028 Uiso 1 1 calc R . . . .
C36 C 0.4883(10) 0.5111(7) 0.0799(4) 0.0227(17) Uani 1 1 d . . . . .
H36A H 0.460641 0.530431 0.042494 0.027 Uiso 1 1 calc R . . . .
H36B H 0.506978 0.440408 0.071387 0.027 Uiso 1 1 calc R . . . .
N3 N 0.8080(8) 1.2413(5) -0.0431(3) 0.0183(13) Uani 1 1 d . . . . .
N4 N 0.6460(9) 0.6902(5) 0.1278(3) 0.0245(15) Uani 1 1 d . . . . .
O3 O 1.0024(8) 1.4177(5) 0.0470(3) 0.0310(14) Uani 1 1 d . . . . .
H3A H 1.037389 1.398794 0.015303 0.047 Uiso 1 1 calc R . . . .
O4 O 0.3396(8) 0.5124(5) 0.1119(3) 0.0294(14) Uani 1 1 d . . . . .
H4A H 0.316807 0.458651 0.124606 0.044 Uiso 1 1 calc GR . . . .


_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 Cu2 2.8533(17) . ?
Cu1 Cu3 2.7073(16) 1_655 ?
Cu1 Cu4 2.7610(17) 1_655 ?
Cu1 Cu5 2.7070(16) . ?
Cu1 I1 2.6302(12) . ?
Cu1 I2 2.6597(13) . ?
Cu1 I3 2.6420(13) . ?
Cu1 I7 2.6487(12) 1_655 ?
Cu2 Cu5 2.8172(18) . ?
Cu2 I1 2.6348(13) . ?
Cu2 I2 2.6888(13) . ?
Cu2 I4 2.6475(14) . ?
Cu2 I6 2.7100(13) . ?
Cu3 Cu4 2.7735(18) . ?
Cu3 I2 2.7145(13) 1_455 ?
Cu3 I4 2.6171(13) . ?
Cu3 I6 2.7828(14) . ?
Cu3 I7 2.6348(13) . ?
Cu4 I3 2.6573(13) 1_455 ?
Cu4 I5 2.6301(13) . ?
Cu4 I6 2.7523(13) . ?
Cu4 I7 2.6367(13) . ?
Cu5 I1 2.6390(13) . ?
Cu5 I3 2.6713(13) . ?
Cu5 I5 2.6173(12) . ?
Cu5 I6 2.7842(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(12) . ?
C1 O1 1.427(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N1 1.481(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.345(13) . ?
C3 N1 1.363(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.415(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.345(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.473(13) . ?
C7 C8 1.439(13) . ?
C7 N1 1.341(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.312(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.457(12) . ?
C10 C11 1.384(12) . ?
C10 C15 1.379(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.412(11) . ?
C13 C14 1.407(11) . ?
C13 N2 1.355(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(13) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 N2 1.475(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(13) . ?
C17 N2 1.465(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 O2 1.440(12) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.505(11) . ?
C19 O3 1.418(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N3 1.477(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(12) . ?
C21 N3 1.357(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(11) . ?
C25 C26 1.459(11) . ?
C25 N3 1.364(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.340(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.447(11) . ?
C28 C29 1.400(11) . ?
C28 C33 1.392(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.418(11) . ?
C31 C32 1.413(11) . ?
C31 N4 1.390(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(11) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 N4 1.459(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.499(11) . ?
C35 N4 1.439(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 O4 1.426(10) . ?
O3 H3A 0.8200 . ?
O4 H4A 0.8200 . ?

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
Cu3 Cu1 Cu2 115.12(6) 1_655 . ?
Cu3 Cu1 Cu4 60.95(4) 1_655 1_655 ?
Cu4 Cu1 Cu2 159.30(6) 1_655 . ?
Cu5 Cu1 Cu2 60.82(4) . . ?
Cu5 Cu1 Cu3 160.22(6) . 1_655 ?
Cu5 Cu1 Cu4 115.17(6) . 1_655 ?
I1 Cu1 Cu2 57.26(4) . . ?
I1 Cu1 Cu3 137.24(5) . 1_655 ?
I1 Cu1 Cu4 140.75(5) . 1_655 ?
I1 Cu1 Cu5 59.25(4) . . ?
I1 Cu1 I2 110.97(4) . . ?
I1 Cu1 I3 115.31(4) . . ?
I1 Cu1 I7 98.35(4) . 1_655 ?
I2 Cu1 Cu2 58.26(4) . . ?
I2 Cu1 Cu3 60.76(4) . 1_655 ?
I2 Cu1 Cu4 107.77(5) . 1_655 ?
I2 Cu1 Cu5 106.01(5) . . ?
I3 Cu1 Cu2 107.37(5) . . ?
I3 Cu1 Cu3 107.11(5) . 1_655 ?
I3 Cu1 Cu4 58.87(4) . 1_655 ?
I3 Cu1 Cu5 59.91(4) . . ?
I3 Cu1 I2 104.62(4) . . ?
I3 Cu1 I7 112.43(4) . 1_655 ?
I7 Cu1 Cu2 139.62(5) 1_655 . ?
I7 Cu1 Cu3 58.92(4) 1_655 1_655 ?
I7 Cu1 Cu4 58.30(4) 1_655 1_655 ?
I7 Cu1 Cu5 137.93(5) 1_655 . ?
I7 Cu1 I2 115.58(4) 1_655 . ?
Cu5 Cu2 Cu1 57.02(4) . . ?
I1 Cu2 Cu1 57.11(4) . . ?
I1 Cu2 Cu5 57.78(4) . . ?
I1 Cu2 I2 109.92(4) . . ?
I1 Cu2 I4 113.28(5) . . ?
I1 Cu2 I6 110.79(5) . . ?
I2 Cu2 Cu1 57.27(4) . . ?
I2 Cu2 Cu5 102.22(5) . . ?
I2 Cu2 I6 110.60(5) . . ?
I4 Cu2 Cu1 152.11(6) . . ?
I4 Cu2 Cu5 144.42(6) . . ?
I4 Cu2 I2 112.65(5) . . ?
I4 Cu2 I6 99.19(4) . . ?
I6 Cu2 Cu1 108.70(5) . . ?
I6 Cu2 Cu5 60.46(4) . . ?
Cu1 Cu3 Cu4 60.48(4) 1_455 . ?
Cu1 Cu3 I2 58.75(4) 1_455 1_455 ?
Cu1 Cu3 I6 109.46(5) 1_455 . ?
Cu4 Cu3 I6 59.38(4) . . ?
I2 Cu3 Cu4 105.87(5) 1_455 . ?
I2 Cu3 I6 108.63(4) 1_455 . ?
I4 Cu3 Cu1 151.83(6) . 1_455 ?
I4 Cu3 Cu4 144.52(6) . . ?
I4 Cu3 I2 107.44(5) . 1_455 ?
I4 Cu3 I6 98.10(4) . . ?
I4 Cu3 I7 116.28(5) . . ?
I7 Cu3 Cu1 59.43(4) . 1_455 ?
I7 Cu3 Cu4 58.29(4) . . ?
I7 Cu3 I2 114.19(5) . 1_455 ?
I7 Cu3 I6 110.87(5) . . ?
Cu1 Cu4 Cu3 58.57(4) 1_455 . ?
I3 Cu4 Cu1 58.33(4) 1_455 1_455 ?
I3 Cu4 Cu3 104.80(5) 1_455 . ?
I3 Cu4 I6 109.38(4) 1_455 . ?
I5 Cu4 Cu1 153.12(6) . 1_455 ?
I5 Cu4 Cu3 142.64(5) . . ?
I5 Cu4 I3 111.43(5) . 1_455 ?
I5 Cu4 I6 98.04(4) . . ?
I5 Cu4 I7 113.03(5) . . ?
I6 Cu4 Cu1 108.78(5) . 1_455 ?
I6 Cu4 Cu3 60.47(4) . . ?
I7 Cu4 Cu1 58.72(4) . 1_455 ?
I7 Cu4 Cu3 58.22(4) . . ?
I7 Cu4 I3 112.32(5) . 1_455 ?
I7 Cu4 I6 111.77(4) . . ?
Cu1 Cu5 Cu2 62.16(4) . . ?
Cu1 Cu5 I6 110.84(5) . . ?
I1 Cu5 Cu1 58.93(4) . . ?
I1 Cu5 Cu2 57.64(4) . . ?
I1 Cu5 I3 114.02(4) . . ?
I1 Cu5 I6 108.40(4) . . ?
I3 Cu5 Cu1 58.84(4) . . ?
I3 Cu5 Cu2 107.60(5) . . ?
I3 Cu5 I6 111.86(4) . . ?
I5 Cu5 Cu1 151.60(6) . . ?
I5 Cu5 Cu2 140.69(6) . . ?
I5 Cu5 I1 113.63(5) . . ?
I5 Cu5 I3 110.22(5) . . ?
I5 Cu5 I6 97.55(4) . . ?
I6 Cu5 Cu2 57.86(4) . . ?
Cu1 I1 Cu2 65.63(4) . . ?
Cu1 I1 Cu5 61.83(4) . . ?
Cu2 I1 Cu5 64.58(4) . . ?
Cu1 I2 Cu2 64.48(4) . . ?
Cu1 I2 Cu3 60.49(4) . 1_655 ?
Cu2 I2 Cu3 120.60(4) . 1_655 ?
Cu1 I3 Cu4 62.80(4) . 1_655 ?
Cu1 I3 Cu5 61.26(4) . . ?
Cu4 I3 Cu5 120.06(4) 1_655 . ?
Cu3 I4 Cu2 71.29(4) . . ?
Cu5 I5 Cu4 73.56(4) . . ?
Cu2 I6 Cu3 67.90(4) . . ?
Cu2 I6 Cu4 98.65(4) . . ?
Cu2 I6 Cu5 61.68(4) . . ?
Cu3 I6 Cu5 98.33(4) . . ?
Cu4 I6 Cu3 60.14(4) . . ?
Cu4 I6 Cu5 69.15(4) . . ?
Cu3 I7 Cu1 61.65(4) . 1_455 ?
Cu3 I7 Cu4 63.49(4) . . ?
Cu4 I7 Cu1 62.98(4) . 1_455 ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
O1 C1 C2 109.8(7) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C2 C1 112.9(7) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C4 C3 H3 118.7 . . ?
C4 C3 N1 122.6(9) . . ?
N1 C3 H3 118.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(9) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(10) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(9) . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 120.1(8) . . ?
N1 C7 C6 115.2(8) . . ?
N1 C7 C8 124.7(9) . . ?
C7 C8 H8 117.7 . . ?
C9 C8 C7 124.5(9) . . ?
C9 C8 H8 117.7 . . ?
C8 C9 H9 114.8 . . ?
C8 C9 C10 130.4(8) . . ?
C10 C9 H9 114.8 . . ?
C11 C10 C9 116.6(8) . . ?
C15 C10 C9 126.6(8) . . ?
C15 C10 C11 116.8(8) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.3(8) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 116.6(7) . . ?
N2 C13 C12 122.0(8) . . ?
N2 C13 C14 121.4(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(8) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 121.8(8) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N2 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
N2 C17 C18 114.3(8) . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O2 C18 C17 109.4(7) . . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
C3 N1 C2 115.1(7) . . ?
C7 N1 C2 122.3(8) . . ?
C7 N1 C3 122.6(8) . . ?
C13 N2 C16 119.5(7) . . ?
C13 N2 C17 123.1(7) . . ?
C17 N2 C16 117.4(7) . . ?
C1 O1 H1 109.5 . . ?
C18 O2 H2 109.5 . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O3 C19 H19A 109.8 . . ?
O3 C19 H19B 109.8 . . ?
O3 C19 C20 109.3(7) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N3 C20 C19 112.1(7) . . ?
N3 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
C22 C21 H21 118.8 . . ?
N3 C21 H21 118.8 . . ?
N3 C21 C22 122.4(8) . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 118.1(8) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(8) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 122.5(7) . . ?
N3 C25 C24 117.3(7) . . ?
N3 C25 C26 120.2(7) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 C25 124.3(8) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 H27 116.8 . . ?
C26 C27 C28 126.4(8) . . ?
C28 C27 H27 116.8 . . ?
C29 C28 C27 122.8(7) . . ?
C33 C28 C27 120.1(7) . . ?
C33 C28 C29 117.0(7) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.3(7) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 118.0(7) . . ?
N4 C31 C30 119.3(7) . . ?
N4 C31 C32 122.7(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 118.8 . . ?
C32 C33 C28 122.4(7) . . ?
C32 C33 H33 118.8 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
N4 C35 H35A 108.7 . . ?
N4 C35 H35B 108.7 . . ?
N4 C35 C36 114.2(7) . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O4 C36 C35 114.5(7) . . ?
O4 C36 H36A 108.6 . . ?
O4 C36 H36B 108.6 . . ?
C21 N3 C20 116.5(7) . . ?
C21 N3 C25 121.2(7) . . ?
C25 N3 C20 122.3(7) . . ?
C31 N4 C34 120.3(7) . . ?
C31 N4 C35 120.9(7) . . ?
C35 N4 C34 118.1(7) . . ?
C19 O3 H3A 109.5 . . ?
C36 O4 H4A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A I5 0.97 3.12 3.932(9) 142.1 . yes
C1 H1B I1 0.97 3.26 4.069(9) 142.2 . yes
C3 H3 I5 0.93 3.30 3.927(8) 126.3 2_556 yes
C4 H4 I5 0.93 3.15 3.838(10) 132.3 2_556 yes
C6 H6 I1 0.93 3.18 4.091(9) 166.8 2_666 yes
C14 H14 I4 0.93 3.04 3.880(8) 151.4 . yes
C16 H16A I4 0.96 3.25 4.033(10) 140.5 . yes
C16 H16B I3 0.96 3.24 4.185(10) 169.7 1_565 yes
C17 H17A I5 0.97 3.19 3.981(9) 140.0 1_665 yes
C18 H18B I5 0.97 3.21 4.148(10) 162.6 1_565 yes
O1 H1 O1 0.82 2.44 2.720(14) 101.0 2_556 yes
O2 H2 O1 0.82 1.88 2.665(10) 159.5 1_565 yes
C19 H19A I2 0.97 3.23 4.098(9) 149.5 1_565 yes
C19 H19A I4 0.97 3.25 3.887(8) 124.7 1_665 yes
C19 H19B I6 0.97 3.20 3.893(9) 129.8 1_665 yes
C21 H21 O4 0.93 2.48 3.209(10) 135.8 2_675 yes
C22 H22 I4 0.93 3.33 4.212(8) 160.0 2_675 yes
C24 H24 I6 0.93 3.09 3.989(8) 164.3 2_665 yes
C30 H30 I3 0.93 3.10 3.947(8) 152.7 1_565 yes
C36 H36B I2 0.97 3.16 3.704(9) 116.7 . yes
O3 H3A N3 0.82 2.55 2.904(9) 107.7 . yes
O4 H4A I2 0.82 2.98 3.617(6) 136.2 . yes
O4 H4A I4 0.82 3.08 3.479(6) 112.4 . yes

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
C1 C2 N1 C3 -90.8(9) . . . . ?
C1 C2 N1 C7 88.4(10) . . . . ?
C3 C4 C5 C6 -1.3(15) . . . . ?
C4 C3 N1 C2 -178.5(9) . . . . ?
C4 C3 N1 C7 2.4(14) . . . . ?
C4 C5 C6 C7 2.1(15) . . . . ?
C5 C6 C7 C8 -179.9(9) . . . . ?
C5 C6 C7 N1 -0.7(13) . . . . ?
C6 C7 C8 C9 1.0(13) . . . . ?
C6 C7 N1 C2 179.4(8) . . . . ?
C6 C7 N1 C3 -1.5(12) . . . . ?
C7 C8 C9 C10 -178.2(8) . . . . ?
C8 C7 N1 C2 -1.5(13) . . . . ?
C8 C7 N1 C3 177.6(8) . . . . ?
C8 C9 C10 C11 177.8(9) . . . . ?
C8 C9 C10 C15 -0.8(15) . . . . ?
C9 C10 C11 C12 -179.9(8) . . . . ?
C9 C10 C15 C14 179.1(8) . . . . ?
C10 C11 C12 C13 1.7(13) . . . . ?
C11 C10 C15 C14 0.5(12) . . . . ?
C11 C12 C13 C14 -1.4(12) . . . . ?
C11 C12 C13 N2 -179.7(8) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C12 C13 N2 C16 -179.0(8) . . . . ?
C12 C13 N2 C17 1.2(13) . . . . ?
C13 C14 C15 C10 -0.3(12) . . . . ?
C14 C13 N2 C16 2.7(12) . . . . ?
C14 C13 N2 C17 -177.1(8) . . . . ?
C15 C10 C11 C12 -1.2(12) . . . . ?
C18 C17 N2 C13 -97.3(10) . . . . ?
C18 C17 N2 C16 82.9(10) . . . . ?
N1 C3 C4 C5 -0.9(15) . . . . ?
N1 C7 C8 C9 -178.1(8) . . . . ?
N2 C13 C14 C15 179.1(8) . . . . ?
N2 C17 C18 O2 64.5(10) . . . . ?
O1 C1 C2 N1 63.7(9) . . . . ?
C19 C20 N3 C21 -90.5(8) . . . . ?
C19 C20 N3 C25 89.9(9) . . . . ?
C21 C22 C23 C24 -2.0(11) . . . . ?
C22 C21 N3 C20 -178.8(7) . . . . ?
C22 C21 N3 C25 0.7(11) . . . . ?
C22 C23 C24 C25 3.6(11) . . . . ?
C23 C24 C25 C26 178.6(7) . . . . ?
C23 C24 C25 N3 -2.9(11) . . . . ?
C24 C25 C26 C27 -18.7(12) . . . . ?
C24 C25 N3 C20 -179.7(7) . . . . ?
C24 C25 N3 C21 0.8(10) . . . . ?
C25 C26 C27 C28 178.8(7) . . . . ?
C26 C25 N3 C20 -1.2(10) . . . . ?
C26 C25 N3 C21 179.2(7) . . . . ?
C26 C27 C28 C29 15.7(12) . . . . ?
C26 C27 C28 C33 -163.9(8) . . . . ?
C27 C28 C29 C30 -177.5(7) . . . . ?
C27 C28 C33 C32 175.2(7) . . . . ?
C28 C29 C30 C31 2.0(12) . . . . ?
C29 C28 C33 C32 -4.5(11) . . . . ?
C29 C30 C31 C32 -4.0(11) . . . . ?
C29 C30 C31 N4 175.3(7) . . . . ?
C30 C31 C32 C33 1.8(11) . . . . ?
C30 C31 N4 C34 3.0(11) . . . . ?
C30 C31 N4 C35 173.3(7) . . . . ?
C31 C32 C33 C28 2.5(12) . . . . ?
C32 C31 N4 C34 -177.7(7) . . . . ?
C32 C31 N4 C35 -7.4(12) . . . . ?
C33 C28 C29 C30 2.2(11) . . . . ?
C36 C35 N4 C31 -82.4(9) . . . . ?
C36 C35 N4 C34 88.1(9) . . . . ?
N3 C21 C22 C23 -0.1(12) . . . . ?
N3 C25 C26 C27 162.9(7) . . . . ?
N4 C31 C32 C33 -177.5(7) . . . . ?
N4 C35 C36 O4 -57.2(10) . . . . ?
O3 C19 C20 N3 63.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.212
_oxdiff_exptl_absorpt_empirical_full_min 0.516
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1973651'
loop_
_audit_author_name
_audit_author_address
'H.H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cu3 I4, C17 H21 N2 O'
_chemical_formula_sum            'C17 H21 Cu3 I4 N2 O'
_chemical_formula_weight         967.58
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.749(3)
_cell_length_b                   23.701(9)
_cell_length_c                   25.770(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4733(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10105
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4387
_reflns_number_total             5414
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+18.3039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.52298(11) 0.35458(4) 0.16805(3) 0.0558(2) Uani 1 1 d . . . . .
Cu2 Cu 0.90145(11) 0.35462(4) 0.17217(3) 0.0543(2) Uani 1 1 d . . . . .
Cu3 Cu 0.70175(11) 0.35067(3) 0.26979(3) 0.05128(19) Uani 1 1 d . . . . .
I1 I 0.95089(4) 0.42653(2) 0.25236(2) 0.03022(8) Uani 1 1 d . . . . .
I2 I 0.70284(4) 0.26688(2) 0.20518(2) 0.03780(9) Uani 1 1 d . . . . .
I3 I 0.72271(5) 0.40322(2) 0.09800(2) 0.04172(10) Uani 1 1 d . . . . .
I4 I 0.71023(4) 0.32154(2) 0.36788(2) 0.03987(10) Uani 1 1 d . . . . .
C1 C 0.5425(9) 0.6691(2) 0.3877(2) 0.0484(15) Uani 1 1 d . . . . .
H1A H 0.423697 0.668736 0.374681 0.073 Uiso 1 1 calc GR . . . .
H1B H 0.616795 0.689077 0.363059 0.073 Uiso 1 1 calc GR . . . .
H1C H 0.546025 0.688227 0.421394 0.073 Uiso 1 1 calc GR . . . .
C2 C 0.6401(8) 0.5914(2) 0.4424(2) 0.0442(13) Uani 1 1 d . . . . .
H2 H 0.627045 0.616448 0.470843 0.053 Uiso 1 1 calc R . . . .
C3 C 0.6933(9) 0.5380(3) 0.4513(2) 0.0562(17) Uani 1 1 d . . . . .
H3 H 0.717657 0.525507 0.485543 0.067 Uiso 1 1 calc R . . . .
C4 C 0.7117(11) 0.5017(3) 0.4091(2) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.748790 0.463938 0.414318 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6764(9) 0.5207(2) 0.3604(2) 0.0492(15) Uani 1 1 d . . . . .
H5 H 0.688424 0.495574 0.331851 0.059 Uiso 1 1 calc R . . . .
C6 C 0.6230(7) 0.5759(2) 0.35133(19) 0.0324(10) Uani 1 1 d . . . . .
C7 C 0.5854(7) 0.5980(2) 0.30013(19) 0.0357(11) Uani 1 1 d . . . . .
H7 H 0.523907 0.632538 0.297297 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6341(7) 0.5714(2) 0.25656(19) 0.0328(10) Uani 1 1 d . . . . .
H8 H 0.693218 0.536617 0.261062 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6074(6) 0.58943(19) 0.20362(18) 0.0300(10) Uani 1 1 d . . . . .
C10 C 0.5285(7) 0.64074(19) 0.18951(19) 0.0320(10) Uani 1 1 d . . . . .
H10 H 0.482955 0.664538 0.215828 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5159(7) 0.6572(2) 0.13826(19) 0.0335(11) Uani 1 1 d . . . . .
H11 H 0.464254 0.692390 0.129943 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5789(7) 0.6223(2) 0.09796(18) 0.0314(10) Uani 1 1 d . . . . .
C13 C 0.6521(8) 0.5701(2) 0.11212(19) 0.0370(11) Uani 1 1 d . . . . .
H13 H 0.692009 0.545069 0.085955 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6663(7) 0.5551(2) 0.1636(2) 0.0353(11) Uani 1 1 d . . . . .
H14 H 0.718161 0.519944 0.172028 0.042 Uiso 1 1 calc R . . . .
C15 C 0.6466(10) 0.6037(3) 0.0070(2) 0.0545(16) Uani 1 1 d . . . . .
H15A H 0.630942 0.621904 -0.026862 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.591303 0.566556 0.006651 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.770143 0.599351 0.014055 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.5045(8) 0.6937(2) 0.0318(2) 0.0434(13) Uani 1 1 d . . . . .
H16A H 0.406505 0.703988 0.054584 0.052 Uiso 1 1 calc R . . . .
H16B H 0.461541 0.692152 -0.004325 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6435(9) 0.7383(2) 0.0360(3) 0.0535(15) Uani 1 1 d . . . . .
H17A H 0.680470 0.742194 0.072584 0.064 Uiso 1 1 calc R . . . .
H17B H 0.744999 0.727041 0.015080 0.064 Uiso 1 1 calc R . . . .
N1 N 0.6047(6) 0.61010(16) 0.39381(15) 0.0328(9) Uani 1 1 d . . . . .
N2 N 0.5694(7) 0.63812(18) 0.04675(17) 0.0439(11) Uani 1 1 d . . . . .
O1 O 0.5762(8) 0.79129(17) 0.01735(16) 0.0638(13) Uani 1 1 d . . . . .
H1 H 0.606119 0.817307 0.037577 0.096 Uiso 1 1 calc GR . . . .


_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 Cu2 2.9347(17) . ?
Cu1 Cu3 2.9668(14) . ?
Cu1 Cu3 2.9615(15) 6_556 ?
Cu1 I1 2.7253(11) 6_556 ?
Cu1 I2 2.6792(11) . ?
Cu1 I3 2.6426(11) . ?
Cu1 I4 2.7100(13) 6_556 ?
Cu2 Cu3 2.9550(14) . ?
Cu2 Cu3 2.7677(14) 6_656 ?
Cu2 I1 2.7059(11) . ?
Cu2 I2 2.7233(12) . ?
Cu2 I3 2.6266(10) . ?
Cu2 I4 2.7213(12) 6_656 ?
Cu3 I1 2.7088(11) 6_556 ?
Cu3 I1 2.6761(11) . ?
Cu3 I2 2.5916(11) . ?
Cu3 I4 2.6212(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.486(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(8) . ?
C2 N1 1.356(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C6 C7 1.449(7) . ?
C6 N1 1.369(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.342(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.445(6) . ?
C9 C10 1.409(7) . ?
C9 C14 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(7) . ?
C12 C13 1.408(7) . ?
C12 N2 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N2 1.440(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(8) . ?
C16 N2 1.461(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 O1 1.443(7) . ?
O1 H1 0.8400 . ?

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
Cu2 Cu1 Cu3 145.12(4) . 6_556 ?
Cu2 Cu1 Cu3 60.09(3) . . ?
Cu3 Cu1 Cu3 85.04(4) 6_556 . ?
I1 Cu1 Cu2 100.22(3) 6_556 . ?
I1 Cu1 Cu3 56.64(3) 6_556 . ?
I1 Cu1 Cu3 55.96(3) 6_556 6_556 ?
I2 Cu1 Cu2 57.82(3) . . ?
I2 Cu1 Cu3 102.70(4) . 6_556 ?
I2 Cu1 Cu3 54.36(2) . . ?
I2 Cu1 I1 108.86(4) . 6_556 ?
I2 Cu1 I4 111.29(4) . 6_556 ?
I3 Cu1 Cu2 55.89(3) . . ?
I3 Cu1 Cu3 151.09(4) . 6_556 ?
I3 Cu1 Cu3 110.11(4) . . ?
I3 Cu1 I1 111.17(4) . 6_556 ?
I3 Cu1 I2 106.12(4) . . ?
I3 Cu1 I4 114.61(4) . 6_556 ?
I4 Cu1 Cu2 154.98(4) 6_556 . ?
I4 Cu1 Cu3 54.84(3) 6_556 6_556 ?
I4 Cu1 Cu3 135.28(4) 6_556 . ?
I4 Cu1 I1 104.75(3) 6_556 6_556 ?
Cu1 Cu2 Cu3 60.49(3) . . ?
Cu3 Cu2 Cu1 149.29(4) 6_656 . ?
Cu3 Cu2 Cu3 88.81(4) 6_656 . ?
I1 Cu2 Cu1 99.75(3) . . ?
I1 Cu2 Cu3 56.22(3) . . ?
I1 Cu2 Cu3 59.31(3) . 6_656 ?
I1 Cu2 I2 108.81(4) . . ?
I1 Cu2 I4 110.28(3) . 6_656 ?
I2 Cu2 Cu1 56.38(3) . . ?
I2 Cu2 Cu3 54.12(2) . . ?
I2 Cu2 Cu3 106.30(4) . 6_656 ?
I3 Cu2 Cu1 56.41(3) . . ?
I3 Cu2 Cu3 148.36(4) . 6_656 ?
I3 Cu2 Cu3 110.93(4) . . ?
I3 Cu2 I1 110.74(4) . . ?
I3 Cu2 I2 105.32(4) . . ?
I3 Cu2 I4 108.29(4) . 6_656 ?
I4 Cu2 Cu1 149.87(4) 6_656 . ?
I4 Cu2 Cu3 57.04(3) 6_656 6_656 ?
I4 Cu2 Cu3 140.74(3) 6_656 . ?
I4 Cu2 I2 113.30(4) 6_656 . ?
Cu1 Cu3 Cu1 150.40(4) 6_656 . ?
Cu2 Cu3 Cu1 94.81(4) 6_556 . ?
Cu2 Cu3 Cu1 91.10(4) . 6_656 ?
Cu2 Cu3 Cu1 59.42(4) . . ?
Cu2 Cu3 Cu1 114.42(5) 6_556 6_656 ?
Cu2 Cu3 Cu2 154.06(4) 6_556 . ?
I1 Cu3 Cu1 57.55(3) . 6_656 ?
I1 Cu3 Cu1 57.18(3) 6_556 . ?
I1 Cu3 Cu1 99.65(3) . . ?
I1 Cu3 Cu1 134.14(4) 6_556 6_656 ?
I1 Cu3 Cu2 59.21(3) 6_556 6_556 ?
I1 Cu3 Cu2 100.10(3) 6_556 . ?
I1 Cu3 Cu2 57.18(3) . . ?
I1 Cu3 Cu2 132.42(4) . 6_556 ?
I1 Cu3 I1 92.08(4) . 6_556 ?
I2 Cu3 Cu1 111.64(3) . 6_656 ?
I2 Cu3 Cu1 57.16(3) . . ?
I2 Cu3 Cu2 58.37(3) . . ?
I2 Cu3 Cu2 112.07(4) . 6_556 ?
I2 Cu3 I1 112.06(4) . 6_556 ?
I2 Cu3 I1 113.87(4) . . ?
I2 Cu3 I4 114.69(4) . . ?
I4 Cu3 Cu1 150.71(4) . . ?
I4 Cu3 Cu1 57.70(3) . 6_656 ?
I4 Cu3 Cu2 60.59(3) . 6_556 ?
I4 Cu3 Cu2 144.70(4) . . ?
I4 Cu3 I1 108.71(3) . . ?
I4 Cu3 I1 113.33(3) . 6_556 ?
Cu2 I1 Cu1 102.10(4) . 6_656 ?
Cu2 I1 Cu3 61.48(3) . 6_656 ?
Cu3 I1 Cu1 66.18(3) 6_656 6_656 ?
Cu3 I1 Cu1 66.49(3) . 6_656 ?
Cu3 I1 Cu2 66.60(3) . . ?
Cu3 I1 Cu3 96.15(4) . 6_656 ?
Cu1 I2 Cu2 65.80(4) . . ?
Cu3 I2 Cu1 68.49(3) . . ?
Cu3 I2 Cu2 67.50(3) . . ?
Cu2 I3 Cu1 67.69(4) . . ?
Cu1 I4 Cu2 124.99(4) 6_656 6_556 ?
Cu3 I4 Cu1 67.46(3) . 6_656 ?
Cu3 I4 Cu2 62.37(3) . 6_556 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C3 C2 H2 119.1 . . ?
C3 C2 N1 121.7(5) . . ?
N1 C2 H2 119.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 123.5(5) . . ?
N1 C6 C5 116.9(5) . . ?
N1 C6 C7 119.6(4) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(5) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 116.2 . . ?
C7 C8 C9 127.6(5) . . ?
C9 C8 H8 116.2 . . ?
C10 C9 C8 124.1(4) . . ?
C14 C9 C8 118.7(4) . . ?
C14 C9 C10 117.1(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 117.5(4) . . ?
N2 C12 C11 121.7(4) . . ?
N2 C12 C13 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
N2 C16 C17 111.4(5) . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O1 C17 C16 109.1(5) . . ?
O1 C17 H17A 109.9 . . ?
O1 C17 H17B 109.9 . . ?
C2 N1 C1 118.1(4) . . ?
C2 N1 C6 121.5(4) . . ?
C6 N1 C1 120.4(4) . . ?
C12 N2 C15 120.4(5) . . ?
C12 N2 C16 121.2(4) . . ?
C15 N2 C16 117.8(4) . . ?
C17 O1 H1 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A I2 0.98 3.26 3.837(6) 119.6 3_655 yes
C1 H1C O1 0.98 2.53 3.480(7) 163.1 7_576 yes
C2 H2 O1 0.95 2.52 3.423(7) 157.7 7_576 yes
C5 H5 I1 0.95 3.28 4.058(6) 140.2 6_556 yes
C15 H15A I4 0.98 3.27 4.149(6) 150.7 2_664 yes
O1 H1 I3 0.84 2.89 3.713(5) 168.3 8_765 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 0.1(12) . . . . ?
C3 C2 N1 C1 178.5(6) . . . . ?
C3 C2 N1 C6 -0.7(9) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C7 179.5(7) . . . . ?
C4 C5 C6 N1 -1.2(10) . . . . ?
C5 C6 C7 C8 -15.0(9) . . . . ?
C5 C6 N1 C1 -177.9(5) . . . . ?
C5 C6 N1 C2 1.3(8) . . . . ?
C6 C7 C8 C9 -178.8(5) . . . . ?
C7 C6 N1 C1 1.4(8) . . . . ?
C7 C6 N1 C2 -179.4(5) . . . . ?
C7 C8 C9 C10 2.5(9) . . . . ?
C7 C8 C9 C14 -179.1(5) . . . . ?
C8 C9 C10 C11 176.1(5) . . . . ?
C8 C9 C14 C13 -177.4(5) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C10 C11 C12 N2 -179.2(5) . . . . ?
C11 C12 C13 C14 -2.2(8) . . . . ?
C11 C12 N2 C15 175.1(6) . . . . ?
C11 C12 N2 C16 4.3(8) . . . . ?
C12 C13 C14 C9 1.2(9) . . . . ?
C13 C12 N2 C15 -5.0(8) . . . . ?
C13 C12 N2 C16 -175.8(5) . . . . ?
C14 C9 C10 C11 -2.3(7) . . . . ?
C17 C16 N2 C12 82.5(7) . . . . ?
C17 C16 N2 C15 -88.6(7) . . . . ?
N1 C2 C3 C4 0.0(11) . . . . ?
N1 C6 C7 C8 165.7(5) . . . . ?
N2 C12 C13 C14 178.0(5) . . . . ?
N2 C16 C17 O1 175.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
