# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_eb-5c
_database_code_depnum_ccdc_archive 'CCDC 2309572'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, 2.33[C4H8O]'
_chemical_formula_sum            'C61.32 H46.64 Cu4 I4 N6 O2.33'
_chemical_formula_weight         1666.56
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.8232(5)
_cell_length_b                   21.8232(5)
_cell_length_c                   41.096(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19572.2(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10279
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      66.1240
_cell_measurement_theta_min      2.9090
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    11.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6426
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28082
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.658
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  31.00   0.50    5.00    --    0.00 -82.00-180.00  126
  2  ω    -27.00  12.00   0.50    5.00    --    0.00 -82.00 -30.00   78
  3  ω      9.00 118.00   0.50    6.00    --   95.80 -61.00 150.00  218
  4  ω     95.00 143.00   0.50    6.00    --   95.80  82.00   0.00   96
  5  ω    156.00 182.00   0.50    6.00    --   95.80  82.00   0.00   52
  6  ω     88.00 153.00   0.50    6.00    --   95.80  82.00-120.00  130
  7  ω     29.00  71.00   0.50    6.00    --   95.80 -45.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0091490000
_diffrn_orient_matrix_UB_12      -0.0268639000
_diffrn_orient_matrix_UB_13      -0.0343826000
_diffrn_orient_matrix_UB_21      -0.0664351000
_diffrn_orient_matrix_UB_22      0.0170090000
_diffrn_orient_matrix_UB_23      -0.0086742000
_diffrn_orient_matrix_UB_31      0.0217307000
_diffrn_orient_matrix_UB_32      0.0629883000
_diffrn_orient_matrix_UB_33      -0.0124008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.709
_reflns_Friedel_fraction_max     0.647
_reflns_number_gt                9098
_reflns_number_total             16162
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.128(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         16162
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      0.959
_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)+(0.1082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1909
_refine_special_details          
;
A solvent mask was calculated and 744 electrons were found in a volume of 11304Å³ in 1 void per unit cell. This is consistent with the presence of 
2.33[C4H8O] per formula unit which account for 746 electrons per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.872(8)
 0.128(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C3-C2 = C4-C3 = C5-C4 = C2-C1
 1.38 with sigma of 0.01
4. Rigid body (RIGU) restrains
 Cu3, I1, Cu1, N1, C1, C5, H1, C2, C4, H5, H2, C3, H4, C6, C7, C8, C9, C13, H9,
  C10, C12, H13, H10, C11, C14, N3, C15, C19, N4, C16, C18, H19, C37, C41, H16,
 C17, C20, C36, C38, C40, C42, H17, C21, C35, H36, C39, C45, H42, C43, C22, C34,
  H35, H39, C44, H45, H43, C23, C26, C33, C46, H23, C24, C25, H26, C32, C47, N6,
  H24, H25, C29, C48, Cu2, C28, C30, C49, C52, I2, C27, H28, H30, C31, H49, C50,
  C51, H52, H27, N2, H31, N5, H50, H51, Cu4, I3, I4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52)
;
_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
I1 I -0.12936(5) 0.60132(4) 0.21402(2) 0.1042(3) Uani 1 1 d . . . . .
I2 I 0.66433(5) 0.58111(5) 0.21679(2) 0.1088(3) Uani 1 1 d . . . . .
I3 I 0.26156(4) 0.18628(4) 0.79493(2) 0.1010(3) Uani 1 1 d . . . . .
I4 I 0.28308(5) 0.97891(4) 0.79032(2) 0.1068(3) Uani 1 1 d . . . . .
Cu1 Cu -0.16846(9) 0.59075(10) 0.27335(5) 0.1033(6) Uani 1 1 d . . . . .
Cu2 Cu 0.71140(9) 0.57590(10) 0.27518(5) 0.1028(6) Uani 1 1 d . . . . .
Cu3 Cu 0.26155(10) 0.14908(9) 0.73180(5) 0.1052(6) Uani 1 1 d . . . . .
Cu4 Cu 0.27517(10) 1.02817(9) 0.72933(6) 0.1071(7) Uani 1 1 d . . . . .
N1 N -0.0987(6) 0.5873(5) 0.3024(3) 0.103(3) Uani 1 1 d . . . . .
N2 N 0.2513(6) 0.2239(6) 0.7014(3) 0.113(4) Uani 1 1 d . . . . .
N3 N 0.2694(5) 0.5849(5) 0.4871(3) 0.098(3) Uani 1 1 d . . . . .
N4 N 0.2676(5) 0.5863(5) 0.5196(3) 0.104(3) Uani 1 1 d . . . . .
N5 N 0.2723(6) 0.9548(5) 0.6954(3) 0.104(3) Uani 1 1 d . . . . .
N6 N 0.6432(5) 0.5718(5) 0.3058(4) 0.106(3) Uani 1 1 d . . . . .
C1 C -0.1089(7) 0.5876(8) 0.3360(4) 0.122(5) Uani 1 1 d D . . . .
H1 H -0.149951 0.587056 0.343690 0.146 Uiso 1 1 calc R U . . .
C2 C -0.0615(5) 0.5886(9) 0.3585(4) 0.128(6) Uani 1 1 d D . . . .
H2 H -0.070809 0.591277 0.381083 0.154 Uiso 1 1 calc R U . . .
C3 C 0.0004(5) 0.5857(6) 0.3485(3) 0.092(3) Uani 1 1 d D . . . .
C4 C 0.0090(6) 0.5821(6) 0.3152(3) 0.091(3) Uani 1 1 d D . . . .
H4 H 0.049415 0.577602 0.306941 0.109 Uiso 1 1 calc R U . . .
C5 C -0.0396(6) 0.5850(6) 0.2935(4) 0.100(3) Uani 1 1 d D . . . .
H5 H -0.030516 0.585330 0.270890 0.120 Uiso 1 1 calc R U . . .
C6 C 0.0465(6) 0.5837(5) 0.3725(4) 0.086(3) Uani 1 1 d . . . . .
C7 C 0.0857(7) 0.5866(7) 0.3922(4) 0.105(4) Uani 1 1 d . . . . .
C8 C 0.1322(6) 0.5838(5) 0.4170(4) 0.091(3) Uani 1 1 d . . . . .
C9 C 0.1130(8) 0.5896(7) 0.4503(4) 0.116(4) Uani 1 1 d . . . . .
H9 H 0.070781 0.592627 0.455654 0.139 Uiso 1 1 calc R U . . .
C10 C 0.1571(7) 0.5906(8) 0.4745(5) 0.120(5) Uani 1 1 d . . . . .
H10 H 0.146609 0.595332 0.496844 0.144 Uiso 1 1 calc R U . . .
C11 C 0.2152(7) 0.5847(7) 0.4648(4) 0.100(4) Uani 1 1 d . . . . .
C12 C 0.2368(6) 0.5804(5) 0.4327(3) 0.081(3) Uani 1 1 d . . . . .
C13 C 0.1943(6) 0.5808(6) 0.4071(4) 0.095(3) Uani 1 1 d . . . . .
H13 H 0.206236 0.579217 0.384844 0.114 Uiso 1 1 calc R U . . .
C14 C 0.3063(6) 0.5755(6) 0.4340(3) 0.093(3) Uani 1 1 d . . . . .
C15 C 0.3255(7) 0.5773(7) 0.4669(4) 0.099(3) Uani 1 1 d . . . . .
C16 C 0.3834(7) 0.5759(6) 0.4758(4) 0.102(4) Uani 1 1 d . . . . .
H16 H 0.395391 0.577437 0.497986 0.122 Uiso 1 1 calc R U . . .
C17 C 0.4262(7) 0.5722(6) 0.4505(4) 0.104(4) Uani 1 1 d . . . . .
H17 H 0.468525 0.569117 0.455680 0.125 Uiso 1 1 calc R U . . .
C18 C 0.4088(7) 0.5727(6) 0.4182(4) 0.099(3) Uani 1 1 d . . . . .
C19 C 0.3504(6) 0.5753(6) 0.4103(4) 0.098(4) Uani 1 1 d . . . . .
H19 H 0.338789 0.577100 0.387994 0.117 Uiso 1 1 calc R U . . .
C20 C 0.4571(7) 0.5753(7) 0.3947(4) 0.102(4) Uani 1 1 d . . . . .
C21 C 0.4971(8) 0.5742(7) 0.3770(5) 0.123(5) Uani 1 1 d . . . . .
C22 C 0.5458(6) 0.5756(6) 0.3536(4) 0.102(3) Uani 1 1 d . . . . .
C23 C 0.6059(6) 0.5715(6) 0.3604(4) 0.108(4) Uani 1 1 d . . . . .
H23 H 0.617066 0.571095 0.382738 0.130 Uiso 1 1 calc R U . . .
C24 C 0.6518(7) 0.5678(8) 0.3385(5) 0.123(5) Uani 1 1 d . . . . .
H24 H 0.692352 0.562149 0.346332 0.147 Uiso 1 1 calc R U . . .
C25 C 0.5860(6) 0.5712(8) 0.2968(5) 0.127(5) Uani 1 1 d . . . . .
H25 H 0.576517 0.569672 0.274295 0.152 Uiso 1 1 calc R U . . .
C26 C 0.5390(7) 0.5725(7) 0.3191(4) 0.112(4) Uani 1 1 d . . . . .
H26 H 0.498362 0.571300 0.310833 0.134 Uiso 1 1 calc R U . . .
C27 C 0.2407(7) 0.2779(7) 0.7086(5) 0.113(4) Uani 1 1 d . . . . .
H27 H 0.235285 0.284059 0.731309 0.135 Uiso 1 1 calc R U . . .
C28 C 0.2350(8) 0.3303(7) 0.6910(5) 0.122(5) Uani 1 1 d . . . . .
H28 H 0.224854 0.369071 0.699944 0.146 Uiso 1 1 calc R U . . .
C29 C 0.2463(7) 0.3197(7) 0.6574(4) 0.111(4) Uani 1 1 d . . . . .
C30 C 0.2647(9) 0.2627(7) 0.6473(4) 0.127(6) Uani 1 1 d . . . . .
H30 H 0.279368 0.255313 0.625873 0.152 Uiso 1 1 calc R U . . .
C31 C 0.2605(7) 0.2155(8) 0.6710(4) 0.110(4) Uani 1 1 d . . . . .
H31 H 0.264932 0.174444 0.663659 0.132 Uiso 1 1 calc R U . . .
C32 C 0.2462(8) 0.3704(8) 0.6346(5) 0.129(6) Uani 1 1 d . . . . .
C33 C 0.2470(8) 0.4078(8) 0.6132(5) 0.132(6) Uani 1 1 d . . . . .
C34 C 0.2511(5) 0.4536(6) 0.5885(4) 0.092(3) Uani 1 1 d . . . . .
C35 C 0.2562(7) 0.4362(7) 0.5557(4) 0.111(4) Uani 1 1 d . . . . .
H35 H 0.256484 0.393602 0.550950 0.133 Uiso 1 1 calc R U . . .
C36 C 0.2605(6) 0.4743(6) 0.5311(4) 0.103(4) Uani 1 1 d . . . . .
H36 H 0.262088 0.459807 0.509360 0.124 Uiso 1 1 calc R U . . .
C37 C 0.2626(5) 0.5368(6) 0.5381(3) 0.083(3) Uani 1 1 d . . . . .
C38 C 0.2622(5) 0.5572(6) 0.5722(3) 0.080(3) Uani 1 1 d . . . . .
C39 C 0.2566(6) 0.5139(6) 0.5967(4) 0.091(3) Uani 1 1 d . . . . .
H39 H 0.256484 0.526030 0.618882 0.110 Uiso 1 1 calc R U . . .
C40 C 0.2700(5) 0.6220(6) 0.5695(3) 0.080(3) Uani 1 1 d . . . . .
C41 C 0.2728(5) 0.6381(6) 0.5378(3) 0.085(3) Uani 1 1 d . . . . .
C42 C 0.2751(6) 0.6976(6) 0.5261(4) 0.099(4) Uani 1 1 d . . . . .
H42 H 0.275446 0.705760 0.503356 0.119 Uiso 1 1 calc R U . . .
C43 C 0.2767(6) 0.7438(7) 0.5481(4) 0.105(4) Uani 1 1 d . . . . .
H43 H 0.276182 0.785024 0.540710 0.126 Uiso 1 1 calc R U . . .
C44 C 0.2793(8) 0.7310(6) 0.5832(4) 0.110(4) Uani 1 1 d . . . . .
C45 C 0.2735(6) 0.6698(6) 0.5931(3) 0.091(3) Uani 1 1 d . . . . .
H45 H 0.271938 0.660149 0.615593 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2780(8) 0.7796(8) 0.6071(4) 0.125(5) Uani 1 1 d . . . . .
C47 C 0.2759(8) 0.8186(7) 0.6273(4) 0.126(6) Uani 1 1 d . . . . .
C48 C 0.2718(7) 0.8677(6) 0.6505(4) 0.101(4) Uani 1 1 d . . . . .
C49 C 0.2671(7) 0.8532(7) 0.6827(4) 0.114(4) Uani 1 1 d . . . . .
H49 H 0.260843 0.812001 0.689394 0.137 Uiso 1 1 calc R U . . .
C50 C 0.2714(6) 0.8986(6) 0.7046(4) 0.098(4) Uani 1 1 d . . . . .
H50 H 0.273804 0.889022 0.727134 0.117 Uiso 1 1 calc R U . . .
C51 C 0.2715(6) 0.9694(6) 0.6650(4) 0.097(4) Uani 1 1 d . . . . .
H51 H 0.272303 1.011524 0.659108 0.116 Uiso 1 1 calc R U . . .
C52 C 0.2696(6) 0.9267(6) 0.6413(4) 0.102(4) Uani 1 1 d . . . . .
H52 H 0.266796 0.937944 0.619026 0.122 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
I1 Cu1 2.593(2) . ?
I1 Cu3 2.700(2) 5_454 ?
I1 Cu4 2.699(2) 5_444 ?
I2 Cu2 2.613(2) . ?
I2 Cu3 2.661(2) 5_554 ?
I2 Cu4 2.730(2) 5_544 ?
I3 Cu1 2.732(2) 5_545 ?
I3 Cu2 2.768(2) 5_445 ?
I3 Cu3 2.718(2) . ?
I4 Cu1 2.750(2) 5 ?
I4 Cu2 2.705(2) 5_455 ?
I4 Cu4 2.733(3) . ?
Cu1 Cu2 2.643(3) 1_455 ?
Cu1 Cu3 2.621(3) 5_454 ?
Cu1 Cu4 2.579(3) 5_444 ?
Cu1 N1 1.936(13) . ?
Cu2 Cu3 2.632(3) 5_554 ?
Cu2 Cu4 2.564(3) 5_544 ?
Cu2 N6 1.951(13) . ?
Cu3 Cu4 2.657(3) 1_545 ?
Cu3 N2 2.069(13) . ?
Cu4 N5 2.125(12) . ?
N1 C1 1.40(2) . ?
N1 C5 1.341(17) . ?
N2 C27 1.237(17) . ?
N2 C31 1.279(19) . ?
N3 N4 1.337(14) . ?
N3 C11 1.497(18) . ?
N3 C15 1.488(17) . ?
N4 C37 1.327(16) . ?
N4 C41 1.361(17) . ?
N5 C50 1.284(16) . ?
N5 C51 1.290(18) . ?
N6 C24 1.36(2) . ?
N6 C25 1.301(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(11) . ?
C3 C4 1.383(11) . ?
C3 C6 1.410(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.179(18) . ?
C7 C8 1.44(2) . ?
C8 C9 1.44(2) . ?
C8 C13 1.418(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.337(19) . ?
C11 C12 1.403(19) . ?
C12 C13 1.401(18) . ?
C12 C14 1.521(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.41(2) . ?
C14 C19 1.372(18) . ?
C15 C16 1.315(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 C19 1.317(19) . ?
C18 C20 1.43(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.136(19) . ?
C21 C22 1.44(2) . ?
C22 C23 1.343(18) . ?
C22 C26 1.42(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.35(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.36(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.42(2) . ?
C29 C30 1.37(2) . ?
C29 C32 1.45(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.42(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.20(2) . ?
C33 C34 1.43(2) . ?
C34 C35 1.40(2) . ?
C34 C39 1.363(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.31(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(18) . ?
C37 C38 1.469(19) . ?
C38 C39 1.386(17) . ?
C38 C40 1.430(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.351(18) . ?
C40 C45 1.426(17) . ?
C41 C42 1.386(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.354(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.47(2) . ?
C44 C45 1.401(19) . ?
C44 C46 1.45(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.191(19) . ?
C47 C48 1.435(19) . ?
C48 C49 1.36(2) . ?
C48 C52 1.343(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.343(18) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.348(19) . ?
C52 H52 0.9500 . ?

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
Cu1 I1 Cu3 59.32(7) . 5_454 ?
Cu1 I1 Cu4 58.28(7) . 5_444 ?
Cu4 I1 Cu3 58.97(7) 5_444 5_454 ?
Cu2 I2 Cu3 59.86(7) . 5_554 ?
Cu2 I2 Cu4 57.30(7) . 5_544 ?
Cu3 I2 Cu4 59.05(7) 5_554 5_544 ?
Cu1 I3 Cu2 57.44(6) 5_545 5_445 ?
Cu3 I3 Cu1 57.48(6) . 5_545 ?
Cu3 I3 Cu2 57.32(6) . 5_445 ?
Cu2 I4 Cu1 57.96(7) 5_455 5 ?
Cu2 I4 Cu4 56.26(6) 5_455 . ?
Cu4 I4 Cu1 56.11(6) . 5 ?
I1 Cu1 I3 114.91(9) . 5_454 ?
I1 Cu1 I4 116.35(9) . 5_444 ?
I1 Cu1 Cu2 111.35(9) . 1_455 ?
I1 Cu1 Cu3 62.36(7) . 5_454 ?
I3 Cu1 I4 112.33(8) 5_454 5_444 ?
Cu2 Cu1 I3 61.96(7) 1_455 5_454 ?
Cu2 Cu1 I4 60.16(7) 1_455 5_444 ?
Cu3 Cu1 I3 61.00(7) 5_454 5_454 ?
Cu3 Cu1 I4 111.85(9) 5_454 5_444 ?
Cu3 Cu1 Cu2 59.99(9) 5_454 1_455 ?
Cu4 Cu1 I1 62.91(7) 5_444 . ?
Cu4 Cu1 I3 111.42(9) 5_444 5_454 ?
Cu4 Cu1 I4 61.60(7) 5_444 5_444 ?
Cu4 Cu1 Cu2 58.79(8) 5_444 1_455 ?
Cu4 Cu1 Cu3 61.46(8) 5_444 5_454 ?
N1 Cu1 I1 109.0(4) . . ?
N1 Cu1 I3 105.6(4) . 5_454 ?
N1 Cu1 I4 96.4(3) . 5_444 ?
N1 Cu1 Cu2 139.2(4) . 1_455 ?
N1 Cu1 Cu3 151.5(3) . 5_454 ?
N1 Cu1 Cu4 141.9(4) . 5_444 ?
I2 Cu2 I3 112.77(8) . 5_554 ?
I2 Cu2 I4 118.21(9) . 5_544 ?
I2 Cu2 Cu1 111.01(9) . 1_655 ?
I2 Cu2 Cu3 60.98(7) . 5_554 ?
I4 Cu2 I3 112.64(8) 5_544 5_554 ?
Cu1 Cu2 I3 60.61(7) 1_655 5_554 ?
Cu1 Cu2 I4 61.88(7) 1_655 5_544 ?
Cu3 Cu2 I3 60.40(7) 5_554 5_554 ?
Cu3 Cu2 I4 112.97(9) 5_554 5_544 ?
Cu3 Cu2 Cu1 59.58(8) 5_554 1_655 ?
Cu4 Cu2 I2 63.64(7) 5_544 . ?
Cu4 Cu2 I3 110.76(9) 5_544 5_554 ?
Cu4 Cu2 I4 62.43(7) 5_544 5_544 ?
Cu4 Cu2 Cu1 59.36(8) 5_544 1_655 ?
Cu4 Cu2 Cu3 61.51(8) 5_544 5_554 ?
N6 Cu2 I2 107.1(4) . . ?
N6 Cu2 I3 98.7(3) . 5_554 ?
N6 Cu2 I4 104.9(4) . 5_544 ?
N6 Cu2 Cu1 141.3(4) . 1_655 ?
N6 Cu2 Cu3 141.4(4) . 5_554 ?
N6 Cu2 Cu4 150.4(3) . 5_544 ?
I1 Cu3 I3 111.93(9) 5_545 . ?
I2 Cu3 I1 115.15(8) 5_445 5_545 ?
I2 Cu3 I3 112.82(9) 5_445 . ?
Cu1 Cu3 I1 58.32(7) 5_545 5_545 ?
Cu1 Cu3 I2 110.18(9) 5_545 5_445 ?
Cu1 Cu3 I3 61.53(7) 5_545 . ?
Cu1 Cu3 Cu2 60.42(8) 5_545 5_445 ?
Cu1 Cu3 Cu4 58.49(8) 5_545 1_545 ?
Cu2 Cu3 I1 108.40(9) 5_445 5_545 ?
Cu2 Cu3 I2 59.15(7) 5_445 5_445 ?
Cu2 Cu3 I3 62.28(7) 5_445 . ?
Cu2 Cu3 Cu4 57.98(8) 5_445 1_545 ?
Cu4 Cu3 I1 60.50(7) 1_545 5_545 ?
Cu4 Cu3 I2 61.76(7) 1_545 5_445 ?
Cu4 Cu3 I3 109.45(9) 1_545 . ?
N2 Cu3 I1 103.7(4) . 5_545 ?
N2 Cu3 I2 102.4(4) . 5_445 ?
N2 Cu3 I3 109.9(4) . . ?
N2 Cu3 Cu1 147.1(4) . 5_545 ?
N2 Cu3 Cu2 147.5(4) . 5_445 ?
N2 Cu3 Cu4 140.6(4) . 1_545 ?
I1 Cu4 I2 112.94(8) 5 5_455 ?
I1 Cu4 I4 113.44(9) 5 . ?
I2 Cu4 I4 113.31(9) 5_455 . ?
Cu1 Cu4 I1 58.81(7) 5 5 ?
Cu1 Cu4 I2 109.33(9) 5 5_455 ?
Cu1 Cu4 I4 62.28(7) 5 . ?
Cu1 Cu4 Cu3 60.05(9) 5 1_565 ?
Cu2 Cu4 I1 110.49(9) 5_455 5 ?
Cu2 Cu4 I2 59.05(7) 5_455 5_455 ?
Cu2 Cu4 I4 61.32(7) 5_455 . ?
Cu2 Cu4 Cu1 61.85(9) 5_455 5 ?
Cu2 Cu4 Cu3 60.51(8) 5_455 1_565 ?
Cu3 Cu4 I1 60.53(7) 1_565 5 ?
Cu3 Cu4 I2 59.19(7) 1_565 5_455 ?
Cu3 Cu4 I4 111.26(9) 1_565 . ?
N5 Cu4 I1 108.4(4) . 5 ?
N5 Cu4 I2 99.7(4) . 5_455 ?
N5 Cu4 I4 107.9(4) . . ?
N5 Cu4 Cu1 150.9(4) . 5 ?
N5 Cu4 Cu2 140.6(4) . 5_455 ?
N5 Cu4 Cu3 140.4(4) . 1_565 ?
C1 N1 Cu1 118.9(10) . . ?
C5 N1 Cu1 126.1(11) . . ?
C5 N1 C1 115.0(13) . . ?
C27 N2 Cu3 128.8(13) . . ?
C27 N2 C31 113.7(15) . . ?
C31 N2 Cu3 117.4(12) . . ?
N4 N3 C11 126.1(11) . . ?
N4 N3 C15 125.7(12) . . ?
C15 N3 C11 107.9(12) . . ?
N3 N4 C41 124.4(12) . . ?
C37 N4 N3 124.0(12) . . ?
C37 N4 C41 111.6(13) . . ?
C50 N5 Cu4 121.8(11) . . ?
C50 N5 C51 121.5(14) . . ?
C51 N5 Cu4 116.7(10) . . ?
C24 N6 Cu2 122.3(11) . . ?
C25 N6 Cu2 123.3(13) . . ?
C25 N6 C24 114.3(15) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 N1 122.7(15) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(14) . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 115.0(13) . . ?
C4 C3 C6 126.4(11) . . ?
C6 C3 C2 118.6(12) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(13) . . ?
C5 C4 H4 119.0 . . ?
N1 C5 C4 124.2(15) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 C3 175.0(14) . . ?
C6 C7 C8 174.1(16) . . ?
C9 C8 C7 117.8(13) . . ?
C13 C8 C7 118.0(14) . . ?
C13 C8 C9 123.9(14) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(15) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 121.9 . . ?
C11 C10 C9 116.2(17) . . ?
C11 C10 H10 121.9 . . ?
C10 C11 N3 124.4(15) . . ?
C10 C11 C12 127.4(15) . . ?
C12 C11 N3 108.1(12) . . ?
C11 C12 C14 107.7(11) . . ?
C13 C12 C11 118.9(12) . . ?
C13 C12 C14 133.4(12) . . ?
C8 C13 H13 122.7 . . ?
C12 C13 C8 114.5(14) . . ?
C12 C13 H13 122.7 . . ?
C15 C14 C12 109.2(11) . . ?
C19 C14 C12 132.4(13) . . ?
C19 C14 C15 118.1(13) . . ?
C14 C15 N3 106.9(12) . . ?
C16 C15 N3 129.6(14) . . ?
C16 C15 C14 123.4(14) . . ?
C15 C16 H16 122.1 . . ?
C15 C16 C17 115.8(16) . . ?
C17 C16 H16 122.1 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(15) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C20 116.5(15) . . ?
C19 C18 C17 120.4(15) . . ?
C19 C18 C20 122.9(16) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(15) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C18 175.6(19) . . ?
C20 C21 C22 177(2) . . ?
C23 C22 C21 125.5(17) . . ?
C23 C22 C26 107.9(15) . . ?
C26 C22 C21 126.0(15) . . ?
C22 C23 H23 117.0 . . ?
C22 C23 C24 126.1(18) . . ?
C24 C23 H23 117.0 . . ?
N6 C24 H24 118.2 . . ?
C23 C24 N6 123.6(16) . . ?
C23 C24 H24 118.2 . . ?
N6 C25 H25 119.1 . . ?
N6 C25 C26 121.8(19) . . ?
C26 C25 H25 119.1 . . ?
C22 C26 H26 117.1 . . ?
C25 C26 C22 125.7(15) . . ?
C25 C26 H26 117.1 . . ?
N2 C27 H27 113.2 . . ?
N2 C27 C28 133.6(19) . . ?
C28 C27 H27 113.2 . . ?
C27 C28 H28 124.2 . . ?
C27 C28 C29 111.5(15) . . ?
C29 C28 H28 124.2 . . ?
C28 C29 C32 120.2(15) . . ?
C30 C29 C28 119.4(15) . . ?
C30 C29 C32 119.8(17) . . ?
C29 C30 H30 122.2 . . ?
C29 C30 C31 115.6(17) . . ?
C31 C30 H30 122.2 . . ?
N2 C31 C30 125.1(17) . . ?
N2 C31 H31 117.4 . . ?
C30 C31 H31 117.4 . . ?
C33 C32 C29 173(2) . . ?
C32 C33 C34 177(2) . . ?
C35 C34 C33 119.9(15) . . ?
C39 C34 C33 120.4(16) . . ?
C39 C34 C35 119.4(14) . . ?
C34 C35 H35 117.5 . . ?
C36 C35 C34 125.0(15) . . ?
C36 C35 H35 117.5 . . ?
C35 C36 H36 121.2 . . ?
C35 C36 C37 117.6(16) . . ?
C37 C36 H36 121.2 . . ?
N4 C37 C36 132.9(14) . . ?
N4 C37 C38 107.5(12) . . ?
C36 C37 C38 119.5(13) . . ?
C39 C38 C37 119.0(12) . . ?
C39 C38 C40 137.9(13) . . ?
C40 C38 C37 103.0(11) . . ?
C34 C39 C38 119.1(14) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C38 109.7(12) . . ?
C41 C40 C45 117.6(12) . . ?
C45 C40 C38 132.7(12) . . ?
N4 C41 C42 126.2(14) . . ?
C40 C41 N4 108.1(13) . . ?
C40 C41 C42 125.5(13) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 C41 117.8(15) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.1(14) . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 117.4(13) . . ?
C45 C44 C46 120.0(15) . . ?
C46 C44 C43 121.9(14) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(13) . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C44 178(2) . . ?
C46 C47 C48 177(2) . . ?
C49 C48 C47 118.3(15) . . ?
C52 C48 C47 122.2(16) . . ?
C52 C48 C49 119.5(14) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 C48 118.3(15) . . ?
C50 C49 H49 120.8 . . ?
N5 C50 C49 120.5(15) . . ?
N5 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
N5 C51 H51 119.1 . . ?
N5 C51 C52 121.9(14) . . ?
C52 C51 H51 119.1 . . ?
C48 C52 C51 117.4(15) . . ?
C48 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?

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 N1 C1 C2 -176.4(14) . . . . ?
Cu1 N1 C5 C4 -179.6(10) . . . . ?
Cu2 N6 C24 C23 172.7(12) . . . . ?
Cu2 N6 C25 C26 -175.5(12) . . . . ?
Cu3 N2 C27 C28 177.6(15) . . . . ?
Cu3 N2 C31 C30 -170.0(13) . . . . ?
Cu4 N5 C50 C49 177.3(11) . . . . ?
Cu4 N5 C51 C52 -179.9(11) . . . . ?
N1 C1 C2 C3 -4(3) . . . . ?
N2 C27 C28 C29 -3(3) . . . . ?
N3 N4 C37 C36 3(2) . . . . ?
N3 N4 C37 C38 -180.0(12) . . . . ?
N3 N4 C41 C40 -179.0(12) . . . . ?
N3 N4 C41 C42 6(2) . . . . ?
N3 C11 C12 C13 -178.5(11) . . . . ?
N3 C11 C12 C14 1.9(15) . . . . ?
N3 C15 C16 C17 -175.9(14) . . . . ?
N4 N3 C11 C10 5(2) . . . . ?
N4 N3 C11 C12 -177.5(12) . . . . ?
N4 N3 C15 C14 177.3(12) . . . . ?
N4 N3 C15 C16 -7(2) . . . . ?
N4 C37 C38 C39 179.3(11) . . . . ?
N4 C37 C38 C40 -2.2(13) . . . . ?
N4 C41 C42 C43 176.2(13) . . . . ?
N5 C51 C52 C48 -3(2) . . . . ?
N6 C25 C26 C22 1(3) . . . . ?
C1 N1 C5 C4 1.0(19) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C6 -176.8(16) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 N1 -5(2) . . . . ?
C5 N1 C1 C2 3(2) . . . . ?
C6 C3 C4 C5 -179.5(12) . . . . ?
C7 C8 C9 C10 -176.2(14) . . . . ?
C7 C8 C13 C12 177.8(11) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C8 C13 C12 3.5(19) . . . . ?
C9 C10 C11 N3 179.8(14) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C10 C11 C12 C14 178.9(15) . . . . ?
C11 N3 N4 C37 86.1(17) . . . . ?
C11 N3 N4 C41 -96.2(17) . . . . ?
C11 N3 C15 C14 2.6(14) . . . . ?
C11 N3 C15 C16 178.6(16) . . . . ?
C11 C12 C13 C8 -1.9(17) . . . . ?
C11 C12 C14 C15 -0.3(16) . . . . ?
C11 C12 C14 C19 -173.8(15) . . . . ?
C12 C14 C15 N3 -1.4(15) . . . . ?
C12 C14 C15 C16 -177.8(13) . . . . ?
C12 C14 C19 C18 177.5(13) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
C13 C12 C14 C15 -179.8(13) . . . . ?
C13 C12 C14 C19 7(3) . . . . ?
C14 C12 C13 C8 177.5(12) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 N3 N4 C37 -87.6(17) . . . . ?
C15 N3 N4 C41 90.0(17) . . . . ?
C15 N3 C11 C10 -179.9(16) . . . . ?
C15 N3 C11 C12 -2.8(14) . . . . ?
C15 C14 C19 C18 4(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C16 C17 C18 C20 173.5(13) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C19 C14 C15 N3 173.1(12) . . . . ?
C19 C14 C15 C16 -3(2) . . . . ?
C20 C18 C19 C14 -177.0(13) . . . . ?
C21 C22 C23 C24 174.4(16) . . . . ?
C21 C22 C26 C25 -177.0(15) . . . . ?
C22 C23 C24 N6 4(3) . . . . ?
C23 C22 C26 C25 -5(2) . . . . ?
C24 N6 C25 C26 6(2) . . . . ?
C25 N6 C24 C23 -9(2) . . . . ?
C26 C22 C23 C24 3(2) . . . . ?
C27 N2 C31 C30 6(3) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C27 C28 C29 C32 -176.2(15) . . . . ?
C28 C29 C30 C31 11(3) . . . . ?
C29 C30 C31 N2 -12(3) . . . . ?
C31 N2 C27 C28 2(3) . . . . ?
C32 C29 C30 C31 -177.3(16) . . . . ?
C33 C34 C35 C36 -179.7(16) . . . . ?
C33 C34 C39 C38 178.2(13) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C35 C34 C39 C38 4.9(19) . . . . ?
C35 C36 C37 N4 178.9(15) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 C39 -3.3(17) . . . . ?
C36 C37 C38 C40 175.2(11) . . . . ?
C37 N4 C41 C40 -1.0(15) . . . . ?
C37 N4 C41 C42 -175.8(13) . . . . ?
C37 C38 C39 C34 -0.4(17) . . . . ?
C37 C38 C40 C41 1.7(14) . . . . ?
C37 C38 C40 C45 179.8(13) . . . . ?
C38 C40 C41 N4 -0.5(15) . . . . ?
C38 C40 C41 C42 174.3(11) . . . . ?
C38 C40 C45 C44 -177.6(13) . . . . ?
C39 C34 C35 C36 -6(2) . . . . ?
C39 C38 C40 C41 179.7(14) . . . . ?
C39 C38 C40 C45 -2(3) . . . . ?
C40 C38 C39 C34 -178.2(13) . . . . ?
C40 C41 C42 C43 2(2) . . . . ?
C41 N4 C37 C36 -174.9(14) . . . . ?
C41 N4 C37 C38 2.1(13) . . . . ?
C41 C40 C45 C44 0.4(19) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -6(2) . . . . ?
C42 C43 C44 C46 -176.9(15) . . . . ?
C43 C44 C45 C40 5(2) . . . . ?
C45 C40 C41 N4 -178.9(10) . . . . ?
C45 C40 C41 C42 -4(2) . . . . ?
C46 C44 C45 C40 175.2(14) . . . . ?
C47 C48 C49 C50 171.3(14) . . . . ?
C47 C48 C52 C51 -174.0(15) . . . . ?
C48 C49 C50 N5 9(2) . . . . ?
C49 C48 C52 C51 9(2) . . . . ?
C50 N5 C51 C52 0(2) . . . . ?
C51 N5 C50 C49 -3(2) . . . . ?
C52 C48 C49 C50 -12(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.347 -0.516 0.930 11304.4 743.9 '18.64 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.802
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.872(8)
2 0.128(8)

####################################################################### 
# 
# 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_ebm
_database_code_depnum_ccdc_archive 'CCDC 2309573'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, C12 H10 O, 0.16[C4H8O]'
_chemical_formula_sum            'C64 H38 Cu4 I4 N6 O'
_chemical_formula_weight         1668.76
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   22.1406(5)
_cell_length_b                   22.1406(5)
_cell_length_c                   40.3041(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19757.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      63.3920
_cell_measurement_theta_min      2.8130
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    11.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            24494
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_theta_full        65.075
_diffrn_reflns_theta_max         65.075
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 121.00   0.50    1.00    --   42.30  77.00-180.00   56
  2  ω     20.00 131.00   0.50    1.00    --   42.30  57.00 150.00  222
  3  ω     97.00 122.00   0.50    1.00    --   42.30  77.00  90.00   50
  4  ω    144.00 190.00   0.50    2.00    --  101.60  82.00 -30.00   92
  5  ω    117.00 147.00   0.50    2.00    --  101.60  82.00 -60.00   60
  6  ω     87.00 138.00   0.50    2.00    --  101.60  82.00  90.00  102
  7  ω     37.00 116.00   0.50    2.00    --  101.60 -77.00  60.00  158
  8  ω     98.00 136.00   0.50    2.00    --  101.60  82.00 -30.00   76
  9  ω     70.00 160.00   0.50    2.00    --  101.60  50.00  60.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245036000
_diffrn_orient_matrix_UB_12      -0.0537226000
_diffrn_orient_matrix_UB_13      0.0202749000
_diffrn_orient_matrix_UB_21      -0.0651010000
_diffrn_orient_matrix_UB_22      0.0202645000
_diffrn_orient_matrix_UB_23      -0.0075269000
_diffrn_orient_matrix_UB_31      -0.0000506000
_diffrn_orient_matrix_UB_32      -0.0393455000
_diffrn_orient_matrix_UB_33      -0.0315199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.527
_reflns_Friedel_fraction_max     0.527
_reflns_number_gt                8072
_reflns_number_total             12882
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         12882
_refine_ls_number_restraints     839
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+207.4089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.2977
_refine_special_details          
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 7722Å³ in 2 voids per unit cell. This is consistent with the presence of 0.16[C4H8O] per formula unit which account for 51 electrons per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.75(2)
 0.25(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 O1B-C6B = O1B-C7B
 1.54 with sigma of 0.01
 O1A-C6A = O1A-C7A
 1.4 with sigma of 0.01
 C6B-C7B
 2.6 with sigma of 0.01
 O1B-C12B
 2.54 with sigma of 0.01
 O1B-C6B \\sim O1B-C7B
 with sigma of 0.02
4. Restrained planarity
 O1B, C7B, C12B, C11B, C10B, C9B, C8B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C48 \\sim C50: within 2A with sigma of 0.0006 and sigma for terminal atoms of
0.0012 within 2A
Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C10B)
\\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(C9B) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C49A) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C11A, C9A, C8A, C10A, C7A, O1A, C12A, C6A, C1A, C5A, C4A, C2A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10B, C12B, C11B, C7B, C8B, O1B, C9B, C6B, C1B, C5B, C2B, C4B, C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12B, C11B, C7B, C10B, C8B, O1B, C9B, C6B, C1B, C5B, C2B, C4B, C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11B, C12B, C7B, C10B, C8B, O1B, C9B, C6B, C1B, C5B, C2B, C4B, C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, C29, C30, C31, N5, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C31, I3, Cu3, Cu2, Cu1, I1, I2, Cu4, I4, N6, C51, C50, C52, C48, C47, C46,
 C44, C43, C45, C42, C40, C41, C38, N4, C37, C39, N3, C36, C34, C11, C15, C35,
 C33, C10, C12, C16, C14, C32, C9, C13, C17, C19, C29, C8, C18, C30, C28, C7,
 C20, C27, C6, C21, N5, C3, C22, C4, C2, C23, C26, C5, C1, C24, C25, N1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C3B, C12B, C11B, C7B, C10B, C8B, O1B, C9B, C6B, C1B, C5B, C2B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C48, C52, C51, N6, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
7. Others
 Fixed Sof: C11A(0.5) H11A(0.5) C10A(0.5) H10A(0.5) C9A(0.5) H9A(0.5) C8A(0.5)
 H8A(0.5) C7A(0.5) C12A(0.5) H12A(0.5) C12B(0.5) H12B(0.5) C11B(0.5) H11B(0.5)
 C10B(0.5) H10B(0.5) C9B(0.5) H9B(0.5) C8B(0.5) H8B(0.5) C7B(0.5) O1A(0.5)
 C2A(0.5) H2A(0.5) C1A(0.5) H1A(0.5) C6A(0.5) C5A(0.5) H5A(0.5) C4A(0.5)
 H4A(0.5) C3A(0.5) H3A(0.5) O1B(0.5) C4B(0.5) H4B(0.5) C3B(0.5) H3B(0.5)
 C2B(0.5) H2B(0.5) C1B(0.5) H1B(0.5) C6B(0.5) C5B(0.5) H5B(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C39(H39), C16(H16), C4(H4), C2(H2), C26(H26), C5(H5),
 C45(H45), C25(H25), C13(H13), C43(H43), C31(H31), C24(H24), C23(H23), C1(H1),
 C27(H27), C17(H17), C42(H42), C30(H30), C28(H28), C36(H36), C35(H35), C19(H19),
  C50(H50), C49A(H49A), C52(H52), C51(H51), C11A(H11A), C10A(H10A), C9A(H9A),
 C8A(H8A), C12A(H12A), C12B(H12B), C11B(H11B), C10B(H10B), C9B(H9B), C8B(H8B),
 C2A(H2A), C1A(H1A), C5A(H5A), C4A(H4A), C3A(H3A), C4B(H4B), C3B(H3B), C2B(H2B),
  C1B(H1B), C5B(H5B)
8.b Fitted hexagon refined as free rotating group:
 C50(C49A,C48,C52,C51,N6), C11A(C10A,C9A,C8A,C7A,C12A), C12B(C11B,C10B,C9B,C8B,
 C7B), C2A(C1A,C6A,C5A,C4A,C3A), C4B(C3B,C2B,C1B,C6B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I3 I 0.71852(8) 1.02043(8) 0.78973(5) 0.0749(5) Uani 1 1 d . . . . .
I4 I 0.73577(9) 0.81816(9) 0.79110(5) 0.0783(6) Uani 1 1 d . . . . .
I1 I 0.62749(9) 0.90683(9) 0.71024(5) 0.0792(6) Uani 1 1 d . . . . .
I2 I 0.83006(9) 0.92157(9) 0.71107(5) 0.0800(6) Uani 1 1 d . . . . .
Cu3 Cu 0.7241(2) 0.97563(18) 0.72801(12) 0.0752(11) Uani 1 1 d . . . . .
Cu4 Cu 0.7337(2) 0.85567(18) 0.72848(12) 0.0763(11) Uani 1 1 d . . . . .
Cu2 Cu 0.78729(18) 0.9243(2) 0.77286(12) 0.0733(11) Uani 1 1 d . . . . .
Cu1 Cu 0.66764(19) 0.9129(2) 0.77152(12) 0.0752(11) Uani 1 1 d . . . . .
N3 N 0.7278(10) 0.4176(9) 0.4840(7) 0.067(5) Uani 1 1 d . . . . .
N5 N 0.7260(10) 0.0446(11) 0.6963(7) 0.074(5) Uani 1 1 d . . . . .
C33 C 0.7136(18) 0.2282(14) 0.6086(9) 0.092(9) Uani 1 1 d . . . . .
N4 N 0.7283(11) 0.4163(10) 0.5179(7) 0.078(6) Uani 1 1 d . . . . .
C10 C 0.6178(13) 0.4234(13) 0.4716(9) 0.074(6) Uani 1 1 d . . . . .
H10 H 0.605699 0.419111 0.494071 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6760(13) 0.4238(12) 0.4637(8) 0.066(5) Uani 1 1 d . . . . .
N2 N 1.0964(12) 0.4166(12) 0.3018(8) 0.086(6) Uani 1 1 d . . . . .
C9 C 0.5759(15) 0.4292(12) 0.4476(8) 0.075(6) Uani 1 1 d . . . . .
H9 H 0.534531 0.433754 0.453393 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5926(13) 0.4286(12) 0.4153(8) 0.071(6) Uani 1 1 d . . . . .
C39 C 0.7206(14) 0.3377(13) 0.5933(9) 0.078(7) Uani 1 1 d . . . . .
H39 H 0.719920 0.348963 0.616036 0.094 Uiso 1 1 calc R U . . .
C16 C 0.8401(16) 0.4091(19) 0.4734(10) 0.106(11) Uani 1 1 d . . . . .
H16 H 0.851410 0.407034 0.496156 0.127 Uiso 1 1 calc R U . . .
C3 C 0.4575(13) 0.4259(15) 0.3463(9) 0.080(7) Uani 1 1 d . . . . .
C38 C 0.7248(12) 0.3807(12) 0.5691(7) 0.066(5) Uani 1 1 d . . . . .
C14 C 0.7610(14) 0.4210(14) 0.4304(8) 0.075(6) Uani 1 1 d . . . . .
C4 C 0.4635(12) 0.4286(14) 0.3144(8) 0.079(7) Uani 1 1 d . . . . .
H4 H 0.502969 0.429933 0.305130 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6953(13) 0.4237(13) 0.4298(8) 0.071(6) Uani 1 1 d . . . . .
C2 C 0.3945(14) 0.4269(18) 0.3586(9) 0.094(10) Uani 1 1 d . . . . .
H2 H 0.384954 0.426991 0.381581 0.113 Uiso 1 1 calc R U . . .
C26 C 0.9906(14) 0.4183(13) 0.3138(9) 0.081(7) Uani 1 1 d . . . . .
H26 H 0.950433 0.419354 0.305544 0.097 Uiso 1 1 calc R U . . .
N1 N 0.3588(10) 0.4281(11) 0.3044(6) 0.072(6) Uani 1 1 d . . . . .
C5 C 0.4142(12) 0.4297(14) 0.2934(9) 0.082(8) Uani 1 1 d . . . . .
H5 H 0.420914 0.431796 0.270142 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5072(15) 0.4252(17) 0.3698(10) 0.091(9) Uani 1 1 d . . . . .
C41 C 0.7329(12) 0.4649(12) 0.5378(8) 0.069(5) Uani 1 1 d . . . . .
C45 C 0.7353(14) 0.4887(13) 0.5963(9) 0.078(7) Uani 1 1 d . . . . .
H45 H 0.732638 0.476987 0.618898 0.094 Uiso 1 1 calc R U . . .
C25 C 1.0401(13) 0.4183(12) 0.2924(9) 0.078(6) Uani 1 1 d . . . . .
H25 H 1.032215 0.419693 0.269207 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6525(14) 0.4266(14) 0.4059(9) 0.077(7) Uani 1 1 d . . . . .
H13 H 0.663446 0.427171 0.383153 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7795(14) 0.4148(13) 0.4636(9) 0.073(6) Uani 1 1 d . . . . .
C46 C 0.7421(16) 0.5934(15) 0.6139(10) 0.092(9) Uani 1 1 d . . . . .
C40 C 0.7323(12) 0.4452(12) 0.5703(8) 0.067(5) Uani 1 1 d . . . . .
C43 C 0.7430(13) 0.5656(14) 0.5544(8) 0.075(6) Uani 1 1 d . . . . .
H43 H 0.745250 0.607615 0.549875 0.091 Uiso 1 1 calc R U . . .
C18 C 0.8668(15) 0.4128(18) 0.4158(10) 0.094(9) Uani 1 1 d . . . . .
C32 C 0.7167(15) 0.1867(15) 0.6276(10) 0.088(9) Uani 1 1 d . . . . .
C22 C 1.0015(14) 0.4168(14) 0.3461(9) 0.081(7) Uani 1 1 d . . . . .
C31 C 0.7279(15) 0.1052(13) 0.7058(10) 0.086(7) Uani 1 1 d . . . . .
H31 H 0.729341 0.114519 0.728759 0.103 Uiso 1 1 calc R U . . .
C24 C 1.1050(15) 0.4136(15) 0.3335(10) 0.089(8) Uani 1 1 d . . . . .
H24 H 1.145184 0.409594 0.341495 0.107 Uiso 1 1 calc R U . . .
C21 C 0.9514(15) 0.4156(17) 0.3708(10) 0.093(9) Uani 1 1 d . . . . .
C34 C 0.7173(16) 0.2775(14) 0.5841(9) 0.084(7) Uani 1 1 d . . . . .
C37 C 0.7229(13) 0.3655(12) 0.5360(8) 0.068(6) Uani 1 1 d . . . . .
C23 C 1.0592(15) 0.4158(18) 0.3561(10) 0.098(9) Uani 1 1 d . . . . .
H23 H 1.068309 0.416652 0.379089 0.118 Uiso 1 1 calc R U . . .
C1 C 0.3530(14) 0.4276(14) 0.3356(8) 0.075(7) Uani 1 1 d . . . . .
H1 H 0.312501 0.427867 0.343476 0.090 Uiso 1 1 calc R U . . .
C27 C 0.7241(14) 0.0333(14) 0.6626(9) 0.080(7) Uani 1 1 d . . . . .
H27 H 0.725116 -0.007239 0.654913 0.096 Uiso 1 1 calc R U . . .
C17 C 0.8812(15) 0.4066(17) 0.4489(9) 0.093(9) Uani 1 1 d . . . . .
H17 H 0.922316 0.400124 0.454672 0.111 Uiso 1 1 calc R U . . .
C29 C 0.7223(13) 0.1413(13) 0.6501(9) 0.077(6) Uani 1 1 d . . . . .
C42 C 0.7405(15) 0.5270(13) 0.5278(9) 0.079(7) Uani 1 1 d . . . . .
H42 H 0.743534 0.539682 0.505373 0.095 Uiso 1 1 calc R U . . .
C7 C 0.5449(15) 0.4268(13) 0.3894(9) 0.083(8) Uani 1 1 d . . . . .
C30 C 0.7278(15) 0.1491(14) 0.6847(9) 0.083(7) Uani 1 1 d . . . . .
H30 H 0.731556 0.189097 0.692981 0.099 Uiso 1 1 calc R U . . .
C44 C 0.7424(15) 0.5481(14) 0.5874(9) 0.080(7) Uani 1 1 d . . . . .
C28 C 0.7206(17) 0.0825(14) 0.6386(10) 0.093(9) Uani 1 1 d . . . . .
H28 H 0.717292 0.074394 0.615504 0.112 Uiso 1 1 calc R U . . .
C36 C 0.7178(12) 0.3035(12) 0.5274(8) 0.068(6) Uani 1 1 d . . . . .
H36 H 0.715481 0.293257 0.504578 0.081 Uiso 1 1 calc R U . . .
C35 C 0.7161(17) 0.2600(15) 0.5491(9) 0.095(10) Uani 1 1 d . . . . .
H35 H 0.714287 0.218891 0.542468 0.114 Uiso 1 1 calc R U . . .
C47 C 0.7411(19) 0.6355(17) 0.6321(12) 0.110(12) Uani 1 1 d . . . . .
C19 C 0.8048(14) 0.4210(17) 0.4058(9) 0.091(9) Uani 1 1 d . . . . .
H19 H 0.794285 0.426275 0.383094 0.109 Uiso 1 1 calc R U . . .
C20 C 0.9124(16) 0.415(2) 0.3911(11) 0.104(11) Uani 1 1 d . . . . .
C50 C 0.7547(12) 0.7266(11) 0.7101(5) 0.107(10) Uani 1 1 d G U . . .
H50 H 0.763854 0.721364 0.732989 0.129 Uiso 1 1 calc R U . A 2
C49A C 0.7576(14) 0.6776(8) 0.6886(7) 0.148(18) Uani 1 1 d G U . B 2
H49A H 0.768870 0.638933 0.696758 0.178 Uiso 1 1 calc R U . B 2
C48 C 0.7442(13) 0.6852(9) 0.6552(6) 0.101(10) Uani 1 1 d G . . B .
C52 C 0.7277(13) 0.7418(11) 0.6433(5) 0.113(12) Uani 1 1 d G . . B .
H52 H 0.718544 0.747014 0.620449 0.135 Uiso 1 1 calc R U . . .
C51 C 0.7248(12) 0.7908(8) 0.6648(5) 0.112(12) Uani 1 1 d G . . B .
H51 H 0.713526 0.829444 0.656680 0.134 Uiso 1 1 calc R U . . .
N6 N 0.7382(10) 0.7832(9) 0.6982(5) 0.088(7) Uani 1 1 d G . . B .
C11A C 0.639(3) 1.046(2) 0.4877(13) 0.15(3) Uani 0.5 1 d G . P . .
H11A H 0.636947 1.023267 0.467738 0.177 Uiso 0.5 1 calc R U P . .
C10A C 0.592(2) 1.084(2) 0.4961(13) 0.117(18) Uani 0.5 1 d G . P . .
H10A H 0.557587 1.088159 0.481859 0.141 Uiso 0.5 1 calc R U P . .
C9A C 0.5941(18) 1.1176(16) 0.5254(13) 0.104(13) Uani 0.5 1 d G . P . .
H9A H 0.561848 1.143906 0.531129 0.125 Uiso 0.5 1 calc R U P . .
C8A C 0.644(2) 1.1121(18) 0.5463(10) 0.101(12) Uani 0.5 1 d G . P . .
H8A H 0.645470 1.134761 0.566276 0.122 Uiso 0.5 1 calc R U P . .
C7A C 0.6909(19) 1.074(2) 0.5379(14) 0.125(17) Uani 0.5 1 d DG . P . .
C12A C 0.688(2) 1.040(3) 0.5086(16) 0.14(3) Uani 0.5 1 d G . P . .
H12A H 0.720570 1.014121 0.502886 0.174 Uiso 0.5 1 calc R U P . .
C12B C 0.980(4) 0.732(4) 0.439(2) 0.275(19) Uani 0.5 1 d DG U P . .
H12B H 0.984447 0.697801 0.424755 0.330 Uiso 0.5 1 calc R U P . .
C11B C 0.971(5) 0.789(5) 0.425(3) 0.276(19) Uani 0.5 1 d G U P . .
H11B H 0.970642 0.793431 0.401227 0.331 Uiso 0.5 1 calc R U P . .
C10B C 0.964(4) 0.839(4) 0.445(4) 0.276(19) Uani 0.5 1 d G U P . .
H10B H 0.958739 0.878000 0.435430 0.331 Uiso 0.5 1 calc R U P . .
C9B C 0.965(5) 0.833(3) 0.479(3) 0.275(19) Uani 0.5 1 d G U P . .
H9B H 0.960642 0.866938 0.493160 0.330 Uiso 0.5 1 calc R U P . .
C8B C 0.974(4) 0.776(4) 0.493(2) 0.275(19) Uani 0.5 1 d G U P . .
H8B H 0.974446 0.771308 0.516688 0.330 Uiso 0.5 1 calc R U P . .
C7B C 0.981(2) 0.726(3) 0.473(2) 0.274(18) Uani 0.5 1 d DG U P . .
O1A O 0.744(2) 1.055(2) 0.5538(17) 0.145(15) Uani 0.5 1 d D . P . .
C2A C 0.750(2) 0.900(2) 0.5869(17) 0.121(18) Uani 0.5 1 d G . P . .
H2A H 0.726185 0.865015 0.590412 0.145 Uiso 0.5 1 calc R U P . .
C1A C 0.730(2) 0.945(3) 0.5653(18) 0.18(3) Uani 0.5 1 d G . P . .
H1A H 0.692481 0.940375 0.554160 0.210 Uiso 0.5 1 calc R U P . .
C6A C 0.765(3) 0.996(2) 0.5602(18) 0.16(2) Uani 0.5 1 d DG . P . .
C5A C 0.820(3) 1.003(2) 0.5765(19) 0.14(2) Uani 0.5 1 d G . P . .
H5A H 0.843531 1.037941 0.572985 0.163 Uiso 0.5 1 calc R U P . .
C4A C 0.840(2) 0.958(3) 0.5981(19) 0.17(4) Uani 0.5 1 d G . P . .
H4A H 0.877236 0.962582 0.609237 0.204 Uiso 0.5 1 calc R U P . .
C3A C 0.805(3) 0.907(3) 0.6032(17) 0.17(4) Uani 0.5 1 d G . P . .
H3A H 0.818564 0.876119 0.617950 0.209 Uiso 0.5 1 calc R U P . .
O1B O 0.990(3) 0.663(4) 0.489(3) 0.272(18) Uani 0.5 1 d D U P . .
C4B C 0.828(5) 0.632(6) 0.485(4) 0.267(19) Uani 0.5 1 d G U P . .
H4B H 0.792346 0.650772 0.493819 0.320 Uiso 0.5 1 calc R U P . .
C3B C 0.824(5) 0.591(6) 0.460(4) 0.266(19) Uani 0.5 1 d G U P . .
H3B H 0.785599 0.581126 0.450307 0.319 Uiso 0.5 1 calc R U P . .
C2B C 0.876(7) 0.564(5) 0.447(3) 0.267(19) Uani 0.5 1 d G U P . .
H2B H 0.873109 0.535584 0.429476 0.320 Uiso 0.5 1 calc R U P . .
C1B C 0.932(5) 0.578(5) 0.461(4) 0.267(19) Uani 0.5 1 d G U P . .
H1B H 0.967365 0.559689 0.452156 0.321 Uiso 0.5 1 calc R U P . .
C6B C 0.936(5) 0.620(4) 0.486(4) 0.270(18) Uani 0.5 1 d DG U P . .
C5B C 0.884(7) 0.647(4) 0.499(3) 0.268(19) Uani 0.5 1 d G U P . .
H5B H 0.886605 0.674877 0.516499 0.322 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu3 2.681(5) . ?
I3 Cu2 2.704(5) . ?
I3 Cu1 2.735(5) . ?
I4 Cu4 2.657(5) . ?
I4 Cu2 2.713(5) . ?
I4 Cu1 2.701(5) . ?
I1 Cu3 2.721(5) . ?
I1 Cu4 2.711(5) . ?
I1 Cu1 2.628(5) . ?
I2 Cu3 2.721(5) . ?
I2 Cu4 2.679(5) . ?
I2 Cu2 2.665(5) . ?
Cu3 Cu4 2.665(6) . ?
Cu3 Cu2 2.553(6) . ?
Cu3 Cu1 2.563(6) . ?
Cu3 N5 1.99(3) 1_565 ?
Cu4 Cu2 2.630(6) . ?
Cu4 Cu1 2.598(6) . ?
Cu4 N6 2.018(17) . ?
Cu2 Cu1 2.662(6) . ?
Cu2 N1 2.03(2) 5 ?
Cu1 N2 2.00(3) 5_455 ?
N3 N4 1.37(3) . ?
N3 C11 1.42(4) . ?
N3 C15 1.41(4) . ?
N5 C31 1.39(4) . ?
N5 C27 1.38(4) . ?
C33 C32 1.20(5) . ?
C33 C34 1.47(5) . ?
N4 C41 1.35(4) . ?
N4 C37 1.34(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.33(4) . ?
C10 C9 1.34(4) . ?
C11 C12 1.43(5) . ?
N2 C25 1.30(4) . ?
N2 C24 1.29(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.35(5) . ?
C8 C13 1.38(4) . ?
C8 C7 1.49(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.37(4) . ?
C39 C34 1.39(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.40(5) . ?
C16 C17 1.35(5) . ?
C3 C4 1.30(4) . ?
C3 C2 1.48(4) . ?
C3 C6 1.45(5) . ?
C38 C40 1.44(4) . ?
C38 C37 1.37(4) . ?
C14 C12 1.46(4) . ?
C14 C15 1.41(5) . ?
C14 C19 1.39(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(4) . ?
C12 C13 1.35(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.31(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.40(4) . ?
C26 C22 1.33(5) . ?
N1 C5 1.31(3) . ?
N1 C1 1.27(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.15(4) . ?
C41 C40 1.38(5) . ?
C41 C42 1.44(4) . ?
C45 H45 0.9500 . ?
C45 C40 1.42(4) . ?
C45 C44 1.37(4) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C46 C44 1.46(5) . ?
C46 C47 1.19(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.37(4) . ?
C43 C44 1.38(5) . ?
C18 C17 1.38(5) . ?
C18 C19 1.44(5) . ?
C18 C20 1.42(5) . ?
C32 C29 1.36(5) . ?
C22 C21 1.49(5) . ?
C22 C23 1.34(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.29(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.36(5) . ?
C21 C20 1.19(5) . ?
C34 C35 1.47(5) . ?
C37 C36 1.42(4) . ?
C23 H23 0.9500 . ?
C1 H1 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.46(5) . ?
C17 H17 0.9500 . ?
C29 C30 1.41(5) . ?
C29 C28 1.38(4) . ?
C42 H42 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.30(4) . ?
C35 H35 0.9500 . ?
C47 C48 1.44(4) . ?
C19 H19 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49A 1.3900 . ?
C50 N6 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C48 1.3900 . ?
C48 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 N6 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.3900 . ?
C7A C12A 1.3900 . ?
C7A O1A 1.403(13) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C11B 1.3900 . ?
C12B C7B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C8B 1.3900 . ?
C8B H8B 0.9500 . ?
C8B C7B 1.3900 . ?
C7B O1B 1.539(12) . ?
O1A C6A 1.406(13) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.3900 . ?
C2A C3A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
O1B C6B 1.539(12) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C4B C5B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C1B 1.3900(15) . ?
C1B H1B 0.9500 . ?
C1B C6B 1.3900 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9500 . ?

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 I3 Cu2 56.61(13) . . ?
Cu3 I3 Cu1 56.47(13) . . ?
Cu2 I3 Cu1 58.59(14) . . ?
Cu4 I4 Cu2 58.63(14) . . ?
Cu4 I4 Cu1 58.00(14) . . ?
Cu1 I4 Cu2 58.89(14) . . ?
Cu4 I1 Cu3 58.75(13) . . ?
Cu1 I1 Cu3 57.21(13) . . ?
Cu1 I1 Cu4 58.21(14) . . ?
Cu4 I2 Cu3 59.13(14) . . ?
Cu2 I2 Cu3 56.59(13) . . ?
Cu2 I2 Cu4 58.96(14) . . ?
I3 Cu3 I1 114.54(18) . . ?
I3 Cu3 I2 115.79(18) . . ?
I2 Cu3 I1 111.43(16) . . ?
Cu4 Cu3 I3 111.46(18) . . ?
Cu4 Cu3 I1 60.43(14) . . ?
Cu4 Cu3 I2 59.64(14) . . ?
Cu2 Cu3 I3 62.16(14) . . ?
Cu2 Cu3 I1 111.58(19) . . ?
Cu2 Cu3 I2 60.60(15) . . ?
Cu2 Cu3 Cu4 60.49(18) . . ?
Cu2 Cu3 Cu1 62.70(18) . . ?
Cu1 Cu3 I3 62.83(14) . . ?
Cu1 Cu3 I1 59.57(15) . . ?
Cu1 Cu3 I2 110.71(19) . . ?
Cu1 Cu3 Cu4 59.57(18) . . ?
N5 Cu3 I3 108.2(8) 1_565 . ?
N5 Cu3 I1 106.1(7) 1_565 . ?
N5 Cu3 I2 99.1(7) 1_565 . ?
N5 Cu3 Cu4 140.1(8) 1_565 . ?
N5 Cu3 Cu2 141.6(7) 1_565 . ?
N5 Cu3 Cu1 149.9(7) 1_565 . ?
I4 Cu4 I1 113.79(18) . . ?
I4 Cu4 I2 113.90(18) . . ?
I4 Cu4 Cu3 108.64(18) . . ?
I2 Cu4 I1 113.08(16) . . ?
Cu3 Cu4 I1 60.82(14) . . ?
Cu3 Cu4 I2 61.23(14) . . ?
Cu2 Cu4 I4 61.74(13) . . ?
Cu2 Cu4 I1 109.54(19) . . ?
Cu2 Cu4 I2 60.26(14) . . ?
Cu2 Cu4 Cu3 57.66(17) . . ?
Cu1 Cu4 I4 61.84(13) . . ?
Cu1 Cu4 I1 59.30(15) . . ?
Cu1 Cu4 I2 110.95(19) . . ?
Cu1 Cu4 Cu3 58.26(18) . . ?
Cu1 Cu4 Cu2 61.20(17) . . ?
N6 Cu4 I4 108.9(7) . . ?
N6 Cu4 I1 102.2(7) . . ?
N6 Cu4 I2 103.6(7) . . ?
N6 Cu4 Cu3 142.4(7) . . ?
N6 Cu4 Cu2 148.0(7) . . ?
N6 Cu4 Cu1 145.0(7) . . ?
I3 Cu2 I4 112.14(16) . . ?
I2 Cu2 I3 116.91(18) . . ?
I2 Cu2 I4 112.53(18) . . ?
Cu3 Cu2 I3 61.24(15) . . ?
Cu3 Cu2 I4 110.30(19) . . ?
Cu3 Cu2 I2 62.81(14) . . ?
Cu3 Cu2 Cu4 61.85(17) . . ?
Cu3 Cu2 Cu1 58.82(18) . . ?
Cu4 Cu2 I3 111.81(19) . . ?
Cu4 Cu2 I4 59.63(15) . . ?
Cu4 Cu2 I2 60.78(13) . . ?
Cu4 Cu2 Cu1 58.81(18) . . ?
Cu1 Cu2 I3 61.28(15) . . ?
Cu1 Cu2 I4 60.33(14) . . ?
Cu1 Cu2 I2 109.42(18) . . ?
N1 Cu2 I3 104.4(8) 5 . ?
N1 Cu2 I4 101.2(7) 5 . ?
N1 Cu2 I2 108.0(7) 5 . ?
N1 Cu2 Cu3 148.4(7) 5 . ?
N1 Cu2 Cu4 143.2(8) 5 . ?
N1 Cu2 Cu1 142.4(7) 5 . ?
I4 Cu1 I3 111.56(16) . . ?
I1 Cu1 I3 115.84(18) . . ?
I1 Cu1 I4 115.08(19) . . ?
I1 Cu1 Cu2 111.14(19) . . ?
Cu3 Cu1 I3 60.70(15) . . ?
Cu3 Cu1 I4 110.40(19) . . ?
Cu3 Cu1 I1 63.22(14) . . ?
Cu3 Cu1 Cu4 62.17(18) . . ?
Cu3 Cu1 Cu2 58.48(17) . . ?
Cu4 Cu1 I3 111.83(19) . . ?
Cu4 Cu1 I4 60.16(15) . . ?
Cu4 Cu1 I1 62.49(14) . . ?
Cu4 Cu1 Cu2 59.99(18) . . ?
Cu2 Cu1 I3 60.13(14) . . ?
Cu2 Cu1 I4 60.78(14) . . ?
N2 Cu1 I3 97.2(8) 5_455 . ?
N2 Cu1 I4 107.1(8) 5_455 . ?
N2 Cu1 I1 108.1(9) 5_455 . ?
N2 Cu1 Cu3 141.4(8) 5_455 . ?
N2 Cu1 Cu4 150.8(8) 5_455 . ?
N2 Cu1 Cu2 140.3(9) 5_455 . ?
N4 N3 C11 126(2) . . ?
N4 N3 C15 125(2) . . ?
C15 N3 C11 109(3) . . ?
C31 N5 Cu3 124(2) . 1_545 ?
C27 N5 Cu3 119(2) . 1_545 ?
C27 N5 C31 116(3) . . ?
C32 C33 C34 173(4) . . ?
C41 N4 N3 125(2) . . ?
C37 N4 N3 124(2) . . ?
C37 N4 C41 111(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 120(3) . . ?
N3 C11 C12 108(2) . . ?
C10 C11 N3 130(3) . . ?
C10 C11 C12 121(3) . . ?
C25 N2 Cu1 125(3) . 5_544 ?
C24 N2 Cu1 119(2) . 5_544 ?
C24 N2 C25 116(3) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120(3) . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C13 122(3) . . ?
C9 C8 C7 119(3) . . ?
C13 C8 C7 119(3) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C34 119(3) . . ?
C34 C39 H39 120.5 . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C17 C16 C15 116(4) . . ?
C4 C3 C2 115(3) . . ?
C4 C3 C6 125(3) . . ?
C6 C3 C2 120(3) . . ?
C39 C38 C40 133(3) . . ?
C39 C38 C37 121(3) . . ?
C37 C38 C40 106(2) . . ?
C15 C14 C12 108(3) . . ?
C19 C14 C12 133(3) . . ?
C19 C14 C15 119(3) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 122(3) . . ?
C5 C4 H4 119.1 . . ?
C11 C12 C14 106(3) . . ?
C13 C12 C11 118(3) . . ?
C13 C12 C14 136(3) . . ?
C3 C2 H2 122.4 . . ?
C1 C2 C3 115(3) . . ?
C1 C2 H2 122.4 . . ?
C25 C26 H26 121.1 . . ?
C22 C26 H26 121.1 . . ?
C22 C26 C25 118(3) . . ?
C5 N1 Cu2 121(2) . 5_444 ?
C1 N1 Cu2 123(2) . 5_444 ?
C1 N1 C5 116(3) . . ?
C4 C5 H5 118.8 . . ?
N1 C5 C4 122(3) . . ?
N1 C5 H5 118.8 . . ?
C7 C6 C3 176(4) . . ?
N4 C41 C40 108(3) . . ?
N4 C41 C42 127(3) . . ?
C40 C41 C42 125(3) . . ?
C40 C45 H45 121.3 . . ?
C44 C45 H45 121.3 . . ?
C44 C45 C40 117(3) . . ?
N2 C25 C26 125(4) . . ?
N2 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 119(3) . . ?
C12 C13 H13 120.6 . . ?
C16 C15 N3 128(3) . . ?
C14 C15 N3 108(3) . . ?
C14 C15 C16 124(3) . . ?
C47 C46 C44 171(4) . . ?
C41 C40 C38 106(2) . . ?
C41 C40 C45 119(3) . . ?
C45 C40 C38 134(3) . . ?
C42 C43 H43 117.4 . . ?
C44 C43 H43 117.4 . . ?
C44 C43 C42 125(3) . . ?
C17 C18 C19 120(3) . . ?
C17 C18 C20 121(3) . . ?
C20 C18 C19 118(4) . . ?
C33 C32 C29 177(4) . . ?
C26 C22 C21 121(3) . . ?
C26 C22 C23 118(3) . . ?
C23 C22 C21 121(4) . . ?
N5 C31 H31 118.5 . . ?
C30 C31 N5 123(3) . . ?
C30 C31 H31 118.5 . . ?
N2 C24 H24 118.4 . . ?
N2 C24 C23 123(3) . . ?
C23 C24 H24 118.4 . . ?
C20 C21 C22 178(4) . . ?
C39 C34 C33 123(3) . . ?
C39 C34 C35 121(3) . . ?
C35 C34 C33 117(3) . . ?
N4 C37 C38 109(3) . . ?
N4 C37 C36 133(3) . . ?
C38 C37 C36 118(3) . . ?
C22 C23 C24 121(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C2 C1 H1 115.3 . . ?
N1 C1 C2 129(3) . . ?
N1 C1 H1 115.3 . . ?
N5 C27 H27 119.4 . . ?
N5 C27 C28 121(3) . . ?
C28 C27 H27 119.4 . . ?
C16 C17 C18 123(3) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C32 C29 C30 125(3) . . ?
C32 C29 C28 118(3) . . ?
C28 C29 C30 117(3) . . ?
C41 C42 H42 123.9 . . ?
C43 C42 C41 112(3) . . ?
C43 C42 H42 123.9 . . ?
C6 C7 C8 179(4) . . ?
C31 C30 C29 124(3) . . ?
C31 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C45 C44 C46 118(3) . . ?
C45 C44 C43 121(3) . . ?
C43 C44 C46 121(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 119(3) . . ?
C29 C28 H28 120.7 . . ?
C37 C36 H36 118.2 . . ?
C35 C36 C37 124(3) . . ?
C35 C36 H36 118.2 . . ?
C34 C35 H35 121.6 . . ?
C36 C35 C34 117(3) . . ?
C36 C35 H35 121.6 . . ?
C46 C47 C48 176(4) . . ?
C14 C19 C18 118(3) . . ?
C14 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C21 C20 C18 178(5) . . ?
C49A C50 H50 120.0 . . ?
C49A C50 N6 120.0 . . ?
N6 C50 H50 120.0 . . ?
C50 C49A H49A 120.0 . . ?
C48 C49A C50 120.0 . . ?
C48 C49A H49A 120.0 . . ?
C49A C48 C47 123(2) . . ?
C52 C48 C47 117(2) . . ?
C52 C48 C49A 120.0 . . ?
C48 C52 H52 120.0 . . ?
C48 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
N6 C51 C52 120.0 . . ?
N6 C51 H51 120.0 . . ?
C50 N6 Cu4 121.4(12) . . ?
C51 N6 Cu4 118.6(12) . . ?
C51 N6 C50 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C7A O1A 134(5) . . ?
C12A C7A C8A 120.0 . . ?
C12A C7A O1A 105(5) . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A C11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C12B C7B O1B 120.2(13) . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B O1B 119.8(13) . . ?
C7A O1A C6A 129(5) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.00(6) . . ?
C3A C2A H2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C6A O1A 127(5) . . ?
C5A C6A O1A 106(5) . . ?
C5A C6A C1A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.00(6) . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C7B O1B C6B 115.7(14) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.00(6) . . ?
C5B C4B H4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.00(6) . . ?
C2B C3B H3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B C2B 120.00(7) . . ?
C6B C1B H1B 120.0 . . ?
C1B C6B O1B 120(10) . . ?
C5B C6B O1B 111(10) . . ?
C5B C6B C1B 120.00(9) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?

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
Cu3 N5 C31 C30 -178(3) 1_545 . . . ?
Cu3 N5 C27 C28 175(2) 1_545 . . . ?
Cu2 N1 C5 C4 -176(2) 5_444 . . . ?
Cu2 N1 C1 C2 176(3) 5_444 . . . ?
Cu1 N2 C25 C26 177(2) 5_544 . . . ?
Cu1 N2 C24 C23 180(3) 5_544 . . . ?
N3 N4 C41 C40 -179(3) . . . . ?
N3 N4 C41 C42 -3(5) . . . . ?
N3 N4 C37 C38 -180(3) . . . . ?
N3 N4 C37 C36 3(5) . . . . ?
N3 C11 C12 C14 -3(3) . . . . ?
N3 C11 C12 C13 177(3) . . . . ?
N5 C31 C30 C29 4(5) . . . . ?
N5 C27 C28 C29 3(5) . . . . ?
C33 C34 C35 C36 178(3) . . . . ?
N4 N3 C11 C10 -8(4) . . . . ?
N4 N3 C11 C12 179(2) . . . . ?
N4 N3 C15 C16 1(5) . . . . ?
N4 N3 C15 C14 -177(2) . . . . ?
N4 C41 C40 C38 -2(3) . . . . ?
N4 C41 C40 C45 -179(3) . . . . ?
N4 C41 C42 C43 179(3) . . . . ?
N4 C37 C36 C35 176(3) . . . . ?
C10 C11 C12 C14 -177(3) . . . . ?
C10 C11 C12 C13 4(4) . . . . ?
C10 C9 C8 C13 -5(4) . . . . ?
C10 C9 C8 C7 172(3) . . . . ?
C11 N3 N4 C41 -89(4) . . . . ?
C11 N3 N4 C37 89(3) . . . . ?
C11 N3 C15 C16 180(3) . . . . ?
C11 N3 C15 C14 2(3) . . . . ?
C11 C10 C9 C8 7(4) . . . . ?
C11 C12 C13 C8 -1(4) . . . . ?
N2 C24 C23 C22 5(6) . . . . ?
C9 C10 C11 N3 -179(3) . . . . ?
C9 C10 C11 C12 -7(4) . . . . ?
C9 C8 C13 C12 2(4) . . . . ?
C39 C38 C40 C41 -179(3) . . . . ?
C39 C38 C40 C45 -3(6) . . . . ?
C39 C38 C37 N4 -180(3) . . . . ?
C39 C38 C37 C36 -2(4) . . . . ?
C39 C34 C35 C36 -1(5) . . . . ?
C3 C4 C5 N1 0(5) . . . . ?
C3 C2 C1 N1 -1(6) . . . . ?
C38 C39 C34 C33 179(3) . . . . ?
C38 C39 C34 C35 -2(5) . . . . ?
C38 C37 C36 C35 -1(5) . . . . ?
C14 C12 C13 C8 -180(3) . . . . ?
C4 C3 C2 C1 3(5) . . . . ?
C12 C14 C15 N3 -4(3) . . . . ?
C12 C14 C15 C16 178(3) . . . . ?
C12 C14 C19 C18 -175(4) . . . . ?
C2 C3 C4 C5 -3(5) . . . . ?
C26 C22 C23 C24 -3(5) . . . . ?
C5 N1 C1 C2 -2(5) . . . . ?
C6 C3 C4 C5 -179(3) . . . . ?
C6 C3 C2 C1 180(3) . . . . ?
C41 N4 C37 C38 -1(3) . . . . ?
C41 N4 C37 C36 -179(3) . . . . ?
C25 N2 C24 C23 -4(5) . . . . ?
C25 C26 C22 C21 -179(3) . . . . ?
C25 C26 C22 C23 0(5) . . . . ?
C15 N3 N4 C41 89(4) . . . . ?
C15 N3 N4 C37 -92(4) . . . . ?
C15 N3 C11 C10 174(3) . . . . ?
C15 N3 C11 C12 1(3) . . . . ?
C15 C16 C17 C18 4(6) . . . . ?
C15 C14 C12 C11 5(4) . . . . ?
C15 C14 C12 C13 -176(3) . . . . ?
C15 C14 C19 C18 2(5) . . . . ?
C40 C38 C37 N4 0(3) . . . . ?
C40 C38 C37 C36 178(2) . . . . ?
C40 C41 C42 C43 -4(4) . . . . ?
C40 C45 C44 C46 177(3) . . . . ?
C40 C45 C44 C43 4(5) . . . . ?
C32 C29 C30 C31 174(3) . . . . ?
C32 C29 C28 C27 -177(3) . . . . ?
C22 C26 C25 N2 0(5) . . . . ?
C31 N5 C27 C28 -4(4) . . . . ?
C24 N2 C25 C26 1(4) . . . . ?
C21 C22 C23 C24 176(3) . . . . ?
C34 C39 C38 C40 -176(3) . . . . ?
C34 C39 C38 C37 3(5) . . . . ?
C37 N4 C41 C40 2(3) . . . . ?
C37 N4 C41 C42 179(3) . . . . ?
C37 C38 C40 C41 1(3) . . . . ?
C37 C38 C40 C45 177(3) . . . . ?
C37 C36 C35 C34 2(5) . . . . ?
C1 N1 C5 C4 3(5) . . . . ?
C27 N5 C31 C30 0(5) . . . . ?
C17 C16 C15 N3 179(3) . . . . ?
C17 C16 C15 C14 -3(6) . . . . ?
C17 C18 C19 C14 -1(6) . . . . ?
C42 C41 C40 C38 -179(3) . . . . ?
C42 C41 C40 C45 4(4) . . . . ?
C42 C43 C44 C45 -4(5) . . . . ?
C42 C43 C44 C46 -177(3) . . . . ?
C7 C8 C13 C12 -175(3) . . . . ?
C30 C29 C28 C27 0(5) . . . . ?
C44 C45 C40 C38 -179(3) . . . . ?
C44 C45 C40 C41 -4(4) . . . . ?
C44 C43 C42 C41 4(5) . . . . ?
C28 C29 C30 C31 -4(5) . . . . ?
C47 C48 C52 C51 175(3) . . . . ?
C19 C14 C12 C11 -178(4) . . . . ?
C19 C14 C12 C13 1(7) . . . . ?
C19 C14 C15 N3 178(3) . . . . ?
C19 C14 C15 C16 0(5) . . . . ?
C19 C18 C17 C16 -2(7) . . . . ?
C20 C18 C17 C16 175(4) . . . . ?
C20 C18 C19 C14 -178(4) . . . . ?
C50 C49A C48 C47 -174(3) . . . . ?
C50 C49A C48 C52 0.0 . . . . ?
C49A C50 N6 Cu4 -179.7(17) . . . . ?
C49A C50 N6 C51 0.0 . . . . ?
C49A C48 C52 C51 0.0 . . . . ?
C48 C52 C51 N6 0.0 . . . . ?
C52 C51 N6 Cu4 179.7(16) . . . . ?
C52 C51 N6 C50 0.0 . . . . ?
N6 C50 C49A C48 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C10A C9A C8A C7A 0.0 . . . . ?
C9A C8A C7A C12A 0.0 . . . . ?
C9A C8A C7A O1A -175(6) . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C7A O1A C6A 126(7) . . . . ?
C7A O1A C6A C1A -29(11) . . . . ?
C7A O1A C6A C5A -180(7) . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C12A C7A O1A C6A -49(8) . . . . ?
C12B C11B C10B C9B 0.0 . . . . ?
C12B C7B O1B C6B -74(11) . . . . ?
C11B C12B C7B C8B 0.0 . . . . ?
C11B C12B C7B O1B -179.7(10) . . . . ?
C11B C10B C9B C8B 0.0 . . . . ?
C10B C9B C8B C7B 0.0 . . . . ?
C9B C8B C7B C12B 0.0 . . . . ?
C9B C8B C7B O1B 179.7(10) . . . . ?
C8B C7B O1B C6B 107(11) . . . . ?
C7B C12B C11B C10B 0.0 . . . . ?
C7B O1B C6B C1B 95(9) . . . . ?
C7B O1B C6B C5B -53(11) . . . . ?
O1A C7A C12A C11A 177(5) . . . . ?
O1A C6A C5A C4A 153(6) . . . . ?
C2A C1A C6A O1A -147(8) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
O1B C6B C5B C4B 147(8) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C2B C1B C6B 0.00(6) . . . . ?
C2B C1B C6B O1B -144(4) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.621 -0.781 -0.571 7417.5 0.0 ?
2 0.063 0.249 0.143 38.1 5.8 '0.16 C4H8O'
3 -0.063 0.751 0.143 38.1 5.3 '0.16 C4H8O'
4 0.251 0.063 0.893 38.1 5.5 '0.16 C4H8O'
5 0.249 0.437 0.393 38.1 5.6 '0.16 C4H8O'
6 0.437 0.251 0.643 38.1 5.3 '0.16 C4H8O'
7 0.563 0.749 0.643 38.1 5.8 '0.16 C4H8O'
8 0.751 0.563 0.393 38.1 5.5 '0.16 C4H8O'
9 0.749 0.937 0.893 38.1 5.6 '0.16 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.660
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75(2)
2 0.25(2)


# start Validation Reply Form
_vrf_PLAT342_ebm                 
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_jejyjb-1
_database_code_depnum_ccdc_archive 'CCDC 2309575'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H33 Cu4 I4 N6 O, 1.5(C8 H10 O2), 6.5[C4H8O]'
_chemical_formula_sum            'C94 H100 Cu4 I4 N6 O10.50'
_chemical_formula_weight         2243.55
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.7043(2)
_cell_length_b                   21.7043(2)
_cell_length_c                   41.2270(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19421.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12304
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      70.6680
_cell_measurement_theta_min      2.8860
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    11.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8944
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            26960
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.668
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    100.00 132.00   0.50    2.00    --   42.30  19.00 -60.00   64
  2  ω     81.00 112.00   0.50    2.00    --   42.30  77.00 -60.00   62
  3  ω     65.00  90.00   0.50    2.00    --   42.30  19.00 -60.00   50
  4  ω     -9.00  39.00   0.50    2.00    --   42.30  19.00 -60.00   96
  5  ω     92.00 127.00   0.50    2.00    --   42.30  77.00 -30.00   70
  6  ω    132.00 191.00   0.50    3.00    --  101.60  82.00 150.00  118
  7  ω    116.00 158.00   0.50    3.00    --  101.60  77.00  90.00   84
  8  ω     58.00 185.00   0.50    3.00    --  101.60  38.00   0.00  254
  9  ω     82.00 110.00   0.50    3.00    --  101.60  77.00  90.00   56
 10  ω    128.00 187.00   0.50    3.00    --  101.60  64.00-150.00  118
 11  ω     78.00 104.00   0.50    3.00    --  101.60  64.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416717000
_diffrn_orient_matrix_UB_12      -0.0533857000
_diffrn_orient_matrix_UB_13      0.0111569000
_diffrn_orient_matrix_UB_21      -0.0072839000
_diffrn_orient_matrix_UB_22      -0.0309141000
_diffrn_orient_matrix_UB_23      -0.0334008000
_diffrn_orient_matrix_UB_31      0.0570594000
_diffrn_orient_matrix_UB_32      0.0350653000
_diffrn_orient_matrix_UB_33      -0.0124486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.631
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                12321
_reflns_number_total             14932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.164(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         14932
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+35.4730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.836(8)
 0.164(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1C-C7C = O1C-C1C = O2C-C3C = O2C-C8C = O1B-C7B = O1B-C1B = O2B-C3B = O2B-C8B
 = O1A-C7A = O1A-C1A = O2A-C5A = O2A-C8A
 1.42 with sigma of 0.02
 O2B-C8B
 1.54 with sigma of 0.01
 O2C-C8C = O1C-C7C
 1.54 with sigma of 0.01
 O1C-C7C = O1C-C1C
 1.4 with sigma of 0.01
 O1B-C7B
 1.54 with sigma of 0.01
 O2B-C3B = O1B-C7B
 1.38 with sigma of 0.01
 O1B-C1B
 1.38 with sigma of 0.01
 C1A-O1A = C1A-C6A = C1A-C2A
 1.38 with sigma of 0.01
 H8AC-H6A
 2.2 with sigma of 0.02
 C7C-C1C
 2.6 with sigma of 0.01
 C3C-C8C
 2.4 with sigma of 0.01
 O1C-C7C \\sim O2C-C8C
 with sigma of 0.02
 O1B-C2B \\sim O1B-C6B
 with sigma of 0.02
4. Restrained planarity
 C1C, C2C, C3C, O1C, C6C, C7C
 with sigma of 0.07
 O2B, C3B, C4B, C5B, C6B, C1B, O1B, C2B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(O2C) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C4C)
\\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C1C) \\sim Ueq,
Uanis(C6C) \\sim Ueq, Uanis(O1C) \\sim Ueq, Uanis(C7C) \\sim Ueq, : with sigma
of 0.007 and sigma for terminal atoms of 0.014
Uanis(O1C) \\sim Ueq, Uanis(C7C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8B) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C3B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(C4B) \\sim Ueq, : with sigma
of 0.007 and sigma for terminal atoms of 0.014
Uanis(C8B) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C4B) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(C7B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C8B, O1B, C1B, C7B, C2B, C6B, C3B, C5B, C4B, O2B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8C, O2C, C3C, C2C, C4C, C1C, C5C, C6C, O1C, C7C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5C, O2C, C3C, C8C, C2C, C4C, C1C, C6C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6C, O2C, C3C, C8C, C2C, C4C, C1C, C5C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4C, O2C, C8C, C3C, C2C, C5C, H4C, C1C, H2C, C6C, H5C, O1C, H6C, C7C, H7CA,
 H7CB, H7CC
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C4C, O2C, C8C, C3C, H8CA, H8CB, H8CC, C2C, C5C, H4C, C1C, H2C, C6C, H5C, O1C,
 H6C, C7C, H7CA, H7CB, H7CC
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C3B, O2B, C8B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C7B, O1B, C1B, H7BA, H7BB, H7BC, C2B, C6B, C3B, C5B, H6B, O2B, C4B, H5B, C8B,
 H4B, H8BA, H8BB, H8BC
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C7B, O1B, C1B, H7BA, H7BB, H7BC, C2B, C6B, C3B, H2B, C5B, H6B, O2B, C4B, H5B,
 C8B, H4B, H8BA, H8BB, H8BC
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C2C, C3C, C4C, C5C, C6C, C1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C7A, O2A, C5A, C8A, C6A, C4A, H8AA, H8AB, H8AC, C1A, H6A, C3A, H4A, O1A, C2A,
 H3A, H2A, H7AA, H7AB, H7AC
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
7. Others
 Fixed Sof: O2C(0.5) C8C(0.5) H8CA(0.5) H8CB(0.5) H8CC(0.5) C1C(0.5) C6C(0.5)
 H6C(0.5) C5C(0.5) H5C(0.5) C4C(0.5) H4C(0.5) C3C(0.5) C2C(0.5) H2C(0.5)
 O1C(0.5) C7C(0.5) H7CA(0.5) H7CB(0.5) H7CC(0.5) O1B(0.5) C7B(0.5) H7BA(0.5)
 H7BB(0.5) H7BC(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) O2B(0.5) C5B(0.5)
 H5B(0.5) C4B(0.5) H4B(0.5) C3B(0.5) C2B(0.5) H2B(0.5) C1B(0.5) C6B(0.5)
 H6B(0.5)
8.a Me refined with riding coordinates:
 C8C(H8CA,H8CB,H8CC), C7C(H7CA,H7CB,H7CC), C8B(H8BA,H8BB,H8BC)
8.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C4(H4), C43(H43), C19(H19), C45(H45), C5(H5), C26(H26), C13(H13),
 C17(H17), C36(H36), C51(H51), C2(H2), C1(H1), C52(H52), C25(H25), C23(H23),
 C35(H35), C16(H16), C49(H49), C50(H50), C30(H30), C39(H39), C9(H9), C24(H24),
 C10(H10), C28(H28), C3A(H3A), C6A(H6A), C2A(H2A), C4A(H4A), C6C(H6C), C5C(H5C),
  C4C(H4C), C2C(H2C), C5B(H5B), C4B(H4B), C2B(H2B), C6B(H6B), C31(H31), C27(H27)
8.c Fitted hexagon refined as free rotating group:
 C1C(C6C,C5C,C4C,C3C,C2C), C5B(C4B,C3B,C2B,C1B,C6B)
8.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I3 I 1.18591(4) 0.75778(4) 0.79415(2) 0.0590(2) Uani 1 1 d . . . . .
I2 I 0.97859(4) 0.78624(4) 0.78741(2) 0.0579(2) Uani 1 1 d . . . . .
I4 I 1.10696(4) 0.86810(4) 0.71174(2) 0.0582(2) Uani 1 1 d . . . . .
I1 I 1.07907(4) 0.66105(4) 0.71622(2) 0.0634(2) Uani 1 1 d . . . . .
Cu1 Cu 1.03009(9) 0.77555(10) 0.72742(5) 0.0591(5) Uani 1 1 d . . . . .
Cu3 Cu 1.15146(9) 0.75626(10) 0.73171(5) 0.0591(5) Uani 1 1 d . . . . .
Cu4 Cu 1.09457(10) 0.83071(9) 0.77119(4) 0.0574(5) Uani 1 1 d . . . . .
Cu2 Cu 1.07366(10) 0.71093(9) 0.77412(5) 0.0603(5) Uani 1 1 d . . . . .
C41 C 0.5874(6) 0.7167(6) 0.4645(3) 0.053(3) Uani 1 1 d . . . . .
N4 N 0.5844(6) 0.7680(5) 0.4849(2) 0.058(3) Uani 1 1 d . . . . .
C42 C 0.5892(7) 0.6568(7) 0.4714(3) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.590305 0.643277 0.492847 0.079 Uiso 1 1 calc R U . . .
N1 N 0.9608(5) 0.7719(8) 0.6944(3) 0.077(4) Uani 1 1 d . . . . .
C4 C 0.8542(6) 0.7676(7) 0.6813(3) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.813406 0.767309 0.688188 0.074 Uiso 1 1 calc R U . . .
N2 N 0.2234(5) 0.7451(7) 0.7014(3) 0.069(3) Uani 1 1 d . . . . .
C14 C 0.5572(6) 0.7580(5) 0.5695(3) 0.049(3) Uani 1 1 d . . . . .
N6 N 0.5918(5) 0.4025(5) 0.3014(3) 0.059(3) Uani 1 1 d . . . . .
C43 C 0.5895(7) 0.6149(7) 0.4458(4) 0.071(4) Uani 1 1 d . . . . .
H43 H 0.592647 0.572988 0.450332 0.085 Uiso 1 1 calc R U . . .
N3 N 0.5863(5) 0.7662(5) 0.5176(2) 0.054(3) Uani 1 1 d . . . . .
C37 C 0.5809(6) 0.8231(5) 0.4664(3) 0.050(3) Uani 1 1 d . . . . .
C40 C 0.5818(5) 0.7381(6) 0.4320(3) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.5143(6) 0.7544(5) 0.5949(3) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.526938 0.755884 0.616425 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5842(6) 0.6957(7) 0.4066(3) 0.058(3) Uani 1 1 d . . . . .
H45 H 0.585140 0.709220 0.385166 0.069 Uiso 1 1 calc R U . . .
C44 C 0.5852(7) 0.6341(8) 0.4135(4) 0.071(4) Uani 1 1 d . . . . .
C5 C 0.9009(5) 0.7700(8) 0.7040(3) 0.068(4) Uani 1 1 d . . . . .
H5 H 0.891267 0.770409 0.725967 0.081 Uiso 1 1 calc R U . . .
C3 C 0.8669(7) 0.7656(6) 0.6492(4) 0.068(4) Uani 1 1 d . . . . .
C26 C 0.3294(7) 0.7362(8) 0.6894(3) 0.074(4) Uani 1 1 d . . . . .
H26 H 0.369307 0.733544 0.697446 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6676(7) 0.7686(7) 0.5913(3) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.657431 0.768324 0.613235 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5746(6) 1.0002(7) 0.3772(4) 0.066(4) Uani 1 1 d . . . . .
C38 C 0.5799(6) 0.8059(6) 0.4335(3) 0.048(3) Uani 1 1 d . . . . .
C17 C 0.4335(6) 0.7505(7) 0.5538(4) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.391802 0.747122 0.548986 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7250(7) 0.7718(7) 0.5826(4) 0.069(4) Uani 1 1 d . . . . .
C47 C 0.5854(8) 0.5478(7) 0.3704(4) 0.072(4) Uani 1 1 d . . . . .
C36 C 0.5791(6) 0.8838(6) 0.4765(3) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.579277 0.893844 0.498452 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4516(6) 0.7487(6) 0.5867(3) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.6234(7) 0.7656(5) 0.5693(3) 0.052(3) Uani 1 1 d . . . . .
C51 C 0.5919(7) 0.3914(7) 0.3339(3) 0.065(3) Uani 1 1 d . . . . .
H51 H 0.594530 0.350752 0.340854 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9299(9) 0.7725(8) 0.6397(4) 0.083(5) Uani 1 1 d . . . . .
H2 H 0.940660 0.777145 0.617959 0.099 Uiso 1 1 calc R U . . .
C1 C 0.9710(7) 0.7720(7) 0.6618(4) 0.065(4) Uani 1 1 d . . . . .
H1 H 1.011842 0.771800 0.655071 0.078 Uiso 1 1 calc R U . . .
C52 C 0.5883(8) 0.4378(7) 0.3576(3) 0.073(4) Uani 1 1 d . . . . .
H52 H 0.585966 0.427791 0.379494 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5702(6) 1.0488(7) 0.3537(3) 0.059(3) Uani 1 1 d . . . . .
O2A O 0.4352(6) 0.6475(7) 0.4270(4) 0.116(4) Uani 1 1 d D . . . .
C48 C 0.5884(7) 0.4986(6) 0.3478(3) 0.060(3) Uani 1 1 d . . . . .
C25 C 0.2815(7) 0.7368(8) 0.7090(4) 0.075(4) Uani 1 1 d . . . . .
H25 H 0.289835 0.730683 0.730870 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2601(8) 0.7468(12) 0.6463(4) 0.097(6) Uani 1 1 d . . . . .
H23 H 0.251074 0.750328 0.624328 0.117 Uiso 1 1 calc R U . . .
C22 C 0.3184(7) 0.7398(7) 0.6559(4) 0.067(4) Uani 1 1 d . . . . .
C7 C 0.7772(9) 0.7675(8) 0.6054(5) 0.089(6) Uani 1 1 d . . . . .
C6 C 0.8194(7) 0.7691(8) 0.6251(4) 0.074(4) Uani 1 1 d . . . . .
C35 C 0.5770(7) 0.9294(6) 0.4529(4) 0.065(3) Uani 1 1 d . . . . .
H35 H 0.576533 0.970496 0.459225 0.078 Uiso 1 1 calc R U . . .
C33 C 0.5728(6) 0.9613(6) 0.3965(4) 0.059(3) Uani 1 1 d . . . . .
C16 C 0.4726(6) 0.7567(7) 0.5297(4) 0.066(4) Uani 1 1 d . . . . .
H16 H 0.458522 0.758011 0.508414 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5383(6) 0.7614(6) 0.5367(3) 0.055(3) Uani 1 1 d . . . . .
C46 C 0.5886(8) 0.5880(6) 0.3904(3) 0.064(3) Uani 1 1 d . . . . .
C49 C 0.5830(7) 0.5087(7) 0.3128(3) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.576946 0.548072 0.304475 0.077 Uiso 1 1 calc R U . . .
C50 C 0.5868(6) 0.4610(6) 0.2935(3) 0.058(3) Uani 1 1 d . . . . .
H50 H 0.585959 0.469543 0.271349 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5729(7) 1.0375(7) 0.3214(5) 0.076(5) Uani 1 1 d . . . . .
H30 H 0.575408 0.996825 0.314379 0.091 Uiso 1 1 calc R U . . .
C20 C 0.4077(7) 0.7463(8) 0.6116(4) 0.073(4) Uani 1 1 d . . . . .
C39 C 0.5785(7) 0.8515(6) 0.4097(4) 0.062(3) Uani 1 1 d . . . . .
H39 H 0.579336 0.842380 0.387640 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7448(7) 0.7726(7) 0.5487(4) 0.068(4) Uani 1 1 d . . . . .
H9 H 0.786361 0.774566 0.543226 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2137(8) 0.7488(10) 0.6686(4) 0.086(5) Uani 1 1 d . . . . .
H24 H 0.173388 0.752940 0.661222 0.103 Uiso 1 1 calc R U . . .
C21 C 0.3713(9) 0.7433(9) 0.6324(4) 0.084(5) Uani 1 1 d . . . . .
C11 C 0.6397(7) 0.7673(6) 0.5357(3) 0.056(3) Uani 1 1 d . . . . .
C10 C 0.6983(6) 0.7703(8) 0.5245(4) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.707400 0.770869 0.502419 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5756(6) 0.9163(6) 0.4222(3) 0.059(3) Uani 1 1 d . . . . .
C28 C 0.5622(10) 1.1091(6) 0.3609(4) 0.083(5) Uani 1 1 d . . . . .
H28 H 0.556269 1.120151 0.382473 0.099 Uiso 1 1 calc R U . . .
O1A O 0.3214(8) 0.6571(7) 0.5261(4) 0.137(6) Uani 1 1 d D . . . .
C5A C 0.4165(9) 0.6222(10) 0.4572(5) 0.101(4) Uani 1 1 d D . . . .
C8A C 0.4203(8) 0.7106(9) 0.4215(7) 0.110(6) Uani 1 1 d D . . . .
H8AA H 0.436235 0.723239 0.400819 0.165 Uiso 1 1 calc R U . . .
H8AB H 0.438227 0.735473 0.438281 0.165 Uiso 1 1 calc R U . . .
H8AC H 0.376336 0.715644 0.421689 0.165 Uiso 1 1 calc DR U . . .
C3A C 0.4174(14) 0.5363(11) 0.4887(8) 0.132(8) Uani 1 1 d . . . . .
H3A H 0.429197 0.495491 0.491674 0.159 Uiso 1 1 calc R U . . .
C1A C 0.3620(9) 0.6247(7) 0.5060(4) 0.100(5) Uani 1 1 d D . . . .
O2C O 0.896(2) 0.2576(18) 0.5975(11) 0.188(10) Uani 0.5 1 d D U P A -1
C6A C 0.3787(8) 0.6552(9) 0.4781(4) 0.092(4) Uani 1 1 d D . . . .
H6A H 0.365531 0.695099 0.473541 0.110 Uiso 1 1 calc DR U . . .
C2A C 0.3817(11) 0.5656(8) 0.5120(7) 0.120(7) Uani 1 1 d D . . . .
H2A H 0.371277 0.545691 0.531163 0.144 Uiso 1 1 calc R U . . .
C7A C 0.3085(18) 0.6326(14) 0.5590(7) 0.170(11) Uani 1 1 d D U . . .
H7AA H 0.346522 0.621128 0.569204 0.255 Uiso 1 1 calc R U . . .
H7AB H 0.282240 0.597197 0.557291 0.255 Uiso 1 1 calc R U . . .
H7AC H 0.288407 0.663757 0.571696 0.255 Uiso 1 1 calc R U . . .
C4A C 0.4357(12) 0.5682(12) 0.4606(9) 0.135(8) Uani 1 1 d . . . . .
H4A H 0.460960 0.549867 0.445142 0.162 Uiso 1 1 calc R U . . .
C8C C 0.896(4) 0.236(2) 0.6323(14) 0.202(16) Uani 0.5 1 d D U P A -1
H8CA H 0.904968 0.192837 0.633053 0.304 Uiso 0.5 1 calc R U P A -1
H8CB H 0.927038 0.258280 0.644185 0.304 Uiso 0.5 1 calc R U P A -1
H8CC H 0.856443 0.243667 0.641840 0.304 Uiso 0.5 1 calc R U P A -1
C1C C 0.8637(14) 0.383(2) 0.5487(9) 0.182(10) Uani 0.5 1 d DG U P A -1
C6C C 0.8471(17) 0.4328(17) 0.5678(13) 0.185(11) Uani 0.5 1 d G U P A -1
H6C H 0.835285 0.469632 0.558100 0.222 Uiso 0.5 1 calc R U P A -1
C5C C 0.848(2) 0.4279(19) 0.6014(13) 0.191(11) Uani 0.5 1 d G U P A -1
H5C H 0.837058 0.461380 0.614198 0.229 Uiso 0.5 1 calc R U P A -1
C4C C 0.8658(19) 0.373(2) 0.6159(8) 0.185(11) Uani 0.5 1 d G U P A -1
H4C H 0.866536 0.369510 0.638419 0.222 Uiso 0.5 1 calc R U P A -1
C3C C 0.8824(19) 0.3227(18) 0.5968(12) 0.182(10) Uani 0.5 1 d DG U P A -1
C2C C 0.8814(18) 0.3277(19) 0.5632(11) 0.178(10) Uani 0.5 1 d G U P A -1
H2C H 0.892469 0.294144 0.550444 0.214 Uiso 0.5 1 calc R U P A -1
O1C O 0.8621(18) 0.3874(18) 0.5148(9) 0.186(10) Uani 0.5 1 d D U P A -1
C7C C 0.848(3) 0.441(3) 0.4945(13) 0.199(18) Uani 0.5 1 d D U P A -1
H7CA H 0.850474 0.429989 0.472061 0.299 Uiso 0.5 1 calc R U P A -1
H7CB H 0.806728 0.455228 0.499245 0.299 Uiso 0.5 1 calc R U P A -1
H7CC H 0.876565 0.473658 0.499056 0.299 Uiso 0.5 1 calc R U P A -1
O1B O 0.9065(10) 0.8434(10) 0.5472(6) 0.098(5) Uani 0.5 1 d D U P . .
C7B C 0.8640(17) 0.8926(16) 0.5551(13) 0.110(10) Uani 0.5 1 d D U P . .
H7BA H 0.850476 0.912203 0.535497 0.165 Uiso 0.5 1 calc R U P . .
H7BB H 0.884337 0.922317 0.568661 0.165 Uiso 0.5 1 calc R U P . .
H7BC H 0.829139 0.875929 0.566401 0.165 Uiso 0.5 1 calc R U P . .
C8B C 1.074(3) 0.747(3) 0.4786(16) 0.162(15) Uani 0.5 1 d D U P . .
H8BA H 1.103345 0.725490 0.465098 0.243 Uiso 0.5 1 calc R U P . .
H8BB H 1.096269 0.768131 0.495563 0.243 Uiso 0.5 1 calc R U P . .
H8BC H 1.046137 0.718164 0.487988 0.243 Uiso 0.5 1 calc R U P . .
O2B O 1.0392(14) 0.7936(16) 0.4583(10) 0.155(9) Uani 0.5 1 d D U P . .
C5B C 0.9269(16) 0.9189(15) 0.4684(7) 0.147(8) Uani 0.5 1 d G U P . .
H5B H 0.911444 0.952105 0.456676 0.176 Uiso 0.5 1 calc R U P . .
C4B C 0.9711(16) 0.8807(17) 0.4546(6) 0.146(9) Uani 0.5 1 d G U P . .
H4B H 0.985246 0.888295 0.433684 0.175 Uiso 0.5 1 calc R U P . .
C3B C 0.9943(11) 0.8311(14) 0.4721(7) 0.141(8) Uani 0.5 1 d DG U P . .
C2B C 0.9732(11) 0.8197(11) 0.5034(7) 0.130(8) Uani 0.5 1 d DG U P . .
H2B H 0.988714 0.786494 0.515075 0.156 Uiso 0.5 1 calc R U P . .
C1B C 0.9290(12) 0.8579(11) 0.5171(6) 0.117(7) Uani 0.5 1 d DG U P . .
C6B C 0.9059(13) 0.9075(12) 0.4997(7) 0.135(8) Uani 0.5 1 d DG U P . .
H6B H 0.876277 0.933109 0.508869 0.162 Uiso 0.5 1 calc R U P . .
C31 C 0.5721(7) 1.0836(6) 0.2987(4) 0.064(3) Uani 1 1 d . . . . .
H31 H 0.575504 1.072833 0.276987 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5624(7) 1.1567(6) 0.3369(3) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.559593 1.197809 0.343022 0.071 Uiso 1 1 calc R U . . .
N5 N 0.5667(5) 1.1416(6) 0.3060(3) 0.062(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu3 2.681(2) . ?
I3 Cu4 2.708(2) . ?
I3 Cu2 2.766(2) . ?
I2 Cu1 2.724(2) . ?
I2 Cu4 2.778(2) . ?
I2 Cu2 2.689(2) . ?
I4 Cu1 2.690(2) . ?
I4 Cu3 2.739(2) . ?
I4 Cu4 2.596(2) . ?
I1 Cu1 2.742(2) . ?
I1 Cu3 2.673(2) . ?
I1 Cu2 2.624(2) . ?
Cu1 Cu3 2.673(3) . ?
Cu1 Cu4 2.579(3) . ?
Cu1 Cu2 2.563(3) . ?
Cu1 N1 2.030(12) . ?
Cu3 Cu4 2.605(3) . ?
Cu3 Cu2 2.622(3) . ?
Cu3 N2 2.016(11) 1_655 ?
Cu4 Cu2 2.642(3) . ?
Cu4 N6 1.996(11) 5 ?
Cu2 N5 2.004(11) 5_545 ?
C41 N4 1.400(16) . ?
C41 C42 1.332(19) . ?
C41 C40 1.421(18) . ?
N4 N3 1.350(12) . ?
N4 C37 1.420(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.39(2) . ?
N1 C5 1.359(17) . ?
N1 C1 1.361(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(19) . ?
C4 C3 1.35(2) . ?
N2 C25 1.310(18) . ?
N2 C24 1.37(2) . ?
C14 C19 1.403(17) . ?
C14 C12 1.45(2) . ?
C14 C15 1.415(18) . ?
N6 C51 1.360(19) . ?
N6 C50 1.318(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.40(2) . ?
N3 C15 1.309(17) . ?
N3 C11 1.376(17) . ?
C37 C38 1.410(17) . ?
C37 C36 1.382(18) . ?
C40 C45 1.397(19) . ?
C40 C38 1.474(18) . ?
C19 H19 0.9300 . ?
C19 C18 1.408(18) . ?
C45 H45 0.9300 . ?
C45 C44 1.37(2) . ?
C44 C46 1.38(2) . ?
C5 H5 0.9300 . ?
C3 C2 1.43(2) . ?
C3 C6 1.44(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.32(2) . ?
C26 C22 1.40(2) . ?
C13 H13 0.9300 . ?
C13 C8 1.30(2) . ?
C13 C12 1.322(19) . ?
C32 C29 1.436(19) . ?
C32 C33 1.16(2) . ?
C38 C39 1.394(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(19) . ?
C17 C16 1.31(2) . ?
C8 C7 1.47(2) . ?
C8 C9 1.46(2) . ?
C47 C48 1.42(2) . ?
C47 C46 1.20(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.39(2) . ?
C18 C20 1.400(19) . ?
C12 C11 1.431(15) . ?
C51 H51 0.9300 . ?
C51 C52 1.405(19) . ?
C2 H2 0.9300 . ?
C2 C1 1.28(2) . ?
C1 H1 0.9300 . ?
C52 H52 0.9300 . ?
C52 C48 1.38(2) . ?
C29 C30 1.36(2) . ?
C29 C28 1.35(2) . ?
O2A C5A 1.42(2) . ?
O2A C8A 1.425(18) . ?
C48 C49 1.464(19) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.33(2) . ?
C23 C24 1.37(2) . ?
C22 C21 1.51(2) . ?
C7 C6 1.22(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.30(2) . ?
C33 C34 1.44(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.458(19) . ?
C49 H49 0.9300 . ?
C49 C50 1.31(2) . ?
C50 H50 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.37(2) . ?
C20 C21 1.17(2) . ?
C39 H39 0.9300 . ?
C39 C34 1.50(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.42(2) . ?
C24 H24 0.9300 . ?
C11 C10 1.35(2) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.430(19) . ?
O1A C1A 1.399(11) . ?
O1A C7A 1.48(2) . ?
C5A C6A 1.39(3) . ?
C5A C4A 1.25(3) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.39(4) . ?
C3A C4A 1.41(4) . ?
C1A C6A 1.376(12) . ?
C1A C2A 1.374(12) . ?
O2C C8C 1.507(11) . ?
O2C C3C 1.44(2) . ?
C6A H6A 0.9300 . ?
C2A H2A 0.9300 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C4A H4A 0.9300 . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C1C C6C 1.3900 . ?
C1C C2C 1.3900 . ?
C1C O1C 1.401(12) . ?
C6C H6C 0.9300 . ?
C6C C5C 1.3900 . ?
C5C H5C 0.9300 . ?
C5C C4C 1.3900 . ?
C4C H4C 0.9300 . ?
C4C C3C 1.3900 . ?
C3C C2C 1.3900 . ?
C2C H2C 0.9300 . ?
O1C C7C 1.471(8) . ?
C7C H7CA 0.9600 . ?
C7C H7CB 0.9600 . ?
C7C H7CC 0.9600 . ?
O1B C7B 1.447(9) . ?
O1B C1B 1.370(11) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8B O2B 1.519(12) . ?
O2B C3B 1.392(11) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.3900 . ?
C5B C6B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.3900 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C1B 1.3900 . ?
C1B C6B 1.3900 . ?
C6B H6B 0.9300 . ?
C31 H31 0.9300 . ?
C31 N5 1.299(18) . ?
C27 H27 0.9300 . ?
C27 N5 1.318(19) . ?

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 I3 Cu4 57.82(6) . . ?
Cu3 I3 Cu2 57.54(6) . . ?
Cu4 I3 Cu2 57.71(6) . . ?
Cu1 I2 Cu4 55.89(6) . . ?
Cu2 I2 Cu1 56.52(6) . . ?
Cu2 I2 Cu4 57.77(6) . . ?
Cu1 I4 Cu3 58.99(6) . . ?
Cu4 I4 Cu1 58.36(6) . . ?
Cu4 I4 Cu3 58.38(6) . . ?
Cu3 I1 Cu1 59.14(6) . . ?
Cu2 I1 Cu1 57.02(6) . . ?
Cu2 I1 Cu3 59.34(6) . . ?
I2 Cu1 I1 112.90(8) . . ?
I4 Cu1 I2 114.14(7) . . ?
I4 Cu1 I1 113.32(8) . . ?
Cu3 Cu1 I2 110.96(8) . . ?
Cu3 Cu1 I4 61.42(7) . . ?
Cu3 Cu1 I1 59.14(7) . . ?
Cu4 Cu1 I2 63.11(6) . . ?
Cu4 Cu1 I4 58.99(6) . . ?
Cu4 Cu1 I1 109.16(8) . . ?
Cu4 Cu1 Cu3 59.44(8) . . ?
Cu2 Cu1 I2 61.05(6) . . ?
Cu2 Cu1 I4 111.11(9) . . ?
Cu2 Cu1 I1 59.16(7) . . ?
Cu2 Cu1 Cu3 60.07(8) . . ?
Cu2 Cu1 Cu4 61.84(8) . . ?
N1 Cu1 I2 107.9(3) . . ?
N1 Cu1 I4 109.1(5) . . ?
N1 Cu1 I1 98.0(4) . . ?
N1 Cu1 Cu3 140.2(3) . . ?
N1 Cu1 Cu4 152.8(5) . . ?
N1 Cu1 Cu2 139.1(5) . . ?
I3 Cu3 I4 112.08(7) . . ?
I1 Cu3 I3 113.75(8) . . ?
I1 Cu3 I4 113.96(8) . . ?
I1 Cu3 Cu1 61.71(7) . . ?
Cu1 Cu3 I3 109.66(8) . . ?
Cu1 Cu3 I4 59.59(7) . . ?
Cu4 Cu3 I3 61.61(6) . . ?
Cu4 Cu3 I4 58.06(6) . . ?
Cu4 Cu3 I1 110.50(9) . . ?
Cu4 Cu3 Cu1 58.47(8) . . ?
Cu4 Cu3 Cu2 60.71(8) . . ?
Cu2 Cu3 I3 62.86(6) . . ?
Cu2 Cu3 I4 107.81(8) . . ?
Cu2 Cu3 I1 59.39(6) . . ?
Cu2 Cu3 Cu1 57.88(8) . . ?
N2 Cu3 I3 112.4(3) 1_655 . ?
N2 Cu3 I4 101.2(4) 1_655 . ?
N2 Cu3 I1 102.4(4) 1_655 . ?
N2 Cu3 Cu1 137.9(4) 1_655 . ?
N2 Cu3 Cu4 146.1(4) 1_655 . ?
N2 Cu3 Cu2 150.2(4) 1_655 . ?
I3 Cu4 I2 112.10(7) . . ?
I4 Cu4 I3 115.91(8) . . ?
I4 Cu4 I2 115.46(8) . . ?
I4 Cu4 Cu3 63.56(6) . . ?
I4 Cu4 Cu2 111.63(8) . . ?
Cu1 Cu4 I3 111.75(8) . . ?
Cu1 Cu4 I2 61.01(7) . . ?
Cu1 Cu4 I4 62.65(6) . . ?
Cu1 Cu4 Cu3 62.09(8) . . ?
Cu1 Cu4 Cu2 58.79(8) . . ?
Cu3 Cu4 I3 60.58(6) . . ?
Cu3 Cu4 I2 111.38(9) . . ?
Cu3 Cu4 Cu2 59.97(8) . . ?
Cu2 Cu4 I3 62.25(7) . . ?
Cu2 Cu4 I2 59.43(7) . . ?
N6 Cu4 I3 105.1(3) 5 . ?
N6 Cu4 I2 95.4(3) 5 . ?
N6 Cu4 I4 110.4(4) 5 . ?
N6 Cu4 Cu1 141.6(3) 5 . ?
N6 Cu4 Cu3 152.7(3) 5 . ?
N6 Cu4 Cu2 137.2(4) 5 . ?
I2 Cu2 I3 113.05(7) . . ?
I1 Cu2 I3 112.57(8) . . ?
I1 Cu2 I2 118.07(8) . . ?
I1 Cu2 Cu4 110.90(8) . . ?
Cu1 Cu2 I3 110.37(8) . . ?
Cu1 Cu2 I2 62.43(7) . . ?
Cu1 Cu2 I1 63.82(6) . . ?
Cu1 Cu2 Cu3 62.05(8) . . ?
Cu1 Cu2 Cu4 59.37(8) . . ?
Cu3 Cu2 I3 59.60(6) . . ?
Cu3 Cu2 I2 113.70(9) . . ?
Cu3 Cu2 I1 61.27(6) . . ?
Cu3 Cu2 Cu4 59.32(8) . . ?
Cu4 Cu2 I3 60.04(7) . . ?
Cu4 Cu2 I2 62.80(7) . . ?
N5 Cu2 I3 98.4(3) 5_545 . ?
N5 Cu2 I2 105.4(3) 5_545 . ?
N5 Cu2 I1 106.9(4) 5_545 . ?
N5 Cu2 Cu1 151.2(3) 5_545 . ?
N5 Cu2 Cu3 140.2(3) 5_545 . ?
N5 Cu2 Cu4 141.4(4) 5_545 . ?
N4 C41 C40 107.6(10) . . ?
C42 C41 N4 130.4(12) . . ?
C42 C41 C40 121.7(12) . . ?
C41 N4 C37 110.4(10) . . ?
N3 N4 C41 125.3(10) . . ?
N3 N4 C37 124.3(10) . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(14) . . ?
C43 C42 H42 120.9 . . ?
C5 N1 Cu1 121.0(9) . . ?
C5 N1 C1 116.2(12) . . ?
C1 N1 Cu1 122.7(10) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(13) . . ?
C25 N2 Cu3 127.8(10) . 1_455 ?
C25 N2 C24 113.2(13) . . ?
C24 N2 Cu3 119.0(11) . 1_455 ?
C19 C14 C12 131.9(11) . . ?
C19 C14 C15 121.6(12) . . ?
C15 C14 C12 106.1(10) . . ?
C51 N6 Cu4 118.5(10) . 5_444 ?
C50 N6 Cu4 126.8(10) . 5_444 ?
C50 N6 C51 114.6(12) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(14) . . ?
C44 C43 H43 119.1 . . ?
N4 N3 C11 124.5(11) . . ?
C15 N3 N4 125.2(11) . . ?
C15 N3 C11 110.4(10) . . ?
C38 C37 N4 107.2(10) . . ?
C36 C37 N4 130.0(11) . . ?
C36 C37 C38 122.8(11) . . ?
C41 C40 C38 106.9(11) . . ?
C45 C40 C41 119.3(11) . . ?
C45 C40 C38 133.5(11) . . ?
C14 C19 H19 121.0 . . ?
C14 C19 C18 117.9(10) . . ?
C18 C19 H19 121.1 . . ?
C40 C45 H45 120.4 . . ?
C44 C45 C40 119.1(12) . . ?
C44 C45 H45 120.4 . . ?
C45 C44 C43 119.5(14) . . ?
C45 C44 C46 124.3(14) . . ?
C46 C44 C43 115.9(15) . . ?
N1 C5 C4 120.4(13) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C3 C2 117.5(14) . . ?
C4 C3 C6 122.0(14) . . ?
C2 C3 C6 119.3(15) . . ?
C25 C26 H26 121.0 . . ?
C25 C26 C22 118.0(14) . . ?
C22 C26 H26 121.0 . . ?
C8 C13 H13 119.7 . . ?
C8 C13 C12 120.7(13) . . ?
C12 C13 H13 119.7 . . ?
C33 C32 C29 174.3(15) . . ?
C37 C38 C40 107.6(9) . . ?
C39 C38 C37 119.4(12) . . ?
C39 C38 C40 133.0(12) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.4(12) . . ?
C13 C8 C7 124.0(16) . . ?
C13 C8 C9 123.1(13) . . ?
C9 C8 C7 112.5(15) . . ?
C46 C47 C48 173.7(18) . . ?
C37 C36 H36 121.0 . . ?
C37 C36 C35 117.9(12) . . ?
C35 C36 H36 121.0 . . ?
C19 C18 C17 119.7(11) . . ?
C20 C18 C19 119.2(12) . . ?
C20 C18 C17 121.0(13) . . ?
C13 C12 C14 136.3(11) . . ?
C13 C12 C11 119.0(13) . . ?
C11 C12 C14 104.6(11) . . ?
N6 C51 H51 118.0 . . ?
N6 C51 C52 123.9(14) . . ?
C52 C51 H51 118.0 . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 117.9(16) . . ?
C1 C2 H2 121.0 . . ?
N1 C1 H1 116.8 . . ?
C2 C1 N1 126.4(15) . . ?
C2 C1 H1 116.8 . . ?
C51 C52 H52 120.6 . . ?
C48 C52 C51 118.8(13) . . ?
C48 C52 H52 120.6 . . ?
C30 C29 C32 121.8(14) . . ?
C28 C29 C32 124.9(14) . . ?
C28 C29 C30 113.3(13) . . ?
C5A O2A C8A 116.5(18) . . ?
C47 C48 C49 122.1(13) . . ?
C52 C48 C47 121.7(13) . . ?
C52 C48 C49 115.6(12) . . ?
N2 C25 C26 127.8(15) . . ?
N2 C25 H25 116.1 . . ?
C26 C25 H25 116.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(15) . . ?
C24 C23 H23 119.9 . . ?
C26 C22 C21 120.4(14) . . ?
C23 C22 C26 117.4(14) . . ?
C23 C22 C21 121.8(15) . . ?
C6 C7 C8 174.4(19) . . ?
C7 C6 C3 174.7(19) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 C36 122.0(13) . . ?
C34 C35 H35 119.0 . . ?
C32 C33 C34 174.2(15) . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.3(14) . . ?
C15 C16 H16 120.3 . . ?
C14 C15 C16 117.9(12) . . ?
N3 C15 C14 110.3(11) . . ?
N3 C15 C16 131.8(12) . . ?
C47 C46 C44 173.7(18) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 C48 118.5(14) . . ?
C50 C49 H49 120.8 . . ?
N6 C50 H50 116.0 . . ?
C49 C50 N6 128.0(14) . . ?
C49 C50 H50 116.0 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.5(15) . . ?
C31 C30 H30 118.8 . . ?
C21 C20 C18 179(2) . . ?
C38 C39 H39 122.4 . . ?
C38 C39 C34 115.2(13) . . ?
C34 C39 H39 122.4 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(14) . . ?
C10 C9 H9 121.2 . . ?
N2 C24 H24 118.4 . . ?
C23 C24 N2 123.2(16) . . ?
C23 C24 H24 118.4 . . ?
C20 C21 C22 172.7(18) . . ?
N3 C11 C12 108.3(12) . . ?
C10 C11 N3 127.3(12) . . ?
C10 C11 C12 124.3(13) . . ?
C9 C10 H10 122.3 . . ?
C11 C10 C9 115.4(14) . . ?
C11 C10 H10 122.3 . . ?
C35 C34 C33 124.7(14) . . ?
C35 C34 C39 122.6(13) . . ?
C33 C34 C39 112.7(12) . . ?
C29 C28 H28 118.4 . . ?
C29 C28 C27 123.2(14) . . ?
C27 C28 H28 118.4 . . ?
C1A O1A C7A 118.7(19) . . ?
C6A C5A O2A 120.9(18) . . ?
C4A C5A O2A 111(2) . . ?
C4A C5A C6A 128(2) . . ?
O2A C8A H8AA 109.5 . . ?
O2A C8A H8AB 109.5 . . ?
O2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120(2) . . ?
C4A C3A H3A 120.0 . . ?
C6A C1A O1A 114.8(15) . . ?
C2A C1A O1A 124.0(19) . . ?
C2A C1A C6A 121.1(19) . . ?
C3C O2C C8C 108.8(17) . . ?
C5A C6A H6A 122.4 . . ?
C1A C6A C5A 115.2(17) . . ?
C1A C6A H6A 122.4 . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A C3A 119(2) . . ?
C1A C2A H2A 120.7 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C4A C3A 117(3) . . ?
C5A C4A H4A 121.4 . . ?
C3A C4A H4A 121.4 . . ?
O2C C8C H8CA 109.5 . . ?
O2C C8C H8CB 109.5 . . ?
O2C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C6C C1C C2C 120.0 . . ?
C6C C1C O1C 120(4) . . ?
C2C C1C O1C 120(4) . . ?
C1C C6C H6C 120.0 . . ?
C1C C6C C5C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C3C O2C 144(4) . . ?
C4C C3C C2C 120.0 . . ?
C2C C3C O2C 96(4) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C1C O1C C7C 129.0(17) . . ?
O1C C7C H7CA 109.5 . . ?
O1C C7C H7CB 109.5 . . ?
O1C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C1B O1B C7B 105(3) . . ?
O1B C7B H7BA 109.5 . . ?
O1B C7B H7BB 109.5 . . ?
O1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O2B C8B H8BA 109.5 . . ?
O2B C8B H8BB 109.5 . . ?
O2B C8B H8BC 109.5 . . ?
C3B O2B C8B 121(4) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B O2B 120(3) . . ?
C4B C3B C2B 120.0 . . ?
C2B C3B O2B 120(3) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
O1B C1B C2B 118.6(10) . . ?
O1B C1B C6B 121.3(10) . . ?
C2B C1B C6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C30 C31 H31 118.2 . . ?
N5 C31 C30 123.5(15) . . ?
N5 C31 H31 118.2 . . ?
C28 C27 H27 120.4 . . ?
N5 C27 C28 119.3(13) . . ?
N5 C27 H27 120.4 . . ?
C31 N5 Cu2 124.7(11) . 5_454 ?
C31 N5 C27 118.0(13) . . ?
C27 N5 Cu2 116.9(10) . 5_454 ?

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 N1 C5 C4 180.0(12) . . . . ?
Cu1 N1 C1 C2 -176.8(14) . . . . ?
Cu3 N2 C25 C26 -171.9(15) 1_455 . . . ?
Cu3 N2 C24 C23 174.6(17) 1_455 . . . ?
Cu4 N6 C51 C52 -178.1(13) 5_444 . . . ?
Cu4 N6 C50 C49 177.6(11) 5_444 . . . ?
C41 N4 N3 C15 -90.2(17) . . . . ?
C41 N4 N3 C11 87.8(18) . . . . ?
C41 N4 C37 C38 1.7(15) . . . . ?
C41 N4 C37 C36 -177.9(14) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C41 C40 C45 C44 7.0(19) . . . . ?
C41 C40 C38 C37 -3.2(14) . . . . ?
C41 C40 C38 C39 175.6(14) . . . . ?
N4 C41 C42 C43 177.3(14) . . . . ?
N4 C41 C40 C45 179.1(11) . . . . ?
N4 C41 C40 C38 4.2(14) . . . . ?
N4 N3 C15 C14 177.3(11) . . . . ?
N4 N3 C15 C16 0(2) . . . . ?
N4 N3 C11 C12 179.2(11) . . . . ?
N4 N3 C11 C10 0(2) . . . . ?
N4 C37 C38 C40 1.0(14) . . . . ?
N4 C37 C38 C39 -178.0(12) . . . . ?
N4 C37 C36 C35 178.7(13) . . . . ?
C42 C41 N4 N3 4(2) . . . . ?
C42 C41 N4 C37 -177.8(15) . . . . ?
C42 C41 C40 C45 -6(2) . . . . ?
C42 C41 C40 C38 178.9(13) . . . . ?
C42 C43 C44 C45 4(2) . . . . ?
C42 C43 C44 C46 177.5(15) . . . . ?
C4 C3 C2 C1 9(2) . . . . ?
C14 C19 C18 C17 -3.9(19) . . . . ?
C14 C19 C18 C20 -178.7(13) . . . . ?
C14 C12 C11 N3 4.8(14) . . . . ?
C14 C12 C11 C10 -175.9(13) . . . . ?
N6 C51 C52 C48 -4(3) . . . . ?
N3 N4 C37 C38 179.9(12) . . . . ?
N3 N4 C37 C36 0(2) . . . . ?
N3 C11 C10 C9 178.3(13) . . . . ?
C37 N4 N3 C15 92.0(18) . . . . ?
C37 N4 N3 C11 -90.1(16) . . . . ?
C37 C38 C39 C34 -2.4(19) . . . . ?
C37 C36 C35 C34 1(2) . . . . ?
C40 C41 N4 N3 178.1(12) . . . . ?
C40 C41 N4 C37 -3.8(15) . . . . ?
C40 C41 C42 C43 4(2) . . . . ?
C40 C45 C44 C43 -6(2) . . . . ?
C40 C45 C44 C46 -179.0(14) . . . . ?
C40 C38 C39 C34 178.9(13) . . . . ?
C19 C14 C12 C13 5(3) . . . . ?
C19 C14 C12 C11 -178.4(12) . . . . ?
C19 C14 C15 N3 178.0(11) . . . . ?
C19 C14 C15 C16 -4.3(18) . . . . ?
C45 C40 C38 C37 -177.1(13) . . . . ?
C45 C40 C38 C39 2(2) . . . . ?
C5 N1 C1 C2 2(3) . . . . ?
C5 C4 C3 C2 -6(2) . . . . ?
C5 C4 C3 C6 -173.7(15) . . . . ?
C3 C4 C5 N1 2(3) . . . . ?
C3 C2 C1 N1 -7(3) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C13 C12 C11 N3 -177.6(12) . . . . ?
C13 C12 C11 C10 2(2) . . . . ?
C32 C29 C30 C31 -176.4(14) . . . . ?
C32 C29 C28 C27 175.4(15) . . . . ?
C38 C37 C36 C35 -1(2) . . . . ?
C38 C40 C45 C44 -179.7(13) . . . . ?
C38 C39 C34 C35 3(2) . . . . ?
C38 C39 C34 C33 -178.7(12) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C17 C16 C15 N3 178.1(14) . . . . ?
C8 C13 C12 C14 175.3(15) . . . . ?
C8 C13 C12 C11 -1(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C47 C48 C49 C50 179.3(14) . . . . ?
C36 C37 C38 C40 -179.4(12) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C36 C35 C34 C33 179.5(13) . . . . ?
C36 C35 C34 C39 -2(2) . . . . ?
C18 C17 C16 C15 1(2) . . . . ?
C12 C14 C19 C18 178.1(12) . . . . ?
C12 C14 C15 N3 4.0(14) . . . . ?
C12 C14 C15 C16 -178.4(11) . . . . ?
C12 C13 C8 C7 -172.1(15) . . . . ?
C12 C13 C8 C9 0(2) . . . . ?
C12 C11 C10 C9 -1(2) . . . . ?
C51 N6 C50 C49 1(2) . . . . ?
C51 C52 C48 C47 -179.4(15) . . . . ?
C51 C52 C48 C49 9(2) . . . . ?
C1 N1 C5 C4 1(3) . . . . ?
C52 C48 C49 C50 -9(2) . . . . ?
C29 C30 C31 N5 -2(2) . . . . ?
C29 C28 C27 N5 4(3) . . . . ?
O2A C5A C6A C1A 177.6(17) . . . . ?
O2A C5A C4A C3A -176(2) . . . . ?
C48 C49 C50 N6 4(2) . . . . ?
C25 N2 C24 C23 -3(3) . . . . ?
C25 C26 C22 C23 3(3) . . . . ?
C25 C26 C22 C21 176.2(16) . . . . ?
C22 C26 C25 N2 -6(3) . . . . ?
C22 C23 C24 N2 1(4) . . . . ?
C7 C8 C9 C10 173.7(14) . . . . ?
C6 C3 C2 C1 176.7(16) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C16 C17 C18 C20 175.5(15) . . . . ?
C15 C14 C19 C18 5.7(18) . . . . ?
C15 C14 C12 C13 177.8(15) . . . . ?
C15 C14 C12 C11 -5.2(13) . . . . ?
C15 N3 C11 C12 -2.6(14) . . . . ?
C15 N3 C11 C10 178.2(14) . . . . ?
C50 N6 C51 C52 -1(2) . . . . ?
C30 C29 C28 C27 -6(3) . . . . ?
C30 C31 N5 Cu2 173.6(11) . . . 5_454 ?
C30 C31 N5 C27 1(2) . . . . ?
C24 N2 C25 C26 5(3) . . . . ?
C24 C23 C22 C26 -2(3) . . . . ?
C24 C23 C22 C21 -174(2) . . . . ?
C11 N3 C15 C14 -0.9(14) . . . . ?
C11 N3 C15 C16 -178.1(14) . . . . ?
C28 C29 C30 C31 4(2) . . . . ?
C28 C27 N5 Cu2 -175.2(12) . . . 5_454 ?
C28 C27 N5 C31 -2(2) . . . . ?
O1A C1A C6A C5A -176.9(18) . . . . ?
O1A C1A C2A C3A 174(2) . . . . ?
C8A O2A C5A C6A 8(3) . . . . ?
C8A O2A C5A C4A -175.1(19) . . . . ?
O2C C3C C2C C1C 174(4) . . . . ?
C6A C5A C4A C3A 0(4) . . . . ?
C6A C1A C2A C3A -2(3) . . . . ?
C2A C3A C4A C5A -3(4) . . . . ?
C2A C1A C6A C5A -1(3) . . . . ?
C7A O1A C1A C6A -170(2) . . . . ?
C7A O1A C1A C2A 13(4) . . . . ?
C4A C5A C6A C1A 2(3) . . . . ?
C4A C3A C2A C1A 4(4) . . . . ?
C8C O2C C3C C4C -6(9) . . . . ?
C8C O2C C3C C2C -176(5) . . . . ?
C1C C6C C5C C4C 0.0 . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C6C C1C O1C C7C 4(5) . . . . ?
C6C C5C C4C C3C 0.0 . . . . ?
C5C C4C C3C O2C -169(6) . . . . ?
C5C C4C C3C C2C 0.0 . . . . ?
C4C C3C C2C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C2C C1C O1C C7C -177(3) . . . . ?
O1C C1C C6C C5C 179(2) . . . . ?
O1C C1C C2C C3C -179(2) . . . . ?
O1B C1B C6B C5B -176(3) . . . . ?
C7B O1B C1B C2B 178(2) . . . . ?
C7B O1B C1B C6B -6(3) . . . . ?
C8B O2B C3B C4B 168(4) . . . . ?
C8B O2B C3B C2B -11(4) . . . . ?
O2B C3B C2B C1B 179.1(10) . . . . ?
C5B C4B C3B O2B -179.1(10) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C2B C1B O1B 176(3) . . . . ?
C3B C2B C1B C6B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.937 -0.737 -0.563 6077.0 2011.3 '52 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.706
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.836(8)
2 0.164(8)


# start Validation Reply Form
_vrf_PLAT342_jejyjb-1            
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_ejyjb
_database_code_depnum_ccdc_archive 'CCDC 2309576'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, 3(C8 H10 O2), 0.8[C4H8O]'
_chemical_formula_sum            'C79.20 H64.40 Cu4 I4 N6 O6.80'
_chemical_formula_weight         1970.72
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.6214(9)
_cell_length_b                   21.6214(9)
_cell_length_c                   41.405(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19356(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      60.7390
_cell_measurement_theta_min      2.9060
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    11.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            24483
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    100.00 132.00   0.50    2.00    --   42.30  77.00-150.00   64
  2  ω     84.00 122.00   0.50    2.00    --   42.30  77.00-180.00   76
  3  ω     87.00 126.00   0.50    2.00    --   42.30  77.00-120.00   78
  4  ω     97.00 128.00   0.50    2.00    --   42.30  77.00  30.00   62
  5  ω     80.00 115.00   0.50    2.00    --   42.30  77.00 150.00   70
  6  ω     27.00 125.00   0.50    5.00    --  102.30 -64.00  90.00  196
  7  ω     95.00 170.00   0.50    5.00    --  102.30  82.00-180.00  150
  8  ω    104.00 137.00   0.50    5.00    --  102.30  82.00 -60.00   66
  9  ω     43.00 151.00   0.50    5.00    --  102.30  25.00   0.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318519000
_diffrn_orient_matrix_UB_12      0.0334181000
_diffrn_orient_matrix_UB_13      0.0285190000
_diffrn_orient_matrix_UB_21      -0.0634644000
_diffrn_orient_matrix_UB_22      -0.0113738000
_diffrn_orient_matrix_UB_23      -0.0154644000
_diffrn_orient_matrix_UB_31      -0.0052453000
_diffrn_orient_matrix_UB_32      -0.0618786000
_diffrn_orient_matrix_UB_33      0.0182851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.617
_reflns_Friedel_fraction_full    0.636
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                9097
_reflns_number_total             14422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.061(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         14422
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          
;
A solvent mask was calculated and 264 electrons were found in a volume of 2412Å³ in 2 voids per unit cell. This is consistent with the presence of 
0.8[C4H8O] per formula unit which account for 256 electrons per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.939(12)
 0.061(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1A-C1A = O2A-C8A
 1.44 with sigma of 0.01
 O1D-C1D = O2D-C8D
 1.45 with sigma of 0.01
 O1B-C1B = O2B-C8B
 1.44 with sigma of 0.01
 O1A-C2A = O2A-C5A
 1.32 with sigma of 0.01
 O1A-C2A
 1.32 with sigma of 0.021
 O2A-C5A
 1.32 with sigma of 0.021
 O2E-C8E
 1.43 with sigma of 0.01
 O1D-C2D = O2D-C5D
 1.38 with sigma of 0.01
 H7C-H1CB
 2.2 with sigma of 0.02
 C2A-C1A
 2.6 with sigma of 0.01
 C2B-C1B
 2.6 with sigma of 0.01
 C1D-C2D
 2.54 with sigma of 0.01
 C5B-C8B
 2.6 with sigma of 0.01
 C5D-C8D
 2.54 with sigma of 0.01
 C6A-O2A
 2.54 with sigma of 0.01
 C4A-O2A
 2.54 with sigma of 0.01
 C7A-O1A
 2.54 with sigma of 0.01
 C3A-O1A
 2.54 with sigma of 0.01
 C5E-C8E
 2.6 with sigma of 0.01
 C6D-O2D
 2.54 with sigma of 0.01
 C4D-O2D
 2.54 with sigma of 0.01
 C3D-O1D
 2.54 with sigma of 0.01
 C7D-O1D
 2.54 with sigma of 0.01
 O1E-C1E \\sim O2E-C8E
 with sigma of 0.02
 O2B-C8B \\sim O1B-C1B
 with sigma of 0.02
 O2B-C5B \\sim O1B-C2B
 with sigma of 0.02
 O1A-C2A \\sim O2A-C5A
 with sigma of 0.02
 O1D-C2D \\sim O2D-C5D
 with sigma of 0.02
4. Restrained planarity
 O1A, C2A, C3A, C4A, C5A, C6A, C7A, O2A
 with sigma of 0.1
 O2D, C5D, C6D, C7D, C2D, C3D, C4D, O1D
 with sigma of 0.1
5. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C2A \\sim C4D \\sim O2B \\sim C4B \\sim O1E \\sim C1E: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06 within 2A
C8E \\sim O1E \\sim C1E \\sim C2E \\sim C3E \\sim C7E \\sim C4E \\sim C6E \\sim
C5E \\sim O2E: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
C29 \\sim C30: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C4D) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(O1E) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O1E)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) = Uanis(O1A) = Uanis(C2A)
Uanis(C2A) = Uanis(C7A) = Uanis(C6A) = Uanis(C5A) = Uanis(C4A) = Uanis(C3A) =
Uanis(O2A) = Uanis(C8A)
Uanis(C4B) = Uanis(C5B) = Uanis(C6B) = Uanis(C7B) = Uanis(C2B) = Uanis(C3B) =
Uanis(O1B) = Uanis(C1B)
Uanis(C1D) = Uanis(O1D) = Uanis(C2D) = Uanis(C3D)
Uanis(C3D) = Uanis(C4D) = Uanis(C5D) = Uanis(C6D) = Uanis(C7D) = Uanis(O2D) =
Uanis(C8D)
Uanis(C3E) = Uanis(C4E)
7. Rigid body (RIGU) restrains
 C8A, C2A, C7A, C6A, O1A, C3A, C5A, C1A, C4A, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C4D, C3D, O2D, C5D, C2D, C8D, C6D, C7D, O1D, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8E, O1E, C1E, C2E, C3E, C7E, C4E, C6E, C5E, O2E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8B, C4B, C5B, C3B, C6B, O2B, C2B, C7B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8C, O1C, C2C, C1C, C7C, C3C, C6C, C4C, C5C, O2C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.03
 C4E, C5E, C6E, C7E, C2E, C3E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
8. Others
 Fixed Sof: O2B(0.5) O1E(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) H1EC(0.5) C4D(0.5)
 H4D(0.5) C5D(0.5) C6D(0.5) H6D(0.5) C7D(0.5) H7D(0.5) C2D(0.5) C3D(0.5)
 H3D(0.5) C3E(0.5) H3E(0.5) C2E(0.5) C7E(0.5) H7E(0.5) C6E(0.5) H6E(0.5)
 C5E(0.5) C4E(0.5) H4E(0.5) O2E(0.5) C8E(0.5) H8EA(0.5) H8EB(0.5) H8EC(0.5)
 C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) C6B(0.5) H6B(0.5) C5B(0.5) C4B(0.5)
 H4B(0.5) C3B(0.5) H3B(0.5) C2B(0.5) C7B(0.5) H7B(0.5) O1B(0.5) C1B(0.5)
 H1BA(0.5) H1BB(0.5) H1BC(0.5) O2A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
 C5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(0.5) C2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) H4A(0.5) O1A(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) O2D(0.5)
 C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) C8D(0.5) H8DA(0.5) H8DB(0.5) H8DC(0.5)
 O1D(0.5)
9.a Me refined with riding coordinates:
 C1E(H1EA,H1EB,H1EC), C1B(H1BA,H1BB,H1BC), C1A(H1AA,H1AB,H1AC), C8A(H8AA,H8AB,
 H8AC), C1D(H1DA,H1DB,H1DC), C8D(H8DA,H8DB,H8DC)
9.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C50(H50), C17(H17), C51(H51), C19(H19), C16(H16), C5(H5), C9(H9),
 C10(H10), C23(H23), C45(H45), C30(H30), C24(H24), C39(H39), C52(H52), C13(H13),
  C35(H35), C43(H43), C2(H2), C25(H25), C36(H36), C27(H27), C1(H1), C42(H42),
 C26(H26), C4(H4), C31(H31), C28(H28), C7C(H7C), C6C(H6C), C3C(H3C), C4D(H4D),
 C6D(H6D), C7D(H7D), C3D(H3D), C4C(H4C), C3E(H3E), C7E(H7E), C6E(H6E), C4E(H4E),
  C6B(H6B), C4B(H4B), C3B(H3B), C7B(H7B), C6A(H6A), C7A(H7A), C3A(H3A), C4A(H4A)
9.c Fitted hexagon refined as free rotating group:
 C4D(C5D,C6D,C7D,C2D,C3D), C3E(C2E,C7E,C6E,C5E,C4E), C6B(C5B,C4B,C3B,C2B,C7B),
 C5A(C6A,C7A,C2A,C3A,C4A)
9.d Idealised Me refined as rotating group:
 C1C(H1CA,H1CB,H1CC), C8C(H8CA,H8CB,H8CC), C8E(H8EA,H8EB,H8EC), C8B(H8BA,H8BB,
 H8BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 1.28551(6) 0.48909(6) 0.69337(4) 0.0766(3) Uani 1 1 d . . . . .
I4 I 0.77094(6) 0.19894(7) 0.18517(4) 0.0822(4) Uani 1 1 d . . . . .
I3 I 0.37455(6) 0.61546(6) 0.76761(4) 0.0788(4) Uani 1 1 d . . . . .
I2 I 1.16530(7) 0.60230(7) 0.76162(5) 0.0895(4) Uani 1 1 d . . . . .
Cu3 Cu 0.77498(15) 1.04406(13) 0.25133(8) 0.0783(8) Uani 1 1 d . . . . .
Cu4 Cu 0.76695(15) 0.16651(14) 0.24614(8) 0.0807(8) Uani 1 1 d . . . . .
Cu2 Cu 0.33768(13) 0.60136(15) 0.70745(8) 0.0777(8) Uani 1 1 d . . . . .
Cu1 Cu 1.21604(13) 0.59105(15) 0.70344(8) 0.0781(8) Uani 1 1 d . . . . .
N6 N 0.7682(8) 0.9756(9) 0.2853(5) 0.087(5) Uani 1 1 d . . . . .
N3 N 0.7748(7) 0.5953(9) 0.4933(5) 0.082(5) Uani 1 1 d . . . . .
C48 C 0.7625(9) 0.8842(11) 0.3317(5) 0.083(6) Uani 1 1 d . . . . .
C38 C 0.7594(9) 0.5734(11) 0.4082(5) 0.077(5) Uani 1 1 d . . . . .
C49 C 0.7601(9) 0.8698(10) 0.2985(6) 0.082(6) Uani 1 1 d . . . . .
H49 H 0.757003 0.828935 0.291706 0.099 Uiso 1 1 calc R U . . .
N5 N 0.7557(10) 0.2387(8) 0.2771(5) 0.092(6) Uani 1 1 d . . . . .
C50 C 0.7624(9) 0.9163(8) 0.2769(5) 0.069(5) Uani 1 1 d . . . . .
H50 H 0.759728 0.906655 0.255016 0.083 Uiso 1 1 calc R U . . .
O1C O 0.8571(12) 0.9070(9) 0.4282(6) 0.132(7) Uani 1 1 d . . . . .
C15 C 0.7231(10) 0.5947(11) 0.5135(5) 0.082(6) Uani 1 1 d . . . . .
C17 C 0.6201(11) 0.5963(13) 0.5318(6) 0.093(7) Uani 1 1 d . . . . .
H17 H 0.578222 0.602076 0.527632 0.112 Uiso 1 1 calc R U . . .
N4 N 0.7706(8) 0.5999(9) 0.4599(4) 0.082(5) Uani 1 1 d . . . . .
C18 C 0.6376(11) 0.5857(13) 0.5632(7) 0.098(7) Uani 1 1 d . . . . .
N2 N 0.4077(7) 0.5938(9) 0.6754(5) 0.086(5) Uani 1 1 d . . . . .
C11 C 0.8260(9) 0.5891(10) 0.5110(5) 0.076(5) Uani 1 1 d . . . . .
C20 C 0.5954(10) 0.5850(11) 0.5890(6) 0.087(6) Uani 1 1 d . . . . .
C51 C 0.7708(10) 0.9882(9) 0.3163(5) 0.075(5) Uani 1 1 d . . . . .
H51 H 0.775159 1.029436 0.322256 0.090 Uiso 1 1 calc R U . . .
N1 N 1.1483(7) 0.5838(9) 0.6708(5) 0.083(5) Uani 1 1 d . . . . .
C37 C 0.7636(8) 0.5489(9) 0.4396(5) 0.071(5) Uani 1 1 d . . . . .
C19 C 0.7021(10) 0.5882(10) 0.5717(6) 0.085(6) Uani 1 1 d . . . . .
H19 H 0.715323 0.588205 0.593064 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6593(10) 0.5990(12) 0.5065(7) 0.095(7) Uani 1 1 d . . . . .
H16 H 0.644944 0.603509 0.485463 0.114 Uiso 1 1 calc R U . . .
C6 C 1.0086(10) 0.5768(11) 0.6002(7) 0.087(6) Uani 1 1 d . . . . .
C40 C 0.7634(9) 0.6391(8) 0.4114(5) 0.069(5) Uani 1 1 d . . . . .
C3 C 1.0561(10) 0.5780(9) 0.6231(6) 0.076(5) Uani 1 1 d . . . . .
C5 C 1.0895(10) 0.5782(12) 0.6783(6) 0.093(7) Uani 1 1 d . . . . .
H5 H 1.078985 0.575259 0.700067 0.112 Uiso 1 1 calc R U . . .
C9 C 0.9320(10) 0.5821(9) 0.5248(7) 0.082(6) Uani 1 1 d . . . . .
H9 H 0.973263 0.581747 0.518499 0.099 Uiso 1 1 calc R U . . .
C10 C 0.8851(11) 0.5889(10) 0.5013(6) 0.082(6) Uani 1 1 d . . . . .
H10 H 0.894989 0.593187 0.479535 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4436(10) 0.5908(11) 0.6224(5) 0.082(6) Uani 1 1 d . . . . .
H23 H 0.434230 0.593861 0.600556 0.098 Uiso 1 1 calc R U . . .
C45 C 0.7629(11) 0.6854(10) 0.3869(5) 0.079(5) Uani 1 1 d . . . . .
H45 H 0.761399 0.675942 0.364987 0.095 Uiso 1 1 calc R U . . .
C47 C 0.7618(11) 0.8367(12) 0.3550(7) 0.094(7) Uani 1 1 d . . . . .
C14 C 0.7425(9) 0.5904(10) 0.5466(5) 0.072(5) Uani 1 1 d . . . . .
C30 C 0.7431(13) 0.3486(11) 0.2907(8) 0.104(6) Uani 1 1 d . U . . .
H30 H 0.738064 0.389429 0.284226 0.125 Uiso 1 1 calc R U . . .
C34 C 0.7530(10) 0.4662(10) 0.3901(6) 0.085(6) Uani 1 1 d . . . . .
O2B O 0.7378(15) 0.8074(14) 0.5230(10) 0.110(8) Uani 0.5 1 d D U P . .
C21 C 0.5553(11) 0.5830(11) 0.6094(7) 0.094(7) Uani 1 1 d . . . . .
C24 C 0.3979(10) 0.5924(10) 0.6447(5) 0.078(5) Uani 1 1 d . . . . .
H24 H 0.357182 0.592559 0.637491 0.093 Uiso 1 1 calc R U . . .
C22 C 0.5046(9) 0.5845(10) 0.6324(6) 0.081(6) Uani 1 1 d . . . . .
C39 C 0.7541(11) 0.5329(11) 0.3826(6) 0.089(6) Uani 1 1 d . . . . .
H39 H 0.751348 0.547135 0.361458 0.107 Uiso 1 1 calc R U . . .
C52 C 0.7676(10) 0.9469(11) 0.3394(6) 0.083(6) Uani 1 1 d . . . . .
H52 H 0.768695 0.959296 0.360877 0.099 Uiso 1 1 calc R U . . .
C7 C 0.9681(13) 0.5745(10) 0.5814(6) 0.089(6) Uani 1 1 d . . . . .
C13 C 0.8581(8) 0.5788(8) 0.5673(5) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.848864 0.576020 0.589203 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7550(11) 0.4494(12) 0.4232(8) 0.100(8) Uani 1 1 d . . . . .
H35 H 0.752218 0.407434 0.428020 0.120 Uiso 1 1 calc R U . . .
C46 C 0.7643(14) 0.7951(11) 0.3731(6) 0.102(8) Uani 1 1 d . . . . .
C8 C 0.9170(10) 0.5760(10) 0.5565(6) 0.081(5) Uani 1 1 d . . . . .
C43 C 0.7715(13) 0.7605(10) 0.4324(6) 0.094(7) Uani 1 1 d . . . . .
H43 H 0.773202 0.801511 0.439122 0.113 Uiso 1 1 calc R U . . .
C44 C 0.7648(12) 0.7452(10) 0.3981(7) 0.097(8) Uani 1 1 d . . . . .
C2 C 1.1137(12) 0.5778(15) 0.6161(7) 0.109(8) Uani 1 1 d . . . . .
H2 H 1.125751 0.576013 0.594566 0.130 Uiso 1 1 calc R U . . .
C25 C 0.4678(9) 0.5851(9) 0.6868(5) 0.075(5) Uani 1 1 d . . . . .
H25 H 0.475523 0.581254 0.708787 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7602(10) 0.4873(10) 0.4477(6) 0.080(6) Uani 1 1 d . . . . .
H36 H 0.761517 0.473703 0.469005 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7617(15) 0.2294(13) 0.3078(6) 0.106(8) Uani 1 1 d . . . . .
H27 H 0.769602 0.189052 0.314323 0.127 Uiso 1 1 calc R U . . .
C1 C 1.1605(13) 0.5805(14) 0.6409(8) 0.109(8) Uani 1 1 d . U . . .
H1 H 1.201752 0.579708 0.634556 0.131 Uiso 1 1 calc R U . . .
C29 C 0.7460(13) 0.3333(11) 0.3232(8) 0.104(6) Uani 1 1 d . U . . .
C42 C 0.7752(11) 0.7151(11) 0.4536(6) 0.087(6) Uani 1 1 d . . . . .
H42 H 0.782076 0.723137 0.475395 0.105 Uiso 1 1 calc R U . . .
C26 C 0.5172(10) 0.5822(9) 0.6640(6) 0.079(5) Uani 1 1 d . . . . .
H26 H 0.557879 0.578635 0.671066 0.095 Uiso 1 1 calc R U . . .
C33 C 0.7474(12) 0.4225(13) 0.3662(8) 0.103(8) Uani 1 1 d . . . . .
C4 C 1.0434(11) 0.5765(14) 0.6562(8) 0.110(9) Uani 1 1 d . . . . .
H4 H 1.002536 0.574370 0.663157 0.132 Uiso 1 1 calc R U . . .
C12 C 0.8107(10) 0.5860(8) 0.5436(5) 0.076(5) Uani 1 1 d . . . . .
C41 C 0.7684(9) 0.6547(9) 0.4423(5) 0.069(5) Uani 1 1 d . . . . .
C31 C 0.7486(14) 0.2961(11) 0.2658(8) 0.109(8) Uani 1 1 d . . . . .
H31 H 0.746911 0.304046 0.243717 0.131 Uiso 1 1 calc R U . . .
C28 C 0.758(2) 0.2727(14) 0.3315(7) 0.142(15) Uani 1 1 d . . . . .
H28 H 0.762399 0.261601 0.353012 0.171 Uiso 1 1 calc R U . . .
C32 C 0.7454(13) 0.3812(12) 0.3462(8) 0.109(9) Uani 1 1 d . . . . .
C7C C 0.9212(12) 0.8899(14) 0.4744(9) 0.121(9) Uani 1 1 d . . . . .
H7C H 0.945179 0.861456 0.463110 0.145 Uiso 1 1 calc DR U . . .
C2C C 0.8785(15) 0.9179(14) 0.4598(9) 0.114(8) Uani 1 1 d . . . . .
O1E O 0.428(2) 0.8517(19) 0.8057(13) 0.139(3) Uani 0.5 1 d D U P . .
O2C O 0.9239(15) 0.9642(11) 0.5553(7) 0.161(9) Uani 1 1 d . . . . .
C6C C 0.934(2) 0.9008(17) 0.5079(12) 0.166(15) Uani 1 1 d . . . . .
H6C H 0.960386 0.875204 0.519554 0.199 Uiso 1 1 calc R U . . .
C1E C 0.428(3) 0.787(2) 0.8134(19) 0.138(5) Uani 0.5 1 d D U P . .
H1EA H 0.439165 0.781472 0.835663 0.207 Uiso 0.5 1 calc R U P . .
H1EB H 0.387668 0.770064 0.809685 0.207 Uiso 0.5 1 calc R U P . .
H1EC H 0.457619 0.766063 0.799944 0.207 Uiso 0.5 1 calc R U P . .
C1C C 0.8910(15) 0.8674(16) 0.4095(9) 0.133(11) Uani 1 1 d . . . . .
H1CA H 0.870584 0.861571 0.389160 0.200 Uiso 1 1 calc R U . . .
H1CB H 0.894811 0.828369 0.420351 0.200 Uiso 1 1 calc DR U . . .
H1CC H 0.931367 0.884580 0.405945 0.200 Uiso 1 1 calc R U . . .
C3C C 0.8451(19) 0.9660(17) 0.4777(11) 0.149(13) Uani 1 1 d . . . . .
H3C H 0.811425 0.986246 0.468552 0.178 Uiso 1 1 calc R U . . .
C8C C 0.964(2) 0.926(2) 0.5748(12) 0.19(2) Uani 1 1 d . . . . .
H8CA H 0.948671 0.884530 0.575534 0.281 Uiso 1 1 calc R U . . .
H8CB H 0.966375 0.942466 0.596337 0.281 Uiso 1 1 calc R U . . .
H8CC H 1.005135 0.925799 0.565546 0.281 Uiso 1 1 calc R U . . .
C4D C 0.594(3) 0.626(2) 0.4325(11) 0.237(16) Uani 0.5 1 d DG U P . .
H4D H 0.591205 0.604127 0.451796 0.285 Uiso 0.5 1 calc R U P . .
C5D C 0.590(2) 0.595(2) 0.4032(12) 0.237(16) Uani 0.5 1 d DG . P . .
C6D C 0.594(3) 0.627(3) 0.3744(11) 0.237(16) Uani 0.5 1 d DG . P . .
H6D H 0.591043 0.606621 0.354756 0.285 Uiso 0.5 1 calc R U P . .
C7D C 0.603(3) 0.691(3) 0.3748(11) 0.237(16) Uani 0.5 1 d DG . P . .
H7D H 0.606208 0.712835 0.355493 0.285 Uiso 0.5 1 calc R U P . .
C2D C 0.608(2) 0.722(2) 0.4041(12) 0.237(16) Uani 0.5 1 d DG . P . .
C3D C 0.603(3) 0.690(2) 0.4329(11) 0.237(16) Uani 0.5 1 d DG . P . .
H3D H 0.606370 0.710343 0.452533 0.285 Uiso 0.5 1 calc R U P . .
C5C C 0.906(2) 0.9491(13) 0.5217(8) 0.133(11) Uani 1 1 d . . . . .
C4C C 0.866(3) 0.9810(14) 0.5093(12) 0.185(19) Uani 1 1 d . . . . .
H4C H 0.848603 1.014253 0.520402 0.222 Uiso 1 1 calc R U . . .
C3E C 0.428(2) 0.930(2) 0.7670(10) 0.140(2) Uani 0.5 1 d G U P . .
H3E H 0.446320 0.956312 0.781767 0.168 Uiso 0.5 1 calc R U P . .
C2E C 0.414(2) 0.869(2) 0.7759(9) 0.139(3) Uani 0.5 1 d G U P . .
C7E C 0.386(2) 0.8297(16) 0.7538(12) 0.139(3) Uani 0.5 1 d G U P . .
H7E H 0.376509 0.789319 0.759735 0.167 Uiso 0.5 1 calc R U P . .
C6E C 0.372(2) 0.850(2) 0.7228(11) 0.140(3) Uani 0.5 1 d G U P . .
H6E H 0.353837 0.823820 0.708016 0.168 Uiso 0.5 1 calc R U P . .
C5E C 0.386(2) 0.911(2) 0.7139(9) 0.140(3) Uani 0.5 1 d DG U P . .
C4E C 0.414(2) 0.9504(16) 0.7360(11) 0.140(2) Uani 0.5 1 d G U P . .
H4E H 0.423647 0.990814 0.730048 0.168 Uiso 0.5 1 calc R U P . .
O2E O 0.356(2) 0.941(2) 0.6873(11) 0.141(3) Uani 0.5 1 d D U P . .
C8E C 0.333(3) 0.914(3) 0.6579(11) 0.143(5) Uani 0.5 1 d D U P . .
H8EA H 0.348022 0.936622 0.639758 0.214 Uiso 0.5 1 calc R U P . .
H8EB H 0.288403 0.914905 0.658079 0.214 Uiso 0.5 1 calc R U P . .
H8EC H 0.346384 0.871493 0.656375 0.214 Uiso 0.5 1 calc R U P . .
C8B C 0.7783(19) 0.860(2) 0.518(2) 0.14(2) Uani 0.5 1 d D . P . .
H8BA H 0.754141 0.895905 0.514035 0.207 Uiso 0.5 1 calc R U P . .
H8BB H 0.805388 0.851671 0.500476 0.207 Uiso 0.5 1 calc R U P . .
H8BC H 0.802487 0.866055 0.537555 0.207 Uiso 0.5 1 calc R U P . .
C6B C 0.6478(19) 0.8594(17) 0.5316(14) 0.149(7) Uani 0.5 1 d G . P . .
H6B H 0.669971 0.894945 0.526455 0.179 Uiso 0.5 1 calc R U P . .
C5B C 0.6756(12) 0.802(2) 0.5287(14) 0.149(7) Uani 0.5 1 d DG . P . .
C4B C 0.6424(16) 0.7485(16) 0.5363(14) 0.149(7) Uani 0.5 1 d G U P . .
H4B H 0.660987 0.709926 0.534333 0.179 Uiso 0.5 1 calc R U P . .
C3B C 0.5816(16) 0.7531(18) 0.5468(13) 0.149(7) Uani 0.5 1 d G . P . .
H3B H 0.559393 0.717604 0.551911 0.179 Uiso 0.5 1 calc R U P . .
C2B C 0.5538(14) 0.811(2) 0.5497(14) 0.149(7) Uani 0.5 1 d DG . P . .
C7B C 0.587(2) 0.8640(17) 0.5421(14) 0.149(7) Uani 0.5 1 d G . P . .
H7B H 0.568376 0.902623 0.544033 0.179 Uiso 0.5 1 calc R U P . .
O1B O 0.4915(19) 0.8165(18) 0.5591(14) 0.149(7) Uani 0.5 1 d D . P . .
C1B C 0.454(2) 0.871(3) 0.564(2) 0.149(7) Uani 0.5 1 d D . P . .
H1BA H 0.412792 0.858806 0.570556 0.224 Uiso 0.5 1 calc R U P . .
H1BB H 0.471761 0.896040 0.580913 0.224 Uiso 0.5 1 calc R U P . .
H1BC H 0.451549 0.894539 0.544561 0.224 Uiso 0.5 1 calc R U P . .
O2A O 0.726(2) 1.067(2) 0.3880(8) 0.169(9) Uani 0.5 1 d D . P . .
C1A C 0.694(4) 1.077(3) 0.5475(10) 0.169(9) Uani 0.5 1 d D . P . .
H1AA H 0.678614 1.060983 0.567534 0.253 Uiso 0.5 1 calc R U P . .
H1AB H 0.738041 1.080296 0.548331 0.253 Uiso 0.5 1 calc R U P . .
H1AC H 0.676521 1.117767 0.544017 0.253 Uiso 0.5 1 calc R U P . .
C5A C 0.7146(19) 1.0582(17) 0.4220(8) 0.169(9) Uani 0.5 1 d DG . P . .
C6A C 0.739(2) 1.0997(18) 0.4443(9) 0.169(9) Uani 0.5 1 d DG . P . .
H6A H 0.763614 1.132238 0.437280 0.203 Uiso 0.5 1 calc R U P . .
C7A C 0.7260(19) 1.0927(16) 0.4770(9) 0.169(9) Uani 0.5 1 d DG . P . .
H7A H 0.742229 1.120538 0.491846 0.203 Uiso 0.5 1 calc R U P . .
C2A C 0.6890(15) 1.0441(14) 0.4874(8) 0.169(9) Uani 0.5 1 d DG U P . .
C3A C 0.6647(19) 1.0026(16) 0.4651(10) 0.169(9) Uani 0.5 1 d DG . P . .
H3A H 0.639927 0.970049 0.472115 0.203 Uiso 0.5 1 calc R U P . .
C4A C 0.678(2) 1.0096(18) 0.4324(9) 0.169(9) Uani 0.5 1 d DG . P . .
H4A H 0.661311 0.981747 0.417548 0.203 Uiso 0.5 1 calc R U P . .
O1A O 0.676(2) 1.0370(19) 0.5213(9) 0.169(9) Uani 0.5 1 d D . P . .
C8A C 0.681(3) 1.108(3) 0.374(2) 0.169(9) Uani 0.5 1 d D . P . .
H8AA H 0.689409 1.113643 0.351744 0.253 Uiso 0.5 1 calc R U P . .
H8AB H 0.640558 1.091435 0.377206 0.253 Uiso 0.5 1 calc R U P . .
H8AC H 0.683864 1.147603 0.385071 0.253 Uiso 0.5 1 calc R U P . .
O2D O 0.579(3) 0.527(2) 0.4029(16) 0.237(16) Uani 0.5 1 d D . P . .
C1D C 0.667(5) 0.813(3) 0.428(2) 0.237(16) Uani 0.5 1 d D . P . .
H1DA H 0.670738 0.856593 0.425297 0.356 Uiso 0.5 1 calc R U P . .
H1DB H 0.652448 0.803857 0.449462 0.356 Uiso 0.5 1 calc R U P . .
H1DC H 0.705960 0.793235 0.424524 0.356 Uiso 0.5 1 calc R U P . .
C8D C 0.585(5) 0.492(2) 0.4326(19) 0.237(16) Uani 0.5 1 d D . P . .
H8DA H 0.577151 0.449109 0.428297 0.356 Uiso 0.5 1 calc R U P . .
H8DB H 0.626225 0.496574 0.441046 0.356 Uiso 0.5 1 calc R U P . .
H8DC H 0.555773 0.507068 0.448119 0.356 Uiso 0.5 1 calc R U P . .
O1D O 0.622(3) 0.789(2) 0.4047(16) 0.237(16) Uani 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu3 2.688(4) 5_545 ?
I1 Cu2 2.739(3) 1_655 ?
I1 Cu1 2.700(3) . ?
I4 Cu4 2.622(4) . ?
I4 Cu2 2.718(3) 5_544 ?
I4 Cu1 2.725(3) 5_444 ?
I3 Cu3 2.734(4) 5_445 ?
I3 Cu4 2.724(4) 5_455 ?
I3 Cu2 2.633(3) . ?
I2 Cu3 2.719(4) 5_545 ?
I2 Cu4 2.678(4) 5 ?
I2 Cu1 2.658(4) . ?
Cu3 Cu4 2.662(4) 1_565 ?
Cu3 Cu2 2.583(4) 5_554 ?
Cu3 Cu1 2.567(4) 5_454 ?
Cu3 N6 2.048(19) . ?
Cu4 Cu2 2.625(4) 5_544 ?
Cu4 Cu1 2.646(5) 5_444 ?
Cu4 N5 2.03(2) . ?
Cu2 Cu1 2.645(4) 1_455 ?
Cu2 N2 2.020(18) . ?
Cu1 N1 1.999(19) . ?
N6 C50 1.33(3) . ?
N6 C51 1.31(3) . ?
N3 C15 1.40(3) . ?
N3 N4 1.39(2) . ?
N3 C11 1.33(3) . ?
C48 C49 1.41(3) . ?
C48 C47 1.41(3) . ?
C48 C52 1.40(3) . ?
C38 C37 1.40(3) . ?
C38 C40 1.43(3) . ?
C38 C39 1.38(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.35(3) . ?
N5 C27 1.29(3) . ?
N5 C31 1.34(3) . ?
C50 H50 0.9300 . ?
O1C C2C 1.41(4) . ?
O1C C1C 1.36(4) . ?
C15 C16 1.41(3) . ?
C15 C14 1.44(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.38(4) . ?
C17 C16 1.35(3) . ?
N4 C37 1.39(3) . ?
N4 C41 1.39(3) . ?
C18 C20 1.40(3) . ?
C18 C19 1.44(3) . ?
N2 C24 1.29(3) . ?
N2 C25 1.40(3) . ?
C11 C10 1.34(3) . ?
C11 C12 1.39(3) . ?
C20 C21 1.21(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.31(3) . ?
N1 C5 1.32(3) . ?
N1 C1 1.27(4) . ?
C37 C36 1.38(3) . ?
C19 H19 0.9300 . ?
C19 C14 1.36(3) . ?
C16 H16 0.9300 . ?
C6 C3 1.40(3) . ?
C6 C7 1.17(3) . ?
C40 C45 1.42(3) . ?
C40 C41 1.33(3) . ?
C3 C2 1.28(3) . ?
C3 C4 1.40(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.35(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.41(3) . ?
C9 C8 1.36(3) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.35(3) . ?
C23 C22 1.39(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.37(3) . ?
C47 C46 1.17(3) . ?
C14 C12 1.48(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.38(4) . ?
C30 C31 1.54(4) . ?
C34 C39 1.48(3) . ?
C34 C35 1.42(4) . ?
C34 C33 1.37(4) . ?
O2B C8B 1.443(12) . ?
O2B C5B 1.37(3) . ?
C21 C22 1.45(3) . ?
C24 H24 0.9300 . ?
C22 C26 1.34(3) . ?
C39 H39 0.9300 . ?
C52 H52 0.9300 . ?
C7 C8 1.51(4) . ?
C13 H13 0.9300 . ?
C13 C8 1.35(3) . ?
C13 C12 1.43(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.31(4) . ?
C46 C44 1.50(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.47(4) . ?
C43 C42 1.32(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.44(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.43(3) . ?
C36 H36 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.36(4) . ?
C1 H1 0.9300 . ?
C29 C28 1.38(4) . ?
C29 C32 1.41(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.40(3) . ?
C26 H26 0.9300 . ?
C33 C32 1.22(4) . ?
C4 H4 0.9300 . ?
C31 H31 0.9300 . ?
C28 H28 0.9300 . ?
C7C H7C 0.9300 . ?
C7C C2C 1.26(4) . ?
C7C C6C 1.44(5) . ?
C2C C3C 1.47(5) . ?
O1E C1E 1.44(3) . ?
O1E C2E 1.33(6) . ?
O2C C8C 1.45(5) . ?
O2C C5C 1.48(4) . ?
C6C H6C 0.9300 . ?
C6C C5C 1.33(5) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C3C H3C 0.9300 . ?
C3C C4C 1.42(6) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C4D H4D 0.9300 . ?
C4D C5D 1.3900 . ?
C4D C3D 1.3900 . ?
C5D C6D 1.3900 . ?
C5D O2D 1.479(8) . ?
C6D H6D 0.9300 . ?
C6D C7D 1.3900 . ?
C7D H7D 0.9300 . ?
C7D C2D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D O1D 1.479(8) . ?
C3D H3D 0.9300 . ?
C5C C4C 1.23(6) . ?
C4C H4C 0.9300 . ?
C3E H3E 0.9300 . ?
C3E C2E 1.3900 . ?
C3E C4E 1.3900 . ?
C2E C7E 1.3900 . ?
C7E H7E 0.9300 . ?
C7E C6E 1.3900 . ?
C6E H6E 0.9300 . ?
C6E C5E 1.3900 . ?
C5E C4E 1.3900 . ?
C5E O2E 1.44(5) . ?
C4E H4E 0.9300 . ?
O2E C8E 1.437(13) . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.3900 . ?
C6B C7B 1.3900 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C2B 1.3900 . ?
C2B C7B 1.3900 . ?
C2B O1B 1.41(3) . ?
C7B H7B 0.9300 . ?
O1B C1B 1.451(12) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
O2A C5A 1.444(8) . ?
O2A C8A 1.438(13) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A O1A 1.444(13) . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A O1A 1.442(8) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
O2D C8D 1.452(13) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1D O1D 1.454(13) . ?
C8D H8DA 0.9600 . ?
C8D H8DB 0.9600 . ?
C8D H8DC 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
Cu3 I1 Cu2 56.84(9) 5_545 1_655 ?
Cu3 I1 Cu1 56.91(9) 5_545 . ?
Cu1 I1 Cu2 58.18(9) . 1_655 ?
Cu4 I4 Cu2 58.86(10) . 5_544 ?
Cu4 I4 Cu1 59.29(10) . 5_444 ?
Cu2 I4 Cu1 58.15(9) 5_544 5_444 ?
Cu4 I3 Cu3 58.39(10) 5_455 5_445 ?
Cu2 I3 Cu3 57.51(9) . 5_445 ?
Cu2 I3 Cu4 58.65(10) . 5_455 ?
Cu4 I2 Cu3 59.11(10) 5 5_545 ?
Cu1 I2 Cu3 57.01(9) . 5_545 ?
Cu1 I2 Cu4 59.46(10) . 5 ?
I1 Cu3 I3 113.78(12) 5_454 5_554 ?
I1 Cu3 I2 114.75(12) 5_454 5_454 ?
I2 Cu3 I3 112.75(12) 5_454 5_554 ?
Cu4 Cu3 I1 111.92(13) 1_565 5_454 ?
Cu4 Cu3 I3 60.63(10) 1_565 5_554 ?
Cu4 Cu3 I2 59.67(10) 1_565 5_454 ?
Cu2 Cu3 I1 62.59(10) 5_554 5_454 ?
Cu2 Cu3 I3 59.29(10) 5_554 5_554 ?
Cu2 Cu3 I2 110.23(13) 5_554 5_454 ?
Cu2 Cu3 Cu4 60.03(12) 5_554 1_565 ?
Cu1 Cu3 I1 61.78(10) 5_454 5_454 ?
Cu1 Cu3 I3 110.98(13) 5_454 5_554 ?
Cu1 Cu3 I2 60.31(10) 5_454 5_454 ?
Cu1 Cu3 Cu4 60.77(12) 5_454 1_565 ?
Cu1 Cu3 Cu2 61.79(12) 5_454 5_554 ?
N6 Cu3 I1 107.5(7) . 5_454 ?
N6 Cu3 I3 107.1(6) . 5_554 ?
N6 Cu3 I2 99.5(5) . 5_454 ?
N6 Cu3 Cu4 140.3(7) . 1_565 ?
N6 Cu3 Cu2 150.2(5) . 5_554 ?
N6 Cu3 Cu1 141.4(5) . 5_454 ?
I4 Cu4 I3 113.24(12) . 5_544 ?
I4 Cu4 I2 113.34(13) . 5_444 ?
I4 Cu4 Cu3 109.97(13) . 1_545 ?
I4 Cu4 Cu2 62.40(10) . 5_544 ?
I4 Cu4 Cu1 62.29(10) . 5_444 ?
I2 Cu4 I3 114.38(12) 5_444 5_544 ?
Cu3 Cu4 I3 60.99(10) 1_545 5_544 ?
Cu3 Cu4 I2 61.22(11) 1_545 5_444 ?
Cu2 Cu4 I3 58.94(10) 5_544 5_544 ?
Cu2 Cu4 I2 110.24(14) 5_544 5_444 ?
Cu2 Cu4 Cu3 58.49(12) 5_544 1_545 ?
Cu2 Cu4 Cu1 60.23(12) 5_544 5_444 ?
Cu1 Cu4 I3 108.87(13) 5_444 5_544 ?
Cu1 Cu4 I2 59.91(11) 5_444 5_444 ?
Cu1 Cu4 Cu3 57.84(12) 5_444 1_545 ?
N5 Cu4 I4 113.9(6) . . ?
N5 Cu4 I3 102.0(6) . 5_544 ?
N5 Cu4 I2 98.6(6) . 5_444 ?
N5 Cu4 Cu3 136.1(6) . 1_545 ?
N5 Cu4 Cu2 150.0(6) . 5_544 ?
N5 Cu4 Cu1 147.6(6) . 5_444 ?
I4 Cu2 I1 113.40(11) 5_455 1_455 ?
I3 Cu2 I1 115.38(12) . 1_455 ?
I3 Cu2 I4 113.08(12) . 5_455 ?
I3 Cu2 Cu1 111.73(13) . 1_455 ?
Cu3 Cu2 I1 60.57(10) 5_445 1_455 ?
Cu3 Cu2 I4 109.42(13) 5_445 5_455 ?
Cu3 Cu2 I3 63.20(10) 5_445 . ?
Cu3 Cu2 Cu4 61.47(12) 5_445 5_455 ?
Cu3 Cu2 Cu1 58.80(12) 5_445 1_455 ?
Cu4 Cu2 I1 111.44(13) 5_455 1_455 ?
Cu4 Cu2 I4 58.74(10) 5_455 5_455 ?
Cu4 Cu2 I3 62.41(10) 5_455 . ?
Cu4 Cu2 Cu1 60.28(13) 5_455 1_455 ?
Cu1 Cu2 I1 60.16(10) 1_455 1_455 ?
Cu1 Cu2 I4 61.06(10) 1_455 5_455 ?
N2 Cu2 I1 95.5(6) . 1_455 ?
N2 Cu2 I4 103.8(6) . 5_455 ?
N2 Cu2 I3 113.9(6) . . ?
N2 Cu2 Cu3 144.7(6) . 5_445 ?
N2 Cu2 Cu4 151.8(6) . 5_455 ?
N2 Cu2 Cu1 134.2(6) . 1_455 ?
I1 Cu1 I4 114.45(11) . 5 ?
I2 Cu1 I1 116.37(12) . . ?
I2 Cu1 I4 110.67(12) . 5 ?
Cu3 Cu1 I1 61.30(10) 5_545 . ?
Cu3 Cu1 I4 109.69(13) 5_545 5 ?
Cu3 Cu1 I2 62.68(10) 5_545 . ?
Cu3 Cu1 Cu4 61.39(12) 5_545 5 ?
Cu3 Cu1 Cu2 59.40(12) 5_545 1_655 ?
Cu4 Cu1 I1 112.04(13) 5 . ?
Cu4 Cu1 I4 58.41(10) 5 5 ?
Cu4 Cu1 I2 60.63(10) 5 . ?
Cu2 Cu1 I1 61.66(10) 1_655 . ?
Cu2 Cu1 I4 60.79(10) 1_655 5 ?
Cu2 Cu1 I2 110.22(13) 1_655 . ?
Cu2 Cu1 Cu4 59.49(12) 1_655 5 ?
N1 Cu1 I1 103.8(6) . . ?
N1 Cu1 I4 101.5(5) . 5 ?
N1 Cu1 I2 108.5(5) . . ?
N1 Cu1 Cu3 148.7(6) . 5_545 ?
N1 Cu1 Cu4 143.6(6) . 5 ?
N1 Cu1 Cu2 141.0(5) . 1_655 ?
C50 N6 Cu3 121.4(16) . . ?
C51 N6 Cu3 121.2(16) . . ?
C51 N6 C50 117.4(18) . . ?
N4 N3 C15 123.0(17) . . ?
C11 N3 C15 109.4(19) . . ?
C11 N3 N4 127.5(17) . . ?
C49 C48 C47 120(2) . . ?
C52 C48 C49 116.1(19) . . ?
C52 C48 C47 123(2) . . ?
C37 C38 C40 106.6(18) . . ?
C39 C38 C37 118(2) . . ?
C39 C38 C40 135(2) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 119(2) . . ?
C50 C49 H49 120.6 . . ?
C27 N5 Cu4 119.2(16) . . ?
C27 N5 C31 120(2) . . ?
C31 N5 Cu4 120.4(19) . . ?
N6 C50 C49 123(2) . . ?
N6 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C1C O1C C2C 117(3) . . ?
N3 C15 C16 131(2) . . ?
N3 C15 C14 109.8(17) . . ?
C16 C15 C14 119(2) . . ?
C18 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
C16 C17 C18 125(2) . . ?
N3 N4 C37 123.4(18) . . ?
N3 N4 C41 125.7(19) . . ?
C41 N4 C37 110.8(17) . . ?
C17 C18 C20 123(2) . . ?
C17 C18 C19 119(2) . . ?
C20 C18 C19 117(3) . . ?
C24 N2 Cu2 121.8(14) . . ?
C24 N2 C25 118.9(18) . . ?
C25 N2 Cu2 119.1(15) . . ?
N3 C11 C10 129(2) . . ?
N3 C11 C12 110.0(18) . . ?
C10 C11 C12 121(2) . . ?
C21 C20 C18 175(3) . . ?
N6 C51 H51 117.7 . . ?
C52 C51 N6 125(2) . . ?
C52 C51 H51 117.7 . . ?
C5 N1 Cu1 123.7(17) . . ?
C1 N1 Cu1 120.9(17) . . ?
C1 N1 C5 115(2) . . ?
N4 C37 C38 105.5(17) . . ?
C36 C37 C38 126(2) . . ?
C36 C37 N4 129(2) . . ?
C18 C19 H19 122.0 . . ?
C14 C19 C18 116(2) . . ?
C14 C19 H19 122.0 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117(2) . . ?
C17 C16 H16 121.5 . . ?
C7 C6 C3 178(3) . . ?
C45 C40 C38 129(2) . . ?
C41 C40 C38 110.1(17) . . ?
C41 C40 C45 120.6(18) . . ?
C6 C3 C4 121(2) . . ?
C2 C3 C6 124(3) . . ?
C2 C3 C4 114(2) . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C4 124(3) . . ?
C4 C5 H5 118.2 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120(2) . . ?
C11 C10 C9 119(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 120(2) . . ?
C22 C23 H23 120.2 . . ?
C40 C45 H45 122.6 . . ?
C44 C45 C40 115(2) . . ?
C44 C45 H45 122.6 . . ?
C46 C47 C48 175(3) . . ?
C15 C14 C12 102.5(16) . . ?
C19 C14 C15 122.9(19) . . ?
C19 C14 C12 135(2) . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118(2) . . ?
C31 C30 H30 120.9 . . ?
C35 C34 C39 117(2) . . ?
C33 C34 C39 122(3) . . ?
C33 C34 C35 122(2) . . ?
C5B O2B C8B 134(3) . . ?
C20 C21 C22 175(3) . . ?
N2 C24 C23 124(2) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C23 C22 C21 122(2) . . ?
C26 C22 C23 119.3(19) . . ?
C26 C22 C21 119(2) . . ?
C38 C39 C34 117(2) . . ?
C38 C39 H39 121.3 . . ?
C34 C39 H39 121.3 . . ?
C48 C52 H52 120.0 . . ?
C51 C52 C48 120(2) . . ?
C51 C52 H52 120.0 . . ?
C6 C7 C8 176(2) . . ?
C8 C13 H13 121.6 . . ?
C8 C13 C12 116.9(19) . . ?
C12 C13 H13 121.6 . . ?
C34 C35 H35 116.9 . . ?
C36 C35 C34 126(2) . . ?
C36 C35 H35 116.9 . . ?
C47 C46 C44 175(3) . . ?
C9 C8 C7 119(2) . . ?
C13 C8 C9 123(2) . . ?
C13 C8 C7 118(2) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 119(2) . . ?
C45 C44 C46 116(3) . . ?
C45 C44 C43 123(2) . . ?
C43 C44 C46 120(2) . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 122(3) . . ?
C1 C2 H2 119.2 . . ?
N2 C25 H25 120.7 . . ?
N2 C25 C26 119(2) . . ?
C26 C25 H25 120.7 . . ?
C37 C36 H36 122.5 . . ?
C35 C36 C37 115(2) . . ?
C35 C36 H36 122.5 . . ?
N5 C27 H27 116.7 . . ?
N5 C27 C28 127(3) . . ?
C28 C27 H27 116.7 . . ?
N1 C1 C2 124(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C30 C29 C32 119(3) . . ?
C28 C29 C30 118(2) . . ?
C28 C29 C32 122(3) . . ?
C43 C42 H42 121.1 . . ?
C43 C42 C41 118(2) . . ?
C41 C42 H42 121.1 . . ?
C22 C26 C25 120(2) . . ?
C22 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C32 C33 C34 175(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.4 . . ?
C11 C12 C14 108.3(18) . . ?
C11 C12 C13 120.2(19) . . ?
C13 C12 C14 131.6(19) . . ?
N4 C41 C42 128.3(19) . . ?
C40 C41 N4 106.9(17) . . ?
C40 C41 C42 124.6(18) . . ?
N5 C31 C30 117(3) . . ?
N5 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C27 C28 C29 119(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C33 C32 C29 177(3) . . ?
C2C C7C H7C 119.1 . . ?
C2C C7C C6C 122(3) . . ?
C6C C7C H7C 119.1 . . ?
O1C C2C C3C 115(3) . . ?
C7C C2C O1C 127(3) . . ?
C7C C2C C3C 117(4) . . ?
C2E O1E C1E 119(5) . . ?
C8C O2C C5C 124(3) . . ?
C7C C6C H6C 121.4 . . ?
C5C C6C C7C 117(4) . . ?
C5C C6C H6C 121.4 . . ?
O1E C1E H1EA 109.5 . . ?
O1E C1E H1EB 109.5 . . ?
O1E C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O1C C1C H1CA 109.5 . . ?
O1C C1C H1CB 109.5 . . ?
O1C C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C3C H3C 120.9 . . ?
C4C C3C C2C 118(3) . . ?
C4C C3C H3C 120.9 . . ?
O2C C8C H8CA 109.5 . . ?
O2C C8C H8CB 109.5 . . ?
O2C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C5D C4D H4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D O2D 119.8(7) . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D O2D 120.2(7) . . ?
C5D C6D H6D 120.0 . . ?
C5D C6D C7D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C6D C7D C2D 120.0 . . ?
C2D C7D H7D 120.0 . . ?
C7D C2D O1D 120.2(8) . . ?
C3D C2D C7D 120.0 . . ?
C3D C2D O1D 119.7(8) . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C6C C5C O2C 117(4) . . ?
C4C C5C O2C 117(4) . . ?
C4C C5C C6C 125(4) . . ?
C3C C4C H4C 120.6 . . ?
C5C C4C C3C 119(4) . . ?
C5C C4C H4C 120.6 . . ?
C2E C3E H3E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
O1E C2E C3E 118(4) . . ?
O1E C2E C7E 122(4) . . ?
C7E C2E C3E 120.0 . . ?
C2E C7E H7E 120.0 . . ?
C6E C7E C2E 120.0 . . ?
C6E C7E H7E 120.0 . . ?
C7E C6E H6E 120.0 . . ?
C7E C6E C5E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C6E C5E O2E 122(3) . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E O2E 115(3) . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C8E O2E C5E 129(4) . . ?
O2E C8E H8EA 109.5 . . ?
O2E C8E H8EB 109.5 . . ?
O2E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
O2B C8B H8BA 109.5 . . ?
O2B C8B H8BB 109.5 . . ?
O2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
O2B C5B C6B 111(3) . . ?
O2B C5B C4B 128(3) . . ?
C6B C5B C4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B O1B 121(3) . . ?
C7B C2B O1B 119(3) . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B C6B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C2B O1B C1B 130(3) . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C8A O2A C5A 110(5) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
C6A C5A O2A 119.9(8) . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A O2A 120.0(8) . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C7A C2A C3A 120.0 . . ?
C7A C2A O1A 119.8(7) . . ?
C3A C2A O1A 120.2(7) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A O1A C1A 127.9(16) . . ?
O2A C8A H8AA 109.5 . . ?
O2A C8A H8AB 109.5 . . ?
O2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C8D O2D C5D 119.8(14) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O1D C1D H1DA 109.5 . . ?
O1D C1D H1DB 109.5 . . ?
O1D C1D H1DC 109.5 . . ?
O2D C8D H8DA 109.5 . . ?
O2D C8D H8DB 109.5 . . ?
O2D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C1D O1D C2D 119.6(14) . . ?

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
Cu3 N6 C50 C49 177.5(15) . . . . ?
Cu3 N6 C51 C52 -179.1(18) . . . . ?
Cu4 N5 C27 C28 178(3) . . . . ?
Cu4 N5 C31 C30 -177.4(18) . . . . ?
Cu2 N2 C24 C23 176.2(18) . . . . ?
Cu2 N2 C25 C26 -177.6(15) . . . . ?
Cu1 N1 C5 C4 176(2) . . . . ?
Cu1 N1 C1 C2 -177(2) . . . . ?
N6 C51 C52 C48 2(4) . . . . ?
N3 C15 C16 C17 179(3) . . . . ?
N3 C15 C14 C19 -179(2) . . . . ?
N3 C15 C14 C12 -2(2) . . . . ?
N3 N4 C37 C38 178.3(17) . . . . ?
N3 N4 C37 C36 -1(3) . . . . ?
N3 N4 C41 C40 -179.0(18) . . . . ?
N3 N4 C41 C42 6(3) . . . . ?
N3 C11 C10 C9 179(2) . . . . ?
N3 C11 C12 C14 0(2) . . . . ?
N3 C11 C12 C13 179.4(18) . . . . ?
C48 C49 C50 N6 2(3) . . . . ?
C38 C37 C36 C35 3(3) . . . . ?
C38 C40 C45 C44 177(2) . . . . ?
C38 C40 C41 N4 3(2) . . . . ?
C38 C40 C41 C42 178(2) . . . . ?
C49 C48 C52 C51 -1(3) . . . . ?
N5 C27 C28 C29 0(6) . . . . ?
C50 N6 C51 C52 0(3) . . . . ?
O1C C2C C3C C4C -178(4) . . . . ?
C15 N3 N4 C37 -87(3) . . . . ?
C15 N3 N4 C41 88(3) . . . . ?
C15 N3 C11 C10 -178(2) . . . . ?
C15 N3 C11 C12 -2(3) . . . . ?
C15 C14 C12 C11 1(2) . . . . ?
C15 C14 C12 C13 -178(2) . . . . ?
C17 C18 C19 C14 -11(4) . . . . ?
N4 N3 C15 C16 -1(4) . . . . ?
N4 N3 C15 C14 -179.2(19) . . . . ?
N4 N3 C11 C10 4(4) . . . . ?
N4 N3 C11 C12 -179.9(19) . . . . ?
N4 C37 C36 C35 -179(2) . . . . ?
C18 C17 C16 C15 -4(4) . . . . ?
C18 C19 C14 C15 4(3) . . . . ?
C18 C19 C14 C12 -172(2) . . . . ?
N2 C25 C26 C22 -3(3) . . . . ?
C11 N3 C15 C16 -179(3) . . . . ?
C11 N3 C15 C14 3(3) . . . . ?
C11 N3 N4 C37 91(3) . . . . ?
C11 N3 N4 C41 -94(3) . . . . ?
C20 C18 C19 C14 -178(2) . . . . ?
C51 N6 C50 C49 -1(3) . . . . ?
N1 C5 C4 C3 3(4) . . . . ?
C37 C38 C40 C45 179(2) . . . . ?
C37 C38 C40 C41 -1(2) . . . . ?
C37 C38 C39 C34 0(3) . . . . ?
C37 N4 C41 C40 -3(2) . . . . ?
C37 N4 C41 C42 -178(2) . . . . ?
C19 C14 C12 C11 178(2) . . . . ?
C19 C14 C12 C13 -1(4) . . . . ?
C16 C15 C14 C19 2(4) . . . . ?
C16 C15 C14 C12 179(2) . . . . ?
C16 C17 C18 C20 178(3) . . . . ?
C16 C17 C18 C19 12(4) . . . . ?
C6 C3 C2 C1 179(3) . . . . ?
C6 C3 C4 C5 -179(2) . . . . ?
C40 C38 C37 N4 -1(2) . . . . ?
C40 C38 C37 C36 178.2(19) . . . . ?
C40 C38 C39 C34 178(2) . . . . ?
C40 C45 C44 C46 180(2) . . . . ?
C40 C45 C44 C43 4(4) . . . . ?
C3 C2 C1 N1 -1(5) . . . . ?
C5 N1 C1 C2 7(4) . . . . ?
C10 C11 C12 C14 177(2) . . . . ?
C10 C11 C12 C13 -4(3) . . . . ?
C10 C9 C8 C7 -174.6(19) . . . . ?
C10 C9 C8 C13 -3(3) . . . . ?
C23 C22 C26 C25 1(3) . . . . ?
C45 C40 C41 N4 -177.2(18) . . . . ?
C45 C40 C41 C42 -2(3) . . . . ?
C47 C48 C49 C50 -178(2) . . . . ?
C47 C48 C52 C51 177(2) . . . . ?
C14 C15 C16 C17 -3(4) . . . . ?
C30 C29 C28 C27 -4(6) . . . . ?
C34 C35 C36 C37 0(4) . . . . ?
O2B C5B C4B C3B 168(6) . . . . ?
C21 C22 C26 C25 178.5(19) . . . . ?
C24 N2 C25 C26 7(3) . . . . ?
C24 C23 C22 C21 -180(2) . . . . ?
C24 C23 C22 C26 -2(3) . . . . ?
C22 C23 C24 N2 6(4) . . . . ?
C39 C38 C37 N4 178.0(19) . . . . ?
C39 C38 C37 C36 -3(3) . . . . ?
C39 C38 C40 C45 0(4) . . . . ?
C39 C38 C40 C41 -180(2) . . . . ?
C39 C34 C35 C36 -3(4) . . . . ?
C52 C48 C49 C50 0(3) . . . . ?
C35 C34 C39 C38 3(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C8 C13 C12 C11 1(3) . . . . ?
C8 C13 C12 C14 180(2) . . . . ?
C43 C42 C41 N4 180(2) . . . . ?
C43 C42 C41 C40 6(4) . . . . ?
C44 C43 C42 C41 -4(4) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C25 N2 C24 C23 -9(4) . . . . ?
C27 N5 C31 C30 -4(4) . . . . ?
C1 N1 C5 C4 -8(4) . . . . ?
C29 C30 C31 N5 0(4) . . . . ?
C42 C43 C44 C45 -1(4) . . . . ?
C42 C43 C44 C46 -176(3) . . . . ?
C33 C34 C39 C38 179(2) . . . . ?
C33 C34 C35 C36 -180(2) . . . . ?
C4 C3 C2 C1 -4(4) . . . . ?
C12 C11 C10 C9 3(3) . . . . ?
C12 C13 C8 C9 2(3) . . . . ?
C12 C13 C8 C7 174.2(17) . . . . ?
C41 N4 C37 C38 2(2) . . . . ?
C41 N4 C37 C36 -177(2) . . . . ?
C41 C40 C45 C44 -3(3) . . . . ?
C31 N5 C27 C28 5(5) . . . . ?
C31 C30 C29 C28 4(5) . . . . ?
C31 C30 C29 C32 176(3) . . . . ?
C32 C29 C28 C27 -175(3) . . . . ?
C7C C2C C3C C4C 4(6) . . . . ?
C7C C6C C5C O2C -174(3) . . . . ?
C7C C6C C5C C4C 9(7) . . . . ?
C2C C7C C6C C5C -11(6) . . . . ?
C2C C3C C4C C5C -7(7) . . . . ?
O1E C2E C7E C6E -180(5) . . . . ?
O2C C5C C4C C3C -177(4) . . . . ?
C6C C7C C2C O1C -173(3) . . . . ?
C6C C7C C2C C3C 5(5) . . . . ?
C6C C5C C4C C3C 0(8) . . . . ?
C1E O1E C2E C3E -165(4) . . . . ?
C1E O1E C2E C7E 15(7) . . . . ?
C1C O1C C2C C7C -9(5) . . . . ?
C1C O1C C2C C3C 173(3) . . . . ?
C8C O2C C5C C6C -6(6) . . . . ?
C8C O2C C5C C4C 171(5) . . . . ?
C4D C5D C6D C7D 0.0 . . . . ?
C4D C5D O2D C8D -11(7) . . . . ?
C5D C4D C3D C2D 0.0 . . . . ?
C5D C6D C7D C2D 0.0 . . . . ?
C6D C5D O2D C8D 170(7) . . . . ?
C6D C7D C2D C3D 0.0 . . . . ?
C6D C7D C2D O1D 175(3) . . . . ?
C7D C2D C3D C4D 0.0 . . . . ?
C7D C2D O1D C1D -137(7) . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D O2D -179.5(10) . . . . ?
C3D C2D O1D C1D 39(8) . . . . ?
C3E C2E C7E C6E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C2E C7E C6E C5E 0.0 . . . . ?
C7E C6E C5E C4E 0.0 . . . . ?
C7E C6E C5E O2E -159(5) . . . . ?
C6E C5E C4E C3E 0.0 . . . . ?
C6E C5E O2E C8E -32(8) . . . . ?
C4E C3E C2E O1E 180(5) . . . . ?
C4E C3E C2E C7E 0.0 . . . . ?
C4E C5E O2E C8E 168(5) . . . . ?
O2E C5E C4E C3E 160(4) . . . . ?
C8B O2B C5B C6B -3(8) . . . . ?
C8B O2B C5B C4B -172(6) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C4B C3B C2B C7B 0.0 . . . . ?
C4B C3B C2B O1B 177(6) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C2B O1B C1B 179(6) . . . . ?
C7B C6B C5B O2B -170(5) . . . . ?
C7B C6B C5B C4B 0.0 . . . . ?
C7B C2B O1B C1B -4(9) . . . . ?
O1B C2B C7B C6B -178(6) . . . . ?
O2A C5A C6A C7A 178(3) . . . . ?
O2A C5A C4A C3A -178(3) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C7A C2A C3A 0.0 . . . . ?
C6A C7A C2A O1A 179.9(10) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C7A C2A O1A C1A 4(6) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C2A O1A C1A -176(6) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
O1A C2A C3A C4A -179.9(10) . . . . ?
C8A O2A C5A C6A -86(5) . . . . ?
C8A O2A C5A C4A 92(5) . . . . ?
O2D C5D C6D C7D 179.5(10) . . . . ?
O1D C2D C3D C4D -175(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 264 electrons were 
found in a volume of 2412Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.8[C4H8O] per formula unit 
which account for 256 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.468 9.0 0.0 ?
2 0.000 0.000 0.680 594.2 66.5 '1.6 C4H8O'
3 0.000 0.500 -0.070 594.2 66.5 '1.6 C4H8O'
4 0.000 0.500 0.718 9.0 0.0 ?
5 0.500 0.500 0.180 594.2 66.5 '1.6 C4H8O'
6 0.500 1.000 0.430 594.2 66.5 '1.6 C4H8O'
7 0.500 0.000 0.218 9.0 0.0 ?
8 0.500 0.500 0.968 9.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.907
_oxdiff_exptl_absorpt_empirical_full_min 0.536
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.939(12)
2 0.061(12)

# start Validation Reply Form
_vrf_PLAT342_ejyjb               
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_rxqt-1
_database_code_depnum_ccdc_archive 'CCDC 2309574'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, 3(C10 H14 O)'
_chemical_formula_sum            'C82 H70 Cu4 I4 N6 O3'
_chemical_formula_weight         1949.20
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.9870(3)
_cell_length_b                   21.9870(3)
_cell_length_c                   40.6983(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19674.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17998
_cell_measurement_temperature    129.99(11)
_cell_measurement_theta_max      69.6490
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    11.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            55511
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.917
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  74.00   0.50    2.00    --   42.30  57.00-180.00  124
  2  ω     14.00  85.00   0.50    2.00    --   42.30 -82.00 -30.00  142
  3  ω    -33.00  31.00   0.50    2.00    --   42.30 -82.00 -90.00  128
  4  ω     73.00 126.00   0.50    2.00    --   42.30  38.00 120.00  106
  5  ω     20.00  66.00   0.50    2.00    --   42.30  38.00 120.00   92
  6  ω     69.00  95.00   0.50    2.00    --  101.60  64.00 150.00   52
  7  ω     87.00 132.00   0.50    2.00    --  101.60  82.00 -90.00   90
  8  ω    146.00 185.00   0.50    2.00    --  101.60  68.00 108.96   78
  9  ω     69.00  95.00   0.50    2.00    --  101.60  64.00  90.00   52
 10  ω    113.00 140.00   0.50    2.00    --  101.60 -77.00  90.00   54
 11  ω    115.00 191.00   0.50    2.00    --  101.60  64.00  90.00  152
 12  ω     72.00 115.00   0.50    2.00    --  101.60  50.00 120.00   86
 13  ω     70.00 190.00   0.50    2.00    --  101.60  50.00 150.00  240
 14  ω     12.00  78.00   0.50    2.00    --  101.60 -64.00  90.00  132
 15  ω    109.00 134.00   0.50    2.00    --  101.60 -64.00  90.00   50
 16  ω     15.00  85.00   0.50    2.00    --  101.60 -77.00  90.00  140
 17  ω     70.00  95.00   0.50    2.00    --  101.60  64.00 120.00   50
 18  ω     68.00  93.00   0.50    2.00    --  101.60  68.00 108.96   50
 19  ω     71.00 182.00   0.50    2.00    --  101.60  48.00 131.83  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471010000
_diffrn_orient_matrix_UB_12      0.0509179000
_diffrn_orient_matrix_UB_13      0.0053086000
_diffrn_orient_matrix_UB_21      0.0512028000
_diffrn_orient_matrix_UB_22      -0.0434823000
_diffrn_orient_matrix_UB_23      -0.0106136000
_diffrn_orient_matrix_UB_31      -0.0081124000
_diffrn_orient_matrix_UB_32      0.0205868000
_diffrn_orient_matrix_UB_33      -0.0359678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                15250
_reflns_number_total             18487
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 5959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         18487
_refine_ls_number_restraints     1045
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.007
_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)+(0.0973P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1474
_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
 C1A-C2A
 1.45 with sigma of 0.01
 C1D-C2D
 1.45 with sigma of 0.01
 C2E-C1E
 1.53 with sigma of 0.01
 C3E-C1E
 2.5 with sigma of 0.02
 C2C-C1C
 1.54 with sigma of 0.01
 C10E-C8E
 1.54 with sigma of 0.01
 C10B-C8B
 1.49 with sigma of 0.01
 C8C-C5C
 1.45 with sigma of 0.01
 C4C-C3C
 1.45 with sigma of 0.01
 C4C-C5C
 1.45 with sigma of 0.01
 C7C-C6C = C6C-C5C = C7C-C2C = C4C-C5C = C4C-C3C
 1.45 with sigma of 0.01
 C8A-C10A = C9A-C8A
 1.54 with sigma of 0.02
 C10D-C8D = C9D-C8D
 1.54 with sigma of 0.01
 O1C-C7C = O1D-C7D = O1E-C7E = O1A-C7A = O1B-C7B
 1.247 with sigma of 0.01
 C5A-C4A
 1.538 with sigma of 0.01
 C8A-C10A
 1.38 with sigma of 0.01
 C10D-C8D
 1.33 with sigma of 0.01
 C9B-C8B
 1.33 with sigma of 0.01
 C9A-C8A
 1.5 with sigma of 0.01
 C8E-C9E
 1.33 with sigma of 0.01
 C3D-C2D
 1.27 with sigma of 0.01
 C7E-C3E
 2.3 with sigma of 0.02
 C9E-C10E
 2.6 with sigma of 0.01
 C5A-C3A = C4E-C2E
 2.48 with sigma of 0.01
 C9A-C8A \\sim C8A-C10A
 with sigma of 0.02
 O1A-C7A \\sim O1B-C7B \\sim O1E-C7E \\sim O1D-C7D \\sim O1C-C7C
 with sigma of 0.02
 C3D-C2D \\sim C3B-C2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10B) \\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C7E)
\\sim Ueq, Uanis(C6E) \\sim Ueq, Uanis(C5E) \\sim Ueq, Uanis(C10E) \\sim Ueq,
Uanis(C8E) \\sim Ueq, Uanis(C9E) \\sim Ueq, Uanis(C10C) \\sim Ueq, Uanis(C1D)
\\sim Ueq, Uanis(C1E) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1C) \\sim Ueq, Uanis(C7C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C9C, C10C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10C, O1C, C7C, C2C, C6C, C1C, C3C, C5C, C4C, C8C, H4Ca, H4Cb, C9C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 O1E, C3E, C7E, C9E, C6E, C2E, C4E, C5E, C8E, C1E, C10E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3E, O1E, C7E, C6E, C2E, C5E, C1E, C4E, C8E, C9E, C10E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C8A, O1A, C7A, C2A, C6A, C1A, C3A, C5A, C9A, C10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C1D, O1D, C7D, C2D, C6D, C3D, C5D, C4D, C8D, C9D, C10D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 O1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C10B, C9B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C44, I1, Cu1, N1, C1, C5, C2, C4, C3, C6, C7, C8, C9, C13, C10, C12, C11, C14,
  N5, C19, C15, N6, C18, C16, C41, C37, C17, C20, C42, C40, C38, C36, C21, C43,
 C45, C39, C35, C22, C34, C23, C26, C46, C33, C24, C25, H26, C47, C32, N2, C48,
 C29, Cu2, C49, C52, C28, C30, I2, C50, C51, C27, C31, N4, N3, H31, Cu3, Cu4,
 I3, I4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
5. Others
 Fixed Sof: O1A(0.5) C1A(0.5) H1Aa(0.5) H1Ab(0.5) H1Ac(0.5) C2A(0.5) C3A(0.5)
 H3A(0.5) C4A(0.5) H4Aa(0.5) H4Ab(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6Aa(0.5)
 H6Ab(0.5) C7A(0.5) C8A(0.5) C9A(0.5) H9Aa(0.5) H9Ab(0.5) H9Ac(0.5) C10A(0.5)
 H10d(0.5) H10e(0.5) O1D(0.5) C1D(0.5) H1Da(0.5) H1Db(0.5) H1Dc(0.5) C2D(0.5)
 C3D(0.5) H3D(0.5) C4D(0.5) H4Da(0.5) H4Db(0.5) C5D(0.5) H5D(0.5) C6D(0.5)
 H6Da(0.5) H6Db(0.5) C7D(0.5) C8D(0.5) C9D(0.5) H9Da(0.5) H9Db(0.5) H9Dc(0.5)
 C10D(0.5) H10f(0.5) H10g(0.5) O1C(0.5) C1C(0.5) H1Ca(0.5) H1Cb(0.5) H1Cc(0.5)
 C2C(0.5) C3C(0.5) H3C(0.5) C4C(0.5) H4Ca(0.5) H4Cb(0.5) C5C(0.5) H5C(0.5)
 C6C(0.5) H6Ca(0.5) H6Cb(0.5) C7C(0.5) C8C(0.5) C9C(0.5) H9Ca(0.5) H9Cb(0.5)
 H9Cc(0.5) C10C(0.5) H10h(0.5) H10i(0.5) O1E(0.5) C3E(0.5) H3E(0.5) C7E(0.5)
 C9E(0.5) H9Ea(0.5) H9Eb(0.5) C6E(0.5) H6Ea(0.5) H6Eb(0.5) C2E(0.5) C4E(0.5)
 H4Ea(0.5) H4Eb(0.5) C5E(0.5) H5E(0.5) C8E(0.5) C1E(0.5) H1Ea(0.5) H1Eb(0.5)
 H1Ec(0.5) C10E(0.5) H10j(0.5) H10k(0.5) H10l(0.5)
6.a Ternary CH refined with riding coordinates:
 C5B(H5B), C5A(H5A), C5D(H5D), C5C(H5C), C5E(H5E)
6.b Secondary CH2 refined with riding coordinates:
 C4B(H4Ba,H4Bb), C6B(H6Ba,H6Bb), C4A(H4Aa,H4Ab), C6A(H6Aa,H6Ab), C4D(H4Da,
 H4Db), C6D(H6Da,H6Db), C4C(H4Ca,H4Cb), C6C(H6Ca,H6Cb), C6E(H6Ea,H6Eb),
 C4E(H4Ea,H4Eb)
6.c Me refined with riding coordinates:
 C10B(H10a,H10b,H10c), C1A(H1Aa,H1Ab,H1Ac), C1D(H1Da,H1Db,H1Dc), C9C(H9Ca,H9Cb,
 H9Cc), C1E(H1Ea,H1Eb,H1Ec), C10E(H10j,H10k,H10l)
6.d Aromatic/amide H refined with riding coordinates:
 C39(H39), C2(H2), C1(H1), C5(H5), C4(H4), C9(H9), C10(H10), C13(H13),
 C19(H19), C17(H17), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C42(H42),
  C43(H43), C45(H45), C36(H36), C35(H35), C28(H28), C27(H27), C30(H30),
 C31(H31), C49(H49), C50(H50), C51(H51), C52(H52), C3B(H3B), C3A(H3A), C3D(H3D),
  C3C(H3C), C3E(H3E)
6.e X=CH2 refined with riding coordinates:
 C9B(H9Ba,H9Bb), C10A(H10d,H10e), C10D(H10f,H10g), C10C(H10h,H10i), C9E(H9Ea,
 H9Eb)
6.f Idealised Me refined as rotating group:
 C1B(H1Ba,H1Bb,H1Bc), C9A(H9Aa,H9Ab,H9Ac), C9D(H9Da,H9Db,H9Dc), C1C(H1Ca,H1Cb,
 H1Cc)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.40360(3) 1.17063(3) 0.18979(2) 0.06658(18) Uani 1 1 d . . . . .
I2 I 0.39261(3) 0.37610(3) 0.18633(2) 0.06665(19) Uani 1 1 d . . . . .
I4 I 0.01249(3) 0.78602(3) 0.76252(2) 0.06560(18) Uani 1 1 d . . . . .
I3 I 0.80687(3) 0.77203(3) 0.76942(2) 0.06484(18) Uani 1 1 d . . . . .
Cu1 Cu 0.41244(8) 1.21793(7) 0.24997(4) 0.0642(4) Uani 1 1 d . . . . .
Cu2 Cu 0.40375(8) 0.33780(7) 0.24763(4) 0.0671(4) Uani 1 1 d . . . . .
Cu3 Cu 0.84046(8) 0.77127(8) 0.70695(4) 0.0666(4) Uani 1 1 d . . . . .
Cu4 Cu -0.03783(8) 0.77759(8) 0.70264(4) 0.0676(4) Uani 1 1 d . . . . .
N6 N 0.4057(4) 0.7737(4) 0.4934(2) 0.0623(19) Uani 1 1 d . . . . .
N5 N 0.4096(4) 0.7757(4) 0.4596(2) 0.0615(19) Uani 1 1 d . . . . .
N1 N 0.4197(4) 1.1487(4) 0.2823(2) 0.0606(18) Uani 1 1 d . . . . .
N4 N 0.7672(4) 0.7657(5) 0.6772(2) 0.070(2) Uani 1 1 d . . . . .
N3 N 0.0312(4) 0.7723(4) 0.6701(2) 0.0659(19) Uani 1 1 d . . . . .
N2 N 0.4105(5) 0.4101(4) 0.2782(2) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.3225(5) 0.7710(5) 0.5680(3) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.332216 0.769933 0.590769 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4237(5) 1.0544(5) 0.3279(3) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.4188(7) 1.0438(6) 0.2946(3) 0.084(3) Uani 1 1 d . . . . .
H2 H 0.417917 1.003145 0.286741 0.100 Uiso 1 1 calc R U . . .
C1 C 0.4152(7) 1.0912(5) 0.2727(3) 0.079(3) Uani 1 1 d . . . . .
H1 H 0.409349 1.082594 0.250092 0.095 Uiso 1 1 calc R U . . .
C5 C 0.4256(7) 1.1601(6) 0.3144(3) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.428571 1.201241 0.321422 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4276(6) 1.1146(5) 0.3380(3) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.431464 1.124399 0.360626 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4243(5) 1.0048(6) 0.3514(3) 0.070(3) Uani 1 1 d . . . . .
C7 C 0.4263(5) 0.9648(6) 0.3706(3) 0.067(3) Uani 1 1 d . . . . .
C8 C 0.4259(5) 0.9165(5) 0.3944(3) 0.063(2) Uani 1 1 d . . . . .
C9 C 0.4214(5) 0.9315(5) 0.4277(3) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.421661 0.973096 0.433928 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4166(5) 0.8875(5) 0.4516(3) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.413795 0.897928 0.474162 0.075 Uiso 1 1 calc R U . . .
C11 C 0.4159(5) 0.8268(5) 0.4412(2) 0.0574(19) Uani 1 1 d . . . . .
C12 C 0.4186(4) 0.8101(5) 0.4084(2) 0.0547(18) Uani 1 1 d . . . . .
C13 C 0.4230(5) 0.8570(5) 0.3842(3) 0.066(2) Uani 1 1 d . . . . .
H13 H 0.423925 0.847217 0.361454 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4143(5) 0.7455(5) 0.4073(2) 0.059(2) Uani 1 1 d . . . . .
C19 C 0.4156(5) 0.7017(5) 0.3818(3) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.419107 0.714103 0.359505 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4119(6) 0.6411(6) 0.3897(3) 0.075(3) Uani 1 1 d . . . . .
C17 C 0.4065(6) 0.6225(6) 0.4227(3) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.404138 0.580246 0.427489 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4044(6) 0.6637(5) 0.4484(3) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.399256 0.651297 0.470611 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4104(5) 0.7254(5) 0.4394(3) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.4136(6) 0.5944(6) 0.3649(3) 0.079(3) Uani 1 1 d . . . . .
C21 C 0.4169(7) 0.5556(6) 0.3450(3) 0.083(3) Uani 1 1 d . . . . .
C22 C 0.4170(5) 0.5066(6) 0.3225(3) 0.071(2) Uani 1 1 d . . . . .
C23 C 0.4106(7) 0.4466(6) 0.3329(3) 0.083(3) Uani 1 1 d . . . . .
H23 H 0.407640 0.437855 0.355716 0.100 Uiso 1 1 calc R U . . .
C24 C 0.4087(6) 0.3998(6) 0.3104(3) 0.077(3) Uani 1 1 d . . . . .
H24 H 0.405955 0.359053 0.318139 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4173(5) 0.4671(5) 0.2679(3) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.420125 0.474248 0.244913 0.078 Uiso 1 1 calc R U . . .
C26 C 0.4206(6) 0.5167(6) 0.2890(3) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.425308 0.556715 0.280537 0.086 Uiso 1 1 calc R U . . .
C41 C 0.4560(5) 0.7670(5) 0.5141(2) 0.0572(18) Uani 1 1 d . . . . .
C42 C 0.5165(5) 0.7634(5) 0.5066(3) 0.068(2) Uani 1 1 d . . . . .
H42 H 0.529891 0.765002 0.484398 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5565(6) 0.7576(6) 0.5311(3) 0.075(3) Uani 1 1 d . . . . .
H43 H 0.598648 0.754173 0.526394 0.090 Uiso 1 1 calc R U . . .
C44 C 0.5361(6) 0.7564(6) 0.5643(3) 0.071(2) Uani 1 1 d . . . . .
C45 C 0.4756(5) 0.7583(5) 0.5716(3) 0.066(2) Uani 1 1 d . . . . .
H45 H 0.462232 0.755512 0.593707 0.080 Uiso 1 1 calc R U . . .
C40 C 0.4340(5) 0.7643(5) 0.5463(2) 0.060(2) Uani 1 1 d . . . . .
C38 C 0.3683(5) 0.7691(5) 0.5452(2) 0.0584(19) Uani 1 1 d . . . . .
C37 C 0.3518(5) 0.7757(5) 0.5116(2) 0.0581(19) Uani 1 1 d . . . . .
C36 C 0.2923(5) 0.7804(6) 0.5006(3) 0.070(3) Uani 1 1 d . . . . .
H36 H 0.283100 0.784112 0.477848 0.084 Uiso 1 1 calc R U . . .
C35 C 0.2474(6) 0.7796(6) 0.5239(3) 0.075(3) Uani 1 1 d . . . . .
H35 H 0.206060 0.782443 0.517250 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2618(6) 0.7745(6) 0.5582(3) 0.072(3) Uani 1 1 d . . . . .
C33 C 0.2148(6) 0.7728(6) 0.5814(3) 0.076(3) Uani 1 1 d . . . . .
C32 C 0.1739(6) 0.7698(6) 0.6013(3) 0.076(3) Uani 1 1 d . . . . .
C29 C 0.1239(5) 0.7686(5) 0.6243(3) 0.068(2) Uani 1 1 d . . . . .
C28 C 0.1374(6) 0.7620(6) 0.6584(3) 0.077(3) Uani 1 1 d . . . . .
H28 H 0.177823 0.755238 0.665821 0.093 Uiso 1 1 calc R U . . .
C27 C 0.0899(5) 0.7659(6) 0.6801(3) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.098235 0.763968 0.702952 0.088 Uiso 1 1 calc R U . . .
C30 C 0.0648(5) 0.7739(5) 0.6146(3) 0.069(2) Uani 1 1 d . . . . .
H30 H 0.054773 0.775884 0.591923 0.083 Uiso 1 1 calc R U . . .
C31 C 0.0205(5) 0.7764(5) 0.6378(3) 0.066(2) Uani 1 1 d . . . . .
H31 H -0.020406 0.781273 0.630760 0.079 Uiso 1 1 calc R U . . .
C46 C 0.5814(6) 0.7536(7) 0.5896(4) 0.085(3) Uani 1 1 d . . . . .
C47 C 0.6208(7) 0.7514(7) 0.6100(3) 0.087(4) Uani 1 1 d . . . . .
C48 C 0.6706(6) 0.7548(6) 0.6332(3) 0.078(3) Uani 1 1 d . . . . .
C49 C 0.6628(6) 0.7413(8) 0.6658(3) 0.092(4) Uani 1 1 d . . . . .
H49 H 0.624349 0.728139 0.673731 0.110 Uiso 1 1 calc R U . . .
C50 C 0.7125(5) 0.7471(7) 0.6875(3) 0.080(3) Uani 1 1 d . . . . .
H50 H 0.707014 0.737414 0.710016 0.096 Uiso 1 1 calc R U . . .
C51 C 0.7733(7) 0.7776(9) 0.6446(3) 0.106(6) Uani 1 1 d . . . . .
H51 H 0.811340 0.792170 0.636862 0.128 Uiso 1 1 calc R U . . .
C52 C 0.7283(7) 0.7697(9) 0.6230(3) 0.098(5) Uani 1 1 d . . . . .
H52 H 0.736328 0.774527 0.600210 0.118 Uiso 1 1 calc R U . . .
O1B O 0.3009(7) 0.9364(8) 0.2694(4) 0.152(5) Uani 1 1 d D . . . .
C1B C 0.4033(9) 0.8715(8) 0.2862(5) 0.114(5) Uani 1 1 d . . . . .
H1BA H 0.437026 0.894041 0.296116 0.171 Uiso 1 1 calc R U . . .
H1BB H 0.412687 0.827915 0.286262 0.171 Uiso 1 1 calc R U . . .
H1BC H 0.366065 0.878682 0.298894 0.171 Uiso 1 1 calc R U . . .
C2B C 0.3945(8) 0.8916(7) 0.2531(5) 0.105(4) Uani 1 1 d D . . . .
C3B C 0.4325(10) 0.8854(10) 0.2298(6) 0.132(6) Uani 1 1 d D . . . .
H3B H 0.469769 0.866949 0.235998 0.159 Uiso 1 1 calc R U . . .
C4B C 0.4283(11) 0.9035(11) 0.1915(6) 0.147(6) Uani 1 1 d . . . . .
H4BA H 0.449535 0.942367 0.187271 0.176 Uiso 1 1 calc R U . . .
H4BB H 0.446642 0.871412 0.177598 0.176 Uiso 1 1 calc R U . . .
C5B C 0.3597(11) 0.9096(9) 0.1844(6) 0.131(5) Uani 1 1 d . . . . .
H5B H 0.340530 0.868427 0.185783 0.157 Uiso 1 1 calc R U . . .
C6B C 0.3298(11) 0.9537(11) 0.2129(6) 0.142(7) Uani 1 1 d . . . . .
H6BA H 0.348584 0.994543 0.211597 0.171 Uiso 1 1 calc R U . . .
H6BB H 0.285693 0.958276 0.208702 0.171 Uiso 1 1 calc R U . . .
C7B C 0.3389(9) 0.9286(10) 0.2470(5) 0.128(6) Uani 1 1 d D . . . .
C8B C 0.3447(15) 0.9375(13) 0.1512(7) 0.181(9) Uani 1 1 d D . . . .
C10B C 0.3842(16) 0.9900(15) 0.1399(9) 0.230(14) Uani 1 1 d D U . . .
H10A H 0.405887 1.007156 0.158854 0.345 Uiso 1 1 calc R U . . .
H10B H 0.413770 0.975387 0.123733 0.345 Uiso 1 1 calc R U . . .
H10C H 0.358626 1.021470 0.129966 0.345 Uiso 1 1 calc R U . . .
C9B C 0.310(2) 0.905(2) 0.1305(10) 0.28(2) Uani 1 1 d D . . . .
H9BA H 0.309234 0.915182 0.107751 0.337 Uiso 1 1 calc R U . . .
H9BB H 0.285682 0.872738 0.138523 0.337 Uiso 1 1 calc R U . . .
O1A O 0.2394(11) 0.8201(11) 0.1987(5) 0.109(6) Uani 0.5 1 d D . P . .
C1A C 0.159(3) 0.7561(18) 0.1623(9) 0.149(13) Uani 0.5 1 d D . P . .
H1AA H 0.123233 0.737049 0.152457 0.223 Uiso 0.5 1 calc R U P . .
H1AB H 0.181073 0.779330 0.145526 0.223 Uiso 0.5 1 calc R U P . .
H1AC H 0.185905 0.724533 0.171275 0.223 Uiso 0.5 1 calc R U P . .
C2A C 0.1404(19) 0.7965(15) 0.1884(7) 0.110(7) Uani 0.5 1 d D . P . .
C3A C 0.082(2) 0.805(2) 0.1998(9) 0.151(14) Uani 0.5 1 d D . P . .
H3A H 0.051569 0.782718 0.188571 0.181 Uiso 0.5 1 calc R U P . .
C4A C 0.0584(13) 0.847(2) 0.2283(9) 0.123(10) Uani 0.5 1 d D . P . .
H4AA H 0.041667 0.885123 0.219529 0.148 Uiso 0.5 1 calc R U P . .
H4AB H 0.026144 0.825606 0.240954 0.148 Uiso 0.5 1 calc R U P . .
C5A C 0.1140(14) 0.859(2) 0.2504(8) 0.119(9) Uani 0.5 1 d D . P . .
H5A H 0.124455 0.819322 0.260635 0.143 Uiso 0.5 1 calc R U P . .
C6A C 0.1659(13) 0.8747(16) 0.2295(7) 0.097(7) Uani 0.5 1 d . . P . .
H6AA H 0.201202 0.883410 0.243898 0.116 Uiso 0.5 1 calc R U P . .
H6AB H 0.156207 0.912530 0.217450 0.116 Uiso 0.5 1 calc R U P . .
C7A C 0.1842(12) 0.8275(15) 0.2053(7) 0.099(6) Uani 0.5 1 d D . P . .
C8A C 0.1038(12) 0.8988(17) 0.2765(8) 0.110(8) Uani 0.5 1 d D . P . .
C9A C 0.1487(14) 0.907(2) 0.3036(8) 0.141(16) Uani 0.5 1 d D . P . .
H9AA H 0.129538 0.897566 0.324679 0.211 Uiso 0.5 1 calc R U P . .
H9AB H 0.162675 0.949637 0.303837 0.211 Uiso 0.5 1 calc R U P . .
H9AC H 0.183569 0.880269 0.300045 0.211 Uiso 0.5 1 calc R U P . .
C10A C 0.0482(13) 0.928(2) 0.2843(12) 0.145(16) Uani 0.5 1 d D . P . .
H10D H 0.013284 0.920548 0.271115 0.174 Uiso 0.5 1 calc R U P . .
H10E H 0.045739 0.953885 0.302782 0.174 Uiso 0.5 1 calc R U P . .
O1D O 0.7587(15) 0.5829(16) 0.4991(11) 0.174(12) Uani 0.5 1 d D . P . .
C1D C 0.692(3) 0.588(3) 0.5686(15) 0.215(19) Uani 0.5 1 d D U P . .
H1DA H 0.736170 0.583964 0.565839 0.323 Uiso 0.5 1 calc R U P . .
H1DB H 0.683617 0.623333 0.582802 0.323 Uiso 0.5 1 calc R U P . .
H1DC H 0.675608 0.551385 0.578721 0.323 Uiso 0.5 1 calc R U P . .
C2D C 0.664(2) 0.598(4) 0.5368(15) 0.22(3) Uani 0.5 1 d D . P . .
C3D C 0.608(2) 0.605(2) 0.5302(12) 0.144(11) Uani 0.5 1 d D . P . .
H3D H 0.583674 0.611818 0.549181 0.172 Uiso 0.5 1 calc R U P . .
C4D C 0.5740(17) 0.6059(14) 0.5013(9) 0.107(7) Uani 0.5 1 d . . P . .
H4DA H 0.542519 0.637987 0.502406 0.129 Uiso 0.5 1 calc R U P . .
H4DB H 0.553426 0.566214 0.498191 0.129 Uiso 0.5 1 calc R U P . .
C5D C 0.6151(17) 0.6176(15) 0.4738(11) 0.112(7) Uani 0.5 1 d . . P . .
H5D H 0.633993 0.658466 0.477308 0.135 Uiso 0.5 1 calc R U P . .
C6D C 0.6643(17) 0.5719(17) 0.4739(11) 0.118(8) Uani 0.5 1 d . . P . .
H6DA H 0.647110 0.530504 0.476262 0.142 Uiso 0.5 1 calc R U P . .
H6DB H 0.687473 0.573734 0.453052 0.142 Uiso 0.5 1 calc R U P . .
C7D C 0.7019(16) 0.585(2) 0.5002(15) 0.151(12) Uani 0.5 1 d D . P . .
C8D C 0.5823(12) 0.6190(10) 0.4406(7) 0.101(6) Uani 0.5 1 d D . P . .
C9D C 0.5587(15) 0.5586(12) 0.4265(8) 0.105(8) Uani 0.5 1 d D . P . .
H9DA H 0.532771 0.566766 0.407416 0.157 Uiso 0.5 1 calc R U P . .
H9DB H 0.534980 0.537242 0.443338 0.157 Uiso 0.5 1 calc R U P . .
H9DC H 0.593171 0.533258 0.419815 0.157 Uiso 0.5 1 calc R U P . .
C10D C 0.5742(11) 0.6702(13) 0.4195(9) 0.105(8) Uani 0.5 1 d D . P . .
H10F H 0.590036 0.708712 0.425629 0.126 Uiso 0.5 1 calc R U P . .
H10G H 0.552898 0.665697 0.399322 0.126 Uiso 0.5 1 calc R U P . .
O1C O 0.5907(16) 0.593(2) 0.7054(10) 0.198(12) Uani 0.5 1 d D U P . .
C1C C 0.708(2) 0.5843(17) 0.6691(9) 0.143(11) Uani 0.5 1 d D . P . .
H1CA H 0.738974 0.613584 0.662463 0.215 Uiso 0.5 1 calc R U P . .
H1CB H 0.669048 0.594752 0.658516 0.215 Uiso 0.5 1 calc R U P . .
H1CC H 0.720013 0.543312 0.662491 0.215 Uiso 0.5 1 calc R U P . .
C2C C 0.6998(16) 0.5865(15) 0.7067(9) 0.124(8) Uani 0.5 1 d D . P . .
C3C C 0.7435(17) 0.5921(14) 0.7253(8) 0.116(8) Uani 0.5 1 d D . P . .
H3C H 0.782275 0.592528 0.715016 0.139 Uiso 0.5 1 calc R U P . .
C4C C 0.7440(10) 0.5983(11) 0.7608(8) 0.102(6) Uani 0.5 1 d D . P . .
H4CA H 0.759074 0.559972 0.770616 0.122 Uiso 0.5 1 calc R U P . .
H4CB H 0.772600 0.631138 0.766959 0.122 Uiso 0.5 1 calc R U P . .
C5C C 0.6845(9) 0.6120(14) 0.7743(7) 0.101(7) Uani 0.5 1 d D . P . .
H5C H 0.679293 0.656277 0.769501 0.122 Uiso 0.5 1 calc R U P . .
C6C C 0.6346(17) 0.584(2) 0.7569(8) 0.145(14) Uani 0.5 1 d D . P . .
H6CA H 0.596658 0.605376 0.763013 0.174 Uiso 0.5 1 calc R U P . .
H6CB H 0.630763 0.541388 0.764516 0.174 Uiso 0.5 1 calc R U P . .
C7C C 0.6391(14) 0.583(2) 0.7211(8) 0.131(8) Uani 0.5 1 d D U P . .
C8C C 0.6844(19) 0.6094(16) 0.8102(7) 0.118(8) Uani 0.5 1 d D . P . .
C9C C 0.733(2) 0.614(3) 0.8287(13) 0.18(2) Uani 0.5 1 d . . P . .
H9CA H 0.769377 0.613082 0.814806 0.265 Uiso 0.5 1 calc R U P . .
H9CB H 0.731673 0.652182 0.840980 0.265 Uiso 0.5 1 calc R U P . .
H9CC H 0.734225 0.579675 0.844129 0.265 Uiso 0.5 1 calc R U P . .
C10C C 0.629(2) 0.610(3) 0.8244(15) 0.176(15) Uani 0.5 1 d . U P . .
H10H H 0.625043 0.612877 0.847573 0.211 Uiso 0.5 1 calc R U P . .
H10I H 0.593254 0.606337 0.811142 0.211 Uiso 0.5 1 calc R U P . .
O1E O 0.4091(15) 0.5649(11) 0.5185(10) 0.150(7) Uani 0.5 1 d D . P . .
C3E C 0.325(2) 0.607(2) 0.5670(12) 0.161(10) Uani 0.5 1 d D U P . .
H3E H 0.284413 0.615414 0.572621 0.194 Uiso 0.5 1 calc R U P . .
C7E C 0.419(2) 0.582(3) 0.5473(11) 0.180(10) Uani 0.5 1 d D U P . .
C9E C 0.515(3) 0.603(3) 0.6203(16) 0.212(19) Uani 0.5 1 d D U P . .
H9EA H 0.526843 0.614412 0.598802 0.255 Uiso 0.5 1 calc R U P . .
H9EB H 0.541239 0.610002 0.638406 0.255 Uiso 0.5 1 calc R U P . .
C6E C 0.447(3) 0.583(3) 0.5689(16) 0.172(10) Uani 0.5 1 d . U P . .
H6EA H 0.463521 0.625258 0.570758 0.207 Uiso 0.5 1 calc R U P . .
H6EB H 0.482373 0.556505 0.564582 0.207 Uiso 0.5 1 calc R U P . .
C2E C 0.332(2) 0.594(3) 0.5355(12) 0.174(11) Uani 0.5 1 d D U P . .
C4E C 0.363(2) 0.6108(15) 0.5931(10) 0.140(8) Uani 0.5 1 d D . P . .
H4EA H 0.337363 0.604691 0.612804 0.168 Uiso 0.5 1 calc R U P . .
H4EB H 0.376932 0.653682 0.593888 0.168 Uiso 0.5 1 calc R U P . .
C5E C 0.426(3) 0.568(3) 0.5991(17) 0.175(10) Uani 0.5 1 d . U P . .
H5E H 0.413291 0.524462 0.598545 0.211 Uiso 0.5 1 calc R U P . .
C8E C 0.461(2) 0.577(3) 0.6252(11) 0.185(12) Uani 0.5 1 d D U P . .
C1E C 0.279(3) 0.590(3) 0.5114(14) 0.21(2) Uani 0.5 1 d D U P . .
H1EA H 0.294165 0.579725 0.489533 0.318 Uiso 0.5 1 calc R U P . .
H1EB H 0.250152 0.558913 0.518764 0.318 Uiso 0.5 1 calc R U P . .
H1EC H 0.258323 0.629644 0.510604 0.318 Uiso 0.5 1 calc R U P . .
C10E C 0.434(3) 0.551(3) 0.6575(13) 0.182(15) Uani 0.5 1 d D U P . .
H10J H 0.462692 0.559315 0.675575 0.273 Uiso 0.5 1 calc R U P . .
H10K H 0.395195 0.570547 0.662170 0.273 Uiso 0.5 1 calc R U P . .
H10L H 0.428568 0.507130 0.655289 0.273 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6679(17) . ?
I1 Cu3 2.7039(19) 5_454 ?
I1 Cu4 2.7318(19) 5_554 ?
I2 Cu2 2.6446(18) . ?
I2 Cu3 2.7077(18) 5_444 ?
I2 Cu4 2.7333(19) 5_544 ?
I4 Cu1 2.7097(19) 5_445 ?
I4 Cu2 2.7166(19) 5_455 ?
I4 Cu4 2.6829(18) . ?
I3 Cu1 2.7258(18) 5_545 ?
I3 Cu2 2.7231(19) 5 ?
I3 Cu3 2.6477(17) . ?
Cu1 Cu2 2.644(2) 1_565 ?
Cu1 Cu3 2.635(2) 5_454 ?
Cu1 Cu4 2.574(2) 5_554 ?
Cu1 N1 2.018(9) . ?
Cu2 Cu3 2.611(2) 5_444 ?
Cu2 Cu4 2.599(2) 5_544 ?
Cu2 N2 2.024(9) . ?
Cu3 Cu4 2.685(2) 1_655 ?
Cu3 N4 2.019(9) . ?
Cu4 N3 2.018(9) . ?
N6 N5 1.381(10) . ?
N6 C41 1.397(13) . ?
N6 C37 1.396(13) . ?
N5 C11 1.357(13) . ?
N5 C15 1.377(13) . ?
N1 C1 1.326(15) . ?
N1 C5 1.338(15) . ?
N4 C50 1.339(16) . ?
N4 C51 1.356(17) . ?
N3 C27 1.361(16) . ?
N3 C31 1.336(15) . ?
N2 C24 1.333(15) . ?
N2 C25 1.330(15) . ?
C39 H39 0.9500 . ?
C39 C38 1.370(15) . ?
C39 C34 1.396(17) . ?
C3 C2 1.379(17) . ?
C3 C4 1.388(17) . ?
C3 C6 1.449(15) . ?
C2 H2 0.9500 . ?
C2 C1 1.375(16) . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.388(16) . ?
C4 H4 0.9500 . ?
C6 C7 1.177(15) . ?
C7 C8 1.438(15) . ?
C8 C9 1.398(16) . ?
C8 C13 1.373(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(15) . ?
C11 C12 1.385(14) . ?
C12 C13 1.429(14) . ?
C12 C14 1.426(15) . ?
C13 H13 0.9500 . ?
C14 C19 1.414(14) . ?
C14 C15 1.384(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(17) . ?
C18 C17 1.409(17) . ?
C18 C20 1.440(17) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.411(15) . ?
C20 C21 1.180(17) . ?
C21 C22 1.414(17) . ?
C22 C23 1.392(18) . ?
C22 C26 1.387(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.389(16) . ?
C26 H26 0.9500 . ?
C41 C42 1.369(15) . ?
C41 C40 1.400(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.336(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.422(17) . ?
C44 C45 1.364(17) . ?
C44 C46 1.434(17) . ?
C45 H45 0.9500 . ?
C45 C40 1.382(15) . ?
C40 C38 1.448(16) . ?
C38 C37 1.423(14) . ?
C37 C36 1.387(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.370(16) . ?
C35 H35 0.9500 . ?
C35 C34 1.437(17) . ?
C34 C33 1.401(16) . ?
C33 C32 1.210(16) . ?
C32 C29 1.446(15) . ?
C29 C28 1.426(17) . ?
C29 C30 1.363(17) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(16) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.359(15) . ?
C31 H31 0.9500 . ?
C46 C47 1.199(18) . ?
C47 C48 1.449(17) . ?
C48 C49 1.372(19) . ?
C48 C52 1.374(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.409(18) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.335(19) . ?
C52 H52 0.9500 . ?
O1B C7B 1.249(11) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.43(3) . ?
C2B C3B 1.27(2) . ?
C2B C7B 1.49(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.61(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.54(3) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.65(3) . ?
C5B C8B 1.52(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.51(3) . ?
C8B C10B 1.516(14) . ?
C8B C9B 1.342(14) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C9B H9BA 0.9500 . ?
C9B H9BB 0.9500 . ?
O1A C7A 1.254(12) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.445(14) . ?
C2A C3A 1.38(6) . ?
C2A C7A 1.37(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.57(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.541(14) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.46(5) . ?
C5A C8A 1.39(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.49(4) . ?
C8A C9A 1.492(12) . ?
C8A C10A 1.411(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9500 . ?
C10A H10E 0.9500 . ?
O1D C7D 1.250(12) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D C2D 1.452(14) . ?
C2D C3D 1.272(14) . ?
C2D C7D 1.73(8) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.39(6) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.46(5) . ?
C5D H5D 1.0000 . ?
C5D C6D 1.48(5) . ?
C5D C8D 1.53(5) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C7D 1.38(6) . ?
C8D C9D 1.536(14) . ?
C8D C10D 1.426(10) . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D H10F 0.9500 . ?
C10D H10G 0.9500 . ?
O1C C7C 1.257(12) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C2C 1.538(14) . ?
C2C C3C 1.23(5) . ?
C2C C7C 1.461(14) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.451(10) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.450(10) . ?
C5C H5C 1.0000 . ?
C5C C6C 1.445(14) . ?
C5C C8C 1.463(14) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.458(14) . ?
C8C C9C 1.31(6) . ?
C8C C10C 1.35(6) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10H 0.9500 . ?
C10C H10I 0.9500 . ?
O1E C7E 1.254(12) . ?
C3E H3E 0.9500 . ?
C3E C2E 1.32(6) . ?
C3E C4E 1.35(5) . ?
C7E C6E 1.07(7) . ?
C7E C2E 1.99(7) . ?
C9E H9EA 0.9500 . ?
C9E H9EB 0.9500 . ?
C9E C8E 1.336(14) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C6E C5E 1.36(7) . ?
C2E C1E 1.527(14) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.68(7) . ?
C5E H5E 1.0000 . ?
C5E C8E 1.33(7) . ?
C8E C10E 1.543(14) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C10E H10J 0.9800 . ?
C10E H10K 0.9800 . ?
C10E H10L 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
Cu1 I1 Cu3 58.76(5) . 5_454 ?
Cu1 I1 Cu4 56.93(5) . 5_554 ?
Cu3 I1 Cu4 59.21(5) 5_454 5_554 ?
Cu2 I2 Cu3 58.38(5) . 5_444 ?
Cu2 I2 Cu4 57.78(5) . 5_544 ?
Cu3 I2 Cu4 59.15(5) 5_444 5_544 ?
Cu1 I4 Cu2 58.33(5) 5_445 5_455 ?
Cu4 I4 Cu1 57.03(5) . 5_445 ?
Cu4 I4 Cu2 57.54(5) . 5_455 ?
Cu2 I3 Cu1 58.07(5) 5 5_545 ?
Cu3 I3 Cu1 58.72(5) . 5_545 ?
Cu3 I3 Cu2 58.16(5) . 5 ?
I1 Cu1 I4 116.59(6) . 5_554 ?
I1 Cu1 I3 112.01(6) . 5_454 ?
I4 Cu1 I3 113.29(6) 5_554 5_454 ?
Cu2 Cu1 I1 110.50(6) 1_565 . ?
Cu2 Cu1 I4 60.97(6) 1_565 5_554 ?
Cu2 Cu1 I3 60.91(6) 1_565 5_454 ?
Cu3 Cu1 I1 61.30(5) 5_454 . ?
Cu3 Cu1 I4 111.52(7) 5_454 5_554 ?
Cu3 Cu1 I3 59.16(5) 5_454 5_454 ?
Cu3 Cu1 Cu2 59.28(6) 5_454 1_565 ?
Cu4 Cu1 I1 62.78(5) 5_554 . ?
Cu4 Cu1 I4 60.97(6) 5_554 5_554 ?
Cu4 Cu1 I3 110.89(7) 5_554 5_454 ?
Cu4 Cu1 Cu2 59.72(6) 5_554 1_565 ?
Cu4 Cu1 Cu3 62.04(7) 5_554 5_454 ?
N1 Cu1 I1 108.1(3) . . ?
N1 Cu1 I4 103.2(3) . 5_554 ?
N1 Cu1 I3 102.0(3) . 5_454 ?
N1 Cu1 Cu2 141.3(3) . 1_565 ?
N1 Cu1 Cu3 144.7(3) . 5_454 ?
N1 Cu1 Cu4 147.0(3) . 5_554 ?
I2 Cu2 I4 115.18(7) . 5_544 ?
I2 Cu2 I3 113.82(7) . 5_444 ?
I4 Cu2 I3 113.16(6) 5_544 5_444 ?
Cu1 Cu2 I2 110.98(6) 1_545 . ?
Cu1 Cu2 I4 60.70(6) 1_545 5_544 ?
Cu1 Cu2 I3 61.02(5) 1_545 5_444 ?
Cu3 Cu2 I2 62.02(5) 5_444 . ?
Cu3 Cu2 I4 112.07(7) 5_444 5_544 ?
Cu3 Cu2 I3 59.48(5) 5_444 5_444 ?
Cu3 Cu2 Cu1 60.19(7) 5_444 1_545 ?
Cu4 Cu2 I2 62.82(5) 5_544 . ?
Cu4 Cu2 I4 60.58(6) 5_544 5_544 ?
Cu4 Cu2 I3 110.21(7) 5_544 5_444 ?
Cu4 Cu2 Cu1 58.80(6) 5_544 1_545 ?
Cu4 Cu2 Cu3 62.05(7) 5_544 5_444 ?
N2 Cu2 I2 109.7(3) . . ?
N2 Cu2 I4 97.4(3) . 5_544 ?
N2 Cu2 I3 105.9(3) . 5_444 ?
N2 Cu2 Cu1 139.1(3) . 1_545 ?
N2 Cu2 Cu3 150.3(3) . 5_444 ?
N2 Cu2 Cu4 142.9(3) . 5_544 ?
I1 Cu3 I2 113.52(6) 5_545 5 ?
I3 Cu3 I1 113.36(6) . 5_545 ?
I3 Cu3 I2 114.22(6) . 5 ?
I3 Cu3 Cu4 109.90(7) . 1_655 ?
Cu1 Cu3 I1 59.94(5) 5_545 5_545 ?
Cu1 Cu3 I2 109.30(7) 5_545 5 ?
Cu1 Cu3 I3 62.12(5) 5_545 . ?
Cu1 Cu3 Cu4 57.86(6) 5_545 1_655 ?
Cu2 Cu3 I1 110.40(7) 5 5_545 ?
Cu2 Cu3 I2 59.59(5) 5 5 ?
Cu2 Cu3 I3 62.37(5) 5 . ?
Cu2 Cu3 Cu1 60.53(6) 5 5_545 ?
Cu2 Cu3 Cu4 58.76(7) 5 1_655 ?
Cu4 Cu3 I1 60.91(6) 1_655 5_545 ?
Cu4 Cu3 I2 60.90(6) 1_655 5 ?
N4 Cu3 I1 101.8(3) . 5_545 ?
N4 Cu3 I2 101.7(3) . 5 ?
N4 Cu3 I3 110.8(3) . . ?
N4 Cu3 Cu1 148.3(3) . 5_545 ?
N4 Cu3 Cu2 147.1(3) . 5 ?
N4 Cu3 Cu4 139.3(3) . 1_655 ?
I1 Cu4 I2 111.84(6) 5_445 5_455 ?
I4 Cu4 I1 115.33(6) . 5_445 ?
I4 Cu4 I2 113.37(6) . 5_455 ?
I4 Cu4 Cu3 110.81(6) . 1_455 ?
Cu1 Cu4 I1 60.28(5) 5_445 5_445 ?
Cu1 Cu4 I2 110.36(7) 5_445 5_455 ?
Cu1 Cu4 I4 62.01(5) 5_445 . ?
Cu1 Cu4 Cu2 61.48(6) 5_445 5_455 ?
Cu1 Cu4 Cu3 60.10(6) 5_445 1_455 ?
Cu2 Cu4 I1 109.90(7) 5_455 5_445 ?
Cu2 Cu4 I2 59.40(5) 5_455 5_455 ?
Cu2 Cu4 I4 61.88(5) 5_455 . ?
Cu2 Cu4 Cu3 59.20(7) 5_455 1_455 ?
Cu3 Cu4 I1 59.88(6) 1_455 5_445 ?
Cu3 Cu4 I2 59.95(5) 1_455 5_455 ?
N3 Cu4 I1 100.3(3) . 5_445 ?
N3 Cu4 I2 107.9(3) . 5_455 ?
N3 Cu4 I4 106.9(3) . . ?
N3 Cu4 Cu1 141.4(3) . 5_445 ?
N3 Cu4 Cu2 149.7(3) . 5_455 ?
N3 Cu4 Cu3 142.1(3) . 1_455 ?
N5 N6 C41 123.6(8) . . ?
N5 N6 C37 125.5(9) . . ?
C37 N6 C41 110.9(8) . . ?
C11 N5 N6 125.7(9) . . ?
C11 N5 C15 109.5(8) . . ?
C15 N5 N6 124.7(8) . . ?
C1 N1 Cu1 121.4(8) . . ?
C1 N1 C5 118.2(10) . . ?
C5 N1 Cu1 120.3(8) . . ?
C50 N4 Cu3 123.2(8) . . ?
C50 N4 C51 116.9(11) . . ?
C51 N4 Cu3 119.8(9) . . ?
C27 N3 Cu4 121.5(8) . . ?
C31 N3 Cu4 120.6(8) . . ?
C31 N3 C27 117.9(10) . . ?
C24 N2 Cu2 118.0(8) . . ?
C25 N2 Cu2 123.6(8) . . ?
C25 N2 C24 118.4(10) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C34 120.7(10) . . ?
C34 C39 H39 119.7 . . ?
C2 C3 C4 117.1(10) . . ?
C2 C3 C6 121.5(11) . . ?
C4 C3 C6 121.4(11) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 120.9(12) . . ?
C1 C2 H2 119.5 . . ?
N1 C1 C2 121.9(12) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 122.9(11) . . ?
C4 C5 H5 118.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(11) . . ?
C5 C4 H4 120.6 . . ?
C7 C6 C3 178.4(12) . . ?
C6 C7 C8 177.4(12) . . ?
C9 C8 C7 118.6(11) . . ?
C13 C8 C7 120.0(11) . . ?
C13 C8 C9 120.9(10) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(11) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(10) . . ?
C11 C10 H10 121.4 . . ?
N5 C11 C10 128.6(10) . . ?
N5 C11 C12 108.5(9) . . ?
C12 C11 C10 122.8(9) . . ?
C11 C12 C13 118.4(10) . . ?
C11 C12 C14 106.9(8) . . ?
C14 C12 C13 134.6(9) . . ?
C8 C13 C12 118.8(10) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C19 C14 C12 134.4(9) . . ?
C15 C14 C12 106.9(9) . . ?
C15 C14 C19 118.6(10) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.1(10) . . ?
C18 C19 H19 120.5 . . ?
C19 C18 C17 120.7(11) . . ?
C19 C18 C20 121.7(11) . . ?
C17 C18 C20 117.6(12) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.2(11) . . ?
C16 C17 H17 118.9 . . ?
C17 C16 H16 122.3 . . ?
C17 C16 C15 115.5(11) . . ?
C15 C16 H16 122.3 . . ?
N5 C15 C14 108.0(9) . . ?
N5 C15 C16 128.1(10) . . ?
C14 C15 C16 123.8(10) . . ?
C21 C20 C18 177.8(15) . . ?
C20 C21 C22 175.1(17) . . ?
C23 C22 C21 121.8(12) . . ?
C26 C22 C21 120.9(12) . . ?
C26 C22 C23 117.2(11) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(12) . . ?
C24 C23 H23 119.7 . . ?
N2 C24 C23 121.7(12) . . ?
N2 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N2 C25 H25 118.3 . . ?
N2 C25 C26 123.4(11) . . ?
C26 C25 H25 118.3 . . ?
C22 C26 C25 118.6(12) . . ?
C22 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N6 C41 C40 107.2(9) . . ?
C42 C41 N6 129.9(9) . . ?
C42 C41 C40 122.9(10) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.5(11) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(12) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C46 117.6(12) . . ?
C45 C44 C43 120.8(11) . . ?
C45 C44 C46 121.6(12) . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C40 119.2(11) . . ?
C40 C45 H45 120.4 . . ?
C41 C40 C38 108.1(9) . . ?
C45 C40 C41 118.1(10) . . ?
C45 C40 C38 133.7(10) . . ?
C39 C38 C40 135.5(9) . . ?
C39 C38 C37 117.5(10) . . ?
C37 C38 C40 107.0(9) . . ?
N6 C37 C38 106.8(9) . . ?
C36 C37 N6 129.2(10) . . ?
C36 C37 C38 124.0(10) . . ?
C37 C36 H36 121.5 . . ?
C35 C36 C37 117.1(11) . . ?
C35 C36 H36 121.5 . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.1(11) . . ?
C34 C35 H35 119.5 . . ?
C39 C34 C35 119.6(10) . . ?
C39 C34 C33 120.7(11) . . ?
C33 C34 C35 119.7(11) . . ?
C32 C33 C34 178.3(15) . . ?
C33 C32 C29 177.4(15) . . ?
C28 C29 C32 118.3(11) . . ?
C30 C29 C32 122.4(11) . . ?
C30 C29 C28 119.4(11) . . ?
C29 C28 H28 121.3 . . ?
C27 C28 C29 117.4(12) . . ?
C27 C28 H28 121.3 . . ?
N3 C27 C28 122.5(12) . . ?
N3 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(12) . . ?
C31 C30 H30 120.5 . . ?
N3 C31 C30 123.7(12) . . ?
N3 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C47 C46 C44 177.9(17) . . ?
C46 C47 C48 174.0(17) . . ?
C49 C48 C47 121.7(13) . . ?
C49 C48 C52 117.3(12) . . ?
C52 C48 C47 120.9(12) . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(13) . . ?
C50 C49 H49 120.4 . . ?
N4 C50 C49 121.9(12) . . ?
N4 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
N4 C51 H51 118.4 . . ?
C52 C51 N4 123.1(14) . . ?
C52 C51 H51 118.4 . . ?
C48 C52 H52 119.5 . . ?
C51 C52 C48 121.0(13) . . ?
C51 C52 H52 119.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
C1B C2B C7B 116.0(17) . . ?
C3B C2B C1B 125.5(18) . . ?
C3B C2B C7B 118.2(19) . . ?
C2B C3B H3B 114.4 . . ?
C2B C3B C4B 131(2) . . ?
C4B C3B H3B 114.4 . . ?
C3B C4B H4BA 110.7 . . ?
C3B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
C5B C4B C3B 105(2) . . ?
C5B C4B H4BA 110.7 . . ?
C5B C4B H4BB 110.7 . . ?
C4B C5B H5B 108.9 . . ?
C4B C5B C6B 108.0(18) . . ?
C6B C5B H5B 108.9 . . ?
C8B C5B C4B 114(2) . . ?
C8B C5B H5B 108.9 . . ?
C8B C5B C6B 108(2) . . ?
C5B C6B H6BA 109.2 . . ?
C5B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C7B C6B C5B 112.2(17) . . ?
C7B C6B H6BA 109.2 . . ?
C7B C6B H6BB 109.2 . . ?
O1B C7B C2B 120.2(19) . . ?
O1B C7B C6B 122.1(19) . . ?
C2B C7B C6B 117.7(16) . . ?
C10B C8B C5B 117(2) . . ?
C9B C8B C5B 118(3) . . ?
C9B C8B C10B 123(3) . . ?
C8B C10B H10A 109.5 . . ?
C8B C10B H10B 109.5 . . ?
C8B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C8B C9B H9BA 120.0 . . ?
C8B C9B H9BB 120.0 . . ?
H9BA C9B H9BB 120.0 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C3A C2A C1A 127(4) . . ?
C7A C2A C1A 118(4) . . ?
C7A C2A C3A 115(3) . . ?
C2A C3A H3A 115.1 . . ?
C2A C3A C4A 130(3) . . ?
C4A C3A H3A 115.1 . . ?
C3A C4A H4AA 110.6 . . ?
C3A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
C5A C4A C3A 106(3) . . ?
C5A C4A H4AA 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
C4A C5A H5A 105.4 . . ?
C6A C5A C4A 109(3) . . ?
C6A C5A H5A 105.4 . . ?
C8A C5A C4A 115(3) . . ?
C8A C5A H5A 105.4 . . ?
C8A C5A C6A 115(3) . . ?
C5A C6A H6AA 108.3 . . ?
C5A C6A H6AB 108.3 . . ?
C5A C6A C7A 116(3) . . ?
H6AA C6A H6AB 107.4 . . ?
C7A C6A H6AA 108.3 . . ?
C7A C6A H6AB 108.3 . . ?
O1A C7A C2A 121(3) . . ?
O1A C7A C6A 120(3) . . ?
C2A C7A C6A 119(3) . . ?
C5A C8A C9A 122(3) . . ?
C5A C8A C10A 126(3) . . ?
C10A C8A C9A 111(3) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 120.0 . . ?
C8A C10A H10E 120.0 . . ?
H10D C10A H10E 120.0 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
C1D C2D C7D 123(5) . . ?
C3D C2D C1D 128(7) . . ?
C3D C2D C7D 108(5) . . ?
C2D C3D H3D 112.9 . . ?
C2D C3D C4D 134(5) . . ?
C4D C3D H3D 112.9 . . ?
C3D C4D H4DA 110.0 . . ?
C3D C4D H4DB 110.0 . . ?
C3D C4D C5D 109(4) . . ?
H4DA C4D H4DB 108.3 . . ?
C5D C4D H4DA 110.0 . . ?
C5D C4D H4DB 110.0 . . ?
C4D C5D H5D 107.8 . . ?
C4D C5D C6D 109(3) . . ?
C4D C5D C8D 113(3) . . ?
C6D C5D H5D 107.8 . . ?
C6D C5D C8D 111(3) . . ?
C8D C5D H5D 107.8 . . ?
C5D C6D H6DA 110.3 . . ?
C5D C6D H6DB 110.3 . . ?
H6DA C6D H6DB 108.5 . . ?
C7D C6D C5D 107(4) . . ?
C7D C6D H6DA 110.3 . . ?
C7D C6D H6DB 110.3 . . ?
O1D C7D C2D 121(5) . . ?
O1D C7D C6D 124(5) . . ?
C6D C7D C2D 114(3) . . ?
C5D C8D C9D 118(2) . . ?
C10D C8D C5D 127(3) . . ?
C10D C8D C9D 115(3) . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C8D C10D H10F 120.0 . . ?
C8D C10D H10G 120.0 . . ?
H10F C10D H10G 120.0 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
C3C C2C C1C 122(3) . . ?
C3C C2C C7C 118(3) . . ?
C7C C2C C1C 120(4) . . ?
C2C C3C H3C 115.5 . . ?
C2C C3C C4C 129(3) . . ?
C4C C3C H3C 115.5 . . ?
C3C C4C H4CA 109.0 . . ?
C3C C4C H4CB 109.0 . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C C3C 113(3) . . ?
C5C C4C H4CA 109.0 . . ?
C5C C4C H4CB 109.0 . . ?
C4C C5C H5C 103.4 . . ?
C4C C5C C8C 112(3) . . ?
C6C C5C C4C 114(3) . . ?
C6C C5C H5C 103.4 . . ?
C6C C5C C8C 118(3) . . ?
C8C C5C H5C 103.4 . . ?
C5C C6C H6CA 108.2 . . ?
C5C C6C H6CB 108.2 . . ?
C5C C6C C7C 116(3) . . ?
H6CA C6C H6CB 107.4 . . ?
C7C C6C H6CA 108.2 . . ?
C7C C6C H6CB 108.2 . . ?
O1C C7C C2C 124(4) . . ?
O1C C7C C6C 117(3) . . ?
C6C C7C C2C 118(3) . . ?
C9C C8C C5C 125(4) . . ?
C9C C8C C10C 120(4) . . ?
C10C C8C C5C 115(4) . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C8C C10C H10H 120.0 . . ?
C8C C10C H10I 120.0 . . ?
H10H C10C H10I 120.0 . . ?
C2E C3E H3E 112.4 . . ?
C2E C3E C4E 135(5) . . ?
C4E C3E H3E 112.4 . . ?
O1E C7E C2E 69(3) . . ?
C6E C7E O1E 151(7) . . ?
C6E C7E C2E 138(6) . . ?
H9EA C9E H9EB 120.0 . . ?
C8E C9E H9EA 120.0 . . ?
C8E C9E H9EB 120.0 . . ?
C7E C6E H6EA 106.7 . . ?
C7E C6E H6EB 106.7 . . ?
C7E C6E C5E 123(7) . . ?
H6EA C6E H6EB 106.6 . . ?
C5E C6E H6EA 106.7 . . ?
C5E C6E H6EB 106.7 . . ?
C3E C2E C7E 84(2) . . ?
C3E C2E C1E 123(4) . . ?
C1E C2E C7E 152(4) . . ?
C3E C4E H4EA 106.0 . . ?
C3E C4E H4EB 106.0 . . ?
C3E C4E C5E 125(4) . . ?
H4EA C4E H4EB 106.3 . . ?
C5E C4E H4EA 106.0 . . ?
C5E C4E H4EB 106.0 . . ?
C6E C5E C4E 91(5) . . ?
C6E C5E H5E 108.2 . . ?
C4E C5E H5E 108.2 . . ?
C8E C5E C6E 119(6) . . ?
C8E C5E C4E 121(6) . . ?
C8E C5E H5E 108.2 . . ?
C9E C8E C10E 128(2) . . ?
C5E C8E C9E 117(5) . . ?
C5E C8E C10E 114(5) . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C8E C10E H10J 109.5 . . ?
C8E C10E H10K 109.5 . . ?
C8E C10E H10L 109.5 . . ?
H10J C10E H10K 109.5 . . ?
H10J C10E H10L 109.5 . . ?
H10K C10E H10L 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 N1 C1 C2 -178.6(11) . . . . ?
Cu1 N1 C5 C4 176.4(10) . . . . ?
Cu2 N2 C24 C23 -177.5(11) . . . . ?
Cu2 N2 C25 C26 178.6(9) . . . . ?
Cu3 N4 C50 C49 -177.3(12) . . . . ?
Cu3 N4 C51 C52 174.0(16) . . . . ?
Cu4 N3 C27 C28 179.8(10) . . . . ?
Cu4 N3 C31 C30 179.2(9) . . . . ?
N6 N5 C11 C10 -3.5(18) . . . . ?
N6 N5 C11 C12 179.6(9) . . . . ?
N6 N5 C15 C14 179.5(9) . . . . ?
N6 N5 C15 C16 3.5(19) . . . . ?
N6 C41 C42 C43 179.3(11) . . . . ?
N6 C41 C40 C45 -179.3(10) . . . . ?
N6 C41 C40 C38 0.5(12) . . . . ?
N6 C37 C36 C35 178.1(12) . . . . ?
N5 N6 C41 C42 2.7(18) . . . . ?
N5 N6 C41 C40 -177.5(9) . . . . ?
N5 N6 C37 C38 176.8(9) . . . . ?
N5 N6 C37 C36 -0.5(18) . . . . ?
N5 C11 C12 C13 177.8(9) . . . . ?
N5 C11 C12 C14 -0.5(11) . . . . ?
N1 C5 C4 C3 0(2) . . . . ?
N4 C51 C52 C48 7(3) . . . . ?
N2 C25 C26 C22 0.4(18) . . . . ?
C39 C38 C37 N6 178.6(10) . . . . ?
C39 C38 C37 C36 -3.9(17) . . . . ?
C3 C2 C1 N1 4(2) . . . . ?
C2 C3 C4 C5 0.7(18) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
C5 N1 C1 C2 -3(2) . . . . ?
C4 C3 C2 C1 -3(2) . . . . ?
C6 C3 C2 C1 176.7(13) . . . . ?
C6 C3 C4 C5 -178.8(12) . . . . ?
C7 C8 C9 C10 175.4(11) . . . . ?
C7 C8 C13 C12 -175.8(10) . . . . ?
C8 C9 C10 C11 -0.5(17) . . . . ?
C9 C8 C13 C12 -3.4(17) . . . . ?
C9 C10 C11 N5 -177.7(11) . . . . ?
C9 C10 C11 C12 -1.3(16) . . . . ?
C10 C11 C12 C13 0.8(16) . . . . ?
C10 C11 C12 C14 -177.6(10) . . . . ?
C11 N5 C15 C14 -3.0(12) . . . . ?
C11 N5 C15 C16 -179.0(12) . . . . ?
C11 C12 C13 C8 1.6(15) . . . . ?
C11 C12 C14 C19 -178.3(12) . . . . ?
C11 C12 C14 C15 -1.3(12) . . . . ?
C12 C14 C19 C18 178.0(12) . . . . ?
C12 C14 C15 N5 2.6(12) . . . . ?
C12 C14 C15 C16 178.8(11) . . . . ?
C13 C8 C9 C10 2.9(17) . . . . ?
C13 C12 C14 C19 4(2) . . . . ?
C13 C12 C14 C15 -179.2(12) . . . . ?
C14 C12 C13 C8 179.4(11) . . . . ?
C14 C19 C18 C17 0.3(19) . . . . ?
C14 C19 C18 C20 -179.4(12) . . . . ?
C19 C14 C15 N5 -179.9(10) . . . . ?
C19 C14 C15 C16 -3.7(17) . . . . ?
C19 C18 C17 C16 0(2) . . . . ?
C18 C17 C16 C15 -2(2) . . . . ?
C17 C16 C15 N5 179.5(12) . . . . ?
C17 C16 C15 C14 4.1(19) . . . . ?
C15 N5 C11 C10 179.0(11) . . . . ?
C15 N5 C11 C12 2.2(12) . . . . ?
C15 C14 C19 C18 1.3(17) . . . . ?
C20 C18 C17 C16 -180.0(13) . . . . ?
C21 C22 C23 C24 177.7(14) . . . . ?
C21 C22 C26 C25 -176.7(12) . . . . ?
C22 C23 C24 N2 -3(2) . . . . ?
C23 C22 C26 C25 0.5(18) . . . . ?
C24 N2 C25 C26 -2.3(18) . . . . ?
C25 N2 C24 C23 3(2) . . . . ?
C26 C22 C23 C24 1(2) . . . . ?
C41 N6 N5 C11 -91.5(14) . . . . ?
C41 N6 N5 C15 85.6(13) . . . . ?
C41 N6 C37 C38 -0.9(12) . . . . ?
C41 N6 C37 C36 -178.2(12) . . . . ?
C41 C42 C43 C44 -1.3(19) . . . . ?
C41 C40 C38 C39 -177.8(12) . . . . ?
C41 C40 C38 C37 -1.0(12) . . . . ?
C42 C41 C40 C45 0.6(16) . . . . ?
C42 C41 C40 C38 -179.6(10) . . . . ?
C42 C43 C44 C45 3.1(19) . . . . ?
C42 C43 C44 C46 -176.4(13) . . . . ?
C43 C44 C45 C40 -3.1(18) . . . . ?
C44 C45 C40 C41 1.2(17) . . . . ?
C44 C45 C40 C38 -178.4(12) . . . . ?
C45 C40 C38 C39 2(2) . . . . ?
C45 C40 C38 C37 178.7(12) . . . . ?
C40 C41 C42 C43 -0.6(18) . . . . ?
C40 C38 C37 N6 1.1(12) . . . . ?
C40 C38 C37 C36 178.6(11) . . . . ?
C38 C39 C34 C35 -3.6(19) . . . . ?
C38 C39 C34 C33 176.2(12) . . . . ?
C38 C37 C36 C35 1.2(18) . . . . ?
C37 N6 N5 C11 91.1(13) . . . . ?
C37 N6 N5 C15 -91.8(14) . . . . ?
C37 N6 C41 C42 -179.6(12) . . . . ?
C37 N6 C41 C40 0.3(12) . . . . ?
C37 C36 C35 C34 0.4(19) . . . . ?
C36 C35 C34 C39 1(2) . . . . ?
C36 C35 C34 C33 -179.1(13) . . . . ?
C34 C39 C38 C40 -178.5(12) . . . . ?
C34 C39 C38 C37 5.0(17) . . . . ?
C32 C29 C28 C27 174.9(12) . . . . ?
C32 C29 C30 C31 -175.7(12) . . . . ?
C29 C28 C27 N3 4(2) . . . . ?
C29 C30 C31 N3 -1.8(18) . . . . ?
C28 C29 C30 C31 3.7(18) . . . . ?
C27 N3 C31 C30 0.6(17) . . . . ?
C30 C29 C28 C27 -4.6(19) . . . . ?
C31 N3 C27 C28 -1.6(18) . . . . ?
C46 C44 C45 C40 176.5(12) . . . . ?
C47 C48 C49 C50 -178.1(14) . . . . ?
C47 C48 C52 C51 174.6(18) . . . . ?
C48 C49 C50 N4 0(2) . . . . ?
C49 C48 C52 C51 -8(3) . . . . ?
C50 N4 C51 C52 -2(3) . . . . ?
C51 N4 C50 C49 -2(2) . . . . ?
C52 C48 C49 C50 4(2) . . . . ?
C1B C2B C3B C4B 178(2) . . . . ?
C1B C2B C7B O1B -5(3) . . . . ?
C1B C2B C7B C6B 176.5(19) . . . . ?
C2B C3B C4B C5B -20(3) . . . . ?
C3B C2B C7B O1B -179(2) . . . . ?
C3B C2B C7B C6B 3(3) . . . . ?
C3B C4B C5B C6B 50(2) . . . . ?
C3B C4B C5B C8B 170(2) . . . . ?
C4B C5B C6B C7B -59(3) . . . . ?
C4B C5B C8B C10B -40(4) . . . . ?
C4B C5B C8B C9B 123(4) . . . . ?
C5B C6B C7B O1B -147(2) . . . . ?
C5B C6B C7B C2B 30(3) . . . . ?
C6B C5B C8B C10B 80(3) . . . . ?
C6B C5B C8B C9B -117(4) . . . . ?
C7B C2B C3B C4B -9(4) . . . . ?
C8B C5B C6B C7B 177(2) . . . . ?
C1A C2A C3A C4A 178(4) . . . . ?
C1A C2A C7A O1A -1(5) . . . . ?
C1A C2A C7A C6A 173(3) . . . . ?
C2A C3A C4A C5A -20(7) . . . . ?
C3A C2A C7A O1A 175(3) . . . . ?
C3A C2A C7A C6A -10(5) . . . . ?
C3A C4A C5A C6A 45(5) . . . . ?
C3A C4A C5A C8A 176(4) . . . . ?
C4A C5A C6A C7A -59(4) . . . . ?
C4A C5A C8A C9A 169(4) . . . . ?
C4A C5A C8A C10A 0(6) . . . . ?
C5A C6A C7A O1A -144(3) . . . . ?
C5A C6A C7A C2A 41(4) . . . . ?
C6A C5A C8A C9A -63(5) . . . . ?
C6A C5A C8A C10A 128(4) . . . . ?
C7A C2A C3A C4A 2(7) . . . . ?
C8A C5A C6A C7A 169(3) . . . . ?
C1D C2D C3D C4D -169(6) . . . . ?
C1D C2D C7D O1D -19(10) . . . . ?
C1D C2D C7D C6D 155(7) . . . . ?
C2D C3D C4D C5D -20(9) . . . . ?
C3D C2D C7D O1D 172(6) . . . . ?
C3D C2D C7D C6D -14(8) . . . . ?
C3D C4D C5D C6D 56(4) . . . . ?
C3D C4D C5D C8D 180(3) . . . . ?
C4D C5D C6D C7D -72(4) . . . . ?
C4D C5D C8D C9D -71(3) . . . . ?
C4D C5D C8D C10D 113(3) . . . . ?
C5D C6D C7D O1D -139(5) . . . . ?
C5D C6D C7D C2D 48(6) . . . . ?
C6D C5D C8D C9D 52(4) . . . . ?
C6D C5D C8D C10D -124(3) . . . . ?
C7D C2D C3D C4D -1(11) . . . . ?
C8D C5D C6D C7D 163(3) . . . . ?
C1C C2C C3C C4C 176(3) . . . . ?
C1C C2C C7C O1C -17(7) . . . . ?
C1C C2C C7C C6C 178(4) . . . . ?
C2C C3C C4C C5C -14(5) . . . . ?
C3C C2C C7C O1C 162(5) . . . . ?
C3C C2C C7C C6C -3(6) . . . . ?
C3C C4C C5C C6C 34(4) . . . . ?
C3C C4C C5C C8C 172(3) . . . . ?
C4C C5C C6C C7C -41(6) . . . . ?
C4C C5C C8C C9C 21(6) . . . . ?
C4C C5C C8C C10C -167(4) . . . . ?
C5C C6C C7C O1C -141(5) . . . . ?
C5C C6C C7C C2C 25(7) . . . . ?
C6C C5C C8C C9C 156(5) . . . . ?
C6C C5C C8C C10C -32(6) . . . . ?
C7C C2C C3C C4C -2(6) . . . . ?
C8C C5C C6C C7C -175(4) . . . . ?
O1E C7E C6E C5E -125(14) . . . . ?
C3E C4E C5E C6E 53(6) . . . . ?
C3E C4E C5E C8E 178(5) . . . . ?
C7E C6E C5E C4E -46(9) . . . . ?
C7E C6E C5E C8E -173(8) . . . . ?
C6E C5E C8E C9E 3(11) . . . . ?
C6E C5E C8E C10E -173(6) . . . . ?
C2E C3E C4E C5E -33(9) . . . . ?
C2E C7E C6E C5E 30(14) . . . . ?
C4E C3E C2E C7E 1(7) . . . . ?
C4E C3E C2E C1E 178(5) . . . . ?
C4E C5E C8E C9E -108(7) . . . . ?
C4E C5E C8E C10E 76(7) . . . . ?

_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 4.370
_oxdiff_exptl_absorpt_empirical_full_min 0.450
####################################################################### 
# 
# 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_zxxqt_collect
_database_code_depnum_ccdc_archive 'CCDC 2309578'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C104 H56 Cu8 I8 N12, 5(C10 H14 O), 4.46[C4H8O]'
_chemical_formula_sum            'C171.84 H161.68 Cu8 I8 N12 O9.46'
_chemical_formula_weight         4069.76
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.9275(4)
_cell_length_b                   21.9275(4)
_cell_length_c                   40.7399(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19588.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5824
_cell_measurement_temperature    99.98(14)
_cell_measurement_theta_max      64.1040
_cell_measurement_theta_min      3.6090
_shelx_estimated_absorpt_T_max   0.371
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    11.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8034
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            26186
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.233
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_temperature      99.98(14)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  84.00   0.50    3.00    --   42.30 -82.00 120.00  232
  2  ω     80.00 105.00   0.50    3.00    --   42.30  77.00  30.00   50
  3  ω     89.00 126.00   0.50    3.00    --   42.30  77.00  60.00   74
  4  ω     46.00 115.00   0.50    4.00    --  101.00 -50.00  90.00  138
  5  ω    124.00 172.00   0.50    4.00    --  101.00  82.00  60.00   96
  6  ω     18.00 139.00   0.50    4.00    --  101.00 -77.00-120.00  242
  7  ω     93.00 146.00   0.50    4.00    --  101.00  82.00-120.00  106
  8  ω     72.00  97.00   0.50    4.00    --  101.00 -82.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.490
_reflns_Friedel_fraction_full    0.515
_reflns_Friedel_fraction_max     0.491
_reflns_number_gt                7951
_reflns_number_total             14005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.090(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14005
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1866
_refine_special_details          
;
A solvent mask was calculated and 712 electrons were 
found in a volume of 3416Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2.23[C4H8O] per formula unit 
which account for 714 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.910(11)
 0.090(11)
2. 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
3. Restrained distances
 C10B-C7B
 1.54 with sigma of 0.01
 C1A-C2A
 1.54 with sigma of 0.01
 C7A-C10A
 1.51 with sigma of 0.01
 C2C-C3C
 1.45 with sigma of 0.01
 C3B-C4B
 1.54 with sigma of 0.01
 C8C-C9C
 1.42 with sigma of 0.01
 C1D-C2D
 1.42 with sigma of 0.01
 C3D-C2D
 1.32 with sigma of 0.01
 C8C-C7C
 1.38 with sigma of 0.01
 C6A-C5A = C4A-C5A
 1.51 with sigma of 0.01
 C8D-C9D
 1.42 with sigma of 0.01
 O1A-C6A
 1.17 with sigma of 0.01
 C3B-C2B
 1.42 with sigma of 0.01
 C6B-C7B
 1.54 with sigma of 0.01
 C5B-C4B
 1.4 with sigma of 0.01
 C7D-C10D
 1.45 with sigma of 0.01
 C5D-C4D = C9D-C4D = C9B-C8B
 1.5 with sigma of 0.01
 C4D-C2D = C6D-C5D
 1.45 with sigma of 0.01
 C8C-C6C
 2.3 with sigma of 0.02
 C3A-C1A
 2.54 with sigma of 0.01
 C8B-C10B
 2.4 with sigma of 0.01
 C4D-C1D
 2.54 with sigma of 0.01
 C7B-O1B
 2 with sigma of 0.01
4. Rigid bond restraints
 C2A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1A \\sim C2A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C3C) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(O1D) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C4B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1D) \\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C3D) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C2A) = Uanis(C1A)
6. Rigid body (RIGU) restrains
 C8D, O1D, C6D, C7D, C5D, C10D, C4D, C9D, C2D, C3D, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5B, C3B, C2B, C1B, C4B, C9B, C8B, C6B, C7B, O1B, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9B, C3B, C2B, C1B, C4B, C5B, C8B, C6B, C7B, O1B, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C5A, C8A, C9A, C7A, C4A, C10A, C6A, C2A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3C, O1C, C6C, C7C, C5C, C10C, C8C, C4C, C9C, C2C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Fixed Sof: C8A(0.5) H8A(0.5) O1C(0.5) C4C(0.5) H4C(0.5) C2C(0.5) C5C(0.5)
 H5CA(0.5) H5CB(0.5) C6C(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5) C3C(0.5) H3CA(0.5)
 H3CB(0.5) H3CC(0.5) C10C(0.5) H10G(0.5) H10H(0.5) H10I(0.5) C7C(0.5) C8C(0.5)
 H8C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C4A(0.5)
 H4A(0.5) C2A(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C10A(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) O1A(0.5) C7A(0.5) C6A(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) C3B(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) H2BC(0.5)
 C1B(0.5) H1BA(0.5) H1BB(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) C8B(0.5) H8B(0.5)
 C7B(0.5) C10B(0.5) H10J(0.5) H10K(0.5) H10L(0.5) C4B(0.5) H4B(0.5) C5B(0.5)
 H5BA(0.5) H5BB(0.5) C6B(0.5) O1B(0.5)
8.a Ternary CH refined with riding coordinates:
 C4D(H4D), C4C(H4C), C4A(H4A), C4B(H4B)
8.b Secondary CH2 refined with riding coordinates:
 C9D(H9DA,H9DB), C5D(H5DA,H5DB), C5C(H5CA,H5CB), C9C(H9CA,H9CB), C9A(H9AA,
 H9AB), C5A(H5AA,H5AB), C9B(H9BA,H9BB), C5B(H5BA,H5BB)
8.c Me refined with riding coordinates:
 C3C(H3CA,H3CB,H3CC), C10A(H10D,H10E,H10F), C1A(H1AA,H1AB,H1AC), C10B(H10J,
 H10K,H10L)
8.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C43(H43), C4(H4), C35(H35), C13(H13), C5(H5), C1(H1), C50(H50),
 C45(H45), C19(H19), C42(H42), C16(H16), C25(H25), C30(H30), C2(H2), C10(H10),
 C49(H49), C26(H26), C39(H39), C52(H52), C9(H9), C24(H24), C17(H17), C23(H23),
 C28(H28), C31(H31), C51(H51), C27(H27), C8A(H8A), C8D(H8D), C8C(H8C), C8B(H8B)
8.e X=CH2 refined with riding coordinates:
 C3D(H3DA,H3DB), C1C(H1CA,H1CB), C3A(H3AA,H3AB), C1B(H1BA,H1BB)
8.f Idealised Me refined as rotating group:
 C10D(H10A,H10B,H10C), C1D(H1DA,H1DB,H1DC), C10C(H10G,H10H,H10I), C2B(H2BA,
 H2BB,H2BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.01262(5) 0.21409(5) 0.76573(3) 0.0723(3) Uani 1 1 d . . . . .
I2 I 0.80644(5) 0.22790(5) 0.77289(3) 0.0731(3) Uani 1 1 d . . . . .
I3 I 0.39219(5) 0.62372(5) 0.18992(3) 0.0740(3) Uani 1 1 d . . . . .
I4 I 0.40274(6) -0.17065(5) 0.19356(3) 0.0753(3) Uani 1 1 d . . . . .
Cu1 Cu -0.03869(12) 0.22241(13) 0.70522(7) 0.0746(7) Uani 1 1 d . . . . .
Cu2 Cu 0.83997(12) 0.22845(13) 0.71023(7) 0.0754(7) Uani 1 1 d . . . . .
Cu4 Cu 0.41235(12) -0.21799(12) 0.25273(6) 0.0703(7) Uani 1 1 d . . . . .
Cu3 Cu 0.40358(12) 0.66218(11) 0.25025(6) 0.0711(7) Uani 1 1 d . . . . .
N3 N 0.4048(7) 0.2263(6) 0.4964(3) 0.068(4) Uani 1 1 d . . . . .
N1 N 0.0297(7) 0.2298(7) 0.6719(4) 0.076(4) Uani 1 1 d . . . . .
N2 N 0.7659(7) 0.2339(7) 0.6796(4) 0.076(4) Uani 1 1 d . . . . .
C14 C 0.4345(9) 0.2341(9) 0.5489(4) 0.072(5) Uani 1 1 d . . . . .
C36 C 0.4147(8) 0.1153(9) 0.4543(4) 0.072(5) Uani 1 1 d . . . . .
H36 H 0.410675 0.105309 0.476888 0.086 Uiso 1 1 calc R U . . .
C43 C 0.4057(9) 0.3784(10) 0.4252(5) 0.086(6) Uani 1 1 d . . . . .
H43 H 0.402112 0.420591 0.430047 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3673(8) 0.2295(8) 0.5471(4) 0.067(4) Uani 1 1 d . . . . .
C37 C 0.4157(7) 0.1719(7) 0.4441(4) 0.056(4) Uani 1 1 d . . . . .
N5 N 0.4202(6) -0.1531(7) 0.2843(3) 0.068(4) Uani 1 1 d . . . . .
C4 C 0.1391(9) 0.2370(9) 0.6600(4) 0.078(5) Uani 1 1 d . . . . .
H4 H 0.179824 0.241486 0.667638 0.093 Uiso 1 1 calc R U . . .
C35 C 0.4199(9) 0.0703(8) 0.4302(5) 0.077(5) Uani 1 1 d . . . . .
H35 H 0.418258 0.028629 0.436542 0.092 Uiso 1 1 calc R U . . .
C6 C 0.1703(9) 0.2301(9) 0.6039(4) 0.074(5) Uani 1 1 d . . . . .
C22 C 0.6687(10) 0.2443(10) 0.6356(5) 0.085(6) Uani 1 1 d . . . . .
C8 C 0.2607(8) 0.2231(8) 0.5610(4) 0.067(4) Uani 1 1 d . . . . .
C13 C 0.3228(9) 0.2269(7) 0.5707(4) 0.072(5) Uani 1 1 d . . . . .
H13 H 0.333442 0.227680 0.593295 0.086 Uiso 1 1 calc R U . . .
N6 N 0.4110(6) 0.5915(7) 0.2807(4) 0.069(4) Uani 1 1 d . . . . .
C41 C 0.4084(9) 0.2759(7) 0.4409(5) 0.076(5) Uani 1 1 d . . . . .
N4 N 0.4109(7) 0.2227(6) 0.4632(4) 0.075(4) Uani 1 1 d . . . . .
C7 C 0.2131(11) 0.2276(9) 0.5846(6) 0.096(7) Uani 1 1 d . . . . .
C33 C 0.4278(7) 0.0353(9) 0.3742(4) 0.071(5) Uani 1 1 d . . . . .
C3 C 0.1243(9) 0.2337(8) 0.6257(5) 0.078(5) Uani 1 1 d . . . . .
C5 C 0.0904(8) 0.2332(8) 0.6810(5) 0.076(5) Uani 1 1 d . . . . .
H5 H 0.099119 0.232937 0.703868 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3513(8) 0.2269(7) 0.5142(4) 0.067(4) Uani 1 1 d . . . . .
C15 C 0.4553(9) 0.2316(8) 0.5173(4) 0.074(5) Uani 1 1 d . . . . .
C1 C 0.0191(9) 0.2233(8) 0.6390(5) 0.075(5) Uani 1 1 d . . . . .
H1 H -0.021530 0.217772 0.631518 0.090 Uiso 1 1 calc R U . . .
C50 C 0.4166(8) 0.5333(8) 0.2714(5) 0.073(5) Uani 1 1 d . . . . .
H50 H 0.418369 0.525672 0.248450 0.087 Uiso 1 1 calc R U . . .
C45 C 0.4163(7) 0.2992(8) 0.3852(4) 0.067(4) Uani 1 1 d . . . . .
H45 H 0.420399 0.286839 0.362930 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4755(7) 0.2414(7) 0.5756(4) 0.063(4) Uani 1 1 d . . . . .
H19 H 0.462456 0.245538 0.597685 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4047(9) 0.3361(9) 0.4508(5) 0.086(6) Uani 1 1 d . . . . .
H42 H 0.401771 0.347757 0.473198 0.103 Uiso 1 1 calc R U . . .
C40 C 0.4148(7) 0.2550(7) 0.4100(4) 0.062(4) Uani 1 1 d . . . . .
C16 C 0.5175(8) 0.2364(8) 0.5097(5) 0.071(5) Uani 1 1 d . . . . .
H16 H 0.531443 0.235827 0.487600 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7115(8) 0.2510(10) 0.6897(6) 0.093(6) Uani 1 1 d . . . . .
H25 H 0.704162 0.260486 0.712100 0.112 Uiso 1 1 calc R U . . .
C44 C 0.4120(9) 0.3594(9) 0.3925(5) 0.076(5) Uani 1 1 d . . . . .
C29 C 0.4236(8) -0.0544(9) 0.3315(5) 0.077(5) Uani 1 1 d . . . . .
C32 C 0.4260(8) -0.0042(9) 0.3537(5) 0.075(5) Uani 1 1 d . . . . .
O1D O 0.0603(10) 0.1964(9) 0.5192(6) 0.159(6) Uani 1 1 d . U . . .
C34 C 0.4272(8) 0.0844(9) 0.3976(5) 0.077(5) Uani 1 1 d . . . . .
C47 C 0.4173(9) 0.4430(12) 0.3481(6) 0.097(7) Uani 1 1 d . . . . .
C30 C 0.4275(8) -0.1155(9) 0.3415(4) 0.076(5) Uani 1 1 d . . . . .
H30 H 0.432667 -0.126353 0.363925 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4168(7) 0.1874(8) 0.4119(4) 0.065(4) Uani 1 1 d . . . . .
C46 C 0.4124(9) 0.4036(9) 0.3684(5) 0.079(5) Uani 1 1 d . . . . .
C2 C 0.0642(9) 0.2245(8) 0.6174(4) 0.070(5) Uani 1 1 d . . . . .
H2 H 0.054392 0.218693 0.594878 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2932(8) 0.2208(9) 0.5031(5) 0.081(6) Uani 1 1 d . . . . .
H10 H 0.284228 0.218065 0.480357 0.097 Uiso 1 1 calc R U . . .
C49 C 0.4201(7) 0.4838(8) 0.2915(5) 0.067(4) Uani 1 1 d . . . . .
H49 H 0.425764 0.444156 0.282541 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5368(11) 0.2417(9) 0.5662(6) 0.091(6) Uani 1 1 d . . . . .
C26 C 0.6641(10) 0.2549(10) 0.6660(7) 0.104(8) Uani 1 1 d . . . . .
H26 H 0.624966 0.266618 0.673826 0.124 Uiso 1 1 calc R U . . .
C39 C 0.4228(8) 0.1439(9) 0.3878(5) 0.076(5) Uani 1 1 d . . . . .
H39 H 0.423824 0.154664 0.365273 0.091 Uiso 1 1 calc R U . . .
C48 C 0.4154(7) 0.4917(9) 0.3250(4) 0.068(4) Uani 1 1 d . . . . .
C52 C 0.4139(9) 0.5533(10) 0.3356(5) 0.088(6) Uani 1 1 d . . . . .
H52 H 0.416384 0.562743 0.358350 0.105 Uiso 1 1 calc R U . . .
C21 C 0.6173(10) 0.2440(10) 0.6134(6) 0.098(7) Uani 1 1 d . . . . .
C20 C 0.5817(9) 0.2461(11) 0.5917(6) 0.097(7) Uani 1 1 d . . . . .
C9 C 0.2480(8) 0.2188(9) 0.5264(5) 0.079(5) Uani 1 1 d . . . . .
H9 H 0.206916 0.214551 0.519430 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7710(11) 0.2208(13) 0.6473(7) 0.121(9) Uani 1 1 d . . . . .
H24 H 0.809850 0.209109 0.639064 0.145 Uiso 1 1 calc R U . . .
C7D C 0.1083(10) 0.1070(14) 0.5055(7) 0.125(7) Uani 1 1 d D . . . .
C17 C 0.5546(9) 0.2414(9) 0.5338(6) 0.080(5) Uani 1 1 d . . . . .
H17 H 0.596826 0.245141 0.529033 0.096 Uiso 1 1 calc R U . . .
C23 C 0.7239(10) 0.2234(14) 0.6264(6) 0.128(11) Uani 1 1 d . . . . .
H23 H 0.729505 0.210096 0.604364 0.154 Uiso 1 1 calc R U . . .
C10D C 0.1289(11) 0.1002(12) 0.5388(7) 0.125(7) Uani 1 1 d D . . . .
H10A H 0.149489 0.137636 0.545889 0.188 Uiso 1 1 calc R U . . .
H10B H 0.157410 0.065855 0.540210 0.188 Uiso 1 1 calc R U . . .
H10C H 0.093825 0.092407 0.553155 0.188 Uiso 1 1 calc R U . . .
C28 C 0.4167(10) -0.0423(9) 0.2973(6) 0.092(6) Uani 1 1 d . . . . .
H28 H 0.411406 -0.001402 0.290122 0.111 Uiso 1 1 calc R U . . .
C31 C 0.4235(9) -0.1594(8) 0.3169(5) 0.079(5) Uani 1 1 d . . . . .
H31 H 0.422953 -0.200337 0.324519 0.095 Uiso 1 1 calc R U . . .
C51 C 0.4085(9) 0.6012(8) 0.3118(5) 0.080(5) Uani 1 1 d . . . . .
H51 H 0.402935 0.641863 0.319291 0.096 Uiso 1 1 calc R U . . .
C27 C 0.4176(10) -0.0898(11) 0.2740(6) 0.104(7) Uani 1 1 d . . . . .
H27 H 0.416487 -0.080302 0.251219 0.124 Uiso 1 1 calc R U . . .
C6D C 0.0715(14) 0.1581(16) 0.4971(8) 0.156(9) Uani 1 1 d D . . . .
C4D C 0.0911(16) 0.1371(12) 0.4385(7) 0.180(8) Uani 1 1 d D . . . .
H4D H 0.133132 0.154729 0.438809 0.215 Uiso 1 1 calc R U . . .
C9D C 0.093(2) 0.0704(12) 0.4481(9) 0.198(13) Uani 1 1 d D . . . .
H9DA H 0.052063 0.052020 0.445295 0.237 Uiso 1 1 calc R U . . .
H9DB H 0.121934 0.048293 0.433748 0.237 Uiso 1 1 calc R U . . .
C8A C 0.740(2) 0.403(2) 0.7267(16) 0.116(10) Uani 0.5 1 d . . P . .
H8A H 0.777153 0.391355 0.716024 0.140 Uiso 0.5 1 calc R U P . .
C8D C 0.1118(17) 0.0655(18) 0.4816(9) 0.178(11) Uani 1 1 d D . . . .
H8D H 0.129178 0.027428 0.487639 0.213 Uiso 1 1 calc R U . . .
C5D C 0.0511(16) 0.1695(15) 0.4635(8) 0.186(13) Uani 1 1 d D . . . .
H5DA H 0.051848 0.213876 0.459122 0.223 Uiso 1 1 calc R U . . .
H5DB H 0.008488 0.155232 0.461012 0.223 Uiso 1 1 calc R U . . .
C2D C 0.0638(15) 0.1443(19) 0.4058(9) 0.207(9) Uani 1 1 d D U . . .
C3D C 0.0151(16) 0.1134(17) 0.3947(11) 0.217(10) Uani 1 1 d D U . . .
H3DA H 0.002277 0.117941 0.372576 0.261 Uiso 1 1 calc R U . . .
H3DB H -0.006631 0.087003 0.409059 0.261 Uiso 1 1 calc R U . . .
C1D C 0.0916(19) 0.1822(19) 0.3812(8) 0.218(10) Uani 1 1 d D U . . .
H1DA H 0.135255 0.172769 0.379815 0.327 Uiso 1 1 calc R U . . .
H1DB H 0.086346 0.225175 0.387196 0.327 Uiso 1 1 calc R U . . .
H1DC H 0.072333 0.174531 0.359935 0.327 Uiso 1 1 calc R U . . .
O1C O 0.1764(12) 0.2581(13) 0.4519(6) 0.094(6) Uani 0.5 1 d . . P . .
C4C C 0.142(3) 0.386(2) 0.5005(15) 0.120(12) Uani 0.5 1 d . . P . .
H4C H 0.181709 0.374358 0.510443 0.143 Uiso 0.5 1 calc R U P . .
C2C C 0.109(2) 0.401(2) 0.5289(12) 0.116(12) Uani 0.5 1 d D . P . .
C5C C 0.132(2) 0.328(2) 0.4765(13) 0.113(11) Uani 0.5 1 d . . P . .
H5CA H 0.125356 0.292058 0.490636 0.136 Uiso 0.5 1 calc R U P . .
H5CB H 0.093651 0.335209 0.464332 0.136 Uiso 0.5 1 calc R U P . .
C6C C 0.172(2) 0.3141(18) 0.4560(12) 0.100(8) Uani 0.5 1 d D . P . .
C9C C 0.161(2) 0.438(2) 0.4800(12) 0.117(13) Uani 0.5 1 d D . P . .
H9CA H 0.125160 0.456617 0.469319 0.141 Uiso 0.5 1 calc R U P . .
H9CB H 0.181673 0.468653 0.493624 0.141 Uiso 0.5 1 calc R U P . .
C3C C 0.101(3) 0.363(3) 0.5578(13) 0.154(17) Uani 0.5 1 d D U P . .
H3CA H 0.076467 0.385511 0.573930 0.232 Uiso 0.5 1 calc R U P . .
H3CB H 0.080180 0.325350 0.551782 0.232 Uiso 0.5 1 calc R U P . .
H3CC H 0.140934 0.353523 0.567398 0.232 Uiso 0.5 1 calc R U P . .
C10C C 0.246(2) 0.347(2) 0.4152(13) 0.115(12) Uani 0.5 1 d . . P . .
H10G H 0.282992 0.326662 0.422700 0.173 Uiso 0.5 1 calc R U P . .
H10H H 0.256357 0.386990 0.405872 0.173 Uiso 0.5 1 calc R U P . .
H10I H 0.225733 0.322190 0.398462 0.173 Uiso 0.5 1 calc R U P . .
C7C C 0.204(2) 0.3558(18) 0.4431(12) 0.106(9) Uani 0.5 1 d D . P . .
C8C C 0.202(2) 0.4138(17) 0.4560(11) 0.112(10) Uani 0.5 1 d D . P . .
H8C H 0.230865 0.441775 0.447776 0.135 Uiso 0.5 1 calc R U P . .
C1C C 0.082(3) 0.460(3) 0.5319(17) 0.16(2) Uani 0.5 1 d . U P . .
H1CA H 0.084952 0.488275 0.514552 0.190 Uiso 0.5 1 calc R U P . .
H1CB H 0.059605 0.469783 0.551241 0.190 Uiso 0.5 1 calc R U P . .
C9A C 0.7410(16) 0.4037(16) 0.7626(14) 0.102(9) Uani 0.5 1 d . . P . .
H9AA H 0.771145 0.373212 0.770184 0.122 Uiso 0.5 1 calc R U P . .
H9AB H 0.755582 0.444268 0.769875 0.122 Uiso 0.5 1 calc R U P . .
C4A C 0.6860(15) 0.392(2) 0.7781(12) 0.103(9) Uani 0.5 1 d D . P . .
H4A H 0.677504 0.348297 0.772566 0.123 Uiso 0.5 1 calc R U P . .
C2A C 0.687(2) 0.393(2) 0.8186(15) 0.134(3) Uani 0.5 1 d D U P . .
C5A C 0.640(2) 0.427(3) 0.7576(11) 0.173(18) Uani 0.5 1 d D . P . .
H5AA H 0.599900 0.421677 0.767913 0.208 Uiso 0.5 1 calc R U P . .
H5AB H 0.650899 0.470807 0.759392 0.208 Uiso 0.5 1 calc R U P . .
C10A C 0.713(2) 0.427(3) 0.6757(13) 0.141(16) Uani 0.5 1 d D . P . .
H10D H 0.673597 0.436590 0.665468 0.211 Uiso 0.5 1 calc R U P . .
H10E H 0.740736 0.461502 0.673047 0.211 Uiso 0.5 1 calc R U P . .
H10F H 0.730407 0.390778 0.665101 0.211 Uiso 0.5 1 calc R U P . .
O1A O 0.5909(18) 0.404(2) 0.7048(12) 0.183(16) Uani 0.5 1 d D . P . .
C7A C 0.704(3) 0.414(3) 0.7117(14) 0.131(13) Uani 0.5 1 d D . P . .
C6A C 0.634(2) 0.412(3) 0.7215(12) 0.143(14) Uani 0.5 1 d D . P . .
C3A C 0.7421(16) 0.404(2) 0.8219(12) 0.103(13) Uani 0.5 1 d D U P . .
H3AA H 0.755307 0.433329 0.837261 0.123 Uiso 0.5 1 calc R U P . .
H3AB H 0.771146 0.382038 0.809039 0.123 Uiso 0.5 1 calc R U P . .
C1A C 0.6302(17) 0.419(2) 0.8352(14) 0.134(3) Uani 0.5 1 d D U P . .
H1AA H 0.593761 0.399685 0.826251 0.200 Uiso 0.5 1 calc R U P . .
H1AB H 0.632363 0.411941 0.858929 0.200 Uiso 0.5 1 calc R U P . .
H1AC H 0.628180 0.463392 0.831161 0.200 Uiso 0.5 1 calc R U P . .
C3B C 0.580(2) 0.3881(18) 0.4370(11) 0.115(9) Uani 0.5 1 d D U P A -1
C2B C 0.5776(17) 0.3280(17) 0.4244(11) 0.093(9) Uani 0.5 1 d D U P A -1
H2BA H 0.536766 0.320045 0.415693 0.140 Uiso 0.5 1 calc R U P A -1
H2BB H 0.586551 0.298982 0.442085 0.140 Uiso 0.5 1 calc R U P A -1
H2BC H 0.607809 0.323404 0.406880 0.140 Uiso 0.5 1 calc R U P A -1
C1B C 0.5628(16) 0.435(2) 0.4289(11) 0.089(9) Uani 0.5 1 d . . P A -1
H1BA H 0.540598 0.438694 0.408965 0.106 Uiso 0.5 1 calc R U P A -1
H1BB H 0.570663 0.469630 0.442013 0.106 Uiso 0.5 1 calc R U P A -1
C9B C 0.575(2) 0.397(2) 0.5069(11) 0.123(10) Uani 0.5 1 d D U P A -1
H9BA H 0.562024 0.439779 0.504769 0.148 Uiso 0.5 1 calc R U P A -1
H9BB H 0.538258 0.371770 0.509584 0.148 Uiso 0.5 1 calc R U P A -1
C8B C 0.612(2) 0.392(2) 0.5380(13) 0.135(13) Uani 0.5 1 d D . P A -1
H8B H 0.594987 0.379326 0.558408 0.163 Uiso 0.5 1 calc R U P A -1
C7B C 0.668(2) 0.406(3) 0.5340(11) 0.17(2) Uani 0.5 1 d D . P A -1
C10B C 0.711(2) 0.390(4) 0.5626(19) 0.21(3) Uani 0.5 1 d D . P A -1
H10J H 0.752975 0.403062 0.557043 0.311 Uiso 0.5 1 calc R U P A -1
H10K H 0.697927 0.411757 0.582407 0.311 Uiso 0.5 1 calc R U P A -1
H10L H 0.710605 0.346272 0.566463 0.311 Uiso 0.5 1 calc R U P A -1
C4B C 0.6081(19) 0.377(2) 0.4711(11) 0.111(8) Uani 0.5 1 d D U P A -1
H4B H 0.625001 0.334412 0.472539 0.133 Uiso 0.5 1 calc R U P A -1
C5B C 0.654(2) 0.420(2) 0.4765(16) 0.135(11) Uani 0.5 1 d D . P A -1
H5BA H 0.677825 0.421733 0.455761 0.162 Uiso 0.5 1 calc R U P A -1
H5BB H 0.633116 0.459718 0.478348 0.162 Uiso 0.5 1 calc R U P A -1
C6B C 0.695(4) 0.420(3) 0.4998(11) 0.160(17) Uani 0.5 1 d D . P A -1
O1B O 0.738(2) 0.423(3) 0.5037(13) 0.20(2) Uani 0.5 1 d 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
I1 Cu1 2.716(3) . ?
I1 Cu4 2.708(3) 5_455 ?
I1 Cu3 2.722(3) 5_445 ?
I2 Cu2 2.656(3) . ?
I2 Cu4 2.734(3) 5 ?
I2 Cu3 2.732(3) 5_545 ?
I3 Cu1 2.714(3) 5_554 ?
I3 Cu2 2.696(3) 5_454 ?
I3 Cu3 2.610(3) . ?
I4 Cu1 2.715(3) 5_544 ?
I4 Cu2 2.693(3) 5_444 ?
I4 Cu4 2.633(3) . ?
Cu1 Cu2 2.672(4) 1_455 ?
Cu1 Cu4 2.570(3) 5_455 ?
Cu1 Cu3 2.591(3) 5_445 ?
Cu1 N1 2.029(15) . ?
Cu2 Cu4 2.626(4) 5 ?
Cu2 Cu3 2.592(4) 5_545 ?
Cu2 N2 2.051(15) . ?
Cu4 Cu3 2.637(4) 1_545 ?
Cu4 N5 1.927(15) . ?
Cu3 N6 1.991(15) . ?
N3 N4 1.362(16) . ?
N3 C11 1.38(2) . ?
N3 C15 1.40(2) . ?
N1 C5 1.39(2) . ?
N1 C1 1.37(2) . ?
N2 C25 1.32(2) . ?
N2 C24 1.35(3) . ?
C14 C12 1.48(3) . ?
C14 C15 1.37(2) . ?
C14 C19 1.42(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.31(2) . ?
C36 C35 1.40(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.39(3) . ?
C43 C44 1.40(3) . ?
C12 C13 1.37(2) . ?
C12 C11 1.38(2) . ?
C37 N4 1.361(19) . ?
C37 C38 1.36(2) . ?
N5 C31 1.34(2) . ?
N5 C27 1.45(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.44(3) . ?
C4 C5 1.37(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.37(3) . ?
C6 C7 1.23(3) . ?
C6 C3 1.35(2) . ?
C22 C26 1.26(3) . ?
C22 C21 1.45(3) . ?
C22 C23 1.35(3) . ?
C8 C13 1.42(3) . ?
C8 C7 1.42(3) . ?
C8 C9 1.44(3) . ?
C13 H13 0.9500 . ?
N6 C50 1.34(2) . ?
N6 C51 1.29(2) . ?
C41 N4 1.48(2) . ?
C41 C42 1.38(2) . ?
C41 C40 1.35(2) . ?
C33 C32 1.20(2) . ?
C33 C34 1.44(3) . ?
C3 C2 1.38(3) . ?
C5 H5 0.9500 . ?
C11 C10 1.36(2) . ?
C15 C16 1.40(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.32(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.36(2) . ?
C45 H45 0.9500 . ?
C45 C40 1.40(2) . ?
C45 C44 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.40(3) . ?
C42 H42 0.9500 . ?
C40 C38 1.48(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.28(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.42(3) . ?
C44 C46 1.38(3) . ?
C29 C32 1.42(3) . ?
C29 C30 1.40(3) . ?
C29 C28 1.43(3) . ?
O1D C6D 1.25(4) . ?
C34 C39 1.37(3) . ?
C47 C46 1.20(3) . ?
C47 C48 1.42(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(2) . ?
C38 C39 1.37(2) . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.37(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.38(2) . ?
C18 C20 1.44(3) . ?
C18 C17 1.38(3) . ?
C26 H26 0.9500 . ?
C39 H39 0.9500 . ?
C48 C52 1.42(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.44(3) . ?
C21 C20 1.18(3) . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.34(3) . ?
C7D C10D 1.439(12) . ?
C7D C6D 1.42(4) . ?
C7D C8D 1.34(4) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C10D H10A 0.9800 . ?
C10D H10B 0.9800 . ?
C10D H10C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.41(3) . ?
C31 H31 0.9500 . ?
C51 H51 0.9500 . ?
C27 H27 0.9500 . ?
C6D C5D 1.463(12) . ?
C4D H4D 1.0000 . ?
C4D C9D 1.514(12) . ?
C4D C5D 1.518(12) . ?
C4D C2D 1.470(12) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D C8D 1.430(12) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.46(8) . ?
C8A C7A 1.04(6) . ?
C8D H8D 0.9500 . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C2D C3D 1.344(12) . ?
C2D C1D 1.436(12) . ?
C3D H3DA 0.9500 . ?
C3D H3DB 0.9500 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
O1C C6C 1.24(4) . ?
C4C H4C 1.0000 . ?
C4C C2C 1.39(7) . ?
C4C C5C 1.61(7) . ?
C4C C9C 1.47(6) . ?
C2C C3C 1.447(13) . ?
C2C C1C 1.44(7) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.25(6) . ?
C6C C7C 1.27(6) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C8C 1.422(13) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C10C C7C 1.47(6) . ?
C7C C8C 1.378(13) . ?
C8C H8C 0.9500 . ?
C1C H1CA 0.9500 . ?
C1C H1CB 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C4A 1.39(5) . ?
C4A H4A 1.0000 . ?
C4A C2A 1.65(7) . ?
C4A C5A 1.512(13) . ?
C2A C3A 1.23(5) . ?
C2A C1A 1.538(13) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.511(13) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A C7A 1.509(13) . ?
O1A C6A 1.175(13) . ?
C7A C6A 1.58(7) . ?
C3A H3AA 0.9500 . ?
C3A H3AB 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3B C2B 1.413(13) . ?
C3B C1B 1.14(5) . ?
C3B C4B 1.541(13) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C1B H1BA 0.9500 . ?
C1B H1BB 0.9500 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C8B 1.502(13) . ?
C9B C4B 1.68(6) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.29(6) . ?
C7B C10B 1.536(13) . ?
C7B C6B 1.542(13) . ?
C10B H10J 0.9800 . ?
C10B H10K 0.9800 . ?
C10B H10L 0.9800 . ?
C4B H4B 1.0000 . ?
C4B C5B 1.407(13) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.30(8) . ?
C6B O1B 0.96(7) . ?

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
Cu1 I1 Cu3 56.91(8) . 5_445 ?
Cu4 I1 Cu1 56.57(7) 5_455 . ?
Cu4 I1 Cu3 58.10(8) 5_455 5_445 ?
Cu2 I2 Cu4 58.28(8) . 5 ?
Cu2 I2 Cu3 57.47(8) . 5_545 ?
Cu3 I2 Cu4 57.68(8) 5_545 5 ?
Cu2 I3 Cu1 59.18(9) 5_454 5_554 ?
Cu3 I3 Cu1 58.19(8) . 5_554 ?
Cu3 I3 Cu2 58.44(8) . 5_454 ?
Cu2 I4 Cu1 59.21(9) 5_444 5_544 ?
Cu4 I4 Cu1 57.41(8) . 5_544 ?
Cu4 I4 Cu2 59.08(8) . 5_444 ?
I3 Cu1 I1 112.72(10) 5_445 . ?
I3 Cu1 I4 112.59(10) 5_445 5_455 ?
I4 Cu1 I1 114.38(10) 5_455 . ?
Cu2 Cu1 I1 110.28(10) 1_455 . ?
Cu2 Cu1 I3 60.07(9) 1_455 5_445 ?
Cu2 Cu1 I4 59.97(9) 1_455 5_455 ?
Cu4 Cu1 I1 61.56(8) 5_455 . ?
Cu4 Cu1 I3 110.19(11) 5_455 5_445 ?
Cu4 Cu1 I4 59.68(9) 5_455 5_455 ?
Cu4 Cu1 Cu2 60.09(10) 5_455 1_455 ?
Cu4 Cu1 Cu3 61.44(10) 5_455 5_445 ?
Cu3 Cu1 I1 61.67(8) 5_445 . ?
Cu3 Cu1 I3 58.89(9) 5_445 5_445 ?
Cu3 Cu1 I4 109.45(11) 5_445 5_455 ?
Cu3 Cu1 Cu2 58.98(10) 5_445 1_455 ?
N1 Cu1 I1 107.9(5) . . ?
N1 Cu1 I3 108.8(5) . 5_445 ?
N1 Cu1 I4 99.4(5) . 5_455 ?
N1 Cu1 Cu2 141.5(5) . 1_455 ?
N1 Cu1 Cu4 140.6(5) . 5_455 ?
N1 Cu1 Cu3 151.1(5) . 5_445 ?
I2 Cu2 I3 114.11(11) . 5_545 ?
I2 Cu2 I4 112.80(11) . 5 ?
I2 Cu2 Cu1 110.41(11) . 1_655 ?
I4 Cu2 I3 113.91(10) 5 5_545 ?
Cu1 Cu2 I3 60.75(9) 1_655 5_545 ?
Cu1 Cu2 I4 60.82(9) 1_655 5 ?
Cu4 Cu2 I2 62.34(8) 5 . ?
Cu4 Cu2 I3 109.05(11) 5 5_545 ?
Cu4 Cu2 I4 59.33(9) 5 5 ?
Cu4 Cu2 Cu1 58.03(10) 5 1_655 ?
Cu3 Cu2 I2 62.73(8) 5_545 . ?
Cu3 Cu2 I3 59.12(9) 5_545 5_545 ?
Cu3 Cu2 I4 110.14(12) 5_545 5 ?
Cu3 Cu2 Cu1 58.95(11) 5_545 1_655 ?
Cu3 Cu2 Cu4 60.70(10) 5_545 5 ?
N2 Cu2 I2 111.5(4) . . ?
N2 Cu2 I3 101.5(5) . 5_545 ?
N2 Cu2 I4 101.7(5) . 5 ?
N2 Cu2 Cu1 138.1(4) . 1_655 ?
N2 Cu2 Cu4 148.6(5) . 5 ?
N2 Cu2 Cu3 147.3(5) . 5_545 ?
I1 Cu4 I2 113.10(10) 5_544 5_444 ?
I4 Cu4 I1 117.45(10) . 5_544 ?
I4 Cu4 I2 112.21(10) . 5_444 ?
I4 Cu4 Cu3 110.61(10) . 1_545 ?
Cu1 Cu4 I1 61.87(9) 5_544 5_544 ?
Cu1 Cu4 I2 111.13(11) 5_544 5_444 ?
Cu1 Cu4 I4 62.91(8) 5_544 . ?
Cu1 Cu4 Cu2 61.88(11) 5_544 5_444 ?
Cu1 Cu4 Cu3 59.67(10) 5_544 1_545 ?
Cu2 Cu4 I1 111.95(11) 5_444 5_544 ?
Cu2 Cu4 I2 59.38(9) 5_444 5_444 ?
Cu2 Cu4 I4 61.59(8) 5_444 . ?
Cu2 Cu4 Cu3 59.01(10) 5_444 1_545 ?
Cu3 Cu4 I1 61.23(9) 1_545 5_544 ?
Cu3 Cu4 I2 61.13(8) 1_545 5_444 ?
N5 Cu4 I1 101.7(4) . 5_544 ?
N5 Cu4 I2 101.3(4) . 5_444 ?
N5 Cu4 I4 109.1(4) . . ?
N5 Cu4 Cu1 147.3(4) . 5_544 ?
N5 Cu4 Cu2 145.5(4) . 5_444 ?
N5 Cu4 Cu3 140.2(4) . 1_545 ?
I1 Cu3 I2 112.70(10) 5_554 5_454 ?
I3 Cu3 I1 115.92(11) . 5_554 ?
I3 Cu3 I2 114.43(10) . 5_454 ?
I3 Cu3 Cu4 111.41(10) . 1_565 ?
Cu1 Cu3 I1 61.42(9) 5_554 5_554 ?
Cu1 Cu3 I2 110.55(11) 5_554 5_454 ?
Cu1 Cu3 I3 62.92(8) 5_554 . ?
Cu1 Cu3 Cu2 62.07(11) 5_554 5_454 ?
Cu1 Cu3 Cu4 58.89(10) 5_554 1_565 ?
Cu2 Cu3 I1 112.58(12) 5_454 5_554 ?
Cu2 Cu3 I2 59.79(8) 5_454 5_454 ?
Cu2 Cu3 I3 62.44(8) 5_454 . ?
Cu2 Cu3 Cu4 60.30(10) 5_454 1_565 ?
Cu4 Cu3 I1 60.68(9) 1_565 5_554 ?
Cu4 Cu3 I2 61.20(8) 1_565 5_454 ?
N6 Cu3 I1 96.3(4) . 5_554 ?
N6 Cu3 I2 105.3(4) . 5_454 ?
N6 Cu3 I3 110.0(5) . . ?
N6 Cu3 Cu1 142.9(4) . 5_554 ?
N6 Cu3 Cu2 150.7(4) . 5_454 ?
N6 Cu3 Cu4 138.3(5) . 1_565 ?
N4 N3 C11 127.4(15) . . ?
N4 N3 C15 122.1(14) . . ?
C11 N3 C15 110.5(14) . . ?
C5 N1 Cu1 122.3(12) . . ?
C1 N1 Cu1 121.5(13) . . ?
C1 N1 C5 115.6(16) . . ?
C25 N2 Cu2 123.0(15) . . ?
C25 N2 C24 116.0(19) . . ?
C24 N2 Cu2 120.9(14) . . ?
C15 C14 C12 106.5(15) . . ?
C15 C14 C19 121.0(18) . . ?
C19 C14 C12 132.5(15) . . ?
C37 C36 H36 121.8 . . ?
C37 C36 C35 116.5(17) . . ?
C35 C36 H36 121.8 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(19) . . ?
C44 C43 H43 119.5 . . ?
C13 C12 C14 132.6(15) . . ?
C13 C12 C11 119.8(16) . . ?
C11 C12 C14 107.6(15) . . ?
C36 C37 N4 126.5(16) . . ?
C36 C37 C38 123.0(16) . . ?
N4 C37 C38 110.3(15) . . ?
C31 N5 Cu4 126.3(13) . . ?
C31 N5 C27 112.9(16) . . ?
C27 N5 Cu4 120.6(12) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
C5 C4 C3 115.4(18) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 C36 122.0(17) . . ?
C34 C35 H35 119.0 . . ?
C7 C6 C3 178(2) . . ?
C26 C22 C21 123(2) . . ?
C26 C22 C23 114(2) . . ?
C23 C22 C21 121.5(19) . . ?
C13 C8 C7 120.8(17) . . ?
C13 C8 C9 117.4(15) . . ?
C7 C8 C9 121.7(17) . . ?
C12 C13 C8 119.4(16) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
C50 N6 Cu3 125.1(13) . . ?
C51 N6 Cu3 118.7(13) . . ?
C51 N6 C50 116.1(16) . . ?
C42 C41 N4 125.3(17) . . ?
C40 C41 N4 107.5(14) . . ?
C40 C41 C42 127.0(17) . . ?
N3 N4 C41 124.0(14) . . ?
C37 N4 N3 128.4(14) . . ?
C37 N4 C41 107.5(14) . . ?
C6 C7 C8 177(2) . . ?
C32 C33 C34 177(2) . . ?
C6 C3 C4 118.3(18) . . ?
C6 C3 C2 123.3(19) . . ?
C2 C3 C4 117.5(17) . . ?
N1 C5 H5 117.1 . . ?
C4 C5 N1 125.8(18) . . ?
C4 C5 H5 117.1 . . ?
C12 C11 N3 107.2(16) . . ?
C10 C11 N3 128.4(18) . . ?
C10 C11 C12 124.2(18) . . ?
C14 C15 N3 108.1(16) . . ?
C14 C15 C16 122.0(19) . . ?
C16 C15 N3 129.8(17) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 N1 121.6(18) . . ?
C2 C1 H1 119.2 . . ?
N6 C50 H50 116.7 . . ?
N6 C50 C49 126.6(18) . . ?
C49 C50 H50 116.7 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C40 121.0(16) . . ?
C14 C19 H19 123.2 . . ?
C18 C19 C14 113.6(17) . . ?
C18 C19 H19 123.2 . . ?
C43 C42 H42 122.7 . . ?
C41 C42 C43 114.6(19) . . ?
C41 C42 H42 122.7 . . ?
C41 C40 C45 116.2(15) . . ?
C41 C40 C38 107.0(14) . . ?
C45 C40 C38 136.7(15) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117(2) . . ?
C17 C16 H16 121.5 . . ?
N2 C25 H25 121.0 . . ?
N2 C25 C26 118(2) . . ?
C26 C25 H25 121.0 . . ?
C45 C44 C43 120.1(18) . . ?
C45 C44 C46 121.8(18) . . ?
C46 C44 C43 118.0(18) . . ?
C32 C29 C28 118.6(17) . . ?
C30 C29 C32 123.5(19) . . ?
C30 C29 C28 117.9(18) . . ?
C33 C32 C29 175(2) . . ?
C35 C34 C33 118.4(19) . . ?
C39 C34 C35 119.3(18) . . ?
C39 C34 C33 121.4(19) . . ?
C46 C47 C48 173(2) . . ?
C29 C30 H30 121.7 . . ?
C31 C30 C29 116.6(18) . . ?
C31 C30 H30 121.7 . . ?
C37 C38 C40 107.5(14) . . ?
C37 C38 C39 121.1(17) . . ?
C39 C38 C40 131.3(17) . . ?
C47 C46 C44 175(2) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 C3 123.7(17) . . ?
C1 C2 H2 118.2 . . ?
C11 C10 H10 121.6 . . ?
C11 C10 C9 116.7(19) . . ?
C9 C10 H10 121.6 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.4(18) . . ?
C48 C49 H49 120.3 . . ?
C19 C18 C20 118(2) . . ?
C17 C18 C19 122(2) . . ?
C17 C18 C20 120(2) . . ?
C22 C26 C25 126(2) . . ?
C22 C26 H26 116.8 . . ?
C25 C26 H26 116.8 . . ?
C34 C39 C38 117.6(18) . . ?
C34 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C49 C48 C47 123.8(19) . . ?
C49 C48 C52 115.0(17) . . ?
C52 C48 C47 121.0(18) . . ?
C48 C52 H52 120.2 . . ?
C48 C52 C51 119.5(18) . . ?
C51 C52 H52 120.2 . . ?
C20 C21 C22 170(2) . . ?
C21 C20 C18 174(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(18) . . ?
C10 C9 H9 118.8 . . ?
N2 C24 H24 118.4 . . ?
C23 C24 N2 123(2) . . ?
C23 C24 H24 118.4 . . ?
C6D C7D C10D 119(3) . . ?
C8D C7D C10D 127(3) . . ?
C8D C7D C6D 113(3) . . ?
C16 C17 C18 124(2) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C7D C10D H10A 109.5 . . ?
C7D C10D H10B 109.5 . . ?
C7D C10D H10C 109.5 . . ?
H10A C10D H10B 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(19) . . ?
C27 C28 H28 119.4 . . ?
N5 C31 C30 130.3(18) . . ?
N5 C31 H31 114.9 . . ?
C30 C31 H31 114.9 . . ?
N6 C51 C52 122.8(18) . . ?
N6 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
N5 C27 H27 119.6 . . ?
C28 C27 N5 121(2) . . ?
C28 C27 H27 119.6 . . ?
O1D C6D C7D 118(3) . . ?
O1D C6D C5D 120(3) . . ?
C7D C6D C5D 122(3) . . ?
C9D C4D H4D 110.1 . . ?
C9D C4D C5D 107(3) . . ?
C5D C4D H4D 110.1 . . ?
C2D C4D H4D 110.1 . . ?
C2D C4D C9D 110(3) . . ?
C2D C4D C5D 109(3) . . ?
C4D C9D H9DA 109.9 . . ?
C4D C9D H9DB 109.9 . . ?
H9DA C9D H9DB 108.3 . . ?
C8D C9D C4D 109(3) . . ?
C8D C9D H9DA 109.9 . . ?
C8D C9D H9DB 109.9 . . ?
C9A C8A H8A 117.0 . . ?
C7A C8A H8A 117.0 . . ?
C7A C8A C9A 126(5) . . ?
C7D C8D C9D 129(3) . . ?
C7D C8D H8D 115.5 . . ?
C9D C8D H8D 115.5 . . ?
C6D C5D C4D 112(3) . . ?
C6D C5D H5DA 109.2 . . ?
C6D C5D H5DB 109.2 . . ?
C4D C5D H5DA 109.2 . . ?
C4D C5D H5DB 109.2 . . ?
H5DA C5D H5DB 107.9 . . ?
C3D C2D C4D 125(4) . . ?
C3D C2D C1D 113(4) . . ?
C1D C2D C4D 121.4(15) . . ?
C2D C3D H3DA 120.0 . . ?
C2D C3D H3DB 120.0 . . ?
H3DA C3D H3DB 120.0 . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C2C C4C H4C 99.6 . . ?
C2C C4C C5C 129(5) . . ?
C2C C4C C9C 116(4) . . ?
C5C C4C H4C 99.6 . . ?
C9C C4C H4C 99.6 . . ?
C9C C4C C5C 107(4) . . ?
C4C C2C C3C 127(5) . . ?
C4C C2C C1C 120(4) . . ?
C1C C2C C3C 113(5) . . ?
C4C C5C H5CA 107.1 . . ?
C4C C5C H5CB 107.1 . . ?
H5CA C5C H5CB 106.8 . . ?
C6C C5C C4C 121(5) . . ?
C6C C5C H5CA 107.1 . . ?
C6C C5C H5CB 107.1 . . ?
O1C C6C C7C 127(5) . . ?
C5C C6C O1C 113(5) . . ?
C5C C6C C7C 119(4) . . ?
C4C C9C H9CA 110.4 . . ?
C4C C9C H9CB 110.4 . . ?
H9CA C9C H9CB 108.6 . . ?
C8C C9C C4C 107(4) . . ?
C8C C9C H9CA 110.4 . . ?
C8C C9C H9CB 110.4 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
C6C C7C C10C 125(4) . . ?
C6C C7C C8C 119(4) . . ?
C8C C7C C10C 116(4) . . ?
C9C C8C H8C 115.5 . . ?
C7C C8C C9C 129(4) . . ?
C7C C8C H8C 115.5 . . ?
C2C C1C H1CA 120.0 . . ?
C2C C1C H1CB 120.0 . . ?
H1CA C1C H1CB 120.0 . . ?
C8A C9A H9AA 108.2 . . ?
C8A C9A H9AB 108.2 . . ?
H9AA C9A H9AB 107.3 . . ?
C4A C9A C8A 116(4) . . ?
C4A C9A H9AA 108.2 . . ?
C4A C9A H9AB 108.2 . . ?
C9A C4A H4A 103.9 . . ?
C9A C4A C2A 116(4) . . ?
C9A C4A C5A 103(4) . . ?
C2A C4A H4A 103.9 . . ?
C5A C4A H4A 103.9 . . ?
C5A C4A C2A 124(4) . . ?
C3A C2A C4A 97(4) . . ?
C3A C2A C1A 132(5) . . ?
C1A C2A C4A 116(5) . . ?
C4A C5A H5AA 107.4 . . ?
C4A C5A H5AB 107.4 . . ?
H5AA C5A H5AB 107.0 . . ?
C6A C5A C4A 120(4) . . ?
C6A C5A H5AA 107.4 . . ?
C6A C5A H5AB 107.4 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
C8A C7A C10A 120(6) . . ?
C8A C7A C6A 127(6) . . ?
C10A C7A C6A 112(5) . . ?
C5A C6A C7A 98(4) . . ?
O1A C6A C5A 133(5) . . ?
O1A C6A C7A 129(5) . . ?
C2A C3A H3AA 120.0 . . ?
C2A C3A H3AB 120.0 . . ?
H3AA C3A H3AB 120.0 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2B C3B C4B 101(4) . . ?
C1B C3B C2B 136(5) . . ?
C1B C3B C4B 123(4) . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C3B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3B C1B H1BA 120.0 . . ?
C3B C1B H1BB 120.0 . . ?
H1BA C1B H1BB 120.0 . . ?
H9BA C9B H9BB 107.0 . . ?
C8B C9B H9BA 107.6 . . ?
C8B C9B H9BB 107.6 . . ?
C8B C9B C4B 119(4) . . ?
C4B C9B H9BA 107.6 . . ?
C4B C9B H9BB 107.6 . . ?
C9B C8B H8B 123.6 . . ?
C7B C8B C9B 113(5) . . ?
C7B C8B H8B 123.6 . . ?
C8B C7B C10B 116(4) . . ?
C8B C7B C6B 122(5) . . ?
C10B C7B C6B 120(5) . . ?
C7B C10B H10J 109.5 . . ?
C7B C10B H10K 109.5 . . ?
C7B C10B H10L 109.5 . . ?
H10J C10B H10K 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C3B C4B C9B 125(4) . . ?
C3B C4B H4B 110.5 . . ?
C9B C4B H4B 110.5 . . ?
C5B C4B C3B 109(4) . . ?
C5B C4B C9B 90(4) . . ?
C5B C4B H4B 110.5 . . ?
C4B C5B H5BA 105.4 . . ?
C4B C5B H5BB 105.4 . . ?
H5BA C5B H5BB 106.0 . . ?
C6B C5B C4B 127(6) . . ?
C6B C5B H5BA 105.4 . . ?
C6B C5B H5BB 105.4 . . ?
C5B C6B C7B 113(6) . . ?
O1B C6B C7B 104(4) . . ?
O1B C6B C5B 143(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 N1 C5 C4 178.6(15) . . . . ?
Cu1 N1 C1 C2 -176.0(14) . . . . ?
Cu2 N2 C25 C26 178.1(14) . . . . ?
Cu2 N2 C24 C23 180(2) . . . . ?
Cu4 N5 C31 C30 -178.1(16) . . . . ?
Cu4 N5 C27 C28 173.1(16) . . . . ?
Cu3 N6 C50 C49 -178.1(13) . . . . ?
Cu3 N6 C51 C52 -179.5(14) . . . . ?
N3 C11 C10 C9 175.7(17) . . . . ?
N3 C15 C16 C17 179.3(18) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
N2 C25 C26 C22 -1(4) . . . . ?
N2 C24 C23 C22 6(5) . . . . ?
C14 C12 C13 C8 179.4(19) . . . . ?
C14 C12 C11 N3 3(2) . . . . ?
C14 C12 C11 C10 178.2(17) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C14 C19 C18 C20 -177.2(18) . . . . ?
C14 C19 C18 C17 6(3) . . . . ?
C36 C37 N4 N3 1(3) . . . . ?
C36 C37 N4 C41 -174.7(18) . . . . ?
C36 C37 C38 C40 177.4(16) . . . . ?
C36 C37 C38 C39 -6(3) . . . . ?
C36 C35 C34 C33 -175.7(17) . . . . ?
C36 C35 C34 C39 -7(3) . . . . ?
C12 C14 C15 N3 1(2) . . . . ?
C12 C14 C15 C16 178.4(17) . . . . ?
C12 C14 C19 C18 178(2) . . . . ?
C12 C11 C10 C9 2(3) . . . . ?
C37 C36 C35 C34 2(3) . . . . ?
C37 C38 C39 C34 0(3) . . . . ?
C4 C3 C2 C1 5(3) . . . . ?
C35 C36 C37 N4 179.5(16) . . . . ?
C35 C36 C37 C38 5(3) . . . . ?
C35 C34 C39 C38 6(3) . . . . ?
C6 C3 C2 C1 174.6(19) . . . . ?
C13 C12 C11 N3 -176.1(15) . . . . ?
C13 C12 C11 C10 -1(3) . . . . ?
C13 C8 C9 C10 -3(3) . . . . ?
N6 C50 C49 C48 3(3) . . . . ?
C41 C40 C38 C37 -4(2) . . . . ?
C41 C40 C38 C39 -179.9(19) . . . . ?
N4 N3 C11 C12 178.5(15) . . . . ?
N4 N3 C11 C10 4(3) . . . . ?
N4 N3 C15 C14 -179.9(15) . . . . ?
N4 N3 C15 C16 3(3) . . . . ?
N4 C37 C38 C40 2.2(19) . . . . ?
N4 C37 C38 C39 178.6(15) . . . . ?
N4 C41 C42 C43 177.2(18) . . . . ?
N4 C41 C40 C45 -177.3(14) . . . . ?
N4 C41 C40 C38 4(2) . . . . ?
C7 C8 C13 C12 -172.5(18) . . . . ?
C7 C8 C9 C10 173.0(19) . . . . ?
C33 C34 C39 C38 174.1(16) . . . . ?
C3 C4 C5 N1 -3(3) . . . . ?
C5 N1 C1 C2 -4(3) . . . . ?
C5 C4 C3 C6 -172.6(17) . . . . ?
C5 C4 C3 C2 -3(3) . . . . ?
C11 N3 N4 C37 -90(2) . . . . ?
C11 N3 N4 C41 85(2) . . . . ?
C11 N3 C15 C14 1(2) . . . . ?
C11 N3 C15 C16 -176.1(18) . . . . ?
C11 C12 C13 C8 -1(3) . . . . ?
C11 C10 C9 C8 0(3) . . . . ?
C15 N3 N4 C37 92(2) . . . . ?
C15 N3 N4 C41 -93(2) . . . . ?
C15 N3 C11 C12 -3.0(19) . . . . ?
C15 N3 C11 C10 -177.7(19) . . . . ?
C15 C14 C12 C13 177(2) . . . . ?
C15 C14 C12 C11 -2(2) . . . . ?
C15 C14 C19 C18 -4(3) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C1 N1 C5 C4 7(3) . . . . ?
C50 N6 C51 C52 2(3) . . . . ?
C50 C49 C48 C47 178.8(17) . . . . ?
C50 C49 C48 C52 -7(2) . . . . ?
C45 C40 C38 C37 177.8(19) . . . . ?
C45 C40 C38 C39 2(3) . . . . ?
C19 C14 C12 C13 -5(4) . . . . ?
C19 C14 C12 C11 176.1(19) . . . . ?
C19 C14 C15 N3 -178.2(16) . . . . ?
C19 C14 C15 C16 0(3) . . . . ?
C19 C18 C17 C16 -5(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C42 C43 C44 C46 179.7(19) . . . . ?
C42 C41 N4 N3 6(3) . . . . ?
C42 C41 N4 C37 -178.6(19) . . . . ?
C42 C41 C40 C45 -2(3) . . . . ?
C42 C41 C40 C38 179.7(19) . . . . ?
C40 C41 N4 N3 -178.7(16) . . . . ?
C40 C41 N4 C37 -3(2) . . . . ?
C40 C41 C42 C43 2(3) . . . . ?
C40 C45 C44 C43 0(3) . . . . ?
C40 C45 C44 C46 -178.9(18) . . . . ?
C40 C38 C39 C34 175.8(17) . . . . ?
C25 N2 C24 C23 -1(4) . . . . ?
C44 C43 C42 C41 -2(3) . . . . ?
C44 C45 C40 C41 1(3) . . . . ?
C44 C45 C40 C38 178.5(18) . . . . ?
C29 C30 C31 N5 5(3) . . . . ?
C29 C28 C27 N5 5(3) . . . . ?
C32 C29 C30 C31 179.0(17) . . . . ?
C32 C29 C28 C27 176.3(18) . . . . ?
O1D C6D C5D C4D 154(3) . . . . ?
C47 C48 C52 C51 -176.5(18) . . . . ?
C30 C29 C28 C27 -4(3) . . . . ?
C38 C37 N4 N3 175.8(16) . . . . ?
C38 C37 N4 C41 0.3(19) . . . . ?
C49 C48 C52 C51 9(3) . . . . ?
C26 C22 C21 C20 153(14) . . . . ?
C26 C22 C23 C24 -7(4) . . . . ?
C48 C52 C51 N6 -7(3) . . . . ?
C21 C22 C26 C25 174(2) . . . . ?
C21 C22 C23 C24 -177(3) . . . . ?
C20 C18 C17 C16 178(2) . . . . ?
C9 C8 C13 C12 3(3) . . . . ?
C24 N2 C25 C26 -1(3) . . . . ?
C7D C6D C5D C4D -21(5) . . . . ?
C23 C22 C26 C25 5(4) . . . . ?
C23 C22 C21 C20 -38(16) . . . . ?
C10D C7D C6D O1D 2(5) . . . . ?
C10D C7D C6D C5D 177(3) . . . . ?
C10D C7D C8D C9D -179(4) . . . . ?
C28 C29 C30 C31 -1(3) . . . . ?
C31 N5 C27 C28 -2(3) . . . . ?
C51 N6 C50 C49 0(3) . . . . ?
C27 N5 C31 C30 -3(3) . . . . ?
C6D C7D C8D C9D 12(6) . . . . ?
C4D C9D C8D C7D 23(6) . . . . ?
C9D C4D C5D C6D 54(4) . . . . ?
C9D C4D C2D C3D 41(6) . . . . ?
C9D C4D C2D C1D -133(4) . . . . ?
C8A C9A C4A C2A -180(4) . . . . ?
C8A C9A C4A C5A -41(6) . . . . ?
C8A C7A C6A C5A 31(9) . . . . ?
C8A C7A C6A O1A -151(8) . . . . ?
C8D C7D C6D O1D 173(3) . . . . ?
C8D C7D C6D C5D -12(5) . . . . ?
C5D C4D C9D C8D -54(4) . . . . ?
C5D C4D C2D C3D -76(6) . . . . ?
C5D C4D C2D C1D 110(5) . . . . ?
C2D C4D C9D C8D -172(3) . . . . ?
C2D C4D C5D C6D 173(3) . . . . ?
O1C C6C C7C C10C 14(8) . . . . ?
O1C C6C C7C C8C -166(4) . . . . ?
C4C C5C C6C O1C 145(4) . . . . ?
C4C C5C C6C C7C -32(7) . . . . ?
C4C C9C C8C C7C 27(7) . . . . ?
C2C C4C C5C C6C -165(5) . . . . ?
C2C C4C C9C C8C 170(5) . . . . ?
C5C C4C C2C C3C 56(9) . . . . ?
C5C C4C C2C C1C -125(6) . . . . ?
C5C C4C C9C C8C -39(6) . . . . ?
C5C C6C C7C C10C -170(5) . . . . ?
C5C C6C C7C C8C 10(7) . . . . ?
C6C C7C C8C C9C -9(8) . . . . ?
C9C C4C C2C C3C -160(6) . . . . ?
C9C C4C C2C C1C 19(8) . . . . ?
C9C C4C C5C C6C 49(6) . . . . ?
C10C C7C C8C C9C 172(5) . . . . ?
C9A C8A C7A C10A 165(5) . . . . ?
C9A C8A C7A C6A -23(11) . . . . ?
C9A C4A C2A C3A -1(5) . . . . ?
C9A C4A C2A C1A 143(4) . . . . ?
C9A C4A C5A C6A 59(7) . . . . ?
C4A C5A C6A O1A 132(7) . . . . ?
C4A C5A C6A C7A -49(7) . . . . ?
C2A C4A C5A C6A -166(5) . . . . ?
C5A C4A C2A C3A -131(5) . . . . ?
C5A C4A C2A C1A 14(7) . . . . ?
C10A C7A C6A C5A -157(5) . . . . ?
C10A C7A C6A O1A 22(9) . . . . ?
C7A C8A C9A C4A 30(9) . . . . ?
C3B C4B C5B C6B -168(6) . . . . ?
C2B C3B C4B C9B -122(4) . . . . ?
C2B C3B C4B C5B 135(4) . . . . ?
C1B C3B C4B C9B 51(7) . . . . ?
C1B C3B C4B C5B -52(7) . . . . ?
C9B C8B C7B C10B -169(6) . . . . ?
C9B C8B C7B C6B -6(10) . . . . ?
C9B C4B C5B C6B 65(8) . . . . ?
C8B C9B C4B C3B -171(4) . . . . ?
C8B C9B C4B C5B -58(6) . . . . ?
C8B C7B C6B C5B 4(11) . . . . ?
C8B C7B C6B O1B -172(8) . . . . ?
C10B C7B C6B C5B 166(7) . . . . ?
C10B C7B C6B O1B -10(11) . . . . ?
C4B C9B C8B C7B 37(8) . . . . ?
C4B C5B C6B C7B -46(10) . . . . ?
C4B C5B C6B O1B 128(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.095 757.8 169.1 '4.46 C4H8O'
2 0.000 0.000 0.373 49.9 8.9 ?
3 0.000 0.500 0.345 757.8 169.1 '4.46 C4H8O'
4 -0.040 0.241 0.863 22.8 0.0 ?
5 0.000 0.500 0.623 49.9 8.9 ?
6 0.040 0.759 0.863 22.8 0.0 ?
7 0.500 0.000 0.845 757.8 169.1 '4.46 C4H8O'
8 0.500 0.500 0.595 757.8 169.1 '4.46 C4H8O'
9 0.241 0.540 0.113 22.8 0.0 ?
10 0.259 0.960 0.613 22.8 0.0 ?
11 0.500 0.500 0.873 49.9 8.9 ?
12 0.460 0.741 0.363 22.8 0.0 ?
13 0.500 0.000 0.123 49.9 8.9 ?
14 0.540 0.259 0.363 22.8 0.0 ?
15 0.741 0.040 0.613 22.8 0.0 ?
16 0.759 0.460 0.113 22.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.910(11)
2 0.090(11)


# start Validation Reply Form
_vrf_PLAT342_zxxqt_collect       
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
_vrf_PLAT915_zxxqt_collect       
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage        
RESPONSE:This is due to improper data collection. 
Since the molecule was used with known chiralty, the
Flack parameter does not need to be determined experimentally.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_34jyjbf-collect
_database_code_depnum_ccdc_archive 'CCDC 2309579'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H56 Cu8 I8 N12, C8 H10 O3, 14[C4H8O]'
_chemical_formula_sum            'C168 H178 Cu8 I8 N12 O17'
_chemical_formula_weight         4160.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   22.1118(4)
_cell_length_b                   22.1118(4)
_cell_length_c                   40.2666(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19687.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      66.8420
_cell_measurement_theta_min      3.5860
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.324
_exptl_absorpt_coefficient_mu    11.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8248
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            31075
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.579
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 108.00   0.50    3.00    --   42.30  77.00-150.00   56
  2  ω     89.00 122.00   0.50    3.00    --   42.30  77.00-180.00   66
  3  ω    -33.00  17.00   0.50    3.00    --   42.30 -82.00-180.00  100
  4  ω     42.00  81.00   0.50    3.00    --   42.30 -82.00-180.00   78
  5  ω    165.00 191.00   0.50    6.00    --  101.60  82.00  30.00   52
  6  ω    106.00 154.00   0.50    6.00    --  101.60  82.00  30.00   96
  7  ω     91.00 186.00   0.50    6.00    --  101.60  82.00-180.00  190
  8  ω    111.00 191.00   0.50    6.00    --  101.60  77.00 -60.00  160
  9  ω    100.00 133.00   0.50    6.00    --  101.60  82.00  90.00   66
 10  ω     91.00 164.00   0.50    6.00    --  101.60  82.00-120.00  146
 11  ω    -23.00   3.00   0.50    3.00    --   42.30 -57.00 -60.00   52
 12  ω    102.00 128.00   0.50    6.00    --  101.60 -63.00 120.00   52
 13  ω    108.00 134.00   0.50    6.00    --  101.60  82.00-150.00   52
 14  ω     29.00  66.00   0.50    6.00    --  101.60 -63.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0484804000
_diffrn_orient_matrix_UB_12      -0.0231326000
_diffrn_orient_matrix_UB_13      -0.0243491000
_diffrn_orient_matrix_UB_21      0.0122837000
_diffrn_orient_matrix_UB_22      -0.0653521000
_diffrn_orient_matrix_UB_23      0.0113393000
_diffrn_orient_matrix_UB_31      -0.0485939000
_diffrn_orient_matrix_UB_32      0.0064405000
_diffrn_orient_matrix_UB_33      0.0272360000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.556
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.572
_reflns_number_gt                6575
_reflns_number_total             13699
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.503(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         13699
_refine_ls_number_restraints     631
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+126.9007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2431
_refine_special_details          
'A solvent mask was calculated and 2170 electrons were found in a volume of 9933Å³ in 1 void per unit cell. This is consistent with the presence of 7[C4H8O] per formula unit which account for 2240 electrons per unit cell.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.497(11)
 0.503(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3A-C5A
 1.4 with sigma of 0.01
4. Rigid bond restraints
 C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C46 \\sim C47: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C7A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C47) = Uanis(C43)
6. Rigid body (RIGU) restrains
 O1A, O2A, O3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 I1, I2, I3, I4, Cu1, Cu2, Cu3, Cu4, N1, N2, N4, N5, N6, N26, C1, C2, C3, C4,
 C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21,
  C23, C24, C25, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38,
 C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 I1, I2, I3, I4, Cu1, Cu2, Cu3, Cu4, N1, N2, N4, N5, N6, N26, C1, H1, C2, H2,
 C3, C4, H4, C5, H5, C6, C7, C8, C9, H9, C10, H10, C11, C12, C13, H13, C14, C15,
  H15, C16, C17, H17, C18, H18, C19, C20, C21, C23, C24, H24, C25, H25, C27,
 H27, C28, H28, C29, C30, H30, C31, H31, C32, C33, H33, C34, C35, C36, C37, H37,
  C38, H38, C39, C40, H40, C41, C42, C43, C44, H44, C45, H45, C46, H46, C47,
 H47, C48, C49, C50, C51, H51, C52, H52, C53, H53, C54, H54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Fixed Sof: O1A(0.5) O2A(0.5) O3A(0.5) H3A(0.5) C1A(0.5) C2A(0.5) C3A(0.5)
 H3AA(0.5) C4A(0.5) H4A(0.5) C5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7AA(0.5)
 H7AB(0.5) H7AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
8.a Me refined with riding coordinates:
 C7A(H7AA,H7AB,H7AC)
8.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C44(H44), C47(H47), C46(H46), C1(H1), C2(H2), C4(H4), C5(H5),
 C9(H9), C10(H10), C13(H13), C15(H15), C17(H17), C18(H18), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C37(H37), C38(H38), C40(H40),
  C51(H51), C52(H52), C53(H53), C54(H54), C3A(H3AA), C4A(H4A), C6A(H6A)
8.c Fitted hexagon refined as free rotating group:
 N5(C45,C44,C43,C47,C46), C23(C24,C25,N26,C27,C28), C1A(C2A,C3A,C4A,C5A,C6A)
8.d Tetrahedral OH refined with riding coordinates:
 O3A(H3A)
8.e Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.78786(12) 0.97884(10) 0.21862(4) 0.1249(7) Uani 1 1 d . . . . .
I2 I 0.37336(10) 0.59963(10) 0.79681(4) 0.1198(7) Uani 1 1 d . . . . .
I3 I 1.17207(11) 0.57482(10) 0.79611(5) 0.1215(7) Uani 1 1 d . . . . .
I4 I 0.76302(9) 0.18007(9) 0.21454(4) 0.1082(6) Uani 1 1 d . . . . .
Cu1 Cu 0.7816(2) 1.0258(2) 0.27794(9) 0.1182(14) Uani 1 1 d . . . . .
Cu2 Cu 0.3332(2) 0.5887(2) 0.73234(9) 0.1120(13) Uani 1 1 d . . . . .
Cu3 Cu 1.2152(2) 0.5707(2) 0.73181(9) 0.1086(12) Uani 1 1 d . . . . .
Cu4 Cu 0.7641(2) 0.14578(19) 0.27475(9) 0.1113(13) Uani 1 1 d . . . . .
N1 N 0.7798(10) 0.9609(11) 0.3090(5) 0.102(6) Uani 1 1 d . . . . .
N2 N 0.7769(10) 0.5821(10) 0.4874(5) 0.099(5) Uani 1 1 d . . . . .
N4 N 0.7744(10) 0.5814(10) 0.5227(5) 0.102(5) Uani 1 1 d . . . . .
N5 N 1.1440(8) 0.5666(9) 0.7002(4) 0.115(6) Uani 1 1 d G . . . .
C45 C 1.1556(7) 0.5646(10) 0.6663(4) 0.128(9) Uani 1 1 d G . . . .
H45 H 1.195134 0.560830 0.658727 0.154 Uiso 1 1 calc R U . . .
C44 C 1.1081(10) 0.5682(11) 0.6438(3) 0.143(11) Uani 1 1 d G . . . .
H44 H 1.115878 0.566909 0.621120 0.172 Uiso 1 1 calc R U . . .
C43 C 1.0490(8) 0.5739(12) 0.6552(4) 0.144(6) Uani 1 1 d G . . . .
C47 C 1.0374(7) 0.5759(11) 0.6891(5) 0.144(6) Uani 1 1 d G U . . .
H47 H 0.997916 0.579674 0.696708 0.172 Uiso 1 1 calc R U . . .
C46 C 1.0849(9) 0.5723(10) 0.7116(3) 0.144(6) Uani 1 1 d G U . . .
H46 H 1.077171 0.573595 0.734315 0.173 Uiso 1 1 calc R U . . .
N6 N 0.4046(12) 0.5855(14) 0.7019(6) 0.135(9) Uani 1 1 d . . . . .
C1 C 0.7823(14) 0.8996(14) 0.3004(7) 0.117(8) Uani 1 1 d . . . . .
H1 H 0.792996 0.893120 0.278332 0.140 Uiso 1 1 calc R U . . .
C2 C 0.7723(19) 0.8474(16) 0.3177(8) 0.147(12) Uani 1 1 d . . . . .
H2 H 0.762989 0.810105 0.308361 0.177 Uiso 1 1 calc R U . . .
C3 C 0.7785(16) 0.8596(15) 0.3535(7) 0.122(9) Uani 1 1 d . . . . .
C4 C 0.7761(16) 0.9202(14) 0.3648(8) 0.127(10) Uani 1 1 d . . . . .
H4 H 0.770538 0.926966 0.387360 0.152 Uiso 1 1 calc R U . . .
C5 C 0.7820(13) 0.9741(14) 0.3423(7) 0.112(8) Uani 1 1 d . . . . .
H5 H 0.786833 1.013273 0.350343 0.134 Uiso 1 1 calc R U . . .
C6 C 0.7798(15) 0.8129(14) 0.3802(7) 0.115(9) Uani 1 1 d . . . . .
C7 C 0.7822(13) 0.7726(14) 0.3983(7) 0.105(7) Uani 1 1 d . . . . .
C8 C 0.7786(13) 0.7235(14) 0.4199(7) 0.107(7) Uani 1 1 d . . . . .
C9 C 0.7824(13) 0.7341(14) 0.4531(6) 0.105(7) Uani 1 1 d . . . . .
H9 H 0.785489 0.774313 0.459587 0.127 Uiso 1 1 calc R U . . .
C10 C 0.7823(11) 0.6912(12) 0.4782(7) 0.098(6) Uani 1 1 d . . . . .
H10 H 0.785593 0.702075 0.500452 0.117 Uiso 1 1 calc R U . . .
C11 C 0.7767(9) 0.6296(12) 0.4682(6) 0.084(5) Uani 1 1 d . . . . .
C12 C 0.7695(10) 0.6177(12) 0.4328(6) 0.090(5) Uani 1 1 d . . . . .
C13 C 0.7715(12) 0.6643(13) 0.4102(6) 0.104(7) Uani 1 1 d . . . . .
H13 H 0.767918 0.655558 0.387739 0.125 Uiso 1 1 calc R U . . .
C14 C 0.7613(11) 0.5508(13) 0.4332(6) 0.093(5) Uani 1 1 d . . . . .
C15 C 0.7551(9) 0.5091(12) 0.4097(6) 0.091(5) Uani 1 1 d . . . . .
H15 H 0.753825 0.521302 0.387568 0.109 Uiso 1 1 calc R U . . .
C16 C 0.7503(12) 0.4466(14) 0.4171(7) 0.103(6) Uani 1 1 d . . . . .
C17 C 0.7507(15) 0.4298(15) 0.4476(8) 0.125(7) Uani 1 1 d . U . . .
H17 H 0.742653 0.389277 0.452016 0.150 Uiso 1 1 calc R U . . .
C18 C 0.7620(12) 0.4674(13) 0.4744(7) 0.105(6) Uani 1 1 d . U . . .
H18 H 0.765307 0.453180 0.496071 0.126 Uiso 1 1 calc R U . . .
C19 C 0.7686(14) 0.5322(14) 0.4658(7) 0.110(7) Uani 1 1 d . . . . .
C20 C 0.7464(11) 0.4073(14) 0.3919(7) 0.103(7) Uani 1 1 d . . . . .
C21 C 0.7396(15) 0.3610(15) 0.3720(8) 0.129(10) Uani 1 1 d . . . . .
C23 C 0.7413(12) 0.3154(9) 0.3467(5) 0.156(12) Uani 1 1 d G . . . .
C24 C 0.7603(12) 0.2602(10) 0.3596(4) 0.139(10) Uani 1 1 d G . . . .
H24 H 0.768215 0.256453 0.382203 0.167 Uiso 1 1 calc R U . . .
C25 C 0.7675(11) 0.2107(8) 0.3387(5) 0.165(14) Uani 1 1 d G . . . .
H25 H 0.780169 0.173773 0.347344 0.198 Uiso 1 1 calc R U . . .
N26 N 0.7556(10) 0.2163(9) 0.3050(5) 0.133(8) Uani 1 1 d G . . . .
C27 C 0.7367(13) 0.2714(11) 0.2921(4) 0.178(16) Uani 1 1 d G . . . .
H27 H 0.728746 0.275181 0.269496 0.214 Uiso 1 1 calc R U . . .
C28 C 0.7295(13) 0.3210(8) 0.3130(6) 0.188(18) Uani 1 1 d G . . . .
H28 H 0.716791 0.357861 0.304354 0.225 Uiso 1 1 calc R U . . .
C29 C 0.7222(13) 0.5828(11) 0.5409(6) 0.091(5) Uani 1 1 d . . . . .
C30 C 0.6628(13) 0.5935(14) 0.5319(7) 0.112(8) Uani 1 1 d . . . . .
H30 H 0.653019 0.599445 0.509685 0.134 Uiso 1 1 calc R U . . .
C31 C 0.6235(13) 0.5950(13) 0.5528(6) 0.102(7) Uani 1 1 d . . . . .
H31 H 0.583299 0.599679 0.546396 0.122 Uiso 1 1 calc R U . . .
C32 C 0.6394(14) 0.5895(14) 0.5891(6) 0.106(7) Uani 1 1 d . . . . .
C33 C 0.6979(12) 0.5840(11) 0.5979(6) 0.090(6) Uani 1 1 d . . . . .
H33 H 0.708959 0.581641 0.620108 0.108 Uiso 1 1 calc R U . . .
C34 C 0.7403(13) 0.5818(13) 0.5736(6) 0.102(7) Uani 1 1 d . . . . .
C35 C 0.8069(13) 0.5748(13) 0.5736(6) 0.099(6) Uani 1 1 d . . . . .
C36 C 0.8261(13) 0.5748(12) 0.5397(6) 0.094(6) Uani 1 1 d . . . . .
C37 C 0.8821(13) 0.5734(12) 0.5314(6) 0.103(7) Uani 1 1 d . . . . .
H37 H 0.892058 0.575468 0.509035 0.123 Uiso 1 1 calc R U . . .
C38 C 0.9293(13) 0.5688(12) 0.5550(6) 0.102(7) Uani 1 1 d . . . . .
H38 H 0.969894 0.565866 0.549119 0.122 Uiso 1 1 calc R U . . .
C39 C 0.9093(13) 0.5690(14) 0.5887(6) 0.110(7) Uani 1 1 d . . . . .
C40 C 0.8529(13) 0.5753(12) 0.5976(6) 0.104(7) Uani 1 1 d . . . . .
H40 H 0.843110 0.580111 0.619864 0.124 Uiso 1 1 calc R U . . .
C41 C 0.9586(14) 0.5767(13) 0.6157(7) 0.109(7) Uani 1 1 d . . . . .
C42 C 0.9933(14) 0.5792(14) 0.6361(7) 0.118(8) Uani 1 1 d . . . . .
C48 C 0.5915(14) 0.5884(13) 0.6142(7) 0.106(7) Uani 1 1 d . . . . .
C49 C 0.5508(16) 0.5848(16) 0.6325(8) 0.133(11) Uani 1 1 d . . . . .
C50 C 0.5031(14) 0.5838(15) 0.6531(7) 0.119(9) Uani 1 1 d . . . . .
C51 C 0.5121(14) 0.5767(17) 0.6900(7) 0.134(11) Uani 1 1 d . . . . .
H51 H 0.549781 0.568220 0.699185 0.160 Uiso 1 1 calc R U . . .
C52 C 0.4597(14) 0.5837(17) 0.7099(7) 0.137(11) Uani 1 1 d . . . . .
H52 H 0.467074 0.587468 0.732581 0.164 Uiso 1 1 calc R U . . .
C53 C 0.4451(14) 0.5955(17) 0.6435(7) 0.132(10) Uani 1 1 d . . . . .
H53 H 0.435313 0.605695 0.621722 0.159 Uiso 1 1 calc R U . . .
C54 C 0.3988(15) 0.5908(18) 0.6700(7) 0.137(12) Uani 1 1 d . . . . .
H54 H 0.358995 0.591858 0.662505 0.165 Uiso 1 1 calc R U . . .
O1A O 0.718(2) 0.947(2) 0.4426(13) 0.150(12) Uani 0.5 1 d . . P . .
O2A O 0.732(2) 1.047(2) 0.4135(12) 0.147(13) Uani 0.5 1 d . . P . .
O3A O 0.783(3) 1.023(3) 0.5491(11) 0.199(17) Uani 0.5 1 d D U P . .
H3A H 0.794608 1.054028 0.558197 0.299 Uiso 0.5 1 calc R U P . .
C1A C 0.740(2) 0.986(2) 0.4654(15) 0.17(2) Uani 0.5 1 d G . P . .
C2A C 0.749(2) 1.040(3) 0.4484(9) 0.137(14) Uani 0.5 1 d G . P . .
C3A C 0.765(2) 1.092(2) 0.4656(13) 0.17(2) Uani 0.5 1 d G . P . .
H3AA H 0.770150 1.128440 0.454227 0.204 Uiso 0.5 1 calc R U P . .
C4A C 0.772(2) 1.090(2) 0.4999(13) 0.17(2) Uani 0.5 1 d G . P . .
H4A H 0.782885 1.125095 0.511387 0.199 Uiso 0.5 1 calc R U P . .
C5A C 0.764(2) 1.036(3) 0.5169(9) 0.19(3) Uani 0.5 1 d DG . P . .
C6A C 0.748(3) 0.984(2) 0.4996(15) 0.19(3) Uani 0.5 1 d G . P . .
H6A H 0.742332 0.947951 0.510987 0.229 Uiso 0.5 1 calc R U P . .
C7A C 0.703(4) 0.893(4) 0.455(2) 0.180(19) Uani 0.5 1 d . U P . .
H7AA H 0.687611 0.868015 0.437372 0.269 Uiso 0.5 1 calc R U P . .
H7AB H 0.737181 0.874466 0.464981 0.269 Uiso 0.5 1 calc R U P . .
H7AC H 0.671575 0.898720 0.471341 0.269 Uiso 0.5 1 calc R U P . .
C8A C 0.747(3) 1.104(3) 0.3966(18) 0.145(19) Uani 0.5 1 d . . P . .
H8AA H 0.721523 1.108805 0.377502 0.217 Uiso 0.5 1 calc R U P . .
H8AB H 0.788626 1.102730 0.389617 0.217 Uiso 0.5 1 calc R U P . .
H8AC H 0.741170 1.137127 0.411523 0.217 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.608(4) . ?
I1 Cu2 2.686(5) 5_554 ?
I1 Cu3 2.643(5) 5_454 ?
I2 Cu1 2.712(6) 5_445 ?
I2 Cu2 2.754(4) . ?
I2 Cu4 2.769(5) 5_455 ?
I3 Cu1 2.753(5) 5_545 ?
I3 Cu3 2.761(4) . ?
I3 Cu4 2.710(5) 5 ?
I4 Cu2 2.647(5) 5_544 ?
I4 Cu3 2.730(5) 5_444 ?
I4 Cu4 2.541(4) . ?
Cu1 Cu2 2.571(6) 5_554 ?
Cu1 Cu3 2.568(6) 5_454 ?
Cu1 Cu4 2.684(6) 1_565 ?
Cu1 N1 1.90(2) . ?
Cu2 Cu3 2.641(7) 1_455 ?
Cu2 Cu4 2.617(6) 5_455 ?
Cu2 N6 2.00(3) . ?
Cu3 Cu4 2.630(6) 5 ?
Cu3 N5 2.025(14) . ?
Cu4 N26 1.986(15) . ?
N1 C1 1.40(3) . ?
N1 C5 1.37(3) . ?
N2 N4 1.42(2) . ?
N2 C11 1.30(3) . ?
N2 C19 1.42(3) . ?
N4 C29 1.37(3) . ?
N4 C36 1.34(3) . ?
N5 C45 1.3900 . ?
N5 C46 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 C47 1.3900 . ?
C43 C42 1.46(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
N6 C52 1.26(3) . ?
N6 C54 1.30(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.37(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.47(4) . ?
C3 C4 1.41(4) . ?
C3 C6 1.49(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.50(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.15(3) . ?
C7 C8 1.39(4) . ?
C8 C9 1.36(4) . ?
C8 C13 1.37(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.43(3) . ?
C11 C12 1.46(3) . ?
C12 C13 1.38(3) . ?
C12 C14 1.49(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.33(3) . ?
C14 C19 1.39(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.42(4) . ?
C16 C17 1.28(4) . ?
C16 C20 1.34(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.48(4) . ?
C20 C21 1.31(4) . ?
C21 C23 1.43(3) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 N26 1.3900 . ?
N26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.38(4) . ?
C29 C34 1.38(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.21(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.51(3) . ?
C32 C33 1.35(4) . ?
C32 C48 1.47(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(3) . ?
C34 C35 1.48(4) . ?
C35 C36 1.43(3) . ?
C35 C40 1.40(4) . ?
C36 C37 1.28(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.42(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.43(3) . ?
C39 C40 1.30(4) . ?
C39 C41 1.55(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.13(4) . ?
C48 C49 1.17(4) . ?
C49 C50 1.34(4) . ?
C50 C51 1.51(4) . ?
C50 C53 1.36(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.42(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.48(4) . ?
C54 H54 0.9300 . ?
O1A C1A 1.35(6) . ?
O1A C7A 1.33(8) . ?
O2A C2A 1.46(6) . ?
O2A C8A 1.47(8) . ?
O3A H3A 0.8200 . ?
O3A C5A 1.397(13) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 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
Cu1 I1 Cu2 58.09(13) . 5_554 ?
Cu1 I1 Cu3 58.54(13) . 5_454 ?
Cu3 I1 Cu2 59.41(14) 5_454 5_554 ?
Cu1 I2 Cu2 56.10(13) 5_445 . ?
Cu1 I2 Cu4 58.64(14) 5_445 5_455 ?
Cu2 I2 Cu4 56.56(12) . 5_455 ?
Cu1 I3 Cu3 55.51(12) 5_545 . ?
Cu4 I3 Cu1 58.85(14) 5 5_545 ?
Cu4 I3 Cu3 57.46(13) 5 . ?
Cu2 I4 Cu3 58.80(15) 5_544 5_444 ?
Cu4 I4 Cu2 60.54(13) . 5_544 ?
Cu4 I4 Cu3 59.74(13) . 5_444 ?
I1 Cu1 I2 117.17(18) . 5_554 ?
I1 Cu1 I3 116.53(19) . 5_454 ?
I1 Cu1 Cu4 110.93(16) . 1_565 ?
I2 Cu1 I3 110.28(16) 5_554 5_454 ?
Cu2 Cu1 I1 62.47(13) 5_554 . ?
Cu2 Cu1 I2 62.77(15) 5_554 5_554 ?
Cu2 Cu1 I3 111.56(19) 5_554 5_454 ?
Cu2 Cu1 Cu4 59.68(17) 5_554 1_565 ?
Cu3 Cu1 I1 61.41(13) 5_454 . ?
Cu3 Cu1 I2 113.4(2) 5_454 5_554 ?
Cu3 Cu1 I3 62.40(15) 5_454 5_454 ?
Cu3 Cu1 Cu2 61.84(17) 5_454 5_554 ?
Cu3 Cu1 Cu4 60.06(16) 5_454 1_565 ?
Cu4 Cu1 I2 61.73(15) 1_565 5_554 ?
Cu4 Cu1 I3 59.78(14) 1_565 5_454 ?
N1 Cu1 I1 107.6(7) . . ?
N1 Cu1 I2 106.6(7) . 5_554 ?
N1 Cu1 I3 96.0(7) . 5_454 ?
N1 Cu1 Cu2 152.4(7) . 5_554 ?
N1 Cu1 Cu3 139.0(7) . 5_454 ?
N1 Cu1 Cu4 140.6(7) . 1_565 ?
I1 Cu2 I2 113.17(16) 5_445 . ?
I4 Cu2 I1 114.55(17) 5_455 5_445 ?
I4 Cu2 I2 112.16(16) 5_455 . ?
Cu1 Cu2 I1 59.44(15) 5_445 5_445 ?
Cu1 Cu2 I2 61.13(14) 5_445 . ?
Cu1 Cu2 I4 110.2(2) 5_445 5_455 ?
Cu1 Cu2 Cu3 59.02(18) 5_445 1_455 ?
Cu1 Cu2 Cu4 62.32(18) 5_445 5_455 ?
Cu3 Cu2 I1 59.50(15) 1_455 5_445 ?
Cu3 Cu2 I2 109.83(17) 1_455 . ?
Cu3 Cu2 I4 62.17(14) 1_455 5_455 ?
Cu4 Cu2 I1 110.6(2) 5_455 5_445 ?
Cu4 Cu2 I2 62.00(13) 5_455 . ?
Cu4 Cu2 I4 57.71(13) 5_455 5_455 ?
Cu4 Cu2 Cu3 60.04(17) 5_455 1_455 ?
N6 Cu2 I1 97.9(9) . 5_445 ?
N6 Cu2 I2 109.1(7) . . ?
N6 Cu2 I4 108.9(9) . 5_455 ?
N6 Cu2 Cu1 140.3(9) . 5_445 ?
N6 Cu2 Cu3 140.3(7) . 1_455 ?
N6 Cu2 Cu4 151.4(9) . 5_455 ?
I1 Cu3 I3 115.08(16) 5_545 . ?
I1 Cu3 I4 113.21(17) 5_545 5 ?
I4 Cu3 I3 110.07(16) 5 . ?
Cu1 Cu3 I1 60.05(14) 5_545 5_545 ?
Cu1 Cu3 I3 62.09(13) 5_545 . ?
Cu1 Cu3 I4 107.8(2) 5_545 5 ?
Cu1 Cu3 Cu2 59.14(18) 5_545 1_655 ?
Cu1 Cu3 Cu4 62.17(17) 5_545 5 ?
Cu2 Cu3 I1 61.10(15) 1_655 5_545 ?
Cu2 Cu3 I3 109.20(16) 1_655 . ?
Cu2 Cu3 I4 59.03(14) 1_655 5 ?
Cu4 Cu3 I1 111.54(19) 5 5_545 ?
Cu4 Cu3 I3 60.30(13) 5 . ?
Cu4 Cu3 I4 56.54(13) 5 5 ?
Cu4 Cu3 Cu2 59.53(17) 5 1_655 ?
N5 Cu3 I1 108.2(6) . 5_545 ?
N5 Cu3 I3 108.8(6) . . ?
N5 Cu3 I4 100.4(6) . 5 ?
N5 Cu3 Cu1 151.8(6) . 5_545 ?
N5 Cu3 Cu2 141.3(6) . 1_655 ?
N5 Cu3 Cu4 139.5(6) . 5 ?
I3 Cu4 I2 109.88(16) 5_444 5_544 ?
I4 Cu4 I2 115.12(17) . 5_544 ?
I4 Cu4 I3 117.94(17) . 5_444 ?
I4 Cu4 Cu1 110.00(16) . 1_545 ?
I4 Cu4 Cu2 61.75(13) . 5_544 ?
I4 Cu4 Cu3 63.71(13) . 5_444 ?
Cu1 Cu4 I2 59.63(15) 1_545 5_544 ?
Cu1 Cu4 I3 61.37(15) 1_545 5_444 ?
Cu2 Cu4 I2 61.44(14) 5_544 5_544 ?
Cu2 Cu4 I3 111.5(2) 5_544 5_444 ?
Cu2 Cu4 Cu1 58.01(17) 5_544 1_545 ?
Cu2 Cu4 Cu3 60.43(17) 5_544 5_444 ?
Cu3 Cu4 I2 109.69(19) 5_444 5_544 ?
Cu3 Cu4 I3 62.24(14) 5_444 5_444 ?
Cu3 Cu4 Cu1 57.77(17) 5_444 1_545 ?
N26 Cu4 I2 100.1(7) . 5_544 ?
N26 Cu4 I3 100.9(7) . 5_444 ?
N26 Cu4 I4 110.5(7) . . ?
N26 Cu4 Cu1 139.5(7) . 1_545 ?
N26 Cu4 Cu2 146.5(7) . 5_544 ?
N26 Cu4 Cu3 149.3(7) . 5_444 ?
C1 N1 Cu1 124.4(19) . . ?
C5 N1 Cu1 119(2) . . ?
C5 N1 C1 117(2) . . ?
C11 N2 N4 127(2) . . ?
C11 N2 C19 105(2) . . ?
C19 N2 N4 127(2) . . ?
C29 N4 N2 125(2) . . ?
C36 N4 N2 119(2) . . ?
C36 N4 C29 117(2) . . ?
C45 N5 Cu3 118.3(10) . . ?
C45 N5 C46 120.0 . . ?
C46 N5 Cu3 121.3(11) . . ?
N5 C45 H45 120.0 . . ?
C44 C45 N5 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 C42 129.0(18) . . ?
C47 C43 C44 120.0 . . ?
C47 C43 C42 111.0(18) . . ?
C43 C47 H47 120.0 . . ?
C46 C47 C43 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 C46 H46 120.0 . . ?
C47 C46 N5 120.0 . . ?
C47 C46 H46 120.0 . . ?
C52 N6 Cu2 127(2) . . ?
C52 N6 C54 111(3) . . ?
C54 N6 Cu2 122(2) . . ?
N1 C1 H1 113.4 . . ?
C2 C1 N1 133(3) . . ?
C2 C1 H1 113.4 . . ?
C1 C2 H2 125.4 . . ?
C1 C2 C3 109(3) . . ?
C3 C2 H2 125.4 . . ?
C2 C3 C6 125(3) . . ?
C4 C3 C2 119(3) . . ?
C4 C3 C6 115(3) . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 124(3) . . ?
C5 C4 H4 118.1 . . ?
N1 C5 C4 115(3) . . ?
N1 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C7 C6 C3 173(3) . . ?
C6 C7 C8 174(4) . . ?
C9 C8 C7 118(3) . . ?
C9 C8 C13 117(3) . . ?
C13 C8 C7 125(3) . . ?
C8 C9 H9 116.6 . . ?
C8 C9 C10 127(3) . . ?
C10 C9 H9 116.6 . . ?
C9 C10 H10 121.7 . . ?
C9 C10 C11 117(2) . . ?
C11 C10 H10 121.7 . . ?
N2 C11 C10 127(2) . . ?
N2 C11 C12 116(2) . . ?
C10 C11 C12 117(2) . . ?
C11 C12 C14 101(2) . . ?
C13 C12 C11 120(2) . . ?
C13 C12 C14 139(2) . . ?
C8 C13 C12 122(3) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C12 134(2) . . ?
C15 C14 C19 119(3) . . ?
C19 C14 C12 107(2) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122(3) . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119(3) . . ?
C17 C16 C20 122(3) . . ?
C20 C16 C15 119(3) . . ?
C16 C17 H17 117.5 . . ?
C16 C17 C18 125(3) . . ?
C18 C17 H17 117.5 . . ?
C17 C18 H18 122.7 . . ?
C17 C18 C19 115(3) . . ?
C19 C18 H18 122.7 . . ?
N2 C19 C18 128(2) . . ?
C14 C19 N2 111(2) . . ?
C14 C19 C18 120(3) . . ?
C21 C20 C16 168(3) . . ?
C20 C21 C23 169(4) . . ?
C24 C23 C21 111(2) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 C21 129(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
N26 C25 C24 120.0 . . ?
N26 C25 H25 120.0 . . ?
C25 N26 Cu4 120.8(13) . . ?
C25 N26 C27 120.0 . . ?
C27 N26 Cu4 119.2(13) . . ?
N26 C27 H27 120.0 . . ?
C28 C27 N26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
N4 C29 C30 132(2) . . ?
N4 C29 C34 105(2) . . ?
C34 C29 C30 122(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120(3) . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119(2) . . ?
C33 C32 C48 121(2) . . ?
C48 C32 C31 120(3) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 119(2) . . ?
C34 C33 H33 120.7 . . ?
C29 C34 C35 107(2) . . ?
C33 C34 C29 119(3) . . ?
C33 C34 C35 134(2) . . ?
C36 C35 C34 107(2) . . ?
C40 C35 C34 136(2) . . ?
C40 C35 C36 116(3) . . ?
N4 C36 C35 104(2) . . ?
C37 C36 N4 134(2) . . ?
C37 C36 C35 122(3) . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 123(3) . . ?
C38 C37 H37 118.7 . . ?
C37 C38 H38 123.0 . . ?
C37 C38 C39 114(3) . . ?
C39 C38 H38 123.0 . . ?
C38 C39 C41 117(2) . . ?
C40 C39 C38 124(3) . . ?
C40 C39 C41 118(2) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120(2) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C39 176(3) . . ?
C41 C42 C43 163(4) . . ?
C49 C48 C32 175(3) . . ?
C48 C49 C50 177(4) . . ?
C49 C50 C51 120(3) . . ?
C49 C50 C53 124(3) . . ?
C53 C50 C51 115(3) . . ?
C50 C51 H51 122.0 . . ?
C52 C51 C50 116(3) . . ?
C52 C51 H51 122.0 . . ?
N6 C52 C51 130(3) . . ?
N6 C52 H52 114.8 . . ?
C51 C52 H52 114.8 . . ?
C50 C53 H53 122.2 . . ?
C50 C53 C54 116(3) . . ?
C54 C53 H53 122.2 . . ?
N6 C54 C53 131(3) . . ?
N6 C54 H54 114.7 . . ?
C53 C54 H54 114.7 . . ?
C7A O1A C1A 114(6) . . ?
C2A O2A C8A 118(5) . . ?
C5A O3A H3A 109.5 . . ?
O1A C1A C2A 106(5) . . ?
O1A C1A C6A 134(5) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A O2A 122(5) . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A O2A 117(5) . . ?
C2A C3A H3AA 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A O3A 127(5) . . ?
C6A C5A O3A 112(5) . . ?
C6A C5A C4A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O2A C8A H8AA 109.5 . . ?
O2A C8A H8AB 109.5 . . ?
O2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 N1 C1 C2 -168(3) . . . . ?
Cu1 N1 C5 C4 176(2) . . . . ?
Cu2 N6 C52 C51 175(3) . . . . ?
Cu2 N6 C54 C53 174(3) . . . . ?
Cu3 N5 C45 C44 -173.2(14) . . . . ?
Cu3 N5 C46 C47 173.0(14) . . . . ?
Cu4 N26 C27 C28 178.9(16) . . . . ?
N1 C1 C2 C3 -21(6) . . . . ?
N2 N4 C29 C30 -10(5) . . . . ?
N2 N4 C29 C34 -180(2) . . . . ?
N2 N4 C36 C35 -179(2) . . . . ?
N2 N4 C36 C37 7(5) . . . . ?
N2 C11 C12 C13 -177(2) . . . . ?
N2 C11 C12 C14 3(3) . . . . ?
N4 N2 C11 C10 9(4) . . . . ?
N4 N2 C11 C12 -170(2) . . . . ?
N4 N2 C19 C14 167(2) . . . . ?
N4 N2 C19 C18 -7(5) . . . . ?
N4 C29 C30 C31 -177(3) . . . . ?
N4 C29 C34 C33 179(2) . . . . ?
N4 C29 C34 C35 -4(3) . . . . ?
N4 C36 C37 C38 177(3) . . . . ?
N5 C45 C44 C43 0.0 . . . . ?
C45 N5 C46 C47 0.0 . . . . ?
C45 C44 C43 C47 0.0 . . . . ?
C45 C44 C43 C42 179(3) . . . . ?
C44 C43 C47 C46 0.0 . . . . ?
C44 C43 C42 C41 23(13) . . . . ?
C43 C47 C46 N5 0.0 . . . . ?
C47 C43 C42 C41 -158(11) . . . . ?
C46 N5 C45 C44 0.0 . . . . ?
C1 N1 C5 C4 -10(4) . . . . ?
C1 C2 C3 C4 17(5) . . . . ?
C1 C2 C3 C6 -171(3) . . . . ?
C2 C3 C4 C5 -15(5) . . . . ?
C3 C4 C5 N1 11(5) . . . . ?
C5 N1 C1 C2 18(5) . . . . ?
C6 C3 C4 C5 172(3) . . . . ?
C7 C8 C9 C10 -177(3) . . . . ?
C7 C8 C13 C12 179(3) . . . . ?
C8 C9 C10 C11 -1(5) . . . . ?
C9 C8 C13 C12 -1(4) . . . . ?
C9 C10 C11 N2 178(2) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
C10 C11 C12 C13 4(4) . . . . ?
C10 C11 C12 C14 -176(2) . . . . ?
C11 N2 N4 C29 86(3) . . . . ?
C11 N2 N4 C36 -99(3) . . . . ?
C11 N2 C19 C14 -2(3) . . . . ?
C11 N2 C19 C18 -177(3) . . . . ?
C11 C12 C13 C8 -2(4) . . . . ?
C11 C12 C14 C15 -176(3) . . . . ?
C11 C12 C14 C19 -4(3) . . . . ?
C12 C14 C15 C16 177(3) . . . . ?
C12 C14 C19 N2 4(3) . . . . ?
C12 C14 C19 C18 179(2) . . . . ?
C13 C8 C9 C10 3(5) . . . . ?
C13 C12 C14 C15 4(6) . . . . ?
C13 C12 C14 C19 176(3) . . . . ?
C14 C12 C13 C8 178(3) . . . . ?
C14 C15 C16 C17 2(4) . . . . ?
C14 C15 C16 C20 -178(2) . . . . ?
C15 C14 C19 N2 178(2) . . . . ?
C15 C14 C19 C18 -7(4) . . . . ?
C15 C16 C17 C18 -8(5) . . . . ?
C15 C16 C20 C21 -168(13) . . . . ?
C16 C17 C18 C19 6(5) . . . . ?
C16 C20 C21 C23 -145(14) . . . . ?
C17 C16 C20 C21 13(16) . . . . ?
C17 C18 C19 N2 176(3) . . . . ?
C17 C18 C19 C14 2(4) . . . . ?
C19 N2 N4 C29 -81(4) . . . . ?
C19 N2 N4 C36 94(3) . . . . ?
C19 N2 C11 C10 179(3) . . . . ?
C19 N2 C11 C12 -1(3) . . . . ?
C19 C14 C15 C16 6(4) . . . . ?
C20 C16 C17 C18 172(3) . . . . ?
C20 C21 C23 C24 113(17) . . . . ?
C20 C21 C23 C28 -64(18) . . . . ?
C21 C23 C24 C25 -177(3) . . . . ?
C21 C23 C28 C27 177(3) . . . . ?
C23 C24 C25 N26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 N26 Cu4 -178.9(16) . . . . ?
C24 C25 N26 C27 0.0 . . . . ?
C25 N26 C27 C28 0.0 . . . . ?
N26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C29 N4 C36 C35 -3(3) . . . . ?
C29 N4 C36 C37 -178(3) . . . . ?
C29 C30 C31 C32 4(5) . . . . ?
C29 C34 C35 C36 3(3) . . . . ?
C29 C34 C35 C40 174(3) . . . . ?
C30 C29 C34 C33 8(4) . . . . ?
C30 C29 C34 C35 -175(3) . . . . ?
C30 C31 C32 C33 1(5) . . . . ?
C30 C31 C32 C48 -177(3) . . . . ?
C31 C32 C33 C34 -2(4) . . . . ?
C32 C33 C34 C29 -3(4) . . . . ?
C32 C33 C34 C35 -178(3) . . . . ?
C33 C34 C35 C36 179(3) . . . . ?
C33 C34 C35 C40 -10(6) . . . . ?
C34 C29 C30 C31 -9(5) . . . . ?
C34 C35 C36 N4 0(3) . . . . ?
C34 C35 C36 C37 175(3) . . . . ?
C34 C35 C40 C39 -178(3) . . . . ?
C35 C36 C37 C38 3(5) . . . . ?
C36 N4 C29 C30 174(3) . . . . ?
C36 N4 C29 C34 5(3) . . . . ?
C36 C35 C40 C39 -8(4) . . . . ?
C36 C37 C38 C39 -3(4) . . . . ?
C37 C38 C39 C40 -3(4) . . . . ?
C37 C38 C39 C41 -168(3) . . . . ?
C38 C39 C40 C35 8(5) . . . . ?
C40 C35 C36 N4 -173(2) . . . . ?
C40 C35 C36 C37 2(4) . . . . ?
C41 C39 C40 C35 174(3) . . . . ?
C42 C43 C47 C46 -179(2) . . . . ?
C48 C32 C33 C34 176(3) . . . . ?
C49 C50 C51 C52 173(3) . . . . ?
C49 C50 C53 C54 179(4) . . . . ?
C50 C51 C52 N6 13(6) . . . . ?
C50 C53 C54 N6 11(6) . . . . ?
C51 C50 C53 C54 -8(5) . . . . ?
C52 N6 C54 C53 -1(6) . . . . ?
C53 C50 C51 C52 -1(5) . . . . ?
C54 N6 C52 C51 -11(6) . . . . ?
O1A C1A C2A O2A 3(5) . . . . ?
O1A C1A C2A C3A 173(4) . . . . ?
O1A C1A C6A C5A -171(6) . . . . ?
O2A C2A C3A C4A 170(4) . . . . ?
O3A C5A C6A C1A -166(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A O3A 164(6) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A O2A -170(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A O1A C1A C2A -175(5) . . . . ?
C7A O1A C1A C6A -3(8) . . . . ?
C8A O2A C2A C1A -175(4) . . . . ?
C8A O2A C2A C3A 15(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2170 electrons were 
found in a volume of 9933Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[C4H8O] per formula unit 
which account for 2240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.741 -0.831 0.674 9932.9 2170.5 '56 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_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 1.815
_oxdiff_exptl_absorpt_empirical_full_min 0.403
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.497(11)
2 0.503(11)

# start Validation Reply Form
_vrf_PLAT342_34jyjbf-collect     
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
_vrf_PLAT420_34jyjbf-collect     
;
PROBLEM:  D-H Bond Without Acceptor O3A --H3A
RESPONSE: The solvent molecules were removed by solvent 
mask. And the solvent molecules can be acted as acceptors.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rgq_collect
_database_code_depnum_ccdc_archive 'CCDC 2309580'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, C9 H8 O, 0.45[C4H8O]'
_chemical_formula_sum            'C62.80 H39.60 Cu4 I4 N6 O1.45'
_chemical_formula_weight         1663.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C368 H320 Cu32 I32 N152 O16 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.9255(4)
_cell_length_b                   21.9255(4)
_cell_length_c                   40.8385(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19632.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13462
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4900
_cell_measurement_theta_min      3.8430
_shelx_estimated_absorpt_T_max   0.436
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    11.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            27890
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.362
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   0.50    1.00    --    0.00 -82.00-180.00   52
  2  ω    -16.00  22.00   0.50    1.00    --    0.00  38.00 -60.00   76
  3  ω     44.00  78.00   0.50    1.00    --    0.00  38.00 -60.00   68
  4  ω    155.00 181.00   0.50    3.50    --   95.80  30.00 120.00   52
  5  ω     80.00 140.00   0.50    3.50    --   95.80  30.00 120.00  120
  6  ω     89.00 180.00   0.50    3.50    --   95.80  82.00 -30.00  182
  7  ω    104.00 130.00   0.50    3.50    --   95.80  82.00 -90.00   52
  8  ω     88.00 169.00   0.50    3.50    --   95.80  61.00  30.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002497000
_diffrn_orient_matrix_UB_12      -0.0688436000
_diffrn_orient_matrix_UB_13      0.0074924000
_diffrn_orient_matrix_UB_21      -0.0404519000
_diffrn_orient_matrix_UB_22      -0.0116305000
_diffrn_orient_matrix_UB_23      -0.0302067000
_diffrn_orient_matrix_UB_31      0.0574038000
_diffrn_orient_matrix_UB_32      -0.0079675000
_diffrn_orient_matrix_UB_33      -0.0213608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.721
_reflns_Friedel_fraction_max     0.663
_reflns_number_gt                11072
_reflns_number_total             16396
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.077(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         16396
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          
;
A solvent mask was calculated and 145 electrons were 
found in a volume of 8434Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.45[C4H8O] per formula unit 
which account for 144 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.923(10)
 0.077(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C3B-C4B = C3B-C2B = C2B-C1B
 1.41 with sigma of 0.01
 C3A-C4A = C2A-C3A = C1A-C2A
 1.41 with sigma of 0.01
 O1A-C1A
 1.1 with sigma of 0.01
 C3A-C2A
 1.38 with sigma of 0.01
 C30-C29
 1.38 with sigma of 0.01
 O1B-C1B = O1A-C1A
 1.19 with sigma of 0.02
 C2A-O1A = C2B-O1B
 2.4 with sigma of 0.02
 C3B-C1B
 2.5 with sigma of 0.02
 O1A-C2A
 2.54 with sigma of 0.01
 C4A-C2A
 2.54 with sigma of 0.01
4. Restrained planarity
 C3B, C4B, C5B, C6B, C7B, C8B, C9B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C8B \\sim C9B \\sim C4B \\sim C5B \\sim C6B \\sim C7B: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(C3A) = Uanis(C2A) = Uanis(C1A) = Uanis(O1A) = Uanis(C4A)
6. Rigid body (RIGU) restrains
 C1B, C8B, C9B, C7B, C4B, C6B, C5B, C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, C4A, C5A, C9A, C3A, C2A, C6A, C8A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1B, C8B, C9B, C7B, C4B, C6B, C5B, C3B, C2B, O1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, C4A, C5A, C9A, C3A, C6A, C8A, C2A, C7A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1B, C9B, H9B, C4B, C8B, C5B, C3B, C7B, C6B, C2B, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 O1A, C5A, H5A, C6A, C4A, C7A, C9A, C3A, C8A, C2A, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
7. Others
 Fixed Sof: C9B(0.5) H9B(0.5) C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5)
 C7B(0.5) H7B(0.5) C8B(0.5) H8B(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5)
 C7A(0.5) H7A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5) C4A(0.5) C3A(0.5)
 H3A(0.5) C2A(0.5) H2A(0.5) C3B(0.5) H3B(0.5) C1B(0.5) H1B(0.5) C1A(0.5)
 H1A(0.5) C2B(0.5) H2B(0.5) O1A(0.5) O1B(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C9(H9), C10(H10), C26(H26), C49(H49), C17(H17), C23(H23), C45(H45),
 C13(H13), C42(H42), C25(H25), C4(H4), C24(H24), C19(H19), C16(H16), C1(H1),
 C2(H2), C39(H39), C51(H51), C36(H36), C35(H35), C43(H43), C52(H52), C5(H5),
 C30(H30), C31(H31), C27(H27), C28(H28), C9B(H9B), C5B(H5B), C6B(H6B), C7B(H7B),
  C8B(H8B), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C3A(H3A),
 C2A(H2A), C3B(H3B), C1B(H1B), C1A(H1A), C2B(H2B)
8.b Fitted hexagon refined as free rotating group:
 C29(C30,C31,N4,C27,C28), C9B(C4B,C5B,C6B,C7B,C8B), C5A(C6A,C7A,C8A,C9A,C4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I2 I 0.60115(5) -0.12658(5) 0.79203(3) 0.0664(3) Uani 1 1 d . . . . .
I4 I 0.18661(5) 0.26369(5) 0.21198(3) 0.0673(3) Uani 1 1 d . . . . .
I3 I 0.98079(5) 0.28655(5) 0.21467(3) 0.0672(3) Uani 1 1 d . . . . .
I1 I 0.07955(6) 0.16908(5) 0.29043(3) 0.0741(3) Uani 1 1 d . . . . .
Cu2 Cu 0.59179(12) -0.16618(11) 0.73057(6) 0.0663(6) Uani 1 1 d . . . . .
Cu1 Cu 0.57586(12) 0.71393(10) 0.72950(6) 0.0655(6) Uani 1 1 d . . . . .
Cu3 Cu 1.02764(11) 0.27982(12) 0.27446(6) 0.0688(6) Uani 1 1 d . . . . .
Cu4 Cu 0.14890(11) 0.26480(12) 0.27333(6) 0.0682(6) Uani 1 1 d . . . . .
C22 C 0.5840(7) 0.0026(9) 0.6547(4) 0.066(4) Uani 1 1 d . . . . .
C15 C 0.5870(6) 0.2197(7) 0.5387(3) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.5848(6) 0.2732(5) 0.5186(3) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.9573(7) 0.2754(7) 0.3063(4) 0.074(4) Uani 1 1 d . . . . .
N2 N 0.5885(6) -0.0936(6) 0.6988(4) 0.065(3) Uani 1 1 d . . . . .
N6 N 0.5867(6) 0.2727(6) 0.4848(3) 0.069(4) Uani 1 1 d . . . . .
N1 N 0.5729(7) 0.6434(6) 0.6985(4) 0.072(4) Uani 1 1 d . . . . .
C11 C 0.5789(6) 0.3262(7) 0.5384(3) 0.052(3) Uani 1 1 d . . . . .
C50 C 0.8997(7) 0.2745(8) 0.2969(4) 0.063(4) Uani 1 1 d . . . . .
H50 H 0.890778 0.276423 0.274690 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5816(7) 0.2404(7) 0.5715(3) 0.052(3) Uani 1 1 d . . . . .
C9 C 0.5712(7) 0.4276(7) 0.5539(4) 0.064(4) Uani 1 1 d . . . . .
H9 H 0.570056 0.468858 0.548699 0.076 Uiso 1 1 calc R U . . .
C21 C 0.5845(8) 0.0500(8) 0.6331(5) 0.071(4) Uani 1 1 d . . . . .
C10 C 0.5744(7) 0.3870(7) 0.5296(5) 0.068(4) Uani 1 1 d . . . . .
H10 H 0.573612 0.399027 0.507790 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5573(7) 0.2643(7) 0.4339(4) 0.057(4) Uani 1 1 d . . . . .
C40 C 0.6219(8) 0.2723(7) 0.4334(4) 0.062(4) Uani 1 1 d . . . . .
C26 C 0.5801(9) 0.0123(9) 0.6875(4) 0.075(5) Uani 1 1 d . . . . .
H26 H 0.575722 0.051852 0.695381 0.090 Uiso 1 1 calc R U . . .
C49 C 0.8530(7) 0.2707(7) 0.3188(4) 0.058(4) Uani 1 1 d . . . . .
H49 H 0.813178 0.266177 0.311398 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5943(8) 0.1212(9) 0.5529(5) 0.077(5) Uani 1 1 d . . . . .
H17 H 0.598135 0.080205 0.547509 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5864(11) -0.0584(9) 0.6444(5) 0.091(6) Uani 1 1 d . . . . .
H23 H 0.588078 -0.068420 0.622326 0.109 Uiso 1 1 calc R U . . .
C45 C 0.6651(8) 0.2742(9) 0.4099(4) 0.073(5) Uani 1 1 d . . . . .
H45 H 0.654318 0.272733 0.387878 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5873(9) 0.1389(8) 0.5880(5) 0.075(5) Uani 1 1 d . . . . .
C13 C 0.5745(6) 0.3532(7) 0.5940(3) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.576044 0.342545 0.616033 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6970(7) 0.2792(7) 0.4755(4) 0.060(4) Uani 1 1 d . . . . .
H42 H 0.707149 0.276722 0.497590 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5828(8) -0.0367(7) 0.7098(4) 0.064(4) Uani 1 1 d . . . . .
H25 H 0.580536 -0.029320 0.732210 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5699(8) 0.5388(8) 0.6861(5) 0.071(5) Uani 1 1 d . . . . .
H4 H 0.568445 0.499026 0.693939 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5715(8) 0.5457(8) 0.6529(4) 0.066(4) Uani 1 1 d . . . . .
C24 C 0.5863(10) -0.1032(9) 0.6684(5) 0.081(5) Uani 1 1 d . . . . .
H24 H 0.584435 -0.143526 0.661418 0.097 Uiso 1 1 calc R U . . .
C19 C 0.5825(7) 0.1953(8) 0.5962(4) 0.063(4) Uani 1 1 d . . . . .
H19 H 0.579742 0.206298 0.618116 0.075 Uiso 1 1 calc R U . . .
C47 C 0.8155(9) 0.2777(8) 0.3750(5) 0.079(5) Uani 1 1 d . . . . .
C44 C 0.7275(8) 0.2786(9) 0.4194(4) 0.070(4) Uani 1 1 d . . . . .
C12 C 0.5775(7) 0.3076(7) 0.5708(4) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.5697(7) 0.4106(7) 0.5863(4) 0.058(4) Uani 1 1 d . . . . .
C16 C 0.5951(9) 0.1616(8) 0.5299(5) 0.076(5) Uani 1 1 d . . . . .
H16 H 0.600971 0.150677 0.508165 0.091 Uiso 1 1 calc R U . . .
C20 C 0.5884(8) 0.0904(9) 0.6130(5) 0.076(5) Uani 1 1 d . . . . .
C1 C 0.5729(9) 0.6518(8) 0.6674(5) 0.073(5) Uani 1 1 d . . . . .
H1 H 0.571960 0.692169 0.660422 0.088 Uiso 1 1 calc R U . . .
C46 C 0.7776(8) 0.2787(9) 0.3961(4) 0.074(5) Uani 1 1 d . . . . .
C6 C 0.5734(8) 0.4982(8) 0.6300(5) 0.074(5) Uani 1 1 d . . . . .
C2 C 0.5740(9) 0.6079(9) 0.6428(5) 0.079(5) Uani 1 1 d . . . . .
H2 H 0.576264 0.618648 0.620839 0.095 Uiso 1 1 calc R U . . .
C48 C 0.8647(7) 0.2736(8) 0.3515(5) 0.069(5) Uani 1 1 d . . . . .
C39 C 0.5167(8) 0.2609(8) 0.4069(5) 0.073(5) Uani 1 1 d . . . . .
H39 H 0.529793 0.262124 0.385216 0.088 Uiso 1 1 calc R U . . .
C51 C 0.9701(8) 0.2761(10) 0.3386(4) 0.082(6) Uani 1 1 d . . . . .
H51 H 1.010400 0.276912 0.345724 0.099 Uiso 1 1 calc R U . . .
C37 C 0.5371(8) 0.2654(8) 0.4653(4) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.4752(8) 0.2615(9) 0.4738(4) 0.069(4) Uani 1 1 d . . . . .
H36 H 0.462495 0.264311 0.495470 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4334(8) 0.2533(9) 0.4483(5) 0.073(5) Uani 1 1 d . . . . .
H35 H 0.392533 0.246415 0.453089 0.088 Uiso 1 1 calc R U . . .
C7 C 0.5738(10) 0.4553(9) 0.6095(5) 0.085(6) Uani 1 1 d . . . . .
C34 C 0.4528(8) 0.2554(8) 0.4161(5) 0.076(5) Uani 1 1 d . . . . .
C41 C 0.6369(7) 0.2770(8) 0.4663(4) 0.065(4) Uani 1 1 d . . . . .
C43 C 0.7418(9) 0.2849(9) 0.4529(4) 0.079(5) Uani 1 1 d . . . . .
H43 H 0.781641 0.292911 0.459420 0.095 Uiso 1 1 calc R U . . .
C33 C 0.4066(9) 0.2503(8) 0.3906(5) 0.076(5) Uani 1 1 d . . . . .
C52 C 0.9228(10) 0.2756(11) 0.3613(5) 0.091(6) Uani 1 1 d . . . . .
H52 H 0.931728 0.276649 0.383592 0.109 Uiso 1 1 calc R U . . .
C5 C 0.5701(8) 0.5830(7) 0.7083(4) 0.071(5) Uani 1 1 d . . . . .
H5 H 0.568250 0.573437 0.730426 0.085 Uiso 1 1 calc R U . . .
C29 C 0.3179(5) 0.2509(7) 0.3471(3) 0.094(6) Uani 1 1 d DG . . . .
C30 C 0.3268(4) 0.2379(8) 0.3141(3) 0.117(9) Uani 1 1 d DG . . . .
H30 H 0.365520 0.227795 0.306542 0.140 Uiso 1 1 calc R U . . .
C31 C 0.2779(6) 0.2401(7) 0.2925(2) 0.097(6) Uani 1 1 d G . . . .
H31 H 0.283935 0.231494 0.270421 0.116 Uiso 1 1 calc R U . . .
N4 N 0.2201(5) 0.2553(6) 0.3038(3) 0.082(4) Uani 1 1 d G . . . .
C27 C 0.2112(5) 0.2682(7) 0.3368(3) 0.093(6) Uani 1 1 d G . . . .
H27 H 0.172479 0.278366 0.344366 0.112 Uiso 1 1 calc R U . . .
C28 C 0.2601(6) 0.2660(8) 0.3584(2) 0.097(7) Uani 1 1 d G . . . .
H28 H 0.254064 0.274667 0.380487 0.116 Uiso 1 1 calc R U . . .
C32 C 0.3665(8) 0.2490(10) 0.3712(5) 0.084(6) Uani 1 1 d . . . . .
C9B C 0.8756(10) 0.4066(10) 0.4910(7) 0.100(5) Uani 0.5 1 d G U P . .
H9B H 0.860394 0.440206 0.502192 0.120 Uiso 0.5 1 calc R U P . .
C4B C 0.9000(10) 0.3577(12) 0.5082(6) 0.100(5) Uani 0.5 1 d DG U P . .
C5B C 0.9227(10) 0.3074(10) 0.4914(7) 0.100(5) Uani 0.5 1 d G U P . .
H5B H 0.939046 0.274673 0.502913 0.120 Uiso 0.5 1 calc R U P . .
C6B C 0.9211(10) 0.3061(10) 0.4574(7) 0.100(5) Uani 0.5 1 d G U P . .
H6B H 0.936370 0.272543 0.446133 0.120 Uiso 0.5 1 calc R U P . .
C7B C 0.8968(11) 0.3551(13) 0.4401(6) 0.100(5) Uani 0.5 1 d G U P . .
H7B H 0.895706 0.354245 0.417383 0.120 Uiso 0.5 1 calc R U P . .
C8B C 0.8740(11) 0.4053(10) 0.4569(7) 0.100(5) Uani 0.5 1 d G U P . .
H8B H 0.857719 0.438076 0.445412 0.120 Uiso 0.5 1 calc R U P . .
C5A C 0.0441(14) 0.1821(15) 0.4556(7) 0.106(9) Uani 0.5 1 d G . P . .
H5A H 0.029852 0.160140 0.473479 0.127 Uiso 0.5 1 calc R U P . .
C6A C 0.0349(14) 0.1601(11) 0.4240(9) 0.128(15) Uani 0.5 1 d G . P . .
H6A H 0.014470 0.123343 0.420860 0.154 Uiso 0.5 1 calc R U P . .
C7A C 0.0561(16) 0.1929(14) 0.3972(7) 0.117(14) Uani 0.5 1 d G . P . .
H7A H 0.049954 0.178152 0.376156 0.140 Uiso 0.5 1 calc R U P . .
C8A C 0.0866(13) 0.2478(12) 0.4020(7) 0.103(10) Uani 0.5 1 d G . P . .
H8A H 0.100821 0.269757 0.384071 0.124 Uiso 0.5 1 calc R U P . .
C9A C 0.0958(11) 0.2698(11) 0.4335(8) 0.091(8) Uani 0.5 1 d G . P . .
H9A H 0.116203 0.306555 0.436690 0.109 Uiso 0.5 1 calc R U P . .
C4A C 0.0746(15) 0.2370(16) 0.4603(6) 0.189(13) Uani 0.5 1 d DG . P . .
C3A C 0.083(4) 0.2538(19) 0.4933(8) 0.189(13) Uani 0.5 1 d D . P . .
H3A H 0.080255 0.295380 0.497639 0.227 Uiso 0.5 1 calc R U P . .
C2A C 0.094(3) 0.217(3) 0.5205(7) 0.189(13) Uani 0.5 1 d D . P . .
H2A H 0.112018 0.178608 0.518842 0.227 Uiso 0.5 1 calc R U P . .
C3B C 0.8970(17) 0.365(3) 0.5423(7) 0.143(17) Uani 0.5 1 d D . P . .
H3B H 0.892151 0.407562 0.543093 0.172 Uiso 0.5 1 calc R U P . .
C1B C 0.870(3) 0.389(3) 0.6007(9) 0.17(2) Uani 0.5 1 d D . P . .
H1B H 0.830773 0.399497 0.594849 0.203 Uiso 0.5 1 calc R U P . .
C1A C 0.076(4) 0.243(2) 0.5508(12) 0.189(13) Uani 0.5 1 d D . P . .
H1A H 0.077510 0.283956 0.545624 0.227 Uiso 0.5 1 calc R U P . .
C2B C 0.896(4) 0.353(3) 0.5760(8) 0.21(3) Uani 0.5 1 d D . P . .
H2B H 0.915370 0.316911 0.582694 0.249 Uiso 0.5 1 calc R U P . .
O1A O 0.061(3) 0.245(2) 0.5772(11) 0.189(13) Uani 0.5 1 d D . P . .
O1B O 0.882(2) 0.410(4) 0.6260(14) 0.28(4) Uani 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu2 2.664(3) . ?
I2 Cu3 2.706(3) 5_445 ?
I2 Cu4 2.711(3) 5_545 ?
I4 Cu2 2.695(3) 5_454 ?
I4 Cu1 2.757(3) 5_444 ?
I4 Cu4 2.639(3) . ?
I3 Cu2 2.724(3) 5_554 ?
I3 Cu1 2.692(3) 5_544 ?
I3 Cu3 2.653(3) . ?
I1 Cu1 2.677(3) 5_444 ?
I1 Cu3 2.760(3) 1_455 ?
I1 Cu4 2.684(3) . ?
Cu2 Cu1 2.652(3) 1_545 ?
Cu2 Cu3 2.568(3) 5_445 ?
Cu2 Cu4 2.628(3) 5_545 ?
Cu2 N2 2.053(13) . ?
Cu1 Cu3 2.564(3) 5_455 ?
Cu1 Cu4 2.648(3) 5 ?
Cu1 N1 2.001(15) . ?
Cu3 Cu4 2.679(4) 1_655 ?
Cu3 N3 2.020(14) . ?
Cu4 N4 2.008(9) . ?
C22 C21 1.36(2) . ?
C22 C26 1.36(2) . ?
C22 C23 1.40(3) . ?
C15 N5 1.431(18) . ?
C15 C14 1.419(19) . ?
C15 C16 1.33(2) . ?
N5 N6 1.382(14) . ?
N5 C11 1.420(18) . ?
N3 C50 1.32(2) . ?
N3 C51 1.35(2) . ?
N2 C25 1.33(2) . ?
N2 C24 1.26(2) . ?
N6 C37 1.36(2) . ?
N6 C41 1.34(2) . ?
N1 C1 1.28(2) . ?
N1 C5 1.38(2) . ?
C11 C10 1.38(2) . ?
C11 C12 1.39(2) . ?
C50 H50 0.9300 . ?
C50 C49 1.36(2) . ?
C14 C19 1.41(2) . ?
C14 C12 1.48(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.33(2) . ?
C9 C8 1.38(2) . ?
C21 C20 1.21(2) . ?
C10 H10 0.9300 . ?
C38 C40 1.43(2) . ?
C38 C39 1.42(2) . ?
C38 C37 1.36(2) . ?
C40 C45 1.35(2) . ?
C40 C41 1.39(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.41(2) . ?
C49 H49 0.9300 . ?
C49 C48 1.36(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.49(3) . ?
C17 C16 1.29(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.43(2) . ?
C18 C19 1.29(2) . ?
C18 C20 1.48(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(19) . ?
C13 C8 1.30(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.37(2) . ?
C42 C43 1.35(2) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) . ?
C4 C5 1.33(2) . ?
C3 C6 1.40(2) . ?
C3 C2 1.43(3) . ?
C24 H24 0.9300 . ?
C19 H19 0.9300 . ?
C47 C46 1.20(2) . ?
C47 C48 1.45(2) . ?
C44 C46 1.46(2) . ?
C44 C43 1.41(2) . ?
C8 C7 1.37(2) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.39(2) . ?
C6 C7 1.26(3) . ?
C2 H2 0.9300 . ?
C48 C52 1.34(2) . ?
C39 H39 0.9300 . ?
C39 C34 1.46(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.39(2) . ?
C37 C36 1.40(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.40(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.38(3) . ?
C34 C33 1.46(2) . ?
C43 H43 0.9300 . ?
C33 C32 1.18(2) . ?
C52 H52 0.9300 . ?
C5 H5 0.9300 . ?
C29 C30 1.3900 . ?
C29 C28 1.3900 . ?
C29 C32 1.452(19) . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 N4 1.3900 . ?
N4 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C9B H9B 0.9300 . ?
C9B C4B 1.3900 . ?
C9B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C3B 1.405(13) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C4A 1.3900 . ?
C4A C3A 1.410(13) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.394(9) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.418(13) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.406(13) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.403(13) . ?
C1B O1B 1.16(2) . ?
C1A H1A 0.9300 . ?
C1A O1A 1.127(11) . ?
C2B H2B 0.9300 . ?

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 I2 Cu3 57.12(7) . 5_445 ?
Cu2 I2 Cu4 58.54(7) . 5_545 ?
Cu3 I2 Cu4 59.28(8) 5_445 5_545 ?
Cu2 I4 Cu1 58.20(8) 5_454 5_444 ?
Cu4 I4 Cu2 59.03(7) . 5_454 ?
Cu4 I4 Cu1 58.74(7) . 5_444 ?
Cu1 I3 Cu2 58.64(8) 5_544 5_554 ?
Cu3 I3 Cu2 57.03(7) . 5_554 ?
Cu3 I3 Cu1 57.33(7) . 5_544 ?
Cu1 I1 Cu3 56.26(7) 5_444 1_455 ?
Cu1 I1 Cu4 59.20(7) 5_444 . ?
Cu4 I1 Cu3 58.95(8) . 1_455 ?
I2 Cu2 I4 113.08(10) . 5_545 ?
I2 Cu2 I3 114.68(9) . 5_445 ?
I4 Cu2 I3 113.89(9) 5_545 5_445 ?
Cu1 Cu2 I2 110.41(9) 1_545 . ?
Cu1 Cu2 I4 62.06(8) 1_545 5_545 ?
Cu1 Cu2 I3 60.09(8) 1_545 5_445 ?
Cu3 Cu2 I2 62.27(7) 5_445 . ?
Cu3 Cu2 I4 110.87(11) 5_445 5_545 ?
Cu3 Cu2 I3 60.10(8) 5_445 5_445 ?
Cu3 Cu2 Cu1 58.82(10) 5_445 1_545 ?
Cu3 Cu2 Cu4 62.07(10) 5_445 5_545 ?
Cu4 Cu2 I2 61.63(7) 5_545 . ?
Cu4 Cu2 I4 59.42(8) 5_545 5_545 ?
Cu4 Cu2 I3 111.41(11) 5_545 5_445 ?
Cu4 Cu2 Cu1 60.20(10) 5_545 1_545 ?
N2 Cu2 I2 110.2(4) . . ?
N2 Cu2 I4 107.0(4) . 5_545 ?
N2 Cu2 I3 96.5(4) . 5_445 ?
N2 Cu2 Cu1 138.8(4) . 1_545 ?
N2 Cu2 Cu3 141.1(4) . 5_445 ?
N2 Cu2 Cu4 151.9(4) . 5_545 ?
I3 Cu1 I4 112.93(9) 5_455 5 ?
I1 Cu1 I4 111.11(10) 5 5 ?
I1 Cu1 I3 116.74(10) 5 5_455 ?
Cu2 Cu1 I4 59.74(8) 1_565 5 ?
Cu2 Cu1 I3 61.28(8) 1_565 5_455 ?
Cu2 Cu1 I1 110.18(9) 1_565 5 ?
Cu3 Cu1 I4 109.04(10) 5_455 5 ?
Cu3 Cu1 I3 60.57(8) 5_455 5_455 ?
Cu3 Cu1 I1 63.51(8) 5_455 5 ?
Cu3 Cu1 Cu2 58.94(9) 5_455 1_565 ?
Cu3 Cu1 Cu4 61.84(10) 5_455 5 ?
Cu4 Cu1 I4 58.41(8) 5 5 ?
Cu4 Cu1 I3 111.79(10) 5 5_455 ?
Cu4 Cu1 I1 60.54(8) 5 5 ?
Cu4 Cu1 Cu2 59.46(10) 5 1_565 ?
N1 Cu1 I4 99.8(4) . 5 ?
N1 Cu1 I3 106.9(5) . 5_455 ?
N1 Cu1 I1 107.8(4) . 5 ?
N1 Cu1 Cu2 141.4(4) . 1_565 ?
N1 Cu1 Cu3 151.1(5) . 5_455 ?
N1 Cu1 Cu4 140.6(5) . 5 ?
I2 Cu3 I1 111.03(10) 5_554 1_655 ?
I3 Cu3 I2 115.62(10) . 5_554 ?
I3 Cu3 I1 115.22(10) . 1_655 ?
I3 Cu3 Cu4 112.04(10) . 1_655 ?
Cu2 Cu3 I2 60.61(8) 5_554 5_554 ?
Cu2 Cu3 I3 62.87(8) 5_554 . ?
Cu2 Cu3 I1 110.16(11) 5_554 1_655 ?
Cu2 Cu3 Cu4 60.07(10) 5_554 1_655 ?
Cu1 Cu3 I2 111.81(11) 5_544 5_554 ?
Cu1 Cu3 I3 62.10(8) 5_544 . ?
Cu1 Cu3 I1 60.23(8) 5_544 1_655 ?
Cu1 Cu3 Cu2 62.23(10) 5_544 5_554 ?
Cu1 Cu3 Cu4 60.62(10) 5_544 1_655 ?
Cu4 Cu3 I2 60.45(8) 1_655 5_554 ?
Cu4 Cu3 I1 59.12(8) 1_655 1_655 ?
N3 Cu3 I2 108.7(5) . 5_554 ?
N3 Cu3 I3 107.4(5) . . ?
N3 Cu3 I1 96.9(5) . 1_655 ?
N3 Cu3 Cu2 152.8(5) . 5_554 ?
N3 Cu3 Cu1 138.5(5) . 5_544 ?
N3 Cu3 Cu4 139.7(5) . 1_655 ?
I4 Cu4 I2 113.36(10) . 5_454 ?
I4 Cu4 I1 114.66(10) . . ?
I4 Cu4 Cu1 62.85(7) . 5_444 ?
I4 Cu4 Cu3 109.17(10) . 1_455 ?
I1 Cu4 I2 113.26(10) . 5_454 ?
Cu2 Cu4 I2 59.83(8) 5_454 5_454 ?
Cu2 Cu4 I4 61.55(7) 5_454 . ?
Cu2 Cu4 I1 110.68(11) 5_454 . ?
Cu2 Cu4 Cu1 60.35(9) 5_454 5_444 ?
Cu2 Cu4 Cu3 57.85(9) 5_454 1_455 ?
Cu1 Cu4 I2 109.08(10) 5_444 5_454 ?
Cu1 Cu4 I1 60.26(8) 5_444 . ?
Cu1 Cu4 Cu3 57.54(9) 5_444 1_455 ?
Cu3 Cu4 I2 60.27(8) 1_455 5_454 ?
Cu3 Cu4 I1 61.94(9) 1_455 . ?
N4 Cu4 I2 102.5(4) . 5_454 ?
N4 Cu4 I4 110.1(4) . . ?
N4 Cu4 I1 101.4(4) . . ?
N4 Cu4 Cu2 147.4(4) . 5_454 ?
N4 Cu4 Cu1 147.7(4) . 5_444 ?
N4 Cu4 Cu3 140.7(4) . 1_455 ?
C21 C22 C23 122.1(17) . . ?
C26 C22 C21 121.3(18) . . ?
C26 C22 C23 116.5(16) . . ?
C14 C15 N5 106.0(12) . . ?
C16 C15 N5 129.3(14) . . ?
C16 C15 C14 124.6(14) . . ?
N6 N5 C15 124.4(12) . . ?
N6 N5 C11 125.2(12) . . ?
C11 N5 C15 110.3(11) . . ?
C50 N3 Cu3 123.0(12) . . ?
C50 N3 C51 118.9(14) . . ?
C51 N3 Cu3 118.1(13) . . ?
C25 N2 Cu2 121.1(11) . . ?
C24 N2 Cu2 119.7(13) . . ?
C24 N2 C25 118.9(16) . . ?
C37 N6 N5 124.2(13) . . ?
C41 N6 N5 126.1(14) . . ?
C41 N6 C37 109.7(14) . . ?
C1 N1 Cu1 121.0(12) . . ?
C1 N1 C5 115.0(15) . . ?
C5 N1 Cu1 124.0(12) . . ?
C10 C11 N5 130.4(14) . . ?
C10 C11 C12 121.9(15) . . ?
C12 C11 N5 107.7(13) . . ?
N3 C50 H50 119.0 . . ?
N3 C50 C49 122.0(15) . . ?
C49 C50 H50 119.0 . . ?
C15 C14 C12 107.9(11) . . ?
C19 C14 C15 116.7(14) . . ?
C19 C14 C12 135.4(14) . . ?
C10 C9 H9 118.8 . . ?
C10 C9 C8 122.4(16) . . ?
C8 C9 H9 118.8 . . ?
C20 C21 C22 176(2) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 C11 117.1(17) . . ?
C9 C10 H10 121.5 . . ?
C39 C38 C40 128.1(15) . . ?
C37 C38 C40 109.6(14) . . ?
C37 C38 C39 122.1(15) . . ?
C45 C40 C38 135.2(15) . . ?
C45 C40 C41 121.4(16) . . ?
C41 C40 C38 103.3(14) . . ?
C22 C26 H26 119.5 . . ?
C22 C26 C25 121.0(17) . . ?
C25 C26 H26 119.5 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0(15) . . ?
C48 C49 H49 120.0 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(18) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 C22 117.7(18) . . ?
C24 C23 H23 121.2 . . ?
C40 C45 H45 120.6 . . ?
C40 C45 C44 118.7(16) . . ?
C44 C45 H45 120.6 . . ?
C19 C18 C17 120.5(17) . . ?
C19 C18 C20 121.0(18) . . ?
C20 C18 C17 118.5(17) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C8 C13 C12 122.7(14) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(15) . . ?
N2 C25 C26 120.0(15) . . ?
N2 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C3 C4 H4 116.7 . . ?
C5 C4 H4 116.7 . . ?
C5 C4 C3 126.6(17) . . ?
C4 C3 C6 125.5(18) . . ?
C4 C3 C2 113.3(16) . . ?
C6 C3 C2 121.2(17) . . ?
N2 C24 C23 125.3(19) . . ?
N2 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
C14 C19 H19 120.4 . . ?
C18 C19 C14 119.3(16) . . ?
C18 C19 H19 120.4 . . ?
C46 C47 C48 175(2) . . ?
C45 C44 C46 123.1(16) . . ?
C43 C44 C45 119.0(16) . . ?
C43 C44 C46 117.9(16) . . ?
C11 C12 C14 108.0(12) . . ?
C13 C12 C11 116.3(14) . . ?
C13 C12 C14 135.6(14) . . ?
C13 C8 C9 119.5(14) . . ?
C13 C8 C7 121.4(17) . . ?
C7 C8 C9 118.1(16) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(18) . . ?
C17 C16 H16 121.3 . . ?
C21 C20 C18 175(2) . . ?
N1 C1 H1 116.1 . . ?
N1 C1 C2 127.9(19) . . ?
C2 C1 H1 116.1 . . ?
C47 C46 C44 175(2) . . ?
C7 C6 C3 178.7(19) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 C3 116.9(19) . . ?
C1 C2 H2 121.5 . . ?
C49 C48 C47 120.9(16) . . ?
C52 C48 C49 118.3(15) . . ?
C52 C48 C47 120.7(18) . . ?
C38 C39 H39 123.0 . . ?
C38 C39 C34 114.0(17) . . ?
C34 C39 H39 123.0 . . ?
N3 C51 H51 120.1 . . ?
N3 C51 C52 119.8(17) . . ?
C52 C51 H51 120.1 . . ?
N6 C37 C38 107.1(14) . . ?
N6 C37 C36 129.6(16) . . ?
C38 C37 C36 123.2(15) . . ?
C37 C36 H36 121.4 . . ?
C35 C36 C37 117.3(15) . . ?
C35 C36 H36 121.4 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(16) . . ?
C34 C35 H35 119.9 . . ?
C6 C7 C8 175(2) . . ?
C35 C34 C39 122.9(17) . . ?
C35 C34 C33 117.8(17) . . ?
C33 C34 C39 119.3(19) . . ?
N6 C41 C40 110.3(14) . . ?
N6 C41 C42 129.6(15) . . ?
C42 C41 C40 119.8(15) . . ?
C42 C43 C44 119.4(17) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C32 C33 C34 175(2) . . ?
C48 C52 C51 120.8(18) . . ?
C48 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
N1 C5 H5 119.9 . . ?
C4 C5 N1 120.1(16) . . ?
C4 C5 H5 119.9 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 C32 123.2(12) . . ?
C28 C29 C32 116.8(12) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C31 C30 120.0 . . ?
N4 C31 H31 120.0 . . ?
C31 N4 Cu4 121.9(7) . . ?
C27 N4 Cu4 118.0(7) . . ?
C27 N4 C31 120.0 . . ?
N4 C27 H27 120.0 . . ?
N4 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C33 C32 C29 177(2) . . ?
C4B C9B H9B 120.0 . . ?
C4B C9B C8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C4B C3B 113(3) . . ?
C5B C4B C9B 120.0 . . ?
C5B C4B C3B 127(3) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C4A 120.0 . . ?
C4A C9A H9A 120.0 . . ?
C5A C4A C3A 115(3) . . ?
C9A C4A C5A 120.0 . . ?
C9A C4A C3A 125(3) . . ?
C4A C3A H3A 115.4 . . ?
C2A C3A C4A 129.2(18) . . ?
C2A C3A H3A 115.4 . . ?
C3A C2A H2A 122.8 . . ?
C3A C2A C1A 114(5) . . ?
C1A C2A H2A 122.8 . . ?
C4B C3B H3B 99.2 . . ?
C4B C3B C2B 162(4) . . ?
C2B C3B H3B 99.2 . . ?
C2B C1B H1B 109.7 . . ?
O1B C1B H1B 109.7 . . ?
O1B C1B C2B 141(5) . . ?
C2A C1A H1A 100.3 . . ?
O1A C1A C2A 159(5) . . ?
O1A C1A H1A 100.3 . . ?
C3B C2B H2B 116.7 . . ?
C1B C2B C3B 127(3) . . ?
C1B C2B H2B 116.7 . . ?

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 N2 C25 C26 -179.5(13) . . . . ?
Cu2 N2 C24 C23 -177.2(18) . . . . ?
Cu1 N1 C1 C2 176.5(15) . . . . ?
Cu1 N1 C5 C4 -178.2(13) . . . . ?
Cu3 N3 C50 C49 179.1(12) . . . . ?
Cu3 N3 C51 C52 177.5(17) . . . . ?
Cu4 N4 C27 C28 -175.9(10) . . . . ?
C22 C26 C25 N2 -1(3) . . . . ?
C22 C23 C24 N2 -5(3) . . . . ?
C15 N5 N6 C37 86(2) . . . . ?
C15 N5 N6 C41 -92(2) . . . . ?
C15 N5 C11 C10 -179.2(16) . . . . ?
C15 N5 C11 C12 0.1(15) . . . . ?
C15 C14 C19 C18 -1(2) . . . . ?
C15 C14 C12 C11 1.4(18) . . . . ?
C15 C14 C12 C13 -176.3(17) . . . . ?
N5 C15 C14 C19 179.9(13) . . . . ?
N5 C15 C14 C12 -1.3(16) . . . . ?
N5 C15 C16 C17 -178.8(16) . . . . ?
N5 N6 C37 C38 -176.9(14) . . . . ?
N5 N6 C37 C36 5(3) . . . . ?
N5 N6 C41 C40 177.4(15) . . . . ?
N5 N6 C41 C42 4(3) . . . . ?
N5 C11 C10 C9 -177.9(15) . . . . ?
N5 C11 C12 C14 -0.9(16) . . . . ?
N5 C11 C12 C13 177.3(13) . . . . ?
N3 C50 C49 C48 6(3) . . . . ?
N3 C51 C52 C48 1(3) . . . . ?
N6 N5 C11 C10 -1(2) . . . . ?
N6 N5 C11 C12 178.8(13) . . . . ?
N6 C37 C36 C35 -179.4(17) . . . . ?
N1 C1 C2 C3 4(3) . . . . ?
C11 N5 N6 C37 -92.8(19) . . . . ?
C11 N5 N6 C41 90(2) . . . . ?
C50 N3 C51 C52 0(3) . . . . ?
C50 C49 C48 C47 171.8(16) . . . . ?
C50 C49 C48 C52 -5(3) . . . . ?
C14 C15 N5 N6 -177.9(13) . . . . ?
C14 C15 N5 C11 0.8(15) . . . . ?
C14 C15 C16 C17 4(3) . . . . ?
C21 C22 C26 C25 -176.7(17) . . . . ?
C21 C22 C23 C24 179.3(19) . . . . ?
C10 C11 C12 C14 178.5(14) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C10 C9 C8 C13 4(3) . . . . ?
C10 C9 C8 C7 172.3(17) . . . . ?
C38 C40 C45 C44 -175.2(19) . . . . ?
C38 C40 C41 N6 0(2) . . . . ?
C38 C40 C41 C42 173.6(15) . . . . ?
C38 C39 C34 C35 0(3) . . . . ?
C38 C39 C34 C33 -178.8(16) . . . . ?
C38 C37 C36 C35 3(3) . . . . ?
C40 C38 C39 C34 -177.3(16) . . . . ?
C40 C38 C37 N6 -1.0(19) . . . . ?
C40 C38 C37 C36 177.0(16) . . . . ?
C40 C45 C44 C46 177.6(18) . . . . ?
C40 C45 C44 C43 -4(3) . . . . ?
C26 C22 C23 C24 -2(3) . . . . ?
C49 C48 C52 C51 1(3) . . . . ?
C17 C18 C19 C14 2(3) . . . . ?
C23 C22 C26 C25 4(3) . . . . ?
C45 C40 C41 N6 -178.8(16) . . . . ?
C45 C40 C41 C42 -5(3) . . . . ?
C45 C44 C43 C42 8(3) . . . . ?
C18 C17 C16 C15 -3(3) . . . . ?
C25 N2 C24 C23 9(3) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C24 N2 C25 C26 -6(3) . . . . ?
C19 C14 C12 C11 179.8(16) . . . . ?
C19 C14 C12 C13 2(3) . . . . ?
C47 C48 C52 C51 -175(2) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
C12 C14 C19 C18 -179.2(18) . . . . ?
C12 C13 C8 C9 -4(2) . . . . ?
C12 C13 C8 C7 -172.4(16) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C8 C13 C12 C11 4(2) . . . . ?
C8 C13 C12 C14 -178.4(17) . . . . ?
C16 C15 N5 N6 5(3) . . . . ?
C16 C15 N5 C11 -176.6(18) . . . . ?
C16 C15 C14 C19 -2(2) . . . . ?
C16 C15 C14 C12 176.2(16) . . . . ?
C16 C17 C18 C19 -1(3) . . . . ?
C16 C17 C18 C20 -178.5(19) . . . . ?
C20 C18 C19 C14 -179.9(16) . . . . ?
C1 N1 C5 C4 3(3) . . . . ?
C46 C44 C43 C42 -173.7(18) . . . . ?
C6 C3 C2 C1 -178.9(17) . . . . ?
C39 C38 C40 C45 -6(3) . . . . ?
C39 C38 C40 C41 175.6(17) . . . . ?
C39 C38 C37 N6 -176.1(15) . . . . ?
C39 C38 C37 C36 2(3) . . . . ?
C51 N3 C50 C49 -4(3) . . . . ?
C37 N6 C41 C40 -0.3(19) . . . . ?
C37 N6 C41 C42 -173.5(19) . . . . ?
C37 C38 C40 C45 179(2) . . . . ?
C37 C38 C40 C41 1(2) . . . . ?
C37 C38 C39 C34 -3(2) . . . . ?
C37 C36 C35 C34 -6(3) . . . . ?
C36 C35 C34 C39 5(3) . . . . ?
C36 C35 C34 C33 -176.2(17) . . . . ?
C41 N6 C37 C38 0.8(18) . . . . ?
C41 N6 C37 C36 -177(2) . . . . ?
C41 C40 C45 C44 3(3) . . . . ?
C41 C42 C43 C44 -10(3) . . . . ?
C43 C42 C41 N6 -178.6(19) . . . . ?
C43 C42 C41 C40 9(3) . . . . ?
C5 N1 C1 C2 -4(3) . . . . ?
C5 C4 C3 C6 177.6(18) . . . . ?
C5 C4 C3 C2 0(3) . . . . ?
C29 C30 C31 N4 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C31 N4 Cu4 175.8(10) . . . . ?
C30 C31 N4 C27 0.0 . . . . ?
C31 N4 C27 C28 0.0 . . . . ?
N4 C27 C28 C29 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C32 C29 C30 C31 179.5(17) . . . . ?
C32 C29 C28 C27 -179.5(16) . . . . ?
C9B C4B C5B C6B 0.0 . . . . ?
C9B C4B C3B C2B 160(14) . . . . ?
C4B C9B C8B C7B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C4B C3B C2B C1B -157(9) . . . . ?
C5B C4B C3B C2B -18(15) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C8B C9B C4B C5B 0.0 . . . . ?
C8B C9B C4B C3B -178.7(11) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C5A C4A C3A C2A 36(10) . . . . ?
C6A C5A C4A C9A 0.0 . . . . ?
C6A C5A C4A C3A -178(4) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C8A C9A C4A C5A 0.0 . . . . ?
C8A C9A C4A C3A 178(5) . . . . ?
C9A C4A C3A C2A -142(7) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C4A C3A C2A C1A -156(7) . . . . ?
C3A C2A C1A O1A 155(24) . . . . ?
C3B C4B C5B C6B 178.5(12) . . . . ?
O1B C1B C2B C3B -131(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 145 electrons were 
found in a volume of 8434Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.45[C4H8O] per formula unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.125 -0.445 -0.883 8434.5 145.0 '3.6 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.500
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.923(10)
2 0.077(10)

# start Validation Reply Form
_vrf_PLAT342_rgq_collect         
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ysbh_collect
_database_code_depnum_ccdc_archive 'CCDC 2309577'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 Cu4 I4 N6 O2, 1.3[C4H8O]'
_chemical_formula_sum            'C69.20 H60.40 Cu4 I4 N6 O3.30'
_chemical_formula_weight         1790.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C221 H221 N221 O221 Cu221 I221 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   22.1908(2)
_cell_length_b                   22.1908(2)
_cell_length_c                   40.2740(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19832.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35491
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   0.377
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    11.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            58852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.415
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  17.00   0.50    1.00    --    0.00 -38.00  60.00   70
  2  ω    -74.00 -48.00   0.50    1.00    --    0.00 -38.00  60.00   52
  3  ω    -12.00  29.00   0.50    1.00    --    0.00 -82.00  90.00   82
  4  ω    125.00 175.00   0.50    4.00    --   95.80  82.00  30.00  100
  5  ω    116.00 176.00   0.50    4.00    --   95.80  82.00-180.00  120
  6  ω     18.00  89.00   0.50    4.00    --   95.80 -61.00 -90.00  142
  7  ω    -28.00  26.00   0.50    0.50    --    0.00 -82.00-150.00  108
  8  ω     12.00  60.00   0.50    0.50    --    0.00  57.00-120.00   96
  9  ω     61.00 119.00   0.50    2.00    --   95.80 -15.00  30.00  116
 10  ω     13.00  95.00   0.50    2.00    --   95.80 -53.00 -72.00  164
 11  ω    139.00 180.00   0.50    2.00    --   95.80  30.00  60.00   82
 12  ω     90.00 124.00   0.50    2.00    --   95.80  30.00  60.00   68
 13  ω     80.00 155.00   0.50    2.00    --   95.80  30.00  30.00  150
 14  ω    146.00 182.00   0.50    2.00    --   95.80  82.00-150.00   72
 15  ω    131.00 183.00   0.50    2.00    --   95.80  77.00 -30.00  104
 16  ω     90.00 146.00   0.50    2.00    --   95.80  82.00 120.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0442283000
_diffrn_orient_matrix_UB_12      -0.0209283000
_diffrn_orient_matrix_UB_13      0.0270857000
_diffrn_orient_matrix_UB_21      -0.0004102000
_diffrn_orient_matrix_UB_22      0.0636686000
_diffrn_orient_matrix_UB_23      0.0151818000
_diffrn_orient_matrix_UB_31      -0.0535414000
_diffrn_orient_matrix_UB_32      -0.0179850000
_diffrn_orient_matrix_UB_33      0.0223567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                15757
_reflns_number_total             19663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.287(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         19663
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.114
_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)+(0.1677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2455
_refine_special_details          
;
A solvent mask was calculated and 412 electrons were found in a volume of 9087Å³ in 1 void per unit cell. This is consistent with the presence of 
1.3[C4H8O] per formula unit which account for 416 electrons per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.713(9)
 0.287(9)
2. 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
3. Restrained distances
 C59-C60
 1.54 with sigma of 0.01
 O1A-C61
 2.2 with sigma of 0.02
 H49-H55C
 2.2 with sigma of 0.02
 O1-C64 \\sim O1A-C64A
 with sigma of 0.04
 O1-C62 \\sim O1A-C62
 with sigma of 0.02
 C64-C63 \\sim C64A-C63A
 with sigma of 0.02
 C64-O2 \\sim C64A-O2A
 with sigma of 0.04
 C62-C63 \\sim C62-C63A
 with sigma of 0.04
 O1-C63 \\sim O1A-C63A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C63-O2 \\sim C63A-O2A
 with sigma of 0.02
 C58-C62 \\sim C57-C61 \\sim C56-C59
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C63A)
\\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(O2A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C64A) = Uanis(C63A) = Uanis(O1A) = Uanis(O2A) = Uanis(C62)
5. Rigid body (RIGU) restrains
 C54, C56, C57, C61, C62, O1, O2, C63, C64, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C62, O1, O2, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C56, C62, O1, O2, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 I2, I3, Cu3, N5, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
6. Others
 Sof(H62A)=Sof(O1A)=Sof(O2A)=Sof(C63A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 1-FVAR(1)
 Sof(H62)=Sof(O1)=Sof(O2)=Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C54(H54), C56(H56), C59(H59), C62(H62), C62(H62A)
7.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B), C61(H61A,H61B)
7.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C64A(H64D,H64E,H64F)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C15(H15),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43),
 C45(H45), C48(H48), C49(H49), C51(H51), C52(H52)
7.e Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.40488(5) 1.12650(4) 0.79480(2) 0.0671(3) Uani 1 1 d . . . . .
I2 I 0.82004(5) 0.73583(4) 0.21264(2) 0.0665(3) Uani 1 1 d . . . . .
I3 I 0.92045(5) 0.82696(5) 0.29477(2) 0.0742(3) Uani 1 1 d . . . . .
I4 I 0.02274(5) 0.71740(5) 0.21682(2) 0.0713(3) Uani 1 1 d . . . . .
Cu1 Cu 0.42626(11) 0.28540(10) 0.73055(5) 0.0672(5) Uani 1 1 d . . . . .
Cu2 Cu -0.02329(10) 0.72157(12) 0.27597(5) 0.0722(6) Uani 1 1 d . . . . .
Cu3 Cu 0.85397(10) 0.73252(11) 0.27327(5) 0.0709(6) Uani 1 1 d . . . . .
Cu4 Cu 0.41406(11) 1.16692(10) 0.73103(5) 0.0680(5) Uani 1 1 d . . . . .
N1 N 0.4177(8) 1.0943(6) 0.6993(4) 0.085(4) Uani 1 1 d . . . . .
N2 N 0.4320(9) 0.3569(7) 0.6995(4) 0.090(5) Uani 1 1 d . . . . .
N3 N 0.4191(6) 0.7267(6) 0.5190(3) 0.070(3) Uani 1 1 d . . . . .
N4 N 0.4168(5) 0.7238(5) 0.4858(3) 0.062(3) Uani 1 1 d . . . . .
N5 N 0.7811(6) 0.7335(8) 0.3034(3) 0.077(4) Uani 1 1 d . . . . .
N6 N 0.0461(5) 0.7223(5) 0.3095(3) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.4168(10) 1.1011(9) 0.6677(4) 0.084(5) Uani 1 1 d . . . . .
H1 H 0.415671 1.140387 0.659710 0.100 Uiso 1 1 calc R U . . .
C2 C 0.4172(9) 1.0566(7) 0.6450(4) 0.079(5) Uani 1 1 d . . . . .
H2 H 0.414930 1.065379 0.622479 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4211(8) 0.9959(7) 0.6561(5) 0.077(4) Uani 1 1 d . . . . .
C4 C 0.4217(7) 0.9885(7) 0.6893(4) 0.069(4) Uani 1 1 d . . . . .
H4 H 0.422254 0.949963 0.698374 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4215(7) 1.0395(6) 0.7102(5) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.424283 1.033455 0.733002 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4196(9) 0.9481(9) 0.6334(5) 0.085(5) Uani 1 1 d . . . . .
C7 C 0.4153(8) 0.9085(8) 0.6128(4) 0.075(4) Uani 1 1 d . . . . .
C8 C 0.4208(9) 0.8627(7) 0.5894(4) 0.080(5) Uani 1 1 d . . . . .
C9 C 0.4089(10) 0.8771(10) 0.5553(7) 0.106(7) Uani 1 1 d . . . . .
H9 H 0.401339 0.917180 0.550032 0.127 Uiso 1 1 calc R U . . .
C10 C 0.4081(9) 0.8400(9) 0.5325(4) 0.081(5) Uani 1 1 d . . . . .
H10 H 0.401098 0.851790 0.510653 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4181(9) 0.7791(9) 0.5406(3) 0.081(5) Uani 1 1 d . . . . .
C12 C 0.4247(6) 0.7586(5) 0.5731(3) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.4189(9) 0.8057(7) 0.5975(4) 0.075(4) Uani 1 1 d . . . . .
H13 H 0.413607 0.795262 0.619676 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4250(7) 0.6968(5) 0.5723(3) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.4317(7) 0.6535(7) 0.5965(3) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.434212 0.665044 0.618683 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4348(6) 0.5902(6) 0.5879(4) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.4284(8) 0.5748(7) 0.5555(4) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.425468 0.534120 0.550201 0.088 Uiso 1 1 calc R U . . .
C18 C 0.4260(8) 0.6164(6) 0.5300(5) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.424375 0.604059 0.507974 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4262(6) 0.6764(6) 0.5382(4) 0.058(3) Uani 1 1 d . . . . .
C20 C 0.4281(11) 0.5449(8) 0.6112(8) 0.116(9) Uani 1 1 d . . . . .
C21 C 0.4250(8) 0.5048(6) 0.6341(5) 0.081(5) Uani 1 1 d . . . . .
C22 C 0.4255(6) 0.4542(6) 0.6558(5) 0.077(5) Uani 1 1 d . . . . .
C23 C 0.4281(9) 0.4654(7) 0.6890(5) 0.082(5) Uani 1 1 d . . . . .
H23 H 0.427757 0.504407 0.697387 0.098 Uiso 1 1 calc R U . . .
C24 C 0.4313(7) 0.4150(6) 0.7098(5) 0.072(4) Uani 1 1 d . . . . .
H24 H 0.433082 0.421912 0.732553 0.086 Uiso 1 1 calc R U . . .
C25 C 0.4325(8) 0.3514(6) 0.6674(3) 0.068(4) Uani 1 1 d . . . . .
H25 H 0.435833 0.312384 0.659225 0.082 Uiso 1 1 calc R U . . .
C26 C 0.4285(9) 0.3979(6) 0.6433(5) 0.076(4) Uani 1 1 d . . . . .
H26 H 0.427939 0.390030 0.620661 0.091 Uiso 1 1 calc R U . . .
C27 C 0.7936(13) 0.7284(12) 0.3351(6) 0.113(7) Uani 1 1 d . U . . .
H27 H 0.832606 0.721999 0.342655 0.136 Uiso 1 1 calc R U . . .
C28 C 0.7408(16) 0.7337(16) 0.3585(9) 0.140(10) Uani 1 1 d . U . . .
H28 H 0.747890 0.738296 0.381089 0.168 Uiso 1 1 calc R U . . .
C29 C 0.6855(7) 0.7319(8) 0.3476(4) 0.070(3) Uani 1 1 d . U . . .
C30 C 0.6773(8) 0.7406(9) 0.3122(4) 0.083(4) Uani 1 1 d . . . . .
H30 H 0.639383 0.749537 0.303633 0.099 Uiso 1 1 calc R U . . .
C31 C 0.7249(7) 0.7358(10) 0.2920(4) 0.087(5) Uani 1 1 d . . . . .
H31 H 0.718481 0.733900 0.269235 0.104 Uiso 1 1 calc R U . . .
C32 C 0.6404(10) 0.7370(13) 0.3719(6) 0.113(8) Uani 1 1 d . . . . .
C33 C 0.5933(8) 0.7369(9) 0.3888(5) 0.081(4) Uani 1 1 d . . . . .
C34 C 0.5504(8) 0.7336(8) 0.4164(3) 0.072(4) Uani 1 1 d . . . . .
C35 C 0.5669(9) 0.7391(9) 0.4502(3) 0.078(5) Uani 1 1 d . . . . .
H35 H 0.607579 0.743007 0.455402 0.093 Uiso 1 1 calc R U . . .
C36 C 0.5240(7) 0.7389(8) 0.4770(4) 0.072(4) Uani 1 1 d . . . . .
H36 H 0.534456 0.743243 0.499199 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4671(6) 0.7318(7) 0.4662(3) 0.060(3) Uani 1 1 d . . . . .
C38 C 0.4450(8) 0.7299(7) 0.4324(4) 0.068(4) Uani 1 1 d . . . . .
C39 C 0.4896(8) 0.7299(8) 0.4049(4) 0.071(4) Uani 1 1 d . . . . .
H39 H 0.479115 0.727652 0.382575 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3760(7) 0.7191(7) 0.4332(4) 0.068(4) Uani 1 1 d . . . . .
C41 C 0.3656(6) 0.7203(8) 0.4665(4) 0.067(4) Uani 1 1 d . . . . .
C42 C 0.3069(7) 0.7210(9) 0.4771(3) 0.075(4) Uani 1 1 d . . . . .
H42 H 0.296828 0.722832 0.499503 0.090 Uiso 1 1 calc R U . . .
C43 C 0.2634(7) 0.7189(13) 0.4523(5) 0.107(8) Uani 1 1 d . . . . .
H43 H 0.223289 0.715668 0.458734 0.128 Uiso 1 1 calc R U . . .
C44 C 0.2752(8) 0.7211(9) 0.4202(5) 0.079(5) Uani 1 1 d . . . . .
C45 C 0.3380(9) 0.7167(9) 0.4099(4) 0.084(5) Uani 1 1 d . . . . .
H45 H 0.349200 0.712301 0.387833 0.100 Uiso 1 1 calc R U . . .
C46 C 0.2255(8) 0.7167(12) 0.3965(4) 0.094(6) Uani 1 1 d . . . . .
C47 C 0.1883(9) 0.7169(10) 0.3759(4) 0.085(5) Uani 1 1 d . . . . .
C48 C 0.0342(8) 0.7183(7) 0.3389(5) 0.071(4) Uani 1 1 d . . . . .
H48 H -0.005638 0.714926 0.345872 0.085 Uiso 1 1 calc R U . . .
C49 C 0.0786(9) 0.7189(9) 0.3610(4) 0.079(5) Uani 1 1 d . . . . .
H49 H 0.068607 0.717601 0.383457 0.094 Uiso 1 1 calc DR U . . .
C50 C 0.1396(8) 0.7213(7) 0.3524(3) 0.069(4) Uani 1 1 d . . . . .
C51 C 0.1509(10) 0.7253(10) 0.3175(5) 0.096(6) Uani 1 1 d . . . . .
H51 H 0.189549 0.727717 0.308702 0.115 Uiso 1 1 calc R U . . .
C52 C 0.1045(6) 0.7253(9) 0.2996(4) 0.080(5) Uani 1 1 d . . . . .
H52 H 0.110979 0.727696 0.276834 0.096 Uiso 1 1 calc R U . . .
C53 C -0.105(2) 0.740(2) 0.4095(11) 0.180(15) Uani 1 1 d . U . . .
H53A H -0.124741 0.704684 0.417469 0.270 Uiso 1 1 calc R U . . .
H53B H -0.101757 0.738661 0.385779 0.270 Uiso 1 1 calc R U . . .
H53C H -0.127414 0.775223 0.415936 0.270 Uiso 1 1 calc R U . . .
C54 C -0.0464(15) 0.7435(13) 0.4234(8) 0.131(7) Uani 1 1 d . U . . .
H54 H -0.024905 0.706873 0.416664 0.157 Uiso 1 1 calc R U . . .
C55 C -0.0112(17) 0.7981(18) 0.4086(9) 0.172(13) Uani 1 1 d . U . . .
H55A H -0.024419 0.834561 0.419106 0.258 Uiso 1 1 calc R U . . .
H55B H -0.018802 0.800496 0.385146 0.258 Uiso 1 1 calc R U . . .
H55C H 0.031158 0.792720 0.412331 0.258 Uiso 1 1 calc DR U . . .
C56 C -0.0509(16) 0.7421(15) 0.4599(7) 0.137(6) Uani 1 1 d D U . . .
H56 H -0.068656 0.702246 0.463620 0.165 Uiso 1 1 calc R U . . .
C57 C -0.0985(16) 0.7847(16) 0.4777(9) 0.160(10) Uani 1 1 d D U . . .
H57A H -0.135481 0.785798 0.464886 0.192 Uiso 1 1 calc R U . . .
H57B H -0.082639 0.825379 0.479021 0.192 Uiso 1 1 calc R U . . .
C58 C -0.1126(15) 0.7587(18) 0.5158(9) 0.156(12) Uani 1 1 d D U . . .
H58A H -0.141729 0.784053 0.527080 0.187 Uiso 1 1 calc R U . . .
H58B H -0.128163 0.717869 0.514893 0.187 Uiso 1 1 calc R U . . .
C59 C -0.053(2) 0.760(2) 0.5335(8) 0.172(13) Uani 1 1 d D U . . .
H59 H -0.035628 0.800538 0.530816 0.206 Uiso 1 1 calc R U . . .
C60 C -0.066(3) 0.750(2) 0.5706(9) 0.24(2) Uani 1 1 d D U . . .
H60A H -0.094308 0.779773 0.578221 0.357 Uiso 1 1 calc R U . . .
H60B H -0.083080 0.710524 0.573637 0.357 Uiso 1 1 calc R U . . .
H60C H -0.029428 0.753213 0.583018 0.357 Uiso 1 1 calc R U . . .
C61 C -0.0113(14) 0.7173(15) 0.5204(8) 0.143(8) Uani 1 1 d D U . . .
H61A H -0.026935 0.676712 0.522702 0.172 Uiso 1 1 calc R U . . .
H61B H 0.027015 0.719889 0.531884 0.172 Uiso 1 1 calc R U . . .
C62 C -0.0024(15) 0.7377(17) 0.4754(9) 0.155(6) Uani 1 1 d D U . . .
H62 H 0.023587 0.772924 0.472269 0.186 Uiso 0.78(2) 1 calc R U P A 1
H62A H 0.006254 0.780707 0.478124 0.186 Uiso 0.22(2) 1 calc R U P A 2
O1 O 0.0316(13) 0.6791(12) 0.4714(7) 0.145(6) Uani 0.78(2) 1 d D U P A 1
O2 O 0.1213(15) 0.7109(17) 0.4920(9) 0.181(11) Uani 0.78(2) 1 d D U P A 1
C63 C 0.094(2) 0.691(2) 0.4668(12) 0.155(9) Uani 0.78(2) 1 d D U P A 1
C64 C 0.116(3) 0.608(2) 0.4667(16) 0.191(15) Uani 0.78(2) 1 d D U P A 1
H64A H 0.097594 0.587827 0.448163 0.287 Uiso 0.78(2) 1 calc R U P A 1
H64B H 0.159301 0.604342 0.464787 0.287 Uiso 0.78(2) 1 calc R U P A 1
H64C H 0.103263 0.589120 0.486956 0.287 Uiso 0.78(2) 1 calc R U P A 1
O1A O 0.0599(19) 0.713(3) 0.4825(14) 0.155(6) Uani 0.22(2) 1 d D U P A 2
O2A O 0.095(4) 0.626(4) 0.505(2) 0.155(6) Uani 0.22(2) 1 d D U P A 2
C63A C 0.052(4) 0.652(4) 0.491(2) 0.155(6) Uani 0.22(2) 1 d D U P A 2
C64A C 0.057(8) 0.625(6) 0.446(3) 0.155(6) Uani 0.22(2) 1 d D U P A 2
H64D H 0.025186 0.643032 0.433148 0.232 Uiso 0.22(2) 1 calc R U P A 2
H64E H 0.095309 0.637299 0.436659 0.232 Uiso 0.22(2) 1 calc R U P A 2
H64F H 0.053844 0.582120 0.444954 0.232 Uiso 0.22(2) 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
I1 Cu2 2.751(3) 5 ?
I1 Cu3 2.750(3) 5_455 ?
I1 Cu4 2.728(2) . ?
I2 Cu1 2.700(3) 5_554 ?
I2 Cu3 2.557(2) . ?
I2 Cu4 2.691(3) 5_544 ?
I3 Cu1 2.749(2) 5_554 ?
I3 Cu2 2.757(3) 1_655 ?
I3 Cu3 2.705(3) . ?
I4 Cu1 2.677(3) 5_454 ?
I4 Cu2 2.594(2) . ?
I4 Cu4 2.720(3) 5_444 ?
Cu1 Cu2 2.570(3) 5_545 ?
Cu1 Cu3 2.629(3) 5_445 ?
Cu1 Cu4 2.643(3) 1_545 ?
Cu1 N2 2.023(16) . ?
Cu2 Cu3 2.737(3) 1_455 ?
Cu2 Cu4 2.584(3) 5_444 ?
Cu2 N6 2.049(12) . ?
Cu3 Cu4 2.606(3) 5_544 ?
Cu3 N5 2.023(13) . ?
Cu4 N1 2.059(16) . ?
N1 C1 1.28(2) . ?
N1 C5 1.30(2) . ?
N2 C24 1.35(2) . ?
N2 C25 1.298(19) . ?
N3 N4 1.339(16) . ?
N3 C11 1.45(2) . ?
N3 C19 1.366(18) . ?
N4 C37 1.378(17) . ?
N4 C41 1.380(18) . ?
N5 C27 1.31(3) . ?
N5 C31 1.329(19) . ?
N6 C48 1.22(2) . ?
N6 C52 1.357(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.34(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.42(2) . ?
C3 C4 1.35(2) . ?
C3 C6 1.40(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.21(3) . ?
C7 C8 1.39(2) . ?
C8 C9 1.43(3) . ?
C8 C13 1.31(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.24(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.41(3) . ?
C11 C12 1.393(18) . ?
C12 C13 1.438(19) . ?
C12 C14 1.372(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(18) . ?
C14 C19 1.447(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.45(2) . ?
C16 C17 1.36(2) . ?
C16 C20 1.38(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(2) . ?
C20 C21 1.28(3) . ?
C21 C22 1.42(2) . ?
C22 C23 1.36(3) . ?
C22 C26 1.35(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.40(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.417(19) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.51(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.30(4) . ?
C29 C30 1.45(2) . ?
C29 C32 1.40(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.34(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.25(2) . ?
C33 C34 1.47(2) . ?
C34 C35 1.415(19) . ?
C34 C39 1.43(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.44(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.35(2) . ?
C37 C38 1.45(2) . ?
C38 C39 1.48(2) . ?
C38 C40 1.55(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.36(2) . ?
C40 C45 1.26(2) . ?
C41 C42 1.37(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.39(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.32(3) . ?
C44 C45 1.46(3) . ?
C44 C46 1.46(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.17(2) . ?
C47 C50 1.44(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.40(2) . ?
C50 C51 1.43(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.25(2) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.41(5) . ?
C54 H54 0.9800 . ?
C54 C55 1.56(4) . ?
C54 C56 1.47(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C57 1.59(4) . ?
C56 C62 1.25(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.67(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.50(5) . ?
C59 H59 0.9800 . ?
C59 C60 1.540(14) . ?
C59 C61 1.43(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.88(5) . ?
C62 H62 0.9800 . ?
C62 H62A 0.9800 . ?
C62 O1 1.51(4) . ?
C62 O1A 1.51(5) . ?
O1 C63 1.42(5) . ?
O2 C63 1.26(5) . ?
C63 C64 1.91(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O1A C63A 1.42(5) . ?
O2A C63A 1.25(5) . ?
C63A C64A 1.92(7) . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 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
Cu3 I1 Cu2 59.67(7) 5_455 5 ?
Cu4 I1 Cu2 56.29(7) . 5 ?
Cu4 I1 Cu3 56.81(7) . 5_455 ?
Cu3 I2 Cu1 59.94(7) . 5_554 ?
Cu3 I2 Cu4 59.49(7) . 5_544 ?
Cu4 I2 Cu1 58.73(7) 5_544 5_554 ?
Cu1 I3 Cu2 55.66(6) 5_554 1_655 ?
Cu3 I3 Cu1 57.63(7) . 5_554 ?
Cu3 I3 Cu2 60.13(7) . 1_655 ?
Cu1 I4 Cu4 58.64(7) 5_454 5_444 ?
Cu2 I4 Cu1 58.34(7) . 5_454 ?
Cu2 I4 Cu4 58.14(7) . 5_444 ?
I2 Cu1 I3 110.32(9) 5_445 5_445 ?
I4 Cu1 I2 114.42(8) 5_545 5_445 ?
I4 Cu1 I3 114.90(8) 5_545 5_445 ?
Cu2 Cu1 I2 110.24(10) 5_545 5_445 ?
Cu2 Cu1 I3 62.33(7) 5_545 5_445 ?
Cu2 Cu1 I4 59.21(8) 5_545 5_545 ?
Cu2 Cu1 Cu3 63.51(9) 5_545 5_445 ?
Cu2 Cu1 Cu4 59.41(9) 5_545 1_545 ?
Cu3 Cu1 I2 57.33(7) 5_445 5_445 ?
Cu3 Cu1 I3 60.35(7) 5_445 5_445 ?
Cu3 Cu1 I4 111.81(10) 5_445 5_545 ?
Cu3 Cu1 Cu4 59.24(9) 5_445 1_545 ?
Cu4 Cu1 I2 60.47(7) 1_545 5_445 ?
Cu4 Cu1 I3 108.78(8) 1_545 5_445 ?
Cu4 Cu1 I4 61.50(8) 1_545 5_545 ?
N2 Cu1 I2 102.0(5) . 5_445 ?
N2 Cu1 I3 108.8(4) . 5_445 ?
N2 Cu1 I4 105.3(5) . 5_545 ?
N2 Cu1 Cu2 147.6(6) . 5_545 ?
N2 Cu1 Cu3 142.4(5) . 5_445 ?
N2 Cu1 Cu4 142.2(4) . 1_545 ?
I1 Cu2 I3 108.21(9) 5_444 1_455 ?
I4 Cu2 I1 117.01(10) . 5_444 ?
I4 Cu2 I3 117.43(10) . 1_455 ?
I4 Cu2 Cu3 111.02(9) . 1_455 ?
Cu1 Cu2 I1 111.50(10) 5_454 5_444 ?
Cu1 Cu2 I3 62.01(8) 5_454 1_455 ?
Cu1 Cu2 I4 62.45(7) 5_454 . ?
Cu1 Cu2 Cu3 59.29(9) 5_454 1_455 ?
Cu1 Cu2 Cu4 61.70(9) 5_454 5_444 ?
Cu3 Cu2 I1 60.15(8) 1_455 5_444 ?
Cu3 Cu2 I3 59.00(8) 1_455 1_455 ?
Cu4 Cu2 I1 61.41(8) 5_444 5_444 ?
Cu4 Cu2 I3 110.28(10) 5_444 1_455 ?
Cu4 Cu2 I4 63.38(7) 5_444 . ?
Cu4 Cu2 Cu3 58.56(9) 5_444 1_455 ?
N6 Cu2 I1 105.1(4) . 5_444 ?
N6 Cu2 I3 98.8(3) . 1_455 ?
N6 Cu2 I4 108.0(4) . . ?
N6 Cu2 Cu1 142.4(4) . 5_454 ?
N6 Cu2 Cu3 140.7(4) . 1_455 ?
N6 Cu2 Cu4 150.4(4) . 5_444 ?
I2 Cu3 I1 116.53(9) . 5_544 ?
I2 Cu3 I3 116.36(9) . . ?
I2 Cu3 Cu1 62.73(7) . 5_554 ?
I2 Cu3 Cu2 109.49(9) . 1_655 ?
I2 Cu3 Cu4 62.82(7) . 5_544 ?
I3 Cu3 I1 109.75(8) . 5_544 ?
I3 Cu3 Cu2 60.88(8) . 1_655 ?
Cu1 Cu3 I1 109.73(10) 5_554 5_544 ?
Cu1 Cu3 I3 62.02(8) 5_554 . ?
Cu1 Cu3 Cu2 57.20(9) 5_554 1_655 ?
Cu2 Cu3 I1 60.18(8) 1_655 5_544 ?
Cu4 Cu3 I1 61.16(7) 5_544 5_544 ?
Cu4 Cu3 I3 111.26(10) 5_544 . ?
Cu4 Cu3 Cu1 60.65(9) 5_544 5_554 ?
Cu4 Cu3 Cu2 57.80(9) 5_544 1_655 ?
N5 Cu3 I1 98.6(4) . 5_544 ?
N5 Cu3 I2 109.7(4) . . ?
N5 Cu3 I3 103.6(5) . . ?
N5 Cu3 Cu1 151.2(5) . 5_554 ?
N5 Cu3 Cu2 140.7(4) . 1_655 ?
N5 Cu3 Cu4 143.8(5) . 5_544 ?
I2 Cu4 I1 112.84(8) 5_455 . ?
I2 Cu4 I4 113.30(8) 5_455 5 ?
I4 Cu4 I1 113.56(9) 5 . ?
Cu1 Cu4 I1 109.97(9) 1_565 . ?
Cu1 Cu4 I2 60.80(8) 1_565 5_455 ?
Cu1 Cu4 I4 59.86(8) 1_565 5 ?
Cu2 Cu4 I1 62.30(7) 5 . ?
Cu2 Cu4 I2 110.08(10) 5 5_455 ?
Cu2 Cu4 I4 58.48(7) 5 5 ?
Cu2 Cu4 Cu1 58.88(9) 5 1_565 ?
Cu2 Cu4 Cu3 63.63(9) 5 5_455 ?
Cu3 Cu4 I1 62.02(7) 5_455 . ?
Cu3 Cu4 I2 57.70(7) 5_455 5_455 ?
Cu3 Cu4 I4 111.16(10) 5_455 5 ?
Cu3 Cu4 Cu1 60.10(9) 5_455 1_565 ?
N1 Cu4 I1 109.3(4) . . ?
N1 Cu4 I2 107.7(5) . 5_455 ?
N1 Cu4 I4 99.0(5) . 5 ?
N1 Cu4 Cu1 140.3(4) . 1_565 ?
N1 Cu4 Cu2 141.4(5) . 5 ?
N1 Cu4 Cu3 149.7(5) . 5_455 ?
C1 N1 Cu4 121.6(13) . . ?
C1 N1 C5 116.7(17) . . ?
C5 N1 Cu4 121.7(13) . . ?
C24 N2 Cu1 123.8(12) . . ?
C25 N2 Cu1 122.9(11) . . ?
C25 N2 C24 113.2(15) . . ?
N4 N3 C11 129.6(12) . . ?
N4 N3 C19 121.9(13) . . ?
C19 N3 C11 108.4(12) . . ?
N3 N4 C37 122.4(11) . . ?
N3 N4 C41 126.7(12) . . ?
C37 N4 C41 110.5(12) . . ?
C27 N5 Cu3 114.4(14) . . ?
C27 N5 C31 122.5(17) . . ?
C31 N5 Cu3 123.0(11) . . ?
C48 N6 Cu2 118.5(12) . . ?
C48 N6 C52 119.8(14) . . ?
C52 N6 Cu2 121.6(10) . . ?
N1 C1 H1 117.0 . . ?
N1 C1 C2 126.0(18) . . ?
C2 C1 H1 117.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(16) . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 115.3(14) . . ?
C4 C3 C6 123.7(17) . . ?
C6 C3 C2 120.8(17) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(15) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.4(17) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 176(2) . . ?
C6 C7 C8 170(2) . . ?
C7 C8 C9 118.0(17) . . ?
C13 C8 C7 122.3(16) . . ?
C13 C8 C9 116.7(16) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 C8 124.5(19) . . ?
C10 C9 H9 117.7 . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.6(16) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 N3 129.1(12) . . ?
C12 C11 N3 107.6(14) . . ?
C12 C11 C10 123.2(16) . . ?
C11 C12 C13 113.3(13) . . ?
C14 C12 C11 107.6(13) . . ?
C14 C12 C13 138.0(12) . . ?
C8 C13 C12 121.9(13) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C12 C14 C15 132.9(12) . . ?
C12 C14 C19 109.6(11) . . ?
C15 C14 C19 116.9(12) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(13) . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.0(13) . . ?
C17 C16 C20 117.3(17) . . ?
C20 C16 C15 122.5(18) . . ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.4(15) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(16) . . ?
C19 C18 H18 121.0 . . ?
N3 C19 C14 106.2(12) . . ?
N3 C19 C18 131.1(14) . . ?
C18 C19 C14 122.0(13) . . ?
C21 C20 C16 176(3) . . ?
C20 C21 C22 171(2) . . ?
C23 C22 C21 117.3(16) . . ?
C26 C22 C21 120(2) . . ?
C26 C22 C23 122.1(15) . . ?
C22 C23 H23 121.8 . . ?
C22 C23 C24 116.4(15) . . ?
C24 C23 H23 121.8 . . ?
N2 C24 C23 125.3(17) . . ?
N2 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
N2 C25 H25 116.1 . . ?
N2 C25 C26 127.8(15) . . ?
C26 C25 H25 116.1 . . ?
C22 C26 C25 115.1(17) . . ?
C22 C26 H26 122.5 . . ?
C25 C26 H26 122.5 . . ?
N5 C27 H27 122.0 . . ?
N5 C27 C28 116(2) . . ?
C28 C27 H27 122.0 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 116(2) . . ?
C28 C29 C32 116(2) . . ?
C32 C29 C30 125.8(17) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(16) . . ?
C31 C30 H30 120.4 . . ?
N5 C31 C30 122.3(17) . . ?
N5 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C29 168(3) . . ?
C32 C33 C34 163(2) . . ?
C35 C34 C33 124.0(16) . . ?
C35 C34 C39 124.1(15) . . ?
C39 C34 C33 111.6(13) . . ?
C34 C35 H35 118.3 . . ?
C34 C35 C36 123.3(16) . . ?
C36 C35 H35 118.3 . . ?
C35 C36 H36 123.8 . . ?
C37 C36 C35 112.4(15) . . ?
C37 C36 H36 123.8 . . ?
N4 C37 C38 105.2(12) . . ?
C36 C37 N4 126.2(14) . . ?
C36 C37 C38 128.6(14) . . ?
C37 C38 C39 118.4(14) . . ?
C37 C38 C40 108.6(13) . . ?
C39 C38 C40 132.4(14) . . ?
C34 C39 C38 112.8(13) . . ?
C34 C39 H39 123.6 . . ?
C38 C39 H39 123.6 . . ?
C41 C40 C38 100.7(13) . . ?
C45 C40 C38 130.8(16) . . ?
C45 C40 C41 128.2(16) . . ?
C40 C41 N4 114.7(13) . . ?
C40 C41 C42 118.0(13) . . ?
C42 C41 N4 127.2(13) . . ?
C41 C42 H42 122.1 . . ?
C41 C42 C43 115.7(13) . . ?
C43 C42 H42 122.1 . . ?
C42 C43 H43 117.8 . . ?
C44 C43 C42 124.4(16) . . ?
C44 C43 H43 117.8 . . ?
C43 C44 C45 117.7(15) . . ?
C43 C44 C46 119.2(16) . . ?
C45 C44 C46 122.1(16) . . ?
C40 C45 C44 115.3(17) . . ?
C40 C45 H45 122.3 . . ?
C44 C45 H45 122.3 . . ?
C47 C46 C44 174(2) . . ?
C46 C47 C50 175(2) . . ?
N6 C48 H48 120.3 . . ?
N6 C48 C49 119.3(17) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 118.2 . . ?
C48 C49 C50 123.5(15) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C47 124.1(14) . . ?
C49 C50 C51 114.6(15) . . ?
C51 C50 C47 121.2(17) . . ?
C50 C51 H51 122.6 . . ?
C52 C51 C50 114.8(18) . . ?
C52 C51 H51 122.6 . . ?
N6 C52 H52 116.1 . . ?
C51 C52 N6 127.9(16) . . ?
C51 C52 H52 116.1 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C53 C54 H54 107.1 . . ?
C53 C54 C55 110(3) . . ?
C53 C54 C56 109(3) . . ?
C55 C54 H54 107.1 . . ?
C56 C54 H54 107.1 . . ?
C56 C54 C55 116(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56 101.5 . . ?
C54 C56 C57 119(3) . . ?
C57 C56 H56 101.5 . . ?
C62 C56 C54 116(3) . . ?
C62 C56 H56 101.5 . . ?
C62 C56 C57 113(3) . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
C56 C57 C58 109(2) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 C57 105(2) . . ?
C59 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C58 C59 H59 108.4 . . ?
C58 C59 C60 107(4) . . ?
C60 C59 H59 108.4 . . ?
C61 C59 C58 112(3) . . ?
C61 C59 H59 108.4 . . ?
C61 C59 C60 113(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 110.7 . . ?
C59 C61 H61B 110.7 . . ?
C59 C61 C62 105(2) . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.7 . . ?
C62 C61 H61B 110.7 . . ?
C56 C62 C61 114(3) . . ?
C56 C62 H62 112.3 . . ?
C56 C62 H62A 98.5 . . ?
C56 C62 O1 116(3) . . ?
C56 C62 O1A 156(4) . . ?
C61 C62 H62 112.3 . . ?
C61 C62 H62A 98.5 . . ?
O1 C62 C61 87(2) . . ?
O1 C62 H62 112.3 . . ?
O1A C62 C61 80(2) . . ?
O1A C62 H62A 98.5 . . ?
C63 O1 C62 110(3) . . ?
O1 C63 C64 94(3) . . ?
O2 C63 O1 115(4) . . ?
O2 C63 C64 102(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63A O1A C62 106(4) . . ?
O1A C63A C64A 93(4) . . ?
O2A C63A O1A 117(6) . . ?
O2A C63A C64A 104(5) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 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 N2 C24 C23 -172.2(15) . . . . ?
Cu1 N2 C25 C26 171.1(15) . . . . ?
Cu2 N6 C48 C49 -179.8(13) . . . . ?
Cu2 N6 C52 C51 -179(2) . . . . ?
Cu3 N5 C27 C28 176(2) . . . . ?
Cu3 N5 C31 C30 -175.2(17) . . . . ?
Cu4 N1 C1 C2 -177.9(17) . . . . ?
Cu4 N1 C5 C4 177.4(13) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
N2 C25 C26 C22 2(3) . . . . ?
N3 N4 C37 C36 5(2) . . . . ?
N3 N4 C37 C38 -175.7(13) . . . . ?
N3 N4 C41 C40 178.7(14) . . . . ?
N3 N4 C41 C42 2(3) . . . . ?
N3 C11 C12 C13 -174.5(14) . . . . ?
N3 C11 C12 C14 -4.3(18) . . . . ?
N4 N3 C11 C10 8(3) . . . . ?
N4 N3 C11 C12 -176.9(14) . . . . ?
N4 N3 C19 C14 -178.6(12) . . . . ?
N4 N3 C19 C18 -8(2) . . . . ?
N4 C37 C38 C39 -172.7(13) . . . . ?
N4 C37 C38 C40 -0.6(16) . . . . ?
N4 C41 C42 C43 178(2) . . . . ?
N5 C27 C28 C29 12(4) . . . . ?
N6 C48 C49 C50 -3(3) . . . . ?
C1 N1 C5 C4 -3(3) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C1 C2 C3 C6 178(2) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
C5 N1 C1 C2 3(3) . . . . ?
C6 C3 C4 C5 -178.3(17) . . . . ?
C7 C8 C9 C10 -175(2) . . . . ?
C7 C8 C13 C12 -179.9(18) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C8 C13 C12 20(3) . . . . ?
C9 C10 C11 N3 179(2) . . . . ?
C9 C10 C11 C12 5(3) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 C14 171.5(17) . . . . ?
C11 N3 N4 C37 82(2) . . . . ?
C11 N3 N4 C41 -89(2) . . . . ?
C11 N3 C19 C14 4.4(16) . . . . ?
C11 N3 C19 C18 175.2(16) . . . . ?
C11 C12 C13 C8 -14(3) . . . . ?
C11 C12 C14 C15 178.1(17) . . . . ?
C11 C12 C14 C19 7.1(18) . . . . ?
C12 C14 C15 C16 -175.3(15) . . . . ?
C12 C14 C19 N3 -7.3(16) . . . . ?
C12 C14 C19 C18 -179.1(14) . . . . ?
C13 C8 C9 C10 -14(3) . . . . ?
C13 C12 C14 C15 -15(3) . . . . ?
C13 C12 C14 C19 173.7(18) . . . . ?
C14 C12 C13 C8 180(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C14 C15 C16 C20 -165.4(18) . . . . ?
C15 C14 C19 N3 -179.9(13) . . . . ?
C15 C14 C19 C18 8(2) . . . . ?
C15 C16 C17 C18 8(2) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C17 C18 C19 N3 -173.5(16) . . . . ?
C17 C18 C19 C14 -4(2) . . . . ?
C19 N3 N4 C37 -94.2(18) . . . . ?
C19 N3 N4 C41 94.5(19) . . . . ?
C19 N3 C11 C10 -175.7(19) . . . . ?
C19 N3 C11 C12 -0.2(18) . . . . ?
C19 C14 C15 C16 -5(2) . . . . ?
C20 C16 C17 C18 171.3(18) . . . . ?
C21 C22 C23 C24 -177.2(15) . . . . ?
C21 C22 C26 C25 176.2(16) . . . . ?
C22 C23 C24 N2 0(3) . . . . ?
C23 C22 C26 C25 2(3) . . . . ?
C24 N2 C25 C26 -4(3) . . . . ?
C25 N2 C24 C23 3(3) . . . . ?
C26 C22 C23 C24 -3(3) . . . . ?
C27 N5 C31 C30 9(3) . . . . ?
C27 C28 C29 C30 -16(4) . . . . ?
C27 C28 C29 C32 180(3) . . . . ?
C28 C29 C30 C31 16(3) . . . . ?
C28 C29 C32 C33 -162(11) . . . . ?
C29 C30 C31 N5 -12(3) . . . . ?
C29 C32 C33 C34 148(8) . . . . ?
C30 C29 C32 C33 35(13) . . . . ?
C31 N5 C27 C28 -8(4) . . . . ?
C32 C29 C30 C31 178(2) . . . . ?
C32 C33 C34 C35 17(9) . . . . ?
C32 C33 C34 C39 -169(8) . . . . ?
C33 C34 C35 C36 176.6(18) . . . . ?
C33 C34 C39 C38 -176.8(15) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C35 C34 C39 C38 -2(3) . . . . ?
C35 C36 C37 N4 173.0(15) . . . . ?
C35 C36 C37 C38 -6(3) . . . . ?
C36 C37 C38 C39 6(2) . . . . ?
C36 C37 C38 C40 178.4(16) . . . . ?
C37 N4 C41 C40 6.5(19) . . . . ?
C37 N4 C41 C42 -170.0(18) . . . . ?
C37 C38 C39 C34 -2(2) . . . . ?
C37 C38 C40 C41 4.0(17) . . . . ?
C37 C38 C40 C45 176.8(19) . . . . ?
C38 C40 C41 N4 -6.3(19) . . . . ?
C38 C40 C41 C42 170.6(16) . . . . ?
C38 C40 C45 C44 -164.9(17) . . . . ?
C39 C34 C35 C36 3(3) . . . . ?
C39 C38 C40 C41 174.6(17) . . . . ?
C39 C38 C40 C45 -13(3) . . . . ?
C40 C38 C39 C34 -171.5(16) . . . . ?
C40 C41 C42 C43 2(3) . . . . ?
C41 N4 C37 C36 177.7(17) . . . . ?
C41 N4 C37 C38 -3.2(16) . . . . ?
C41 C40 C45 C44 6(3) . . . . ?
C41 C42 C43 C44 -6(4) . . . . ?
C42 C43 C44 C45 9(4) . . . . ?
C42 C43 C44 C46 178(2) . . . . ?
C43 C44 C45 C40 -9(3) . . . . ?
C45 C40 C41 N4 -179.3(18) . . . . ?
C45 C40 C41 C42 -2(3) . . . . ?
C46 C44 C45 C40 -178(2) . . . . ?
C47 C50 C51 C52 176(2) . . . . ?
C48 N6 C52 C51 -1(3) . . . . ?
C48 C49 C50 C47 -174.6(18) . . . . ?
C48 C49 C50 C51 2(3) . . . . ?
C49 C50 C51 C52 -1(3) . . . . ?
C50 C51 C52 N6 0(4) . . . . ?
C52 N6 C48 C49 2(2) . . . . ?
C53 C54 C56 C57 -47(4) . . . . ?
C53 C54 C56 C62 172(4) . . . . ?
C54 C56 C57 C58 160(3) . . . . ?
C54 C56 C62 C61 -166(2) . . . . ?
C54 C56 C62 O1 -67(4) . . . . ?
C54 C56 C62 O1A -43(11) . . . . ?
C55 C54 C56 C57 78(4) . . . . ?
C55 C54 C56 C62 -63(5) . . . . ?
C56 C57 C58 C59 61(4) . . . . ?
C56 C62 O1 C63 136(3) . . . . ?
C56 C62 O1A C63A -66(11) . . . . ?
C57 C56 C62 C61 51(4) . . . . ?
C57 C56 C62 O1 151(3) . . . . ?
C57 C56 C62 O1A 174(8) . . . . ?
C57 C58 C59 C60 168(3) . . . . ?
C57 C58 C59 C61 -68(4) . . . . ?
C58 C59 C61 C62 59(4) . . . . ?
C59 C61 C62 C56 -53(4) . . . . ?
C59 C61 C62 O1 -170(3) . . . . ?
C59 C61 C62 O1A 148(4) . . . . ?
C60 C59 C61 C62 180(3) . . . . ?
C61 C62 O1 C63 -108(3) . . . . ?
C61 C62 O1A C63A 63(4) . . . . ?
C62 C56 C57 C58 -58(4) . . . . ?
C62 O1 C63 O2 70(5) . . . . ?
C62 O1 C63 C64 176(3) . . . . ?
C62 O1A C63A O2A -164(7) . . . . ?
C62 O1A C63A C64A 88(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.267 -0.768 -0.432 9086.6 411.8 '10.4 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.061
_oxdiff_exptl_absorpt_empirical_full_min 0.471
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.713(9)
2 0.287(9)

# start Validation Reply Form
_vrf_PLAT342_ysbh_collect        
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ysdxf_collect
_database_code_depnum_ccdc_archive 'CCDC 2309582'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H56 Cu8 I8 N12, C12 H14 O3, 0.9[C4H8O]'
_chemical_formula_sum            'C119.60 H77.20 Cu8 I8 N12 O3.90'
_chemical_formula_weight         3268.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C400 H336 Cu32 I32 N112 O40 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.8699(3)
_cell_length_b                   21.8699(3)
_cell_length_c                   40.8331(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19530.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      64.7980
_cell_measurement_theta_min      4.3270
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    11.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            28723
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.647
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  18.00   0.50    1.00    --    0.00 -82.00  90.00   52
  2  ω      8.00  82.00   0.50    1.00    --    0.00  38.00-120.00  148
  3  ω     37.00 118.00   0.50    3.60    --   95.80 -15.00-120.00  162
  4  ω    149.00 184.00   0.50    3.60    --   95.80  30.00 -60.00   70
  5  ω     82.00 120.00   0.50    3.60    --   95.80  30.00 -60.00   76
  6  ω     80.00 135.00   0.50    3.60    --   95.80  77.00 120.00  110
  7  ω    128.00 185.00   0.50    3.60    --   95.80  82.00   0.00  114
  8  ω     89.00 115.00   0.50    3.60    --   95.80  82.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0636412000
_diffrn_orient_matrix_UB_12      0.0300088000
_diffrn_orient_matrix_UB_13      -0.0020975000
_diffrn_orient_matrix_UB_21      -0.0193044000
_diffrn_orient_matrix_UB_22      0.0332586000
_diffrn_orient_matrix_UB_23      -0.0315825000
_diffrn_orient_matrix_UB_31      -0.0233977000
_diffrn_orient_matrix_UB_32      0.0543283000
_diffrn_orient_matrix_UB_33      0.0205019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.672
_reflns_Friedel_fraction_max     0.617
_reflns_number_gt                8365
_reflns_number_total             15867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.092(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         15867
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2089
_refine_special_details          
;
A solvent mask was calculated and 139 electrons were 
found in a volume of 8926Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.9[C4H8O] per formula unit 
which account for 144 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.908(10)
 0.092(10)
2. 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
3. Restrained distances
 C2A-C1A
 1.45 with sigma of 0.01
 O2A-C3A = O2A-C2A
 1.41 with sigma of 0.01
 O1A-C2A
 1.21 with sigma of 0.01
 O2A-O1A
 2 with sigma of 0.02
 O1A-C1A
 2.4 with sigma of 0.02
 O2A-C1A
 2.54 with sigma of 0.01
 O2A-O1A
 2.54 with sigma of 0.01
 C3A-C2A
 2.54 with sigma of 0.01
 C1A-O1A
 2 with sigma of 0.01
 O2A-C3A \\sim O2A-C2A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C9A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C3A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1A) = Uanis(C2A)
5. Rigid body (RIGU) restrains
 O1A, O2A, O3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: O1A(0.5) O2A(0.5) O3A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
 C2A(0.5) C6A(0.5) C7A(0.5) H7A(0.5) C8A(0.5) C3A(0.5) C4A(0.5) H4A(0.5)
 C5A(0.5) H5A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10A(0.5)
 H10B(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) H12B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C7A(H7A), C4A(H4A), C5A(H5A),
  C11A(H11A)
7.c Fitted hexagon refined as free rotating group:
 C6A(C7A,C8A,C3A,C4A,C5A)
7.d X=CH2 refined with riding coordinates:
 C12A(H12A,H12B)
7.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.76037(5) 0.81511(5) 0.21117(3) 0.0974(4) Uani 1 1 d . . . . .
I2 I 0.78391(6) 0.02148(6) 0.21489(3) 0.1098(4) Uani 1 1 d . . . . .
I3 I 0.66572(6) 0.92260(6) 0.28956(3) 0.1083(4) Uani 1 1 d . . . . .
I4 I 0.37054(5) 0.39963(5) 0.79230(3) 0.0990(4) Uani 1 1 d . . . . .
Cu1 Cu 0.76056(12) 0.85235(11) 0.27235(6) 0.0957(7) Uani 1 1 d . . . . .
Cu2 Cu 0.77643(13) -0.02685(11) 0.27478(6) 0.1022(7) Uani 1 1 d . . . . .
Cu3 Cu 1.21173(12) 0.42615(12) 0.72897(6) 0.0989(7) Uani 1 1 d . . . . .
Cu4 Cu 0.33114(11) 0.40861(12) 0.73105(6) 0.1007(7) Uani 1 1 d . . . . .
N1 N 0.7514(7) 0.7818(7) 0.3022(4) 0.104(4) Uani 1 1 d . . . . .
N2 N 0.7745(6) 0.0426(7) 0.3067(4) 0.097(4) Uani 1 1 d . . . . .
N3 N 1.1440(7) 0.4319(7) 0.6959(4) 0.102(4) Uani 1 1 d . . . . .
N4 N 0.4027(7) 0.4126(9) 0.7009(4) 0.119(5) Uani 1 1 d . . . . .
N5 N 0.7695(6) 0.4169(6) 0.5182(3) 0.090(4) Uani 1 1 d . . . . .
N6 N 0.7699(6) 0.4166(6) 0.4850(3) 0.096(4) Uani 1 1 d . . . . .
C1 C 0.7395(9) 0.7247(9) 0.2936(5) 0.107(5) Uani 1 1 d . . . . .
H1 H 0.732427 0.717056 0.271021 0.128 Uiso 1 1 calc R U . . .
C2 C 0.7364(8) 0.6746(9) 0.3148(7) 0.124(7) Uani 1 1 d . . . . .
H2 H 0.730492 0.634622 0.306224 0.148 Uiso 1 1 calc R U . . .
C3 C 0.7419(9) 0.6835(11) 0.3488(6) 0.124(7) Uani 1 1 d . . . . .
C4 C 0.7535(11) 0.7431(10) 0.3571(5) 0.122(6) Uani 1 1 d . . . . .
H4 H 0.758617 0.751992 0.379719 0.147 Uiso 1 1 calc R U . . .
C5 C 0.7585(10) 0.7914(10) 0.3355(5) 0.122(7) Uani 1 1 d . . . . .
H5 H 0.766732 0.831329 0.343486 0.146 Uiso 1 1 calc R U . . .
C6 C 0.7457(10) 0.6352(9) 0.3718(5) 0.110(6) Uani 1 1 d . . . . .
C7 C 0.7467(9) 0.5988(10) 0.3898(5) 0.109(6) Uani 1 1 d . . . . .
C8 C 0.7513(8) 0.5463(9) 0.4154(4) 0.093(5) Uani 1 1 d . . . . .
C9 C 0.7520(8) 0.5671(9) 0.4478(6) 0.109(6) Uani 1 1 d . . . . .
H9 H 0.748748 0.609596 0.452223 0.131 Uiso 1 1 calc R U . . .
C10 C 0.7574(8) 0.5259(8) 0.4735(4) 0.096(5) Uani 1 1 d . . . . .
H10 H 0.758855 0.538875 0.495647 0.115 Uiso 1 1 calc R U . . .
C11 C 0.7606(7) 0.4662(8) 0.4651(4) 0.085(4) Uani 1 1 d . . . . .
C12 C 0.7601(7) 0.4465(8) 0.4319(4) 0.085(4) Uani 1 1 d . . . . .
C13 C 0.7548(6) 0.4891(7) 0.4078(4) 0.079(4) Uani 1 1 d . . . . .
H13 H 0.753690 0.476748 0.385494 0.095 Uiso 1 1 calc R U . . .
C14 C 0.7674(7) 0.3788(7) 0.4328(4) 0.080(4) Uani 1 1 d . . . . .
C15 C 0.7730(7) 0.3630(7) 0.4659(4) 0.079(4) Uani 1 1 d . . . . .
C16 C 0.7758(8) 0.3039(9) 0.4750(4) 0.094(5) Uani 1 1 d . . . . .
H16 H 0.776585 0.294239 0.497641 0.113 Uiso 1 1 calc R U . . .
C17 C 0.7776(9) 0.2570(8) 0.4526(5) 0.106(6) Uani 1 1 d . . . . .
H17 H 0.781089 0.215193 0.458727 0.127 Uiso 1 1 calc R U . . .
C18 C 0.7738(8) 0.2773(11) 0.4186(5) 0.112(6) Uani 1 1 d . . . . .
C19 C 0.7708(8) 0.3372(8) 0.4089(4) 0.097(5) Uani 1 1 d . . . . .
H19 H 0.771174 0.348521 0.386437 0.116 Uiso 1 1 calc R U . . .
C20 C 0.7748(9) 0.2223(9) 0.3960(5) 0.105(5) Uani 1 1 d . . . . .
C21 C 0.7731(9) 0.1849(8) 0.3744(5) 0.106(6) Uani 1 1 d . . . . .
C22 C 0.7716(8) 0.1388(7) 0.3528(5) 0.088(5) Uani 1 1 d . . . . .
C23 C 0.7676(8) 0.1474(8) 0.3192(5) 0.097(5) Uani 1 1 d . . . . .
H23 H 0.761761 0.187767 0.311238 0.116 Uiso 1 1 calc R U . . .
C24 C 0.7715(7) 0.1013(7) 0.2971(5) 0.092(5) Uani 1 1 d . . . . .
H24 H 0.772136 0.110676 0.274426 0.111 Uiso 1 1 calc R U . . .
C25 C 0.7768(8) 0.0316(9) 0.3384(4) 0.100(5) Uani 1 1 d . . . . .
H25 H 0.778402 -0.009444 0.346038 0.120 Uiso 1 1 calc R U . . .
C26 C 0.7768(8) 0.0800(10) 0.3612(5) 0.115(6) Uani 1 1 d . . . . .
H26 H 0.780829 0.070367 0.383736 0.138 Uiso 1 1 calc R U . . .
C27 C 1.1534(9) 0.4339(9) 0.6654(5) 0.104(6) Uani 1 1 d . . . . .
H27 H 1.194359 0.438667 0.658053 0.125 Uiso 1 1 calc R U . . .
C28 C 1.1079(10) 0.4296(9) 0.6419(5) 0.113(6) Uani 1 1 d . . . . .
H28 H 1.117943 0.428370 0.619261 0.135 Uiso 1 1 calc R U . . .
C29 C 1.0441(8) 0.4269(8) 0.6526(5) 0.104(5) Uani 1 1 d . . . . .
C30 C 1.0357(9) 0.4256(11) 0.6853(5) 0.127(7) Uani 1 1 d . . . . .
H30 H 0.995568 0.422243 0.694109 0.152 Uiso 1 1 calc R U . . .
C31 C 1.0856(9) 0.4291(11) 0.7062(5) 0.127(7) Uani 1 1 d . . . . .
H31 H 1.078157 0.429551 0.729123 0.153 Uiso 1 1 calc R U . . .
C32 C 0.9993(11) 0.4280(9) 0.6278(5) 0.117(6) Uani 1 1 d . . . . .
C33 C 0.9518(10) 0.4267(9) 0.6086(5) 0.107(6) Uani 1 1 d . . . . .
C34 C 0.9113(8) 0.4276(8) 0.5857(4) 0.088(5) Uani 1 1 d . . . . .
C35 C 0.9254(9) 0.4285(7) 0.5531(5) 0.098(5) Uani 1 1 d . . . . .
H35 H 0.967415 0.431142 0.547341 0.118 Uiso 1 1 calc R U . . .
C36 C 0.8823(9) 0.4259(8) 0.5272(5) 0.106(5) Uani 1 1 d . . . . .
H36 H 0.894098 0.426574 0.504805 0.128 Uiso 1 1 calc R U . . .
C37 C 0.8212(9) 0.4223(7) 0.5371(4) 0.091(5) Uani 1 1 d . . . . .
C38 C 0.8015(10) 0.4206(7) 0.5698(4) 0.094(5) Uani 1 1 d . . . . .
C39 C 0.8508(10) 0.4232(7) 0.5934(5) 0.103(6) Uani 1 1 d . . . . .
H39 H 0.840210 0.421679 0.615902 0.123 Uiso 1 1 calc R U . . .
C40 C 0.7372(7) 0.4152(7) 0.5702(3) 0.075(4) Uani 1 1 d . . . . .
C41 C 0.7167(8) 0.4134(7) 0.5390(4) 0.084(4) Uani 1 1 d . . . . .
C42 C 0.6590(10) 0.4083(8) 0.5300(5) 0.103(5) Uani 1 1 d . . . . .
H42 H 0.647862 0.405310 0.507543 0.123 Uiso 1 1 calc R U . . .
C43 C 0.6177(9) 0.4075(8) 0.5532(4) 0.100(5) Uani 1 1 d . . . . .
H43 H 0.576028 0.404981 0.546752 0.120 Uiso 1 1 calc R U . . .
C44 C 0.6301(8) 0.4099(8) 0.5858(5) 0.097(5) Uani 1 1 d . . . . .
C45 C 0.6931(10) 0.4153(7) 0.5945(4) 0.099(5) Uani 1 1 d . . . . .
H45 H 0.704741 0.418823 0.616862 0.119 Uiso 1 1 calc R U . . .
C46 C 0.5867(9) 0.4098(8) 0.6114(5) 0.102(5) Uani 1 1 d . . . . .
C47 C 0.5454(9) 0.4150(8) 0.6319(5) 0.106(5) Uani 1 1 d . . . . .
C48 C 0.5003(9) 0.4169(8) 0.6548(5) 0.095(5) Uani 1 1 d . . . . .
C49 C 0.4387(11) 0.4137(12) 0.6446(5) 0.142(8) Uani 1 1 d . . . . .
H49 H 0.428290 0.414131 0.622053 0.170 Uiso 1 1 calc R U . . .
C50 C 0.3916(9) 0.4099(11) 0.6696(6) 0.125(7) Uani 1 1 d . . . . .
H50 H 0.350363 0.405055 0.662768 0.151 Uiso 1 1 calc R U . . .
C51 C 0.4584(8) 0.4170(7) 0.7103(4) 0.091(4) Uani 1 1 d . . . . .
H51 H 0.465979 0.418360 0.733217 0.109 Uiso 1 1 calc R U . . .
C52 C 0.5094(9) 0.4200(8) 0.6891(5) 0.105(5) Uani 1 1 d . . . . .
H52 H 0.549454 0.424111 0.697756 0.125 Uiso 1 1 calc R U . . .
O1A O 0.5312(15) 0.8511(12) 0.5133(10) 0.197(6) Uani 0.5 1 d D U P . .
O2A O 0.4884(12) 0.7517(11) 0.5004(9) 0.183(5) Uani 0.5 1 d D U P . .
O3A O 0.5852(17) 0.7036(17) 0.4563(9) 0.170(5) Uani 0.5 1 d . U P . .
C1A C 0.4445(17) 0.8581(14) 0.4926(14) 0.189(6) Uani 0.5 1 d D U P . .
H1AA H 0.442841 0.892418 0.507979 0.284 Uiso 0.5 1 calc R U P . .
H1AB H 0.405175 0.836562 0.492680 0.284 Uiso 0.5 1 calc R U P . .
H1AC H 0.452873 0.873506 0.470502 0.284 Uiso 0.5 1 calc R U P . .
C2A C 0.4929(16) 0.8161(10) 0.5024(14) 0.189(6) Uani 0.5 1 d D U P . .
C6A C 0.6095(14) 0.6165(13) 0.5327(10) 0.161(5) Uani 0.5 1 d G U P . .
C7A C 0.6136(14) 0.6350(15) 0.5002(9) 0.165(5) Uani 0.5 1 d G U P . .
H7A H 0.642609 0.616285 0.486070 0.198 Uiso 0.5 1 calc R U P . .
C8A C 0.5754(17) 0.6807(15) 0.4884(7) 0.169(5) Uani 0.5 1 d G U P . .
C3A C 0.5330(14) 0.7080(11) 0.5092(10) 0.173(5) Uani 0.5 1 d DG U P . .
C4A C 0.5288(14) 0.6896(15) 0.5417(10) 0.168(5) Uani 0.5 1 d G U P . .
H4A H 0.499854 0.708256 0.555810 0.201 Uiso 0.5 1 calc R U P . .
C5A C 0.5671(17) 0.6438(16) 0.5534(7) 0.163(5) Uani 0.5 1 d G U P . .
H5A H 0.564202 0.631215 0.575650 0.196 Uiso 0.5 1 calc R U P . .
C9A C 0.616(2) 0.680(3) 0.4388(14) 0.170(6) Uani 0.5 1 d . U P . .
H9AA H 0.630822 0.641973 0.448376 0.255 Uiso 0.5 1 calc R U P . .
H9AB H 0.651339 0.707009 0.434166 0.255 Uiso 0.5 1 calc R U P . .
H9AC H 0.594307 0.671837 0.418414 0.255 Uiso 0.5 1 calc R U P . .
C10A C 0.654(2) 0.570(2) 0.5452(14) 0.157(5) Uani 0.5 1 d . U P . .
H10A H 0.632796 0.541784 0.560501 0.188 Uiso 0.5 1 calc R U P . .
H10B H 0.668790 0.544665 0.526481 0.188 Uiso 0.5 1 calc R U P . .
C11A C 0.702(2) 0.593(2) 0.5603(15) 0.153(6) Uani 0.5 1 d . U P . .
H11A H 0.722675 0.624028 0.548427 0.183 Uiso 0.5 1 calc R U P . .
C12A C 0.722(2) 0.582(2) 0.5843(14) 0.151(6) Uani 0.5 1 d . U P . .
H12A H 0.704322 0.551458 0.597691 0.182 Uiso 0.5 1 calc R U P . .
H12B H 0.757331 0.603636 0.591627 0.182 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.628(3) . ?
I1 Cu3 2.749(3) 5_454 ?
I1 Cu4 2.690(3) 5_554 ?
I2 Cu2 2.669(3) . ?
I2 Cu3 2.677(3) 5_444 ?
I2 Cu4 2.756(3) 5_544 ?
I3 Cu1 2.675(3) . ?
I3 Cu2 2.729(3) 1_565 ?
I3 Cu3 2.672(3) 5_454 ?
I4 Cu1 2.742(3) 5_445 ?
I4 Cu2 2.708(3) 5_455 ?
I4 Cu4 2.653(3) . ?
Cu1 Cu2 2.666(4) 1_565 ?
Cu1 Cu3 2.624(3) 5_454 ?
Cu1 Cu4 2.596(3) 5_554 ?
Cu1 N1 1.977(16) . ?
Cu2 Cu3 2.561(3) 5_444 ?
Cu2 Cu4 2.571(3) 5_544 ?
Cu2 N2 2.003(14) . ?
Cu3 Cu4 2.641(4) 1_655 ?
Cu3 N3 2.010(13) . ?
Cu4 N4 1.994(15) . ?
N1 C1 1.32(2) . ?
N1 C5 1.38(2) . ?
N2 C24 1.34(2) . ?
N2 C25 1.32(2) . ?
N3 C27 1.26(2) . ?
N3 C31 1.35(2) . ?
N4 C50 1.30(2) . ?
N4 C51 1.28(2) . ?
N5 N6 1.356(14) . ?
N5 C37 1.375(19) . ?
N5 C41 1.435(19) . ?
N6 C11 1.37(2) . ?
N6 C15 1.410(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.40(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.41(3) . ?
C3 C4 1.37(3) . ?
C3 C6 1.42(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.08(2) . ?
C7 C8 1.55(3) . ?
C8 C9 1.40(3) . ?
C8 C13 1.29(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.35(2) . ?
C11 C12 1.42(2) . ?
C12 C13 1.36(2) . ?
C12 C14 1.49(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(2) . ?
C14 C19 1.34(2) . ?
C15 C16 1.35(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.46(3) . ?
C18 C19 1.37(3) . ?
C18 C20 1.52(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.21(2) . ?
C21 C22 1.34(2) . ?
C22 C23 1.39(2) . ?
C22 C26 1.34(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.35(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.41(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.38(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.46(3) . ?
C29 C30 1.35(3) . ?
C29 C32 1.41(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.30(3) . ?
C33 C34 1.29(2) . ?
C34 C35 1.37(2) . ?
C34 C39 1.36(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.42(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.40(2) . ?
C37 C38 1.40(2) . ?
C38 C39 1.45(3) . ?
C38 C40 1.41(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(2) . ?
C40 C45 1.38(2) . ?
C41 C42 1.32(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.31(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.36(2) . ?
C44 C45 1.43(2) . ?
C44 C46 1.41(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.24(3) . ?
C47 C48 1.36(3) . ?
C48 C49 1.41(3) . ?
C48 C52 1.41(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.45(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.41(2) . ?
C52 H52 0.9500 . ?
O1A C2A 1.220(11) . ?
O2A C2A 1.414(10) . ?
O2A C3A 1.410(11) . ?
O3A C8A 1.42(4) . ?
O3A C9A 1.11(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.458(11) . ?
C6A C7A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A C10A 1.51(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.31(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.10(6) . ?
C12A H12A 0.9500 . ?
C12A H12B 0.9500 . ?

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
Cu1 I1 Cu3 58.36(7) . 5_454 ?
Cu1 I1 Cu4 58.43(8) . 5_554 ?
Cu4 I1 Cu3 58.08(8) 5_554 5_454 ?
Cu2 I2 Cu3 57.24(7) . 5_444 ?
Cu2 I2 Cu4 56.56(7) . 5_544 ?
Cu3 I2 Cu4 58.14(8) 5_444 5_544 ?
Cu1 I3 Cu2 59.12(8) . 1_565 ?
Cu3 I3 Cu1 58.76(7) 5_454 . ?
Cu3 I3 Cu2 56.60(7) 5_454 1_565 ?
Cu2 I4 Cu1 58.58(8) 5_455 5_445 ?
Cu4 I4 Cu1 57.51(7) . 5_445 ?
Cu4 I4 Cu2 57.32(7) . 5_455 ?
I1 Cu1 I3 115.25(10) . . ?
I1 Cu1 I4 113.63(10) . 5_554 ?
I1 Cu1 Cu2 110.05(10) . 1_565 ?
I3 Cu1 I4 112.68(9) . 5_554 ?
Cu2 Cu1 I3 61.45(9) 1_565 . ?
Cu2 Cu1 I4 60.08(8) 1_565 5_554 ?
Cu3 Cu1 I1 63.13(7) 5_454 . ?
Cu3 Cu1 I3 60.57(8) 5_454 . ?
Cu3 Cu1 I4 109.01(11) 5_454 5_554 ?
Cu3 Cu1 Cu2 57.91(10) 5_454 1_565 ?
Cu4 Cu1 I1 61.98(7) 5_554 . ?
Cu4 Cu1 I3 111.07(11) 5_554 . ?
Cu4 Cu1 I4 59.52(8) 5_554 5_554 ?
Cu4 Cu1 Cu2 58.49(10) 5_554 1_565 ?
Cu4 Cu1 Cu3 60.78(10) 5_554 5_454 ?
N1 Cu1 I1 110.2(5) . . ?
N1 Cu1 I3 102.0(4) . . ?
N1 Cu1 I4 101.5(5) . 5_554 ?
N1 Cu1 Cu2 139.8(5) . 1_565 ?
N1 Cu1 Cu3 148.8(5) . 5_454 ?
N1 Cu1 Cu4 146.2(4) . 5_554 ?
I2 Cu2 I3 114.67(10) . 1_545 ?
I2 Cu2 I4 115.51(11) . 5_544 ?
I4 Cu2 I3 112.04(10) 5_544 1_545 ?
Cu1 Cu2 I2 111.48(10) 1_545 . ?
Cu1 Cu2 I3 59.43(8) 1_545 1_545 ?
Cu1 Cu2 I4 61.34(8) 1_545 5_544 ?
Cu3 Cu2 I2 61.54(8) 5_444 . ?
Cu3 Cu2 I3 60.58(9) 5_444 1_545 ?
Cu3 Cu2 I4 112.00(11) 5_444 5_544 ?
Cu3 Cu2 Cu1 60.21(10) 5_444 1_545 ?
Cu3 Cu2 Cu4 61.93(10) 5_444 5_544 ?
Cu4 Cu2 I2 63.42(8) 5_544 . ?
Cu4 Cu2 I3 110.12(11) 5_544 1_545 ?
Cu4 Cu2 I4 60.26(9) 5_544 5_544 ?
Cu4 Cu2 Cu1 59.39(10) 5_544 1_545 ?
N2 Cu2 I2 107.3(5) . . ?
N2 Cu2 I3 98.3(4) . 1_545 ?
N2 Cu2 I4 107.1(4) . 5_544 ?
N2 Cu2 Cu1 140.6(5) . 1_545 ?
N2 Cu2 Cu3 140.2(4) . 5_444 ?
N2 Cu2 Cu4 151.5(4) . 5_544 ?
I2 Cu3 I1 113.77(10) 5 5_545 ?
I3 Cu3 I1 111.40(10) 5_545 5_545 ?
I3 Cu3 I2 116.31(10) 5_545 5 ?
Cu1 Cu3 I1 58.51(8) 5_545 5_545 ?
Cu1 Cu3 I2 112.58(11) 5_545 5 ?
Cu1 Cu3 I3 60.67(7) 5_545 5_545 ?
Cu1 Cu3 Cu4 59.10(10) 5_545 1_655 ?
Cu2 Cu3 I1 109.51(11) 5 5_545 ?
Cu2 Cu3 I2 61.21(9) 5 5 ?
Cu2 Cu3 I3 62.82(8) 5 5_545 ?
Cu2 Cu3 Cu1 61.89(10) 5 5_545 ?
Cu2 Cu3 Cu4 59.23(10) 5 1_655 ?
Cu4 Cu3 I1 59.84(8) 1_655 5_545 ?
Cu4 Cu3 I2 62.42(9) 1_655 5 ?
Cu4 Cu3 I3 109.77(10) 1_655 5_545 ?
N3 Cu3 I1 99.3(4) . 5_545 ?
N3 Cu3 I2 104.0(5) . 5 ?
N3 Cu3 I3 110.3(5) . 5_545 ?
N3 Cu3 Cu1 142.4(5) . 5_545 ?
N3 Cu3 Cu2 150.9(5) . 5 ?
N3 Cu3 Cu4 139.5(5) . 1_655 ?
I1 Cu4 I2 113.14(10) 5_445 5_455 ?
I4 Cu4 I1 114.53(10) . 5_445 ?
I4 Cu4 I2 114.44(10) . 5_455 ?
Cu1 Cu4 I1 59.58(8) 5_445 5_445 ?
Cu1 Cu4 I2 110.92(11) 5_445 5_455 ?
Cu1 Cu4 I4 62.97(8) 5_445 . ?
Cu1 Cu4 Cu3 60.12(10) 5_445 1_455 ?
Cu2 Cu4 I1 111.05(11) 5_455 5_445 ?
Cu2 Cu4 I2 60.02(8) 5_455 5_455 ?
Cu2 Cu4 I4 62.42(8) 5_455 . ?
Cu2 Cu4 Cu1 62.12(10) 5_455 5_445 ?
Cu2 Cu4 Cu3 58.84(10) 5_455 1_455 ?
Cu3 Cu4 I1 62.08(8) 1_455 5_445 ?
Cu3 Cu4 I2 59.44(8) 1_455 5_455 ?
Cu3 Cu4 I4 111.25(10) 1_455 . ?
N4 Cu4 I1 107.4(6) . 5_445 ?
N4 Cu4 I2 96.2(5) . 5_455 ?
N4 Cu4 I4 109.3(5) . . ?
N4 Cu4 Cu1 152.7(6) . 5_445 ?
N4 Cu4 Cu2 140.4(6) . 5_455 ?
N4 Cu4 Cu3 138.6(5) . 1_455 ?
C1 N1 Cu1 126.3(14) . . ?
C1 N1 C5 115.2(17) . . ?
C5 N1 Cu1 118.5(14) . . ?
C24 N2 Cu2 122.4(13) . . ?
C25 N2 Cu2 120.0(13) . . ?
C25 N2 C24 117.6(16) . . ?
C27 N3 Cu3 123.0(14) . . ?
C27 N3 C31 117.8(16) . . ?
C31 N3 Cu3 119.0(14) . . ?
C50 N4 Cu4 117.2(14) . . ?
C51 N4 Cu4 124.3(13) . . ?
C51 N4 C50 118.5(16) . . ?
N6 N5 C37 123.7(14) . . ?
N6 N5 C41 126.7(13) . . ?
C37 N5 C41 109.6(14) . . ?
N5 N6 C11 126.1(13) . . ?
N5 N6 C15 123.9(13) . . ?
C11 N6 C15 109.7(14) . . ?
N1 C1 H1 117.1 . . ?
N1 C1 C2 126(2) . . ?
C2 C1 H1 117.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 120(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 124(2) . . ?
C4 C3 C2 113(2) . . ?
C4 C3 C6 122(2) . . ?
C3 C4 H4 117.2 . . ?
C3 C4 C5 126(2) . . ?
C5 C4 H4 117.2 . . ?
N1 C5 H5 119.9 . . ?
C4 C5 N1 120(2) . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C3 178(3) . . ?
C6 C7 C8 177(2) . . ?
C9 C8 C7 113.2(17) . . ?
C13 C8 C7 124.0(17) . . ?
C13 C8 C9 122.7(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(18) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 121.9 . . ?
C11 C10 C9 116.1(16) . . ?
C11 C10 H10 121.9 . . ?
N6 C11 C12 109.0(15) . . ?
C10 C11 N6 128.4(15) . . ?
C10 C11 C12 122.3(15) . . ?
C11 C12 C14 106.2(14) . . ?
C13 C12 C11 118.8(16) . . ?
C13 C12 C14 135.0(16) . . ?
C8 C13 C12 119.7(16) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C12 106.1(13) . . ?
C19 C14 C12 131.8(15) . . ?
C19 C14 C15 122.1(15) . . ?
C14 C15 N6 108.9(14) . . ?
C16 C15 N6 130.5(15) . . ?
C16 C15 C14 120.4(15) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(17) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 123.1 . . ?
C16 C17 C18 113.7(17) . . ?
C18 C17 H17 123.1 . . ?
C17 C18 C20 109.7(19) . . ?
C19 C18 C17 124.7(17) . . ?
C19 C18 C20 125.6(19) . . ?
C14 C19 C18 116.3(17) . . ?
C14 C19 H19 121.9 . . ?
C18 C19 H19 121.9 . . ?
C21 C20 C18 170(2) . . ?
C20 C21 C22 174(2) . . ?
C21 C22 C23 123.5(16) . . ?
C26 C22 C21 123.5(19) . . ?
C26 C22 C23 112.9(16) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.6(16) . . ?
C24 C23 H23 118.2 . . ?
N2 C24 C23 121.3(18) . . ?
N2 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N2 C25 H25 119.7 . . ?
N2 C25 C26 120.6(18) . . ?
C26 C25 H25 119.7 . . ?
C22 C26 C25 123.7(19) . . ?
C22 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N3 C27 H27 117.9 . . ?
N3 C27 C28 124.2(19) . . ?
C28 C27 H27 117.9 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(18) . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 115.2(18) . . ?
C30 C29 C32 128.1(19) . . ?
C32 C29 C28 116.6(19) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120(2) . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 124(2) . . ?
N3 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
C33 C32 C29 171(2) . . ?
C34 C33 C32 170(2) . . ?
C33 C34 C35 123.5(19) . . ?
C33 C34 C39 120.0(19) . . ?
C39 C34 C35 116.4(17) . . ?
C34 C35 H35 117.4 . . ?
C34 C35 C36 125.2(18) . . ?
C36 C35 H35 117.4 . . ?
C35 C36 H36 122.5 . . ?
C37 C36 C35 114.9(18) . . ?
C37 C36 H36 122.5 . . ?
N5 C37 C36 129.0(16) . . ?
N5 C37 C38 106.2(17) . . ?
C36 C37 C38 124.8(17) . . ?
C37 C38 C39 113.7(18) . . ?
C37 C38 C40 108.6(15) . . ?
C40 C38 C39 137.6(15) . . ?
C34 C39 C38 125.0(18) . . ?
C34 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
C41 C40 C38 108.8(13) . . ?
C41 C40 C45 116.5(15) . . ?
C45 C40 C38 134.6(15) . . ?
C40 C41 N5 106.8(14) . . ?
C42 C41 N5 127.5(16) . . ?
C42 C41 C40 125.7(15) . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.3(18) . . ?
C43 C42 H42 121.3 . . ?
C42 C43 H43 117.6 . . ?
C42 C43 C44 124.8(19) . . ?
C44 C43 H43 117.6 . . ?
C43 C44 C45 116.0(17) . . ?
C43 C44 C46 126.3(17) . . ?
C46 C44 C45 117.7(17) . . ?
C40 C45 C44 119.6(16) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C44 173(2) . . ?
C46 C47 C48 176(2) . . ?
C47 C48 C49 119.3(19) . . ?
C47 C48 C52 125.4(18) . . ?
C49 C48 C52 115.3(18) . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C50 118.2(19) . . ?
C50 C49 H49 120.9 . . ?
N4 C50 C49 123.6(19) . . ?
N4 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
N4 C51 H51 117.7 . . ?
N4 C51 C52 124.6(17) . . ?
C52 C51 H51 117.7 . . ?
C48 C52 H52 120.2 . . ?
C51 C52 C48 119.6(17) . . ?
C51 C52 H52 120.2 . . ?
C3A O2A C2A 127.7(15) . . ?
C9A O3A C8A 122(5) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
O1A C2A O2A 134.0(13) . . ?
O1A C2A C1A 101.7(9) . . ?
O2A C2A C1A 124.2(12) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C10A 118(3) . . ?
C5A C6A C10A 121(3) . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A O3A 119(3) . . ?
C7A C8A C3A 120.0 . . ?
C3A C8A O3A 121(3) . . ?
C8A C3A O2A 127(3) . . ?
C4A C3A O2A 113(3) . . ?
C4A C3A C8A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
O3A C9A H9AA 109.5 . . ?
O3A C9A H9AB 109.5 . . ?
O3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A H10A 108.7 . . ?
C6A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C11A C10A C6A 114(4) . . ?
C11A C10A H10A 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C10A C11A H11A 114.6 . . ?
C12A C11A C10A 131(7) . . ?
C12A C11A H11A 114.6 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A H12B 120.0 . . ?
H12A C12A H12B 120.0 . . ?

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 N1 C1 C2 176.4(15) . . . . ?
Cu1 N1 C5 C4 -178.8(16) . . . . ?
Cu2 N2 C24 C23 177.1(13) . . . . ?
Cu2 N2 C25 C26 178.6(13) . . . . ?
Cu3 N3 C27 C28 171.0(15) . . . . ?
Cu3 N3 C31 C30 -172.4(18) . . . . ?
Cu4 N4 C50 C49 178.4(18) . . . . ?
Cu4 N4 C51 C52 -179.8(14) . . . . ?
N1 C1 C2 C3 5(3) . . . . ?
N2 C25 C26 C22 3(3) . . . . ?
N3 C27 C28 C29 5(3) . . . . ?
N4 C51 C52 C48 -1(3) . . . . ?
N5 N6 C11 C10 10(3) . . . . ?
N5 N6 C11 C12 -175.7(14) . . . . ?
N5 N6 C15 C14 175.1(14) . . . . ?
N5 N6 C15 C16 0(3) . . . . ?
N5 C37 C38 C39 177.5(13) . . . . ?
N5 C37 C38 C40 -1.0(18) . . . . ?
N5 C41 C42 C43 -178.2(16) . . . . ?
N6 N5 C37 C36 -3(3) . . . . ?
N6 N5 C37 C38 -180.0(13) . . . . ?
N6 N5 C41 C40 -179.9(14) . . . . ?
N6 N5 C41 C42 1(3) . . . . ?
N6 C11 C12 C13 -176.4(14) . . . . ?
N6 C11 C12 C14 2.4(17) . . . . ?
N6 C15 C16 C17 179.0(17) . . . . ?
C1 N1 C5 C4 1(3) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C1 C2 C3 C6 -173.2(19) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 N1 0(4) . . . . ?
C5 N1 C1 C2 -3(3) . . . . ?
C6 C3 C4 C5 171(2) . . . . ?
C7 C8 C9 C10 -178.5(16) . . . . ?
C7 C8 C13 C12 178.5(16) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C8 C13 C12 -1(3) . . . . ?
C9 C10 C11 N6 175.4(16) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C10 C11 C12 C14 177.3(15) . . . . ?
C11 N6 C15 C14 1.9(17) . . . . ?
C11 N6 C15 C16 -173.1(17) . . . . ?
C11 C12 C13 C8 1(2) . . . . ?
C11 C12 C14 C15 -1.2(17) . . . . ?
C11 C12 C14 C19 -178.9(17) . . . . ?
C12 C14 C15 N6 -0.4(17) . . . . ?
C12 C14 C15 C16 175.2(14) . . . . ?
C12 C14 C19 C18 -176.2(16) . . . . ?
C13 C8 C9 C10 1(3) . . . . ?
C13 C12 C14 C15 177.4(17) . . . . ?
C13 C12 C14 C19 0(3) . . . . ?
C14 C12 C13 C8 -177.4(16) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C15 N6 C11 C10 -177.1(18) . . . . ?
C15 N6 C11 C12 -2.7(17) . . . . ?
C15 C14 C19 C18 7(3) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C16 C17 C18 C20 -178.8(16) . . . . ?
C17 C18 C19 C14 -4(3) . . . . ?
C19 C14 C15 N6 177.6(15) . . . . ?
C19 C14 C15 C16 -7(2) . . . . ?
C20 C18 C19 C14 176.8(17) . . . . ?
C21 C22 C23 C24 173.9(18) . . . . ?
C21 C22 C26 C25 -178.3(18) . . . . ?
C22 C23 C24 N2 6(3) . . . . ?
C23 C22 C26 C25 -2(3) . . . . ?
C24 N2 C25 C26 -1(2) . . . . ?
C25 N2 C24 C23 -4(2) . . . . ?
C26 C22 C23 C24 -3(3) . . . . ?
C27 N3 C31 C30 3(3) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C27 C28 C29 C32 174.6(18) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
C29 C30 C31 N3 -2(4) . . . . ?
C31 N3 C27 C28 -4(3) . . . . ?
C32 C29 C30 C31 -175(2) . . . . ?
C33 C34 C35 C36 176.0(18) . . . . ?
C33 C34 C39 C38 -176.7(17) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C35 C34 C39 C38 -1(2) . . . . ?
C35 C36 C37 N5 -177.3(16) . . . . ?
C35 C36 C37 C38 -1(3) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C36 C37 C38 C40 -178.4(16) . . . . ?
C37 N5 N6 C11 -95(2) . . . . ?
C37 N5 N6 C15 93(2) . . . . ?
C37 N5 C41 C40 -1.5(17) . . . . ?
C37 N5 C41 C42 179.6(18) . . . . ?
C37 C38 C39 C34 1(2) . . . . ?
C37 C38 C40 C41 0(2) . . . . ?
C37 C38 C40 C45 -175.2(17) . . . . ?
C38 C40 C41 N5 0.8(18) . . . . ?
C38 C40 C41 C42 179.7(17) . . . . ?
C38 C40 C45 C44 178.6(17) . . . . ?
C39 C34 C35 C36 1(3) . . . . ?
C39 C38 C40 C41 -177.9(18) . . . . ?
C39 C38 C40 C45 7(4) . . . . ?
C40 C38 C39 C34 178.7(18) . . . . ?
C40 C41 C42 C43 3(3) . . . . ?
C41 N5 N6 C11 83(2) . . . . ?
C41 N5 N6 C15 -89(2) . . . . ?
C41 N5 C37 C36 178.7(18) . . . . ?
C41 N5 C37 C38 1.5(17) . . . . ?
C41 C40 C45 C44 4(2) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
C42 C43 C44 C45 2(3) . . . . ?
C42 C43 C44 C46 179.3(18) . . . . ?
C43 C44 C45 C40 -2(2) . . . . ?
C45 C40 C41 N5 177.1(13) . . . . ?
C45 C40 C41 C42 -4(3) . . . . ?
C46 C44 C45 C40 179.6(16) . . . . ?
C47 C48 C49 C50 174(2) . . . . ?
C47 C48 C52 C51 -175.1(17) . . . . ?
C48 C49 C50 N4 4(4) . . . . ?
C49 C48 C52 C51 3(3) . . . . ?
C50 N4 C51 C52 1(3) . . . . ?
C51 N4 C50 C49 -2(4) . . . . ?
C52 C48 C49 C50 -4(3) . . . . ?
O2A C3A C4A C5A 176(2) . . . . ?
O3A C8A C3A O2A 12(4) . . . . ?
O3A C8A C3A C4A -173(3) . . . . ?
C2A O2A C3A C8A -95(5) . . . . ?
C2A O2A C3A C4A 90(5) . . . . ?
C6A C7A C8A O3A 173(3) . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C6A C10A C11A C12A 129(7) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C7A C6A C10A C11A 96(5) . . . . ?
C7A C8A C3A O2A -175(3) . . . . ?
C7A C8A C3A C4A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C3A O2A C2A O1A -6(11) . . . . ?
C3A O2A C2A C1A 180(5) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C5A C6A C10A C11A -80(5) . . . . ?
C9A O3A C8A C7A 12(6) . . . . ?
C9A O3A C8A C3A -175(5) . . . . ?
C10A C6A C7A C8A -176(3) . . . . ?
C10A C6A C5A C4A 176(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.480 -0.615 -0.920 8925.7 138.7 '3.6 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.053
_oxdiff_exptl_absorpt_empirical_full_min 0.666
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.908(10)
2 0.092(10)


# start Validation Reply Form
_vrf_PLAT342_ysdxf_collect       
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_eb-+ysbhz
_database_code_depnum_ccdc_archive 'CCDC 2309581'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, C12 H23 O2, 13.5[C4H8O]'
_chemical_formula_sum            'C118 H159 Cu4 I4 N6 O15.50'
_chemical_formula_weight         2671.26
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   22.1489(5)
_cell_length_b                   22.1489(5)
_cell_length_c                   40.3009(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19770.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8962
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      61.4260
_cell_measurement_theta_min      2.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45110
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.077
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 116.00   0.50    3.00    --   42.30  77.00 -30.00   52
  2  ω     94.00 131.00   0.50    3.00    --   42.30  77.00 -60.00   74
  3  ω     85.00 131.00   0.50    3.00    --   42.30  77.00 -90.00   92
  4  ω     96.00 132.00   0.50    3.00    --   42.30  77.00  60.00   72
  5  ω     93.00 119.00   0.50    3.00    --   42.30  77.00-150.00   52
  6  ω     92.00 131.00   0.50    3.00    --   42.30  77.00  90.00   78
  7  ω     80.00 131.00   0.50    3.00    --   42.30  77.00-120.00  102
  8  ω     80.00 105.00   0.50    3.00    --   42.30  77.00 150.00   50
  9  ω     92.00 131.00   0.50    3.00    --   42.30  77.00 120.00   78
 10  ω     21.00  46.00   0.50    4.00    --  101.60 -50.00-180.00   50
 11  ω     55.00 150.00   0.50    4.00    --  101.60  38.00-180.00  190
 12  ω     13.00  53.00   0.50    4.00    --  101.60 -63.00-120.00   80
 13  ω     93.00 187.00   0.50    4.00    --  101.60  50.00-120.00  188
 14  ω     58.00  84.00   0.50    4.00    --  101.60 -50.00-180.00   52
 15  ω     97.00 191.00   0.50    4.00    --  101.60  77.00  60.00  188
 16  ω     87.00 186.00   0.50    4.00    --  101.60  82.00 -90.00  198
 17  ω     79.00 111.00   0.50    4.00    --  101.60  50.00 -90.00   64
 18  ω    134.00 162.50   0.50    4.00    --  101.60  38.00 -30.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242759000
_diffrn_orient_matrix_UB_12      -0.0136622000
_diffrn_orient_matrix_UB_13      0.0350821000
_diffrn_orient_matrix_UB_21      0.0464234000
_diffrn_orient_matrix_UB_22      0.0440719000
_diffrn_orient_matrix_UB_23      0.0147758000
_diffrn_orient_matrix_UB_31      -0.0457935000
_diffrn_orient_matrix_UB_32      0.0520092000
_diffrn_orient_matrix_UB_33      -0.0035210000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                9674
_reflns_number_total             18611
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.277(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         18611
_refine_ls_number_restraints     715
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1013P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          
;
A solvent mask was calculated and 4322 electrons were 
found in a volume of 8940Å³ in 1 void per unit cell. 
This is consistent with the presence of 
13.5[C4H8O] per formula unit 
which account for 4320 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.723(9)
 0.277(9)
2. 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
3. Restrained distances
 C9A-C8A
 1.54 with sigma of 0.01
 C8A-C10A
 1.54 with sigma of 0.01
 C5A-C4A = C6A-C5A = C7A-C6A = C7A-C2A = C3A-C2A = C4A-C3A = C8A-C5A = C9A-C8A
 = C8A-C10A = C2A-C1A = C12A-C11A
 1.53 with sigma of 0.02
 C5A-C7A
 2.5 with sigma of 0.02
 C4A-C2A
 2.5 with sigma of 0.02
 C6A-C4A
 2.5 with sigma of 0.02
 C5A-C3A
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C9A, O1A, C4A, C11A, C3A, C5A, O2A, C12A, C2A, C6A, C8A, C1A, C7A, C10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C31, I1, Cu1, N6, C1, C5, C2, C4, C3, C6, C7, C8, C9, C13, C10, C12, C11, C14,
  N4, C15, C19, N3, C16, C18, C37, C41, C17, C20, C38, C36, C40, C42, C21, C39,
 C35, C45, C43, C22, C34, C44, C23, C26, C33, C46, C24, C25, C32, C47, C29, C48,
  C28, C30, C49, C52, C27, C50, C51, N1, N2, Cu3, Cu4, I3, I2, I4, Cu2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
6.a Ternary CH refined with riding coordinates:
 C2A(H2A), C4A(H4A), C5A(H5A), C8A(H8A), C11A(H11A)
6.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB)
6.c Me refined with riding coordinates:
 C9A(H9AA,H9AB,H9AC)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52)
6.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C10A(H10A,H10B,H10C), C12A(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.40418(5) 0.62692(5) 0.21171(3) 0.0921(4) Uani 1 1 d . . . . .
I2 I 0.81981(5) 0.23691(5) 0.79416(3) 0.0916(4) Uani 1 1 d . . . . .
I3 I 0.02292(5) 0.21717(6) 0.78983(3) 0.0937(4) Uani 1 1 d . . . . .
I4 I 0.92072(6) 0.32802(6) 0.71181(3) 0.0964(4) Uani 1 1 d . . . . .
Cu1 Cu 0.41314(12) 0.66778(12) 0.27117(6) 0.0925(7) Uani 1 1 d . . . . .
Cu2 Cu 0.92643(13) 0.28651(12) 0.77135(7) 0.0942(7) Uani 1 1 d . . . . .
Cu3 Cu -0.02425(12) 0.22106(12) 0.72602(7) 0.0918(7) Uani 1 1 d . . . . .
Cu4 Cu 0.85443(12) 0.23388(13) 0.72890(6) 0.0924(7) Uani 1 1 d . . . . .
N3 N 0.4174(7) 0.2260(7) 0.5153(4) 0.095(4) Uani 1 1 d . . . . .
N4 N 0.4205(6) 0.2264(6) 0.4822(3) 0.083(3) Uani 1 1 d . . . . .
N6 N 0.4159(7) 0.5997(7) 0.3005(4) 0.098(4) Uani 1 1 d . . . . .
N5 N 0.4309(5) -0.1469(7) 0.3016(4) 0.086(4) Uani 1 1 d . . . . .
N1 N 0.0463(7) 0.2227(7) 0.6941(4) 0.099(4) Uani 1 1 d . . . . .
N2 N 0.7811(7) 0.2342(8) 0.6993(4) 0.103(4) Uani 1 1 d . . . . .
C1 C 0.4178(8) 0.5418(8) 0.2906(5) 0.092(4) Uani 1 1 d . . . . .
H1 H 0.418758 0.534164 0.267389 0.110 Uiso 1 1 calc R U . . .
C2 C 0.4185(9) 0.4910(9) 0.3124(5) 0.100(5) Uani 1 1 d . . . . .
H2 H 0.419181 0.451304 0.303431 0.120 Uiso 1 1 calc R U . . .
C3 C 0.4183(10) 0.4993(9) 0.3477(5) 0.102(5) Uani 1 1 d . . . . .
C4 C 0.4204(11) 0.5592(9) 0.3586(6) 0.117(6) Uani 1 1 d . . . . .
H4 H 0.428093 0.567399 0.381365 0.140 Uiso 1 1 calc R U . . .
C5 C 0.4109(9) 0.6104(9) 0.3352(5) 0.094(5) Uani 1 1 d . . . . .
H5 H 0.401628 0.649607 0.343356 0.113 Uiso 1 1 calc R U . . .
C6 C 0.4169(10) 0.4548(9) 0.3693(5) 0.105(6) Uani 1 1 d . . . . .
C7 C 0.4156(9) 0.4105(8) 0.3874(5) 0.098(5) Uani 1 1 d . . . . .
C8 C 0.4177(8) 0.3624(8) 0.4124(5) 0.089(4) Uani 1 1 d . . . . .
C9 C 0.4124(9) 0.3783(9) 0.4464(5) 0.104(5) Uani 1 1 d . . . . .
H9 H 0.406923 0.419870 0.451324 0.125 Uiso 1 1 calc R U . . .
C10 C 0.4144(11) 0.3381(9) 0.4737(6) 0.118(7) Uani 1 1 d . . . . .
H10 H 0.410097 0.349145 0.496336 0.141 Uiso 1 1 calc R U . . .
C11 C 0.4236(10) 0.2803(9) 0.4619(5) 0.105(6) Uani 1 1 d . . . . .
C12 C 0.4236(7) 0.2592(8) 0.4287(4) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.4229(9) 0.3030(8) 0.4025(5) 0.097(5) Uani 1 1 d . . . . .
H13 H 0.425846 0.291812 0.379807 0.117 Uiso 1 1 calc R U . . .
C14 C 0.4301(7) 0.1928(7) 0.4284(4) 0.075(3) Uani 1 1 d . . . . .
C15 C 0.4248(7) 0.1748(8) 0.4627(4) 0.082(4) Uani 1 1 d . . . . .
C16 C 0.4258(8) 0.1164(8) 0.4708(5) 0.094(4) Uani 1 1 d . . . . .
H16 H 0.424917 0.104495 0.493481 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4283(8) 0.0733(9) 0.4458(5) 0.091(4) Uani 1 1 d . . . . .
H17 H 0.424789 0.031652 0.451067 0.110 Uiso 1 1 calc R U . . .
C18 C 0.4361(9) 0.0916(9) 0.4121(5) 0.097(4) Uani 1 1 d . . . . .
C19 C 0.4334(8) 0.1542(8) 0.4023(5) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.433959 0.167038 0.379820 0.108 Uiso 1 1 calc R U . . .
C20 C 0.4331(9) 0.0428(9) 0.3892(5) 0.098(5) Uani 1 1 d . . . . .
C21 C 0.4307(7) 0.0030(9) 0.3698(6) 0.102(6) Uani 1 1 d . . . . .
C22 C 0.4255(9) -0.0495(9) 0.3470(5) 0.100(5) Uani 1 1 d . . . . .
C23 C 0.4314(8) -0.0426(9) 0.3147(5) 0.098(5) Uani 1 1 d . . . . .
H23 H 0.431623 -0.002433 0.306380 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4374(8) -0.0904(9) 0.2910(5) 0.097(5) Uani 1 1 d . . . . .
H24 H 0.445878 -0.082017 0.268372 0.117 Uiso 1 1 calc R U . . .
C25 C 0.4302(9) -0.1533(9) 0.3348(5) 0.100(6) Uani 1 1 d . . . . .
H25 H 0.430272 -0.192841 0.343838 0.120 Uiso 1 1 calc R U . . .
C26 C 0.4294(9) -0.1047(9) 0.3561(5) 0.096(5) Uani 1 1 d . . . . .
H26 H 0.432028 -0.112778 0.379166 0.115 Uiso 1 1 calc R U . . .
C27 C 0.0384(10) 0.2204(11) 0.6602(5) 0.118(7) Uani 1 1 d . . . . .
H27 H -0.002133 0.219553 0.652541 0.142 Uiso 1 1 calc R U . . .
C28 C 0.0824(8) 0.2191(8) 0.6361(5) 0.093(4) Uani 1 1 d . . . . .
H28 H 0.073151 0.217107 0.613059 0.111 Uiso 1 1 calc R U . . .
C29 C 0.1421(8) 0.2209(7) 0.6480(4) 0.081(4) Uani 1 1 d . . . . .
C30 C 0.1520(8) 0.2305(9) 0.6825(4) 0.095(5) Uani 1 1 d . . . . .
H30 H 0.191647 0.238375 0.690400 0.115 Uiso 1 1 calc R U . . .
C31 C 0.1058(7) 0.2286(8) 0.7040(4) 0.087(4) Uani 1 1 d . . . . .
H31 H 0.114312 0.231472 0.727026 0.104 Uiso 1 1 calc R U . . .
C32 C 0.1910(8) 0.2222(9) 0.6252(4) 0.089(5) Uani 1 1 d . . . . .
C33 C 0.2300(11) 0.2172(12) 0.6065(5) 0.124(8) Uani 1 1 d . . . . .
C34 C 0.2777(9) 0.2199(11) 0.5804(5) 0.104(6) Uani 1 1 d . . . . .
C35 C 0.2589(10) 0.2213(10) 0.5459(5) 0.108(6) Uani 1 1 d . . . . .
H35 H 0.217530 0.220977 0.539623 0.130 Uiso 1 1 calc R U . . .
C36 C 0.3068(9) 0.2232(9) 0.5220(5) 0.108(5) Uani 1 1 d . . . . .
H36 H 0.299303 0.226353 0.498886 0.129 Uiso 1 1 calc R U . . .
C37 C 0.3670(9) 0.2200(8) 0.5353(4) 0.090(4) Uani 1 1 d . . . . .
C38 C 0.3815(9) 0.2258(9) 0.5660(4) 0.092(4) Uani 1 1 d . . . . .
C39 C 0.3379(8) 0.2210(8) 0.5918(4) 0.084(4) Uani 1 1 d . . . . .
H39 H 0.348376 0.218676 0.614575 0.101 Uiso 1 1 calc R U . . .
C40 C 0.4486(9) 0.2291(8) 0.5691(4) 0.085(4) Uani 1 1 d . . . . .
C41 C 0.4656(8) 0.2311(8) 0.5363(4) 0.084(4) Uani 1 1 d . . . . .
C42 C 0.5273(9) 0.2396(9) 0.5270(5) 0.097(5) Uani 1 1 d . . . . .
H42 H 0.538699 0.245132 0.504464 0.117 Uiso 1 1 calc R U . . .
C43 C 0.5672(10) 0.2393(9) 0.5507(5) 0.105(5) Uani 1 1 d . . . . .
H43 H 0.608435 0.243233 0.544675 0.126 Uiso 1 1 calc R U . . .
C44 C 0.5526(9) 0.2331(8) 0.5870(5) 0.088(4) Uani 1 1 d . . . . .
C45 C 0.4883(9) 0.2341(9) 0.5955(5) 0.103(5) Uani 1 1 d . . . . .
H45 H 0.474687 0.237917 0.617799 0.124 Uiso 1 1 calc R U . . .
C46 C 0.5951(12) 0.2332(11) 0.6099(7) 0.132(8) Uani 1 1 d . . . . .
C47 C 0.6326(8) 0.2377(10) 0.6313(4) 0.103(6) Uani 1 1 d . . . . .
C48 C 0.6826(7) 0.2420(8) 0.6549(5) 0.084(4) Uani 1 1 d . . . . .
C49 C 0.7410(8) 0.2297(10) 0.6419(5) 0.106(6) Uani 1 1 d . . . . .
H49 H 0.749488 0.220268 0.619347 0.127 Uiso 1 1 calc R U . . .
C50 C 0.7831(9) 0.2334(12) 0.6665(5) 0.118(8) Uani 1 1 d . . . . .
H50 H 0.823073 0.236102 0.658102 0.142 Uiso 1 1 calc R U . . .
C51 C 0.7189(9) 0.2325(11) 0.7092(6) 0.124(6) Uani 1 1 d . . . . .
H51 H 0.709199 0.224846 0.731820 0.149 Uiso 1 1 calc R U . . .
C52 C 0.6738(8) 0.2416(10) 0.6872(5) 0.106(6) Uani 1 1 d . . . . .
H52 H 0.634067 0.247936 0.695420 0.127 Uiso 1 1 calc R U . . .
O1A O 0.0342(9) 0.1751(8) 0.5321(6) 0.167(6) Uani 1 1 d . U . . .
O2A O 0.1182(11) 0.2165(14) 0.5054(8) 0.245(11) Uani 1 1 d . U . . .
C1A C -0.0757(15) 0.2461(18) 0.4272(8) 0.207(13) Uani 1 1 d D U . . .
H1AA H -0.114574 0.266591 0.424558 0.311 Uiso 1 1 calc R U . . .
H1AB H -0.081341 0.202434 0.424727 0.311 Uiso 1 1 calc R U . . .
H1AC H -0.047514 0.260516 0.410157 0.311 Uiso 1 1 calc R U . . .
C2A C -0.0499(13) 0.2597(14) 0.4616(6) 0.173(8) Uani 1 1 d D U . . .
H2A H -0.026981 0.298495 0.460060 0.208 Uiso 1 1 calc R U . . .
C3A C -0.0086(12) 0.2132(12) 0.4783(6) 0.161(8) Uani 1 1 d D U . . .
H3AA H -0.026440 0.172371 0.476063 0.193 Uiso 1 1 calc R U . . .
H3AB H 0.031257 0.213044 0.467186 0.193 Uiso 1 1 calc R U . . .
C4A C -0.0011(10) 0.2286(12) 0.5143(6) 0.150(6) Uani 1 1 d D U . . .
H4A H 0.024170 0.265843 0.515866 0.180 Uiso 1 1 calc R U . . .
C5A C -0.0576(11) 0.2383(11) 0.5347(5) 0.148(6) Uani 1 1 d D U . . .
H5A H -0.083401 0.201351 0.533430 0.177 Uiso 1 1 calc R U . . .
C6A C -0.0919(13) 0.2927(12) 0.5180(7) 0.178(9) Uani 1 1 d D U . . .
H6AA H -0.129288 0.302193 0.530426 0.214 Uiso 1 1 calc R U . . .
H6AB H -0.065973 0.329114 0.517621 0.214 Uiso 1 1 calc R U . . .
C7A C -0.1071(14) 0.2719(15) 0.4821(6) 0.178(9) Uani 1 1 d D U . . .
H7AA H -0.131786 0.234670 0.483017 0.213 Uiso 1 1 calc R U . . .
H7AB H -0.131389 0.303537 0.470946 0.213 Uiso 1 1 calc R U . . .
C8A C -0.0406(13) 0.2502(14) 0.5715(6) 0.179(9) Uani 1 1 d D U . . .
H8A H -0.014497 0.216189 0.579285 0.215 Uiso 1 1 calc R U . . .
C9A C -0.0101(18) 0.3103(14) 0.5819(9) 0.217(14) Uani 1 1 d D U . . .
H9AA H 0.028059 0.314909 0.569784 0.325 Uiso 1 1 calc R U . . .
H9AB H -0.036867 0.344110 0.576571 0.325 Uiso 1 1 calc R U . . .
H9AC H -0.002011 0.309742 0.605779 0.325 Uiso 1 1 calc R U . . .
C10A C -0.0986(12) 0.2497(12) 0.5922(6) 0.146(7) Uani 1 1 d D U . . .
H10A H -0.133387 0.256665 0.577741 0.219 Uiso 1 1 calc R U . . .
H10B H -0.096585 0.281646 0.609034 0.219 Uiso 1 1 calc R U . . .
H10C H -0.102831 0.210443 0.603226 0.219 Uiso 1 1 calc R U . . .
C11A C 0.0900(14) 0.1763(15) 0.5305(10) 0.185(9) Uani 1 1 d D U . . .
H11A H 0.098368 0.200925 0.550823 0.222 Uiso 1 1 calc R U . . .
C12A C 0.1177(14) 0.1169(14) 0.5417(10) 0.204(13) Uani 1 1 d D U . . .
H12A H 0.090029 0.096544 0.556990 0.306 Uiso 1 1 calc R U . . .
H12B H 0.156113 0.124818 0.552952 0.306 Uiso 1 1 calc R U . . .
H12C H 0.124812 0.091168 0.522311 0.306 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
I1 Cu1 2.569(3) . ?
I1 Cu3 2.682(3) 5_554 ?
I1 Cu4 2.703(3) 5_454 ?
I2 Cu1 2.734(3) 5_545 ?
I2 Cu2 2.762(3) . ?
I2 Cu4 2.741(3) . ?
I3 Cu1 2.770(3) 5_445 ?
I3 Cu2 2.735(3) 1_455 ?
I3 Cu3 2.777(3) . ?
I4 Cu2 2.573(3) . ?
I4 Cu3 2.725(3) 1_655 ?
I4 Cu4 2.642(3) . ?
Cu1 Cu2 2.646(4) 5_454 ?
Cu1 Cu3 2.574(4) 5_554 ?
Cu1 Cu4 2.596(4) 5_454 ?
Cu1 N6 1.917(16) . ?
Cu2 Cu3 2.575(4) 1_655 ?
Cu2 Cu4 2.613(4) . ?
Cu2 N5 1.917(16) 5 ?
Cu3 Cu4 2.705(4) 1_455 ?
Cu3 N1 2.024(16) . ?
Cu4 N2 2.015(15) . ?
N3 N4 1.335(17) . ?
N3 C37 1.38(2) . ?
N3 C41 1.37(2) . ?
N4 C11 1.45(2) . ?
N4 C15 1.39(2) . ?
N6 C1 1.34(2) . ?
N6 C5 1.42(2) . ?
N5 C24 1.33(2) . ?
N5 C25 1.34(2) . ?
N1 C27 1.38(3) . ?
N1 C31 1.38(2) . ?
N2 C50 1.33(2) . ?
N2 C51 1.43(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.43(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.44(3) . ?
C3 C4 1.40(3) . ?
C3 C6 1.32(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.49(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.22(2) . ?
C7 C8 1.47(3) . ?
C8 C9 1.42(3) . ?
C8 C13 1.38(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.41(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.43(2) . ?
C12 C14 1.48(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.44(2) . ?
C14 C19 1.36(2) . ?
C15 C16 1.33(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.43(3) . ?
C18 C19 1.44(3) . ?
C18 C20 1.43(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.18(2) . ?
C21 C22 1.49(3) . ?
C22 C23 1.32(3) . ?
C22 C26 1.28(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.43(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.38(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.38(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.41(2) . ?
C29 C30 1.42(2) . ?
C29 C32 1.42(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.34(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.15(2) . ?
C33 C34 1.49(3) . ?
C34 C35 1.45(3) . ?
C34 C39 1.41(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.43(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.44(3) . ?
C37 C38 1.28(2) . ?
C38 C39 1.42(2) . ?
C38 C40 1.49(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.38(2) . ?
C40 C45 1.39(3) . ?
C41 C42 1.43(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.30(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.50(3) . ?
C44 C45 1.47(3) . ?
C44 C46 1.32(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.20(3) . ?
C47 C48 1.46(3) . ?
C48 C49 1.42(2) . ?
C48 C52 1.32(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.35(3) . ?
C52 H52 0.9500 . ?
O1A C4A 1.59(3) . ?
O1A C11A 1.24(3) . ?
O2A C11A 1.49(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.53(2) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.53(2) . ?
C2A C7A 1.54(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.50(2) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.51(2) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.58(2) . ?
C5A C8A 1.55(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.56(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8A 1.0000 . ?
C8A C9A 1.550(12) . ?
C8A C10A 1.531(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 1.0000 . ?
C11A C12A 1.52(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 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
Cu1 I1 Cu3 58.66(8) . 5_554 ?
Cu1 I1 Cu4 58.92(8) . 5_454 ?
Cu3 I1 Cu4 60.30(9) 5_554 5_454 ?
Cu1 I2 Cu2 57.56(9) 5_545 . ?
Cu1 I2 Cu4 56.60(8) 5_545 . ?
Cu4 I2 Cu2 56.71(8) . . ?
Cu1 I3 Cu3 55.30(8) 5_445 . ?
Cu2 I3 Cu1 57.45(9) 1_455 5_445 ?
Cu2 I3 Cu3 55.70(8) 1_455 . ?
Cu2 I4 Cu3 58.08(8) . 1_655 ?
Cu2 I4 Cu4 60.14(9) . . ?
Cu4 I4 Cu3 60.51(8) . 1_655 ?
I1 Cu1 I2 117.06(11) . 5_454 ?
I1 Cu1 I3 117.40(11) . 5_554 ?
I1 Cu1 Cu2 111.18(11) . 5_454 ?
I1 Cu1 Cu3 62.86(9) . 5_554 ?
I1 Cu1 Cu4 63.11(8) . 5_454 ?
I2 Cu1 I3 110.51(10) 5_454 5_554 ?
Cu2 Cu1 I2 61.75(9) 5_454 5_454 ?
Cu2 Cu1 I3 60.61(9) 5_454 5_554 ?
Cu3 Cu1 I2 112.96(12) 5_554 5_454 ?
Cu3 Cu1 I3 62.49(9) 5_554 5_554 ?
Cu3 Cu1 Cu2 59.10(11) 5_554 5_454 ?
Cu3 Cu1 Cu4 63.09(11) 5_554 5_454 ?
Cu4 Cu1 I2 61.82(9) 5_454 5_454 ?
Cu4 Cu1 I3 113.28(12) 5_454 5_554 ?
Cu4 Cu1 Cu2 59.80(11) 5_454 5_454 ?
N6 Cu1 I1 107.5(5) . . ?
N6 Cu1 I2 104.8(5) . 5_454 ?
N6 Cu1 I3 96.6(5) . 5_554 ?
N6 Cu1 Cu2 140.9(5) . 5_454 ?
N6 Cu1 Cu3 141.2(5) . 5_554 ?
N6 Cu1 Cu4 149.8(5) . 5_454 ?
I3 Cu2 I2 110.74(10) 1_655 . ?
I4 Cu2 I2 114.24(11) . . ?
I4 Cu2 I3 119.54(11) . 1_655 ?
I4 Cu2 Cu1 110.31(11) . 5_545 ?
I4 Cu2 Cu3 63.92(9) . 1_655 ?
I4 Cu2 Cu4 61.23(9) . . ?
Cu1 Cu2 I2 60.70(9) 5_545 . ?
Cu1 Cu2 I3 61.94(9) 5_545 1_655 ?
Cu3 Cu2 I2 112.02(12) 1_655 . ?
Cu3 Cu2 I3 62.98(9) 1_655 1_655 ?
Cu3 Cu2 Cu1 59.06(11) 1_655 5_545 ?
Cu3 Cu2 Cu4 62.83(11) 1_655 . ?
Cu4 Cu2 I2 61.23(9) . . ?
Cu4 Cu2 I3 113.87(12) . 1_655 ?
Cu4 Cu2 Cu1 59.14(11) . 5_545 ?
N5 Cu2 I2 98.0(4) 5 . ?
N5 Cu2 I3 102.6(4) 5 1_655 ?
N5 Cu2 I4 108.7(5) 5 . ?
N5 Cu2 Cu1 140.6(5) 5 5_545 ?
N5 Cu2 Cu3 149.6(4) 5 1_655 ?
N5 Cu2 Cu4 142.3(4) 5 . ?
I1 Cu3 I3 113.42(10) 5_445 . ?
I1 Cu3 I4 111.49(10) 5_445 1_455 ?
I1 Cu3 Cu4 60.24(9) 5_445 1_455 ?
I4 Cu3 I3 112.95(10) 1_455 . ?
Cu1 Cu3 I1 58.48(9) 5_445 5_445 ?
Cu1 Cu3 I3 62.22(8) 5_445 . ?
Cu1 Cu3 I4 107.83(11) 5_445 1_455 ?
Cu1 Cu3 Cu2 61.84(11) 5_445 1_455 ?
Cu1 Cu3 Cu4 58.84(11) 5_445 1_455 ?
Cu2 Cu3 I1 109.84(12) 1_455 5_445 ?
Cu2 Cu3 I3 61.32(9) 1_455 . ?
Cu2 Cu3 I4 58.00(9) 1_455 1_455 ?
Cu2 Cu3 Cu4 59.27(11) 1_455 1_455 ?
Cu4 Cu3 I3 109.72(10) 1_455 . ?
Cu4 Cu3 I4 58.22(9) 1_455 1_455 ?
N1 Cu3 I1 109.5(5) . 5_445 ?
N1 Cu3 I3 107.3(5) . . ?
N1 Cu3 I4 101.3(5) . 1_455 ?
N1 Cu3 Cu1 150.8(5) . 5_445 ?
N1 Cu3 Cu2 140.2(5) . 1_455 ?
N1 Cu3 Cu4 142.4(5) . 1_455 ?
I1 Cu4 I2 112.43(10) 5_545 . ?
I1 Cu4 Cu3 59.47(8) 5_545 1_655 ?
I4 Cu4 I1 113.48(10) . 5_545 ?
I4 Cu4 I2 112.73(10) . . ?
I4 Cu4 Cu3 61.28(9) . 1_655 ?
Cu1 Cu4 I1 57.97(9) 5_545 5_545 ?
Cu1 Cu4 I2 61.58(8) 5_545 . ?
Cu1 Cu4 I4 109.74(12) 5_545 . ?
Cu1 Cu4 Cu2 61.06(11) 5_545 . ?
Cu1 Cu4 Cu3 58.07(10) 5_545 1_655 ?
Cu2 Cu4 I1 108.05(11) . 5_545 ?
Cu2 Cu4 I2 62.06(8) . . ?
Cu2 Cu4 I4 58.63(9) . . ?
Cu2 Cu4 Cu3 57.90(11) . 1_655 ?
Cu3 Cu4 I2 108.76(11) 1_655 . ?
N2 Cu4 I1 100.4(5) . 5_545 ?
N2 Cu4 I2 110.0(5) . . ?
N2 Cu4 I4 106.9(5) . . ?
N2 Cu4 Cu1 142.6(5) . 5_545 ?
N2 Cu4 Cu2 151.4(5) . . ?
N2 Cu4 Cu3 140.9(5) . 1_655 ?
N4 N3 C37 128.7(15) . . ?
N4 N3 C41 125.2(14) . . ?
C41 N3 C37 106.1(15) . . ?
N3 N4 C11 124.8(15) . . ?
N3 N4 C15 124.3(14) . . ?
C15 N4 C11 110.8(14) . . ?
C1 N6 Cu1 124.6(14) . . ?
C1 N6 C5 117.0(16) . . ?
C5 N6 Cu1 118.2(12) . . ?
C24 N5 Cu2 121.7(14) . 5_444 ?
C24 N5 C25 114.8(17) . . ?
C25 N5 Cu2 123.4(13) . 5_444 ?
C27 N1 Cu3 122.1(14) . . ?
C27 N1 C31 114.1(16) . . ?
C31 N1 Cu3 123.7(13) . . ?
C50 N2 Cu4 124.4(14) . . ?
C50 N2 C51 108.0(17) . . ?
C51 N2 Cu4 127.5(14) . . ?
N6 C1 H1 117.7 . . ?
N6 C1 C2 124.7(19) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(18) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 115.6(18) . . ?
C6 C3 C2 124.1(19) . . ?
C6 C3 C4 120(2) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121(2) . . ?
C5 C4 H4 119.4 . . ?
N6 C5 C4 118.9(18) . . ?
N6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C3 175(2) . . ?
C6 C7 C8 173(2) . . ?
C9 C8 C7 118.7(17) . . ?
C13 C8 C7 119.9(18) . . ?
C13 C8 C9 121.4(18) . . ?
C8 C9 H9 116.8 . . ?
C10 C9 C8 126.3(18) . . ?
C10 C9 H9 116.8 . . ?
C9 C10 H10 125.6 . . ?
C11 C10 C9 108.8(19) . . ?
C11 C10 H10 125.6 . . ?
C10 C11 N4 124.4(18) . . ?
C10 C11 C12 129.0(18) . . ?
C12 C11 N4 105.1(16) . . ?
C11 C12 C13 118.2(16) . . ?
C11 C12 C14 109.6(15) . . ?
C13 C12 C14 131.9(16) . . ?
C8 C13 C12 115.7(18) . . ?
C8 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
C15 C14 C12 105.0(14) . . ?
C19 C14 C12 129.7(16) . . ?
C19 C14 C15 124.9(17) . . ?
N4 C15 C14 108.7(14) . . ?
C16 C15 N4 131.1(17) . . ?
C16 C15 C14 120.2(17) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(19) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 122.0(18) . . ?
C20 C18 C17 113.3(18) . . ?
C20 C18 C19 123.3(18) . . ?
C14 C19 C18 113.2(17) . . ?
C14 C19 H19 123.4 . . ?
C18 C19 H19 123.4 . . ?
C21 C20 C18 179(2) . . ?
C20 C21 C22 176(2) . . ?
C23 C22 C21 120.8(19) . . ?
C26 C22 C21 125(2) . . ?
C26 C22 C23 113(2) . . ?
C22 C23 H23 117.2 . . ?
C22 C23 C24 126(2) . . ?
C24 C23 H23 117.2 . . ?
N5 C24 C23 118.2(19) . . ?
N5 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C26 123(2) . . ?
C26 C25 H25 118.7 . . ?
C22 C26 C25 125(2) . . ?
C22 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
N1 C27 H27 116.1 . . ?
C28 C27 N1 128(2) . . ?
C28 C27 H27 116.1 . . ?
C27 C28 H28 122.5 . . ?
C27 C28 C29 114.9(18) . . ?
C29 C28 H28 122.5 . . ?
C28 C29 C30 118.9(16) . . ?
C28 C29 C32 119.6(15) . . ?
C32 C29 C30 120.8(16) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(17) . . ?
C31 C30 H30 119.7 . . ?
N1 C31 H31 118.5 . . ?
C30 C31 N1 123.1(17) . . ?
C30 C31 H31 118.5 . . ?
C33 C32 C29 173(2) . . ?
C32 C33 C34 171(3) . . ?
C35 C34 C33 118.1(18) . . ?
C39 C34 C33 116.3(17) . . ?
C39 C34 C35 125.6(18) . . ?
C34 C35 H35 122.3 . . ?
C36 C35 C34 115.5(19) . . ?
C36 C35 H35 122.3 . . ?
C35 C36 H36 122.1 . . ?
C35 C36 C37 115.7(18) . . ?
C37 C36 H36 122.1 . . ?
N3 C37 C36 121.6(17) . . ?
C38 C37 N3 110.6(18) . . ?
C38 C37 C36 125.9(18) . . ?
C37 C38 C39 121.7(18) . . ?
C37 C38 C40 109.5(17) . . ?
C39 C38 C40 128.3(16) . . ?
C34 C39 C38 114.0(16) . . ?
C34 C39 H39 123.0 . . ?
C38 C39 H39 123.0 . . ?
C41 C40 C38 101.2(15) . . ?
C41 C40 C45 124.3(18) . . ?
C45 C40 C38 134.3(17) . . ?
N3 C41 C40 112.3(16) . . ?
N3 C41 C42 126.6(16) . . ?
C40 C41 C42 121.1(17) . . ?
C41 C42 H42 121.4 . . ?
C43 C42 C41 117.1(18) . . ?
C43 C42 H42 121.4 . . ?
C42 C43 H43 117.6 . . ?
C42 C43 C44 125(2) . . ?
C44 C43 H43 117.6 . . ?
C45 C44 C43 115.8(17) . . ?
C46 C44 C43 122(2) . . ?
C46 C44 C45 122(2) . . ?
C40 C45 C44 115.8(17) . . ?
C40 C45 H45 122.1 . . ?
C44 C45 H45 122.1 . . ?
C47 C46 C44 175(3) . . ?
C46 C47 C48 175(2) . . ?
C49 C48 C47 115.8(16) . . ?
C52 C48 C47 122.0(16) . . ?
C52 C48 C49 119.9(17) . . ?
C48 C49 H49 125.0 . . ?
C50 C49 C48 109.9(18) . . ?
C50 C49 H49 125.0 . . ?
N2 C50 C49 134.9(19) . . ?
N2 C50 H50 112.6 . . ?
C49 C50 H50 112.6 . . ?
N2 C51 H51 119.2 . . ?
C52 C51 N2 122(2) . . ?
C52 C51 H51 119.2 . . ?
C48 C52 C51 122.7(19) . . ?
C48 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C11A O1A C4A 117(2) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1A C2A H2A 107.6 . . ?
C1A C2A C3A 119(3) . . ?
C1A C2A C7A 102(2) . . ?
C3A C2A H2A 107.6 . . ?
C3A C2A C7A 112(2) . . ?
C7A C2A H2A 107.6 . . ?
C2A C3A H3AA 109.7 . . ?
C2A C3A H3AB 109.7 . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A C2A 109.7(18) . . ?
C4A C3A H3AA 109.7 . . ?
C4A C3A H3AB 109.7 . . ?
O1A C4A H4A 108.1 . . ?
C3A C4A O1A 109(2) . . ?
C3A C4A H4A 108.1 . . ?
C3A C4A C5A 117.9(18) . . ?
C5A C4A O1A 105.5(18) . . ?
C5A C4A H4A 108.1 . . ?
C4A C5A H5A 109.1 . . ?
C4A C5A C6A 106.0(16) . . ?
C4A C5A C8A 110(2) . . ?
C6A C5A H5A 109.1 . . ?
C8A C5A H5A 109.1 . . ?
C8A C5A C6A 113(2) . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
H6AA C6A H6AB 108.7 . . ?
C7A C6A C5A 106.0(17) . . ?
C7A C6A H6AA 110.5 . . ?
C7A C6A H6AB 110.5 . . ?
C2A C7A C6A 112(2) . . ?
C2A C7A H7AA 109.2 . . ?
C2A C7A H7AB 109.2 . . ?
C6A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
C5A C8A H8A 108.1 . . ?
C9A C8A C5A 121(3) . . ?
C9A C8A H8A 108.1 . . ?
C10A C8A C5A 108(2) . . ?
C10A C8A H8A 108.1 . . ?
C10A C8A C9A 103(2) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O1A C11A O2A 118(3) . . ?
O1A C11A H11A 98.9 . . ?
O1A C11A C12A 112(3) . . ?
O2A C11A H11A 98.9 . . ?
O2A C11A C12A 123(3) . . ?
C12A C11A H11A 98.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 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 N6 C1 C2 -178.6(14) . . . . ?
Cu1 N6 C5 C4 -172.6(14) . . . . ?
Cu2 N5 C24 C23 170.8(12) 5_444 . . . ?
Cu2 N5 C25 C26 -175.6(14) 5_444 . . . ?
Cu3 N1 C27 C28 -177.6(18) . . . . ?
Cu3 N1 C31 C30 -179.0(15) . . . . ?
Cu4 N2 C50 C49 175(2) . . . . ?
Cu4 N2 C51 C52 170.4(17) . . . . ?
N3 N4 C11 C10 -10(3) . . . . ?
N3 N4 C11 C12 -177.5(15) . . . . ?
N3 N4 C15 C14 -177.3(14) . . . . ?
N3 N4 C15 C16 1(3) . . . . ?
N3 C37 C38 C39 -179.3(16) . . . . ?
N3 C37 C38 C40 -7(2) . . . . ?
N3 C41 C42 C43 -175.5(19) . . . . ?
N4 N3 C37 C36 -11(3) . . . . ?
N4 N3 C37 C38 -175.6(17) . . . . ?
N4 N3 C41 C40 -179.9(16) . . . . ?
N4 N3 C41 C42 2(3) . . . . ?
N4 C11 C12 C13 176.6(16) . . . . ?
N4 C11 C12 C14 -9(2) . . . . ?
N4 C15 C16 C17 177.7(17) . . . . ?
N6 C1 C2 C3 -1(3) . . . . ?
N5 C25 C26 C22 5(3) . . . . ?
N1 C27 C28 C29 -1(3) . . . . ?
N2 C51 C52 C48 12(4) . . . . ?
C1 N6 C5 C4 12(3) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C1 C2 C3 C6 178(2) . . . . ?
C2 C3 C4 C5 12(3) . . . . ?
C3 C4 C5 N6 -17(3) . . . . ?
C5 N6 C1 C2 -4(3) . . . . ?
C6 C3 C4 C5 -169(2) . . . . ?
C7 C8 C9 C10 -179(2) . . . . ?
C7 C8 C13 C12 -178.9(16) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C8 C13 C12 -1(3) . . . . ?
C9 C10 C11 N4 -172(2) . . . . ?
C9 C10 C11 C12 -8(3) . . . . ?
C10 C11 C12 C13 10(3) . . . . ?
C10 C11 C12 C14 -175(2) . . . . ?
C11 N4 C15 C14 -0.7(19) . . . . ?
C11 N4 C15 C16 178(2) . . . . ?
C11 C12 C13 C8 -5(3) . . . . ?
C11 C12 C14 C15 8(2) . . . . ?
C11 C12 C14 C19 -178.6(18) . . . . ?
C12 C14 C15 N4 -4.6(17) . . . . ?
C12 C14 C15 C16 176.8(16) . . . . ?
C12 C14 C19 C18 -176.5(16) . . . . ?
C13 C8 C9 C10 3(3) . . . . ?
C13 C12 C14 C15 -177.9(19) . . . . ?
C13 C12 C14 C19 -5(3) . . . . ?
C14 C12 C13 C8 -178.0(17) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 N4 C11 C10 173(2) . . . . ?
C15 N4 C11 C12 6(2) . . . . ?
C15 C14 C19 C18 -5(2) . . . . ?
C15 C16 C17 C18 7(3) . . . . ?
C16 C17 C18 C19 -9(3) . . . . ?
C16 C17 C18 C20 -175.4(17) . . . . ?
C17 C18 C19 C14 7(3) . . . . ?
C19 C14 C15 N4 -178.0(15) . . . . ?
C19 C14 C15 C16 3(3) . . . . ?
C20 C18 C19 C14 172.8(17) . . . . ?
C21 C22 C23 C24 168.9(17) . . . . ?
C21 C22 C26 C25 -173.8(19) . . . . ?
C22 C23 C24 N5 7(3) . . . . ?
C23 C22 C26 C25 -10(3) . . . . ?
C24 N5 C25 C26 7(3) . . . . ?
C25 N5 C24 C23 -12(2) . . . . ?
C26 C22 C23 C24 4(3) . . . . ?
C27 N1 C31 C30 -1(3) . . . . ?
C27 C28 C29 C30 -7(3) . . . . ?
C27 C28 C29 C32 -177.6(19) . . . . ?
C28 C29 C30 C31 10(3) . . . . ?
C29 C30 C31 N1 -6(3) . . . . ?
C31 N1 C27 C28 5(3) . . . . ?
C32 C29 C30 C31 -179.2(17) . . . . ?
C33 C34 C35 C36 -179(2) . . . . ?
C33 C34 C39 C38 -178(2) . . . . ?
C34 C35 C36 C37 3(3) . . . . ?
C35 C34 C39 C38 2(3) . . . . ?
C35 C36 C37 N3 -175.0(18) . . . . ?
C35 C36 C37 C38 -12(3) . . . . ?
C36 C37 C38 C39 16(3) . . . . ?
C36 C37 C38 C40 -171.4(18) . . . . ?
C37 N3 N4 C11 98(2) . . . . ?
C37 N3 N4 C15 -86(2) . . . . ?
C37 N3 C41 C40 0(2) . . . . ?
C37 N3 C41 C42 -178.5(19) . . . . ?
C37 C38 C39 C34 -10(3) . . . . ?
C37 C38 C40 C41 6(2) . . . . ?
C37 C38 C40 C45 -179(2) . . . . ?
C38 C40 C41 N3 -3(2) . . . . ?
C38 C40 C41 C42 174.8(17) . . . . ?
C38 C40 C45 C44 177.5(19) . . . . ?
C39 C34 C35 C36 1(3) . . . . ?
C39 C38 C40 C41 178.0(19) . . . . ?
C39 C38 C40 C45 -7(4) . . . . ?
C40 C38 C39 C34 179.1(19) . . . . ?
C40 C41 C42 C43 7(3) . . . . ?
C41 N3 N4 C11 -83(2) . . . . ?
C41 N3 N4 C15 93(2) . . . . ?
C41 N3 C37 C36 169.9(18) . . . . ?
C41 N3 C37 C38 5(2) . . . . ?
C41 C40 C45 C44 -9(3) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
C42 C43 C44 C45 -7(3) . . . . ?
C42 C43 C44 C46 180(2) . . . . ?
C43 C44 C45 C40 12(3) . . . . ?
C45 C40 C41 N3 -179.1(17) . . . . ?
C45 C40 C41 C42 -1(3) . . . . ?
C46 C44 C45 C40 -175.0(19) . . . . ?
C47 C48 C49 C50 -178(2) . . . . ?
C47 C48 C52 C51 165(2) . . . . ?
C48 C49 C50 N2 15(4) . . . . ?
C49 C48 C52 C51 3(3) . . . . ?
C50 N2 C51 C52 -12(3) . . . . ?
C51 N2 C50 C49 -2(4) . . . . ?
C52 C48 C49 C50 -15(3) . . . . ?
O1A C4A C5A C6A 178.1(18) . . . . ?
O1A C4A C5A C8A 55(3) . . . . ?
C1A C2A C3A C4A -166(3) . . . . ?
C1A C2A C7A C6A -175(3) . . . . ?
C2A C3A C4A O1A 172(2) . . . . ?
C2A C3A C4A C5A 52(3) . . . . ?
C3A C2A C7A C6A 56(3) . . . . ?
C3A C4A C5A C6A -60(3) . . . . ?
C3A C4A C5A C8A 177(2) . . . . ?
C4A O1A C11A O2A -16(5) . . . . ?
C4A O1A C11A C12A -168(3) . . . . ?
C4A C5A C6A C7A 61(3) . . . . ?
C4A C5A C8A C9A 71(4) . . . . ?
C4A C5A C8A C10A -171(2) . . . . ?
C5A C6A C7A C2A -63(3) . . . . ?
C6A C5A C8A C9A -48(4) . . . . ?
C6A C5A C8A C10A 70(3) . . . . ?
C7A C2A C3A C4A -47(3) . . . . ?
C8A C5A C6A C7A -178(2) . . . . ?
C11A O1A C4A C3A 85(4) . . . . ?
C11A O1A C4A C5A -148(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.807 -0.673 -0.410 8939.9 4321.8 '108 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.255
_oxdiff_exptl_absorpt_empirical_full_min 0.432
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.723(9)
2 0.277(9)

# start Validation Reply Form
_vrf_PLAT342_eb-+ysbhz           
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_dsf_2
_database_code_depnum_ccdc_archive 'CCDC 2309584'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu4 I4 N6, C10 H12 O2'
_chemical_formula_sum            'C62 H40 Cu4 I4 N6 O2'
_chemical_formula_weight         1662.76
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.8628(2)
_cell_length_b                   21.8628(2)
_cell_length_c                   40.9305(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19564.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20036
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3180
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.119
_exptl_absorpt_correction_T_max  0.329
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            51957
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.448
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                10617
_reflns_number_total             19111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.462(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         19111
_refine_ls_number_restraints     494
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1851P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2962
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.538(15)
 0.462(15)
2. 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
3. Restrained distances
 C50-C49 = N4-C50 = N4-C51 = C51-C52 = C48-C52 = C49-C48
 1.38 with sigma of 0.01
 C25-C26 = C20-C25 = N3-C20 = C27-C26 = C31-C26 = C30-C31 = C29-C30 = C29-C28 =
  C28-C27
 1.38 with sigma of 0.01
 C62-C61
 1.33 with sigma of 0.02
 C61-C59 = C59-C57
 1.53 with sigma of 0.02
 O25-C54 = O21-C55 = O21-C60
 1.4 with sigma of 0.02
 C73-C68
 2.56 with sigma of 0.02
 C72-C68 = C73-C72
 1.53 with sigma of 0.02
 C74-C73
 1.33 with sigma of 0.02
 C72-C74
 2.5 with sigma of 0.02
 C68-C74
 3.6 with sigma of 0.02
 H66-H70
 2.2 with sigma of 0.02
 H25-H53
 2.2 with sigma of 0.02
 O70-C64 \\sim O70-C66
 with sigma of 0.02
 O69-C63 \\sim O69-C65
 with sigma of 0.02
4. Restrained planarity
 C59, C57, C58, C56, C53, C55, C54, O21, O25
 with sigma of 0.1
 C72, C68, C67, C66, C65, C64, C63, O70, O69
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C72 \\sim O69 \\sim C64 \\sim C71 \\sim C65 \\sim C63 \\sim C66 \\sim O70 \\sim
C68 \\sim C67 \\sim C73 \\sim C74: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C60 \\sim C59 \\sim C57 \\sim C61 \\sim C58 \\sim C56 \\sim C62 \\sim C53 \\sim
C55 \\sim C54 \\sim O21 \\sim O25: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(C71) \\sim Ueq, Uanis(O69) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(O70) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(O21) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C73, O69, C64, C71, C65, C63, C66, O70, C68, C67, C72, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C59, C57, C61, C58, C56, C53, C55, C54, O21, O25, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C59(0.5) H59A(0.5) H59B(0.5) C57(0.5) C58(0.5) H58(0.5) C53(0.5)
 H53(0.5) C54(0.5) C55(0.5) C56(0.5) H56(0.5) O21(0.5) O25(0.5) H25(0.5)
 C62(0.5) H62A(0.5) H62B(0.5) C61(0.5) H61(0.5) C60(0.5) H60A(0.5) H60B(0.5)
 H60C(0.5) O69(0.5) C68(0.5) C67(0.5) H67(0.5) C66(0.5) H66(0.5) C65(0.5)
 C64(0.5) C63(0.5) H63(0.5) O70(0.5) H70(0.5) C71(0.5) H71A(0.5) H71B(0.5)
 H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C73(0.5)
 H73(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C72(H72A,H72B)
8.b Me refined with riding coordinates:
 C71(H71A,H71B,H71C)
8.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C43(H43), C10(H10), C44(H44), C31(H31), C50(H50), C49(H49),
 C52(H52), C51(H51), C5(H5), C9(H9), C18(H18), C2(H2), C15(H15), C28(H28),
 C22(H22), C29(H29), C21(H21), C4(H4), C17(H17), C13(H13), C45(H45), C35(H35),
 C1(H1), C36(H36), C38(H38), C42(H42), C37(H37), C58(H58), C53(H53), C56(H56),
 C61(H61), C67(H67), C66(H66), C63(H63), C73(H73)
8.d Fitted hexagon refined as free rotating group:
 C50(C49,C48,C52,C51,N4), C57(C58,C53,C54,C55,C56), C68(C67,C66,C65,C64,C63)
8.e X=CH2 refined with riding coordinates:
 C62(H62A,H62B), C74(H74A,H74B)
8.f Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C)
8.g Idealised tetrahedral OH refined as rotating group:
 O25(H25), O70(H70)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I4 I 0.59684(7) 0.36833(7) 0.21724(3) 0.0890(4) Uani 1 1 d . . . . .
I3 I 0.57502(8) 1.16282(7) 0.21974(3) 0.0936(5) Uani 1 1 d . . . . .
I2 I 0.18481(8) 0.75870(7) 0.79679(3) 0.0914(4) Uani 1 1 d . . . . .
I1 I 0.97784(7) 0.78043(8) 0.79557(3) 0.0952(5) Uani 1 1 d . . . . .
Cu1 Cu 0.57344(17) 1.20873(16) 0.28011(7) 0.0905(9) Uani 1 1 d . . . . .
Cu2 Cu 0.58963(17) 0.32895(15) 0.27817(7) 0.0901(9) Uani 1 1 d . . . . .
Cu4 Cu 1.02367(16) 0.77410(17) 0.73532(8) 0.0924(9) Uani 1 1 d . . . . .
Cu3 Cu 0.14501(15) 0.75872(16) 0.73574(7) 0.0873(9) Uani 1 1 d . . . . .
N1 N 0.5706(10) 1.1397(9) 0.3119(5) 0.095(5) Uani 1 1 d . . . . .
C19 C 0.5858(10) 0.7146(10) 0.4709(4) 0.078(5) Uani 1 1 d . . . . .
C39 C 0.7688(12) 0.7752(12) 0.6162(7) 0.099(7) Uani 1 1 d . . . . .
N3 N 0.5834(7) 0.7664(8) 0.5242(4) 0.080(5) Uani 1 1 d D . . . .
C26 C 0.5532(7) 0.7598(10) 0.5760(3) 0.083(6) Uani 1 1 d D . . . .
N2 N 0.5843(8) 0.7660(8) 0.4905(4) 0.084(5) Uani 1 1 d . . . . .
C14 C 0.5826(10) 0.7330(9) 0.4386(5) 0.078(5) Uani 1 1 d . . . . .
C24 C 0.6595(12) 0.7685(13) 0.5998(6) 0.099(7) Uani 1 1 d . . . . .
H24 H 0.647911 0.765264 0.622152 0.118 Uiso 1 1 calc R U . . .
C25 C 0.6164(7) 0.7657(9) 0.5761(4) 0.074(5) Uani 1 1 d D . . . .
C43 C 0.9641(12) 0.7765(12) 0.6710(5) 0.097(7) Uani 1 1 d . . . . .
H43 H 1.004753 0.780649 0.663064 0.116 Uiso 1 1 calc R U . . .
C10 C 0.5793(12) 0.8787(10) 0.4813(6) 0.090(6) Uani 1 1 d . . . . .
H10 H 0.583122 0.890084 0.503585 0.108 Uiso 1 1 calc R U . . .
C44 C 0.8954(10) 0.7705(11) 0.7135(5) 0.088(6) Uani 1 1 d . . . . .
H44 H 0.886813 0.772432 0.736223 0.105 Uiso 1 1 calc R U . . .
C31 C 0.5085(8) 0.7551(10) 0.6002(4) 0.084(6) Uani 1 1 d D . . . .
H31 H 0.520011 0.755672 0.622582 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8097(13) 0.7712(14) 0.6356(7) 0.106(8) Uani 1 1 d . . . . .
C23 C 0.7217(13) 0.7761(11) 0.5914(5) 0.090(6) Uani 1 1 d . . . . .
C50 C 0.5836(7) 0.4599(7) 0.2982(2) 0.093(7) Uani 1 1 d DG . . . .
H50 H 0.581832 0.468666 0.275466 0.112 Uiso 1 1 calc R U . . .
C49 C 0.5822(7) 0.5074(5) 0.3208(3) 0.098(7) Uani 1 1 d DG . . . .
H49 H 0.579367 0.548544 0.313495 0.118 Uiso 1 1 calc R U . . .
C48 C 0.5848(8) 0.4946(6) 0.3540(3) 0.089(6) Uani 1 1 d DG . . . .
C52 C 0.5889(9) 0.4344(7) 0.3647(2) 0.109(9) Uani 1 1 d DG . . . .
H52 H 0.590751 0.425624 0.387369 0.131 Uiso 1 1 calc R U . . .
C51 C 0.5904(9) 0.3869(5) 0.3421(3) 0.107(8) Uani 1 1 d DG . . . .
H51 H 0.593217 0.345745 0.349340 0.129 Uiso 1 1 calc R U . . .
N4 N 0.5878(7) 0.3997(6) 0.3088(3) 0.092(5) Uani 1 1 d DG . . . .
N6 N 0.9530(10) 0.7708(10) 0.7035(5) 0.097(6) Uani 1 1 d . . . . .
C47 C 0.5884(11) 0.5450(13) 0.3770(6) 0.096(7) Uani 1 1 d . . . . .
C32 C 0.4004(12) 0.7455(13) 0.6163(7) 0.103(7) Uani 1 1 d . . . . .
C27 C 0.5330(9) 0.7613(9) 0.5436(4) 0.078(5) Uani 1 1 d D . . . .
C5 C 0.5744(14) 1.0306(14) 0.3232(7) 0.109(8) Uani 1 1 d . . . . .
H5 H 0.576703 0.990063 0.314936 0.130 Uiso 1 1 calc R U . . .
C9 C 0.5728(12) 0.9226(12) 0.4575(7) 0.099(7) Uani 1 1 d . . . . .
H9 H 0.568102 0.964334 0.463459 0.119 Uiso 1 1 calc R U . . .
C11 C 0.5802(10) 0.8193(10) 0.4724(4) 0.079(5) Uani 1 1 d . . . . .
C18 C 0.5902(12) 0.6562(11) 0.4798(5) 0.091(6) Uani 1 1 d . . . . .
H18 H 0.592237 0.643995 0.502008 0.110 Uiso 1 1 calc R U . . .
C3 C 0.5727(11) 1.0427(15) 0.3579(6) 0.109(9) Uani 1 1 d . . . . .
C2 C 0.5706(14) 1.1037(11) 0.3678(7) 0.106(8) Uani 1 1 d . . . . .
H2 H 0.569294 1.113252 0.390459 0.127 Uiso 1 1 calc R U . . .
C20 C 0.6339(8) 0.7707(9) 0.5436(4) 0.079(5) Uani 1 1 d D . . . .
C15 C 0.5865(10) 0.6890(12) 0.4137(5) 0.087(6) Uani 1 1 d . . . . .
H15 H 0.589209 0.701160 0.391425 0.104 Uiso 1 1 calc R U . . .
C33 C 0.3593(13) 0.7415(16) 0.6357(7) 0.116(9) Uani 1 1 d . . . . .
C28 C 0.4717(8) 0.7576(10) 0.5345(4) 0.084(6) Uani 1 1 d D . . . .
H28 H 0.459710 0.758655 0.512241 0.100 Uiso 1 1 calc R U . . .
C8 C 0.5731(12) 0.9053(12) 0.4232(6) 0.097(7) Uani 1 1 d . . . . .
C30 C 0.4475(9) 0.7496(11) 0.5917(4) 0.086(6) Uani 1 1 d D . . . .
C22 C 0.7419(13) 0.7757(13) 0.5585(7) 0.107(8) Uani 1 1 d . . . . .
H22 H 0.784171 0.776276 0.553151 0.128 Uiso 1 1 calc R U . . .
C34 C 0.3118(11) 0.7420(12) 0.6594(6) 0.095(7) Uani 1 1 d . . . . .
C29 C 0.4294(9) 0.7524(12) 0.5592(4) 0.088(6) Uani 1 1 d D . . . .
H29 H 0.387162 0.750671 0.553871 0.105 Uiso 1 1 calc R U . . .
C12 C 0.5793(9) 0.8012(11) 0.4381(5) 0.081(6) Uani 1 1 d . . . . .
C21 C 0.6966(13) 0.7746(12) 0.5338(6) 0.101(8) Uani 1 1 d . . . . .
H21 H 0.707478 0.776369 0.511389 0.121 Uiso 1 1 calc R U . . .
C4 C 0.5726(14) 1.0833(13) 0.3017(6) 0.109(8) Uani 1 1 d . . . . .
H4 H 0.572893 1.076197 0.278844 0.131 Uiso 1 1 calc R U . . .
C17 C 0.5915(14) 0.6161(13) 0.4553(6) 0.107(8) Uani 1 1 d . . . . .
H17 H 0.596308 0.574117 0.460808 0.128 Uiso 1 1 calc R U . . .
C16 C 0.5862(13) 0.6312(12) 0.4216(7) 0.101(7) Uani 1 1 d . . . . .
C41 C 0.8564(10) 0.7717(12) 0.6583(6) 0.090(6) Uani 1 1 d . . . . .
C13 C 0.5755(10) 0.8480(11) 0.4147(5) 0.081(5) Uani 1 1 d . . . . .
H13 H 0.574718 0.837587 0.392159 0.098 Uiso 1 1 calc R U . . .
N5 N 0.2155(9) 0.7495(10) 0.7042(5) 0.095(5) Uani 1 1 d . . . . .
C6 C 0.5744(11) 0.9929(13) 0.3797(6) 0.099(7) Uani 1 1 d . . . . .
C46 C 0.5879(15) 0.5841(15) 0.3977(7) 0.119(9) Uani 1 1 d . . . . .
C45 C 0.8471(11) 0.7672(15) 0.6914(6) 0.112(9) Uani 1 1 d . . . . .
H45 H 0.806693 0.761868 0.699453 0.135 Uiso 1 1 calc R U . . .
C35 C 0.2549(14) 0.7540(14) 0.6506(6) 0.109(8) Uani 1 1 d . . . . .
H35 H 0.246859 0.758416 0.627874 0.131 Uiso 1 1 calc R U . . .
C1 C 0.5703(13) 1.1522(12) 0.3443(6) 0.097(8) Uani 1 1 d . . . . .
H1 H 0.570032 1.193518 0.351461 0.116 Uiso 1 1 calc R U . . .
C36 C 0.2059(12) 0.7607(12) 0.6721(6) 0.097(7) Uani 1 1 d . . . . .
H36 H 0.166718 0.772863 0.664375 0.116 Uiso 1 1 calc R U . . .
C38 C 0.2711(12) 0.7392(13) 0.7118(6) 0.102(7) Uani 1 1 d . . . . .
H38 H 0.279669 0.736284 0.734505 0.123 Uiso 1 1 calc R U . . .
C42 C 0.9144(17) 0.7761(12) 0.6496(6) 0.117(10) Uani 1 1 d . . . . .
H42 H 0.922953 0.779396 0.626927 0.140 Uiso 1 1 calc R U . . .
C37 C 0.3199(11) 0.7318(12) 0.6913(6) 0.100(7) Uani 1 1 d . . . . .
H37 H 0.358710 0.719604 0.699540 0.120 Uiso 1 1 calc R U . . .
C7 C 0.5747(12) 0.9539(13) 0.3995(6) 0.099(7) Uani 1 1 d . . . . .
C59 C 0.4202(17) 0.6425(18) 0.4681(14) 0.121(10) Uani 0.5 1 d D U P A -1
H59A H 0.446778 0.620716 0.452328 0.145 Uiso 0.5 1 calc R U P A -1
H59B H 0.444772 0.651072 0.487859 0.145 Uiso 0.5 1 calc R U P A -1
C57 C 0.3671(12) 0.6013(14) 0.4773(9) 0.122(10) Uani 0.5 1 d DG U P A -1
C58 C 0.3433(17) 0.5531(17) 0.4591(7) 0.121(11) Uani 0.5 1 d G U P A -1
H58 H 0.360120 0.543510 0.438349 0.146 Uiso 0.5 1 calc R U P A -1
C53 C 0.2947(17) 0.5190(16) 0.4714(10) 0.135(11) Uani 0.5 1 d G U P A -1
H53 H 0.278448 0.486081 0.458949 0.162 Uiso 0.5 1 calc DR U P A -1
C54 C 0.2701(15) 0.5330(19) 0.5017(11) 0.149(12) Uani 0.5 1 d DG U P A -1
C55 C 0.2939(19) 0.581(2) 0.5199(8) 0.149(11) Uani 0.5 1 d DG U P A -1
C56 C 0.3424(18) 0.6153(15) 0.5077(9) 0.134(11) Uani 0.5 1 d G U P A -1
H56 H 0.358709 0.648234 0.520055 0.160 Uiso 0.5 1 calc R U P A -1
O21 O 0.257(2) 0.593(2) 0.5473(10) 0.166(12) Uani 0.5 1 d D U P A -1
O25 O 0.221(2) 0.495(2) 0.5099(13) 0.178(16) Uani 0.5 1 d D U P A -1
H25 H 0.200616 0.487780 0.493084 0.268 Uiso 0.5 1 calc DR U P A -1
C62 C 0.419(2) 0.728(2) 0.4260(11) 0.106(12) Uani 0.5 1 d D U P A -1
H62A H 0.449423 0.707630 0.413214 0.127 Uiso 0.5 1 calc R U P A -1
H62B H 0.403215 0.766036 0.419016 0.127 Uiso 0.5 1 calc R U P A -1
C61 C 0.400(2) 0.7032(17) 0.4529(10) 0.094(9) Uani 0.5 1 d D U P A -1
H61 H 0.369871 0.725514 0.464664 0.113 Uiso 0.5 1 calc R U P A -1
C60 C 0.300(3) 0.620(3) 0.5675(17) 0.152(17) Uani 0.5 1 d D U P A -1
H60A H 0.341094 0.615926 0.557809 0.228 Uiso 0.5 1 calc R U P A -1
H60B H 0.299666 0.600928 0.589032 0.228 Uiso 0.5 1 calc R U P A -1
H60C H 0.290705 0.664034 0.569807 0.228 Uiso 0.5 1 calc R U P A -1
O69 O 1.014(2) 0.753(2) 0.5250(11) 0.167(12) Uani 0.5 1 d D U P B 1
C68 C 0.939(2) 0.8867(17) 0.4877(9) 0.173(13) Uani 0.5 1 d DG U P B 1
C67 C 0.890(2) 0.8958(18) 0.5089(12) 0.164(14) Uani 0.5 1 d G U P B 1
H67 H 0.862582 0.928407 0.505193 0.197 Uiso 0.5 1 calc R U P B 1
C66 C 0.8824(18) 0.857(2) 0.5355(10) 0.157(13) Uani 0.5 1 d DG U P B 1
H66 H 0.849051 0.863315 0.549996 0.188 Uiso 0.5 1 calc DR U P B 1
C65 C 0.9232(16) 0.8094(18) 0.5409(8) 0.152(12) Uani 0.5 1 d DG U P B 1
C64 C 0.9719(17) 0.8003(18) 0.5197(9) 0.161(12) Uani 0.5 1 d DG U P B 1
C63 C 0.9800(19) 0.839(2) 0.4930(9) 0.164(13) Uani 0.5 1 d DG U P B 1
H63 H 1.013334 0.832751 0.478533 0.197 Uiso 0.5 1 calc R U P B 1
O70 O 0.911(2) 0.770(2) 0.5637(14) 0.188(17) Uani 0.5 1 d D U P B 1
H70 H 0.873460 0.772257 0.568737 0.282 Uiso 0.5 1 calc DR U P B 1
C71 C 1.073(4) 0.753(4) 0.504(2) 0.159(19) Uani 0.5 1 d . U P B 1
H71A H 1.098483 0.718023 0.509950 0.239 Uiso 0.5 1 calc R U P B 1
H71B H 1.061913 0.750110 0.480736 0.239 Uiso 0.5 1 calc R U P B 1
H71C H 1.095757 0.791043 0.507641 0.239 Uiso 0.5 1 calc R U P B 1
C72 C 0.953(3) 0.927(3) 0.4569(12) 0.179(15) Uani 0.5 1 d D U P B 1
H72A H 0.950556 0.970953 0.462707 0.214 Uiso 0.5 1 calc R U P B 1
H72B H 0.994222 0.918199 0.448431 0.214 Uiso 0.5 1 calc R U P B 1
C74 C 0.913(4) 0.890(4) 0.4019(11) 0.19(2) Uani 0.5 1 d D U P B 1
H74A H 0.953154 0.882600 0.394406 0.231 Uiso 0.5 1 calc R U P B 1
H74B H 0.878873 0.882129 0.387939 0.231 Uiso 0.5 1 calc R U P B 1
C73 C 0.904(3) 0.911(3) 0.4308(11) 0.187(18) Uani 0.5 1 d D U P B 1
H73 H 0.862339 0.917843 0.436944 0.225 Uiso 0.5 1 calc R U P B 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
I4 Cu2 2.643(3) . ?
I4 Cu4 2.711(4) 5_444 ?
I4 Cu3 2.725(4) 5_544 ?
I3 Cu1 2.667(3) . ?
I3 Cu4 2.754(4) 5_454 ?
I3 Cu3 2.677(4) 5_554 ?
I2 Cu1 2.755(4) 5_445 ?
I2 Cu2 2.696(4) 5_455 ?
I2 Cu3 2.646(3) . ?
I1 Cu1 2.688(4) 5_545 ?
I1 Cu2 2.758(4) 5 ?
I1 Cu4 2.665(4) . ?
Cu1 Cu2 2.653(5) 1_565 ?
Cu1 Cu4 2.566(4) 5_454 ?
Cu1 Cu3 2.634(4) 5_554 ?
Cu1 N1 1.994(19) . ?
Cu2 Cu4 2.568(4) 5_444 ?
Cu2 Cu3 2.615(4) 5_544 ?
Cu2 N4 1.992(11) . ?
Cu4 Cu3 2.674(5) 1_655 ?
Cu4 N6 2.022(19) . ?
Cu3 N5 2.02(2) . ?
N1 C4 1.30(3) . ?
N1 C1 1.35(3) . ?
C19 N2 1.38(3) . ?
C19 C14 1.38(3) . ?
C19 C18 1.33(3) . ?
C39 C40 1.20(3) . ?
C39 C23 1.45(3) . ?
N3 N2 1.378(16) . ?
N3 C27 1.36(2) . ?
N3 C20 1.364(13) . ?
C26 C25 1.389(13) . ?
C26 C31 1.395(13) . ?
C26 C27 1.400(13) . ?
N2 C11 1.38(2) . ?
C14 C15 1.41(3) . ?
C14 C12 1.49(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.35(3) . ?
C24 C23 1.41(4) . ?
C25 C20 1.387(13) . ?
C43 H43 0.9500 . ?
C43 N6 1.36(3) . ?
C43 C42 1.40(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.37(3) . ?
C10 C11 1.35(3) . ?
C44 H44 0.9500 . ?
C44 N6 1.32(3) . ?
C44 C45 1.39(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(13) . ?
C40 C41 1.38(3) . ?
C23 C22 1.42(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C50 N4 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 C52 1.3900 . ?
C48 C47 1.45(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 N4 1.3900 . ?
C47 C46 1.20(4) . ?
C32 C33 1.20(3) . ?
C32 C30 1.44(3) . ?
C27 C28 1.391(13) . ?
C5 H5 0.9500 . ?
C5 C3 1.44(4) . ?
C5 C4 1.45(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.45(4) . ?
C11 C12 1.46(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.33(3) . ?
C3 C2 1.40(4) . ?
C3 C6 1.41(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.43(3) . ?
C20 C21 1.43(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.30(3) . ?
C33 C34 1.42(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(13) . ?
C8 C13 1.30(3) . ?
C8 C7 1.44(3) . ?
C30 C29 1.391(13) . ?
C22 H22 0.9500 . ?
C22 C21 1.41(4) . ?
C34 C35 1.32(4) . ?
C34 C37 1.33(3) . ?
C29 H29 0.9500 . ?
C12 C13 1.40(3) . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.43(4) . ?
C16 C46 1.42(4) . ?
C41 C45 1.37(3) . ?
C41 C42 1.32(4) . ?
C13 H13 0.9500 . ?
N5 C36 1.35(3) . ?
N5 C38 1.27(3) . ?
C6 C7 1.18(3) . ?
C45 H45 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.40(3) . ?
C1 H1 0.9500 . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.37(3) . ?
C42 H42 0.9500 . ?
C37 H37 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C57 1.52(3) . ?
C59 C61 1.53(3) . ?
C57 C58 1.3900 . ?
C57 C56 1.3900 . ?
C58 H58 0.9500 . ?
C58 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 O25 1.39(3) . ?
C55 C56 1.3900 . ?
C55 O21 1.40(3) . ?
C56 H56 0.9500 . ?
O21 C60 1.40(3) . ?
O25 H25 0.8400 . ?
C62 H62A 0.9500 . ?
C62 H62B 0.9500 . ?
C62 C61 1.30(3) . ?
C61 H61 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O69 C64 1.40(6) . ?
O69 C71 1.55(9) . ?
C68 C67 1.3900 . ?
C68 C63 1.3900 . ?
C68 C72 1.56(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C65 O70 1.30(6) . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
O70 H70 0.8400 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.55(3) . ?
C74 H74A 0.9500 . ?
C74 H74B 0.9500 . ?
C74 C73 1.29(3) . ?
C73 H73 0.9500 . ?

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 I4 Cu4 57.29(10) . 5_444 ?
Cu2 I4 Cu3 58.29(10) . 5_544 ?
Cu4 I4 Cu3 58.93(11) 5_444 5_544 ?
Cu1 I3 Cu4 56.48(10) . 5_454 ?
Cu1 I3 Cu3 59.07(10) . 5_554 ?
Cu3 I3 Cu4 58.97(11) 5_554 5_454 ?
Cu2 I2 Cu1 58.24(11) 5_455 5_445 ?
Cu3 I2 Cu1 58.35(9) . 5_445 ?
Cu3 I2 Cu2 58.61(10) . 5_455 ?
Cu1 I1 Cu2 58.30(11) 5_545 5 ?
Cu4 I1 Cu1 57.30(10) . 5_545 ?
Cu4 I1 Cu2 56.49(9) . 5 ?
I3 Cu1 I2 111.55(13) . 5_554 ?
I3 Cu1 I1 116.59(13) . 5_454 ?
I1 Cu1 I2 113.44(13) 5_454 5_554 ?
Cu2 Cu1 I3 110.08(12) 1_565 . ?
Cu2 Cu1 I2 59.78(11) 1_565 5_554 ?
Cu2 Cu1 I1 62.17(12) 1_565 5_454 ?
Cu4 Cu1 I3 63.47(10) 5_454 . ?
Cu4 Cu1 I2 109.33(15) 5_454 5_554 ?
Cu4 Cu1 I1 60.91(12) 5_454 5_454 ?
Cu4 Cu1 Cu2 58.91(14) 5_454 1_565 ?
Cu4 Cu1 Cu3 61.87(14) 5_454 5_554 ?
Cu3 Cu1 I3 60.65(9) 5_554 . ?
Cu3 Cu1 I2 58.76(11) 5_554 5_554 ?
Cu3 Cu1 I1 112.47(15) 5_554 5_454 ?
Cu3 Cu1 Cu2 59.28(13) 5_554 1_565 ?
N1 Cu1 I3 108.7(6) . . ?
N1 Cu1 I2 99.6(6) . 5_554 ?
N1 Cu1 I1 105.3(6) . 5_454 ?
N1 Cu1 Cu2 140.7(6) . 1_565 ?
N1 Cu1 Cu4 151.0(6) . 5_454 ?
N1 Cu1 Cu3 141.5(7) . 5_554 ?
I4 Cu2 I2 113.97(13) . 5_544 ?
I4 Cu2 I1 114.95(13) . 5_444 ?
I4 Cu2 Cu1 111.03(12) . 1_545 ?
I2 Cu2 I1 113.07(13) 5_544 5_444 ?
Cu1 Cu2 I2 61.98(12) 1_545 5_544 ?
Cu1 Cu2 I1 59.53(12) 1_545 5_444 ?
Cu4 Cu2 I4 62.69(10) 5_444 . ?
Cu4 Cu2 I2 111.13(16) 5_444 5_544 ?
Cu4 Cu2 I1 59.94(11) 5_444 5_444 ?
Cu4 Cu2 Cu1 58.86(14) 5_444 1_545 ?
Cu4 Cu2 Cu3 62.11(14) 5_444 5_544 ?
Cu3 Cu2 I4 62.42(10) 5_544 . ?
Cu3 Cu2 I2 59.73(11) 5_544 5_544 ?
Cu3 Cu2 I1 110.85(15) 5_544 5_444 ?
Cu3 Cu2 Cu1 60.00(14) 5_544 1_545 ?
N4 Cu2 I4 110.0(5) . . ?
N4 Cu2 I2 106.3(5) . 5_544 ?
N4 Cu2 I1 96.8(5) . 5_444 ?
N4 Cu2 Cu1 138.4(5) . 1_545 ?
N4 Cu2 Cu4 141.4(5) . 5_444 ?
N4 Cu2 Cu3 152.1(5) . 5_544 ?
I4 Cu4 I3 111.56(13) 5 5_545 ?
I1 Cu4 I4 115.78(13) . 5 ?
I1 Cu4 I3 114.41(13) . 5_545 ?
I1 Cu4 Cu3 111.93(12) . 1_655 ?
Cu1 Cu4 I4 111.59(15) 5_545 5 ?
Cu1 Cu4 I3 60.05(11) 5_545 5_545 ?
Cu1 Cu4 I1 61.80(10) 5_545 . ?
Cu1 Cu4 Cu2 62.23(14) 5_545 5 ?
Cu1 Cu4 Cu3 60.32(14) 5_545 1_655 ?
Cu2 Cu4 I4 60.02(11) 5 5 ?
Cu2 Cu4 I3 109.98(15) 5 5_545 ?
Cu2 Cu4 I1 63.57(10) 5 . ?
Cu2 Cu4 Cu3 59.81(14) 5 1_655 ?
Cu3 Cu4 I4 60.79(11) 1_655 5 ?
Cu3 Cu4 I3 59.07(12) 1_655 5_545 ?
N6 Cu4 I4 107.6(6) . 5 ?
N6 Cu4 I3 97.6(7) . 5_545 ?
N6 Cu4 I1 108.0(6) . . ?
N6 Cu4 Cu1 139.8(6) . 5_545 ?
N6 Cu4 Cu2 152.3(7) . 5 ?
N6 Cu4 Cu3 139.3(6) . 1_655 ?
I3 Cu3 I4 113.57(13) 5_445 5_455 ?
I2 Cu3 I4 112.94(13) . 5_455 ?
I2 Cu3 I3 114.76(13) . 5_445 ?
I2 Cu3 Cu4 109.41(12) . 1_455 ?
Cu1 Cu3 I4 109.08(15) 5_445 5_455 ?
Cu1 Cu3 I3 60.28(11) 5_445 5_445 ?
Cu1 Cu3 I2 62.89(10) 5_445 . ?
Cu1 Cu3 Cu4 57.82(13) 5_445 1_455 ?
Cu2 Cu3 I4 59.29(11) 5_455 5_455 ?
Cu2 Cu3 I3 110.96(15) 5_455 5_445 ?
Cu2 Cu3 I2 61.66(10) 5_455 . ?
Cu2 Cu3 Cu1 60.71(14) 5_455 5_445 ?
Cu2 Cu3 Cu4 58.07(14) 5_455 1_455 ?
Cu4 Cu3 I4 60.28(12) 1_455 5_455 ?
Cu4 Cu3 I3 61.96(12) 1_455 5_445 ?
N5 Cu3 I4 101.8(6) . 5_455 ?
N5 Cu3 I3 101.6(6) . 5_445 ?
N5 Cu3 I2 110.6(6) . . ?
N5 Cu3 Cu1 148.4(7) . 5_445 ?
N5 Cu3 Cu2 146.7(6) . 5_455 ?
N5 Cu3 Cu4 139.9(6) . 1_455 ?
C4 N1 Cu1 120.5(16) . . ?
C4 N1 C1 120(2) . . ?
C1 N1 Cu1 119.1(17) . . ?
C14 C19 N2 108.6(18) . . ?
C18 C19 N2 128.5(17) . . ?
C18 C19 C14 122.9(19) . . ?
C40 C39 C23 176(3) . . ?
C27 N3 N2 126.3(14) . . ?
C27 N3 C20 108.7(14) . . ?
C20 N3 N2 124.9(15) . . ?
C25 C26 C31 134.5(15) . . ?
C25 C26 C27 108.4(13) . . ?
C31 C26 C27 117.0(16) . . ?
C19 N2 C11 112.0(15) . . ?
N3 N2 C19 126.0(16) . . ?
N3 N2 C11 122.0(17) . . ?
C19 C14 C15 119(2) . . ?
C19 C14 C12 107.8(17) . . ?
C15 C14 C12 132.6(19) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120(2) . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 134.3(16) . . ?
C24 C25 C20 119.5(17) . . ?
C20 C25 C26 106.1(13) . . ?
N6 C43 H43 120.9 . . ?
N6 C43 C42 118(3) . . ?
C42 C43 H43 120.9 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119(2) . . ?
N6 C44 H44 119.3 . . ?
N6 C44 C45 121(2) . . ?
C45 C44 H44 119.3 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(18) . . ?
C30 C31 H31 119.9 . . ?
C39 C40 C41 175(3) . . ?
C24 C23 C39 121(2) . . ?
C24 C23 C22 122(2) . . ?
C22 C23 C39 116(3) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 N4 120.0 . . ?
N4 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 C47 119.0(14) . . ?
C52 C48 C49 120.0 . . ?
C52 C48 C47 120.8(15) . . ?
C48 C52 H52 120.0 . . ?
C51 C52 C48 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 N4 120.0 . . ?
N4 C51 H51 120.0 . . ?
C50 N4 Cu2 122.6(8) . . ?
C51 N4 Cu2 117.4(8) . . ?
C51 N4 C50 120.0 . . ?
C43 N6 Cu4 119.3(17) . . ?
C44 N6 Cu4 122.0(16) . . ?
C44 N6 C43 118(2) . . ?
C46 C47 C48 175(3) . . ?
C33 C32 C30 177(3) . . ?
N3 C27 C26 107.4(15) . . ?
N3 C27 C28 129.0(14) . . ?
C28 C27 C26 123.7(17) . . ?
C3 C5 H5 121.6 . . ?
C3 C5 C4 117(3) . . ?
C4 C5 H5 121.6 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120(2) . . ?
C8 C9 H9 119.9 . . ?
N2 C11 C12 106.8(19) . . ?
C10 C11 N2 131.9(18) . . ?
C10 C11 C12 121.3(19) . . ?
C19 C18 H18 122.3 . . ?
C17 C18 C19 115(2) . . ?
C17 C18 H18 122.3 . . ?
C2 C3 C5 118(2) . . ?
C2 C3 C6 124(3) . . ?
C6 C3 C5 119(3) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 121(2) . . ?
C1 C2 H2 119.6 . . ?
N3 C20 C25 109.3(15) . . ?
N3 C20 C21 128.0(16) . . ?
C25 C20 C21 122.5(16) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 119(2) . . ?
C16 C15 H15 120.6 . . ?
C32 C33 C34 175(4) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.3(18) . . ?
C29 C28 H28 121.4 . . ?
C13 C8 C9 121(2) . . ?
C13 C8 C7 122(2) . . ?
C7 C8 C9 117(2) . . ?
C31 C30 C32 121.2(18) . . ?
C31 C30 C29 120.6(19) . . ?
C29 C30 C32 118.0(19) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 C23 117(2) . . ?
C21 C22 H22 121.3 . . ?
C35 C34 C33 120(2) . . ?
C35 C34 C37 115(2) . . ?
C37 C34 C33 125(3) . . ?
C28 C29 C30 121.1(18) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C11 C12 C14 104.9(17) . . ?
C13 C12 C14 137.7(19) . . ?
C13 C12 C11 117(2) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21 120.9 . . ?
N1 C4 C5 124(2) . . ?
N1 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C18 C17 H17 117.5 . . ?
C18 C17 C16 125(3) . . ?
C16 C17 H17 117.5 . . ?
C15 C16 C17 118(2) . . ?
C15 C16 C46 122(3) . . ?
C46 C16 C17 120(3) . . ?
C45 C41 C40 124(2) . . ?
C42 C41 C40 122(2) . . ?
C42 C41 C45 114(2) . . ?
C8 C13 C12 121(2) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C36 N5 Cu3 118.9(17) . . ?
C38 N5 Cu3 126.1(17) . . ?
C38 N5 C36 115(2) . . ?
C7 C6 C3 176(3) . . ?
C47 C46 C16 179(3) . . ?
C44 C45 H45 119.2 . . ?
C41 C45 C44 122(2) . . ?
C41 C45 H45 119.2 . . ?
C34 C35 H35 117.6 . . ?
C34 C35 C36 125(2) . . ?
C36 C35 H35 117.6 . . ?
N1 C1 C2 121(2) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N5 C36 C35 118(3) . . ?
N5 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N5 C38 H38 116.0 . . ?
N5 C38 C37 128(2) . . ?
C37 C38 H38 116.0 . . ?
C43 C42 H42 117.3 . . ?
C41 C42 C43 125(3) . . ?
C41 C42 H42 117.3 . . ?
C34 C37 C38 118(2) . . ?
C34 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C6 C7 C8 178(3) . . ?
H59A C59 H59B 107.7 . . ?
C57 C59 H59A 108.9 . . ?
C57 C59 H59B 108.9 . . ?
C57 C59 C61 113(2) . . ?
C61 C59 H59A 108.9 . . ?
C61 C59 H59B 108.9 . . ?
C58 C57 C59 127(4) . . ?
C58 C57 C56 120.0 . . ?
C56 C57 C59 113(4) . . ?
C57 C58 H58 120.0 . . ?
C53 C58 C57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C58 C53 H53 120.0 . . ?
C58 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
O25 C54 C53 112(4) . . ?
O25 C54 C55 128(4) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 O21 110(4) . . ?
C56 C55 O21 129(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C60 O21 C55 99(5) . . ?
C54 O25 H25 109.5 . . ?
H62A C62 H62B 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C61 C62 H62B 120.0 . . ?
C59 C61 H61 116.2 . . ?
C62 C61 C59 128(4) . . ?
C62 C61 H61 116.2 . . ?
O21 C60 H60A 109.5 . . ?
O21 C60 H60B 109.5 . . ?
O21 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 O69 C71 117(4) . . ?
C67 C68 C63 120.0 . . ?
C67 C68 C72 125(4) . . ?
C63 C68 C72 115(4) . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C64 C65 C66 120.0 . . ?
O70 C65 C66 118.6(12) . . ?
O70 C65 C64 120.9(12) . . ?
C65 C64 O69 120.7(11) . . ?
C65 C64 C63 120.0 . . ?
C63 C64 O69 119.2(11) . . ?
C68 C63 H63 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 O70 H70 109.5 . . ?
O69 C71 H71A 109.5 . . ?
O69 C71 H71B 109.5 . . ?
O69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 110.3 . . ?
C68 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
C73 C72 C68 107(2) . . ?
C73 C72 H72A 110.3 . . ?
C73 C72 H72B 110.3 . . ?
H74A C74 H74B 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C73 C74 H74B 120.0 . . ?
C72 C73 H73 116.3 . . ?
C74 C73 C72 127(4) . . ?
C74 C73 H73 116.3 . . ?

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 N1 C4 C5 176(2) . . . . ?
Cu1 N1 C1 C2 -178(2) . . . . ?
Cu3 N5 C36 C35 -179.9(19) . . . . ?
Cu3 N5 C38 C37 179(2) . . . . ?
C19 N2 C11 C10 -178(3) . . . . ?
C19 N2 C11 C12 0(2) . . . . ?
C19 C14 C15 C16 7(4) . . . . ?
C19 C14 C12 C11 -1(3) . . . . ?
C19 C14 C12 C13 180(2) . . . . ?
C19 C18 C17 C16 -3(4) . . . . ?
C39 C23 C22 C21 178(2) . . . . ?
N3 N2 C11 C10 5(4) . . . . ?
N3 N2 C11 C12 -177.0(17) . . . . ?
N3 C27 C28 C29 180(2) . . . . ?
N3 C20 C21 C22 -177(2) . . . . ?
C26 C25 C20 N3 -1(2) . . . . ?
C26 C25 C20 C21 -177(2) . . . . ?
C26 C31 C30 C32 -179(2) . . . . ?
C26 C31 C30 C29 -4(4) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
N2 C19 C14 C15 177(2) . . . . ?
N2 C19 C14 C12 0(3) . . . . ?
N2 C19 C18 C17 -179(2) . . . . ?
N2 N3 C27 C26 176.2(19) . . . . ?
N2 N3 C27 C28 -3(3) . . . . ?
N2 N3 C20 C25 -176.2(18) . . . . ?
N2 N3 C20 C21 -1(3) . . . . ?
N2 C11 C12 C14 0(2) . . . . ?
N2 C11 C12 C13 -179.8(19) . . . . ?
C14 C19 N2 N3 176.5(18) . . . . ?
C14 C19 N2 C11 0(2) . . . . ?
C14 C19 C18 C17 0(4) . . . . ?
C14 C15 C16 C17 -9(4) . . . . ?
C14 C15 C16 C46 178(3) . . . . ?
C14 C12 C13 C8 180(3) . . . . ?
C24 C25 C20 N3 180(2) . . . . ?
C24 C25 C20 C21 4(3) . . . . ?
C24 C23 C22 C21 7(4) . . . . ?
C25 C26 C31 C30 180(2) . . . . ?
C25 C26 C27 N3 2(2) . . . . ?
C25 C26 C27 C28 -179(2) . . . . ?
C25 C24 C23 C39 -176(2) . . . . ?
C25 C24 C23 C22 -6(4) . . . . ?
C25 C20 C21 C22 -2(4) . . . . ?
C10 C9 C8 C13 4(4) . . . . ?
C10 C9 C8 C7 -172(2) . . . . ?
C10 C11 C12 C14 178(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C31 C26 C25 C24 1(5) . . . . ?
C31 C26 C25 C20 -178(3) . . . . ?
C31 C26 C27 N3 179.6(19) . . . . ?
C31 C26 C27 C28 -1(3) . . . . ?
C31 C30 C29 C28 3(4) . . . . ?
C40 C41 C45 C44 -177(3) . . . . ?
C40 C41 C42 C43 -180(3) . . . . ?
C23 C24 C25 C26 -179(2) . . . . ?
C23 C24 C25 C20 0(4) . . . . ?
C23 C22 C21 C20 -3(4) . . . . ?
C50 C49 C48 C52 0.0 . . . . ?
C50 C49 C48 C47 174.8(17) . . . . ?
C49 C50 N4 Cu2 179.6(11) . . . . ?
C49 C50 N4 C51 0.0 . . . . ?
C49 C48 C52 C51 0.0 . . . . ?
C48 C52 C51 N4 0.0 . . . . ?
C52 C51 N4 Cu2 -179.7(11) . . . . ?
C52 C51 N4 C50 0.0 . . . . ?
N4 C50 C49 C48 0.0 . . . . ?
N6 C43 C42 C41 1(4) . . . . ?
N6 C44 C45 C41 -8(4) . . . . ?
C47 C48 C52 C51 -174.8(17) . . . . ?
C32 C30 C29 C28 179(2) . . . . ?
C27 N3 N2 C19 -85(3) . . . . ?
C27 N3 N2 C11 91(3) . . . . ?
C27 N3 C20 C25 3(2) . . . . ?
C27 N3 C20 C21 178(2) . . . . ?
C27 C26 C25 C24 178(3) . . . . ?
C27 C26 C25 C20 0(3) . . . . ?
C27 C26 C31 C30 3(3) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C5 C3 C2 C1 0(4) . . . . ?
C9 C10 C11 N2 -178(2) . . . . ?
C9 C10 C11 C12 5(4) . . . . ?
C9 C8 C13 C12 -1(4) . . . . ?
C11 C10 C9 C8 -6(4) . . . . ?
C11 C12 C13 C8 0(3) . . . . ?
C18 C19 N2 N3 -4(4) . . . . ?
C18 C19 N2 C11 179(3) . . . . ?
C18 C19 C14 C15 -3(4) . . . . ?
C18 C19 C14 C12 -179(2) . . . . ?
C18 C17 C16 C15 7(5) . . . . ?
C18 C17 C16 C46 -180(3) . . . . ?
C3 C5 C4 N1 1(4) . . . . ?
C3 C2 C1 N1 2(4) . . . . ?
C20 N3 N2 C19 93(3) . . . . ?
C20 N3 N2 C11 -90(3) . . . . ?
C20 N3 C27 C26 -3(2) . . . . ?
C20 N3 C27 C28 178(2) . . . . ?
C15 C14 C12 C11 -176(2) . . . . ?
C15 C14 C12 C13 4(5) . . . . ?
C33 C34 C35 C36 -174(3) . . . . ?
C33 C34 C37 C38 174(3) . . . . ?
C34 C35 C36 N5 -6(4) . . . . ?
C12 C14 C15 C16 -177(3) . . . . ?
C4 N1 C1 C2 -2(4) . . . . ?
C4 C5 C3 C2 -1(4) . . . . ?
C4 C5 C3 C6 180(2) . . . . ?
N5 C38 C37 C34 7(5) . . . . ?
C6 C3 C2 C1 179(3) . . . . ?
C45 C44 N6 Cu4 -179(2) . . . . ?
C45 C44 N6 C43 9(4) . . . . ?
C45 C41 C42 C43 0(4) . . . . ?
C35 C34 C37 C38 -5(4) . . . . ?
C1 N1 C4 C5 0(4) . . . . ?
C36 N5 C38 C37 -8(4) . . . . ?
C38 N5 C36 C35 6(4) . . . . ?
C42 C43 N6 Cu4 -177.9(18) . . . . ?
C42 C43 N6 C44 -6(4) . . . . ?
C42 C41 C45 C44 3(4) . . . . ?
C37 C34 C35 C36 5(4) . . . . ?
C7 C8 C13 C12 174(2) . . . . ?
C59 C57 C58 C53 179.0(10) . . . . ?
C59 C57 C56 C55 -179.1(9) . . . . ?
C57 C59 C61 C62 -130(5) . . . . ?
C57 C58 C53 C54 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C53 C54 O25 179(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 O21 172(3) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 O21 C60 156(4) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C56 C55 O21 C60 -34(6) . . . . ?
O21 C55 C56 C57 -170(4) . . . . ?
O25 C54 C55 C56 -179(4) . . . . ?
O25 C54 C55 O21 -7(4) . . . . ?
C61 C59 C57 C58 97(4) . . . . ?
C61 C59 C57 C56 -84(4) . . . . ?
O69 C64 C63 C68 -179(4) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C68 C72 C73 C74 -121(6) . . . . ?
C67 C68 C63 C64 0.0 . . . . ?
C67 C68 C72 C73 -73(5) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C66 C65 O70 -172(4) . . . . ?
C66 C65 C64 O69 179(4) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C64 C63 C68 0.0 . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C63 C68 C72 C73 107(5) . . . . ?
O70 C65 C64 O69 -9(4) . . . . ?
O70 C65 C64 C63 172(4) . . . . ?
C71 O69 C64 C65 -170(5) . . . . ?
C71 O69 C64 C63 9(6) . . . . ?
C72 C68 C67 C66 179.8(10) . . . . ?
C72 C68 C63 C64 -179.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.629 -0.780 -0.260 7459.0 0.0 ?
2 0.000 0.000 0.509 7.3 0.5 ?
3 0.000 0.500 0.759 7.3 0.5 ?
4 0.083 0.341 0.841 18.1 0.0 ?
5 0.159 0.083 0.591 18.1 0.0 ?
6 0.341 0.417 0.091 18.1 0.0 ?
7 0.417 0.159 0.341 18.1 0.0 ?
8 0.500 0.000 0.259 7.3 0.5 ?
9 0.500 0.500 0.009 7.3 0.5 ?
10 0.583 0.841 0.341 18.1 0.0 ?
11 0.659 0.583 0.091 18.1 0.0 ?
12 0.841 0.917 0.591 18.1 0.0 ?
13 0.917 0.659 0.841 18.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.538(15)
2 0.462(15)


# start Validation Reply Form
_vrf_PLAT342_dsf_2               
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: This is due to the disorder of organic molecules.
;
_vrf_PLAT420_dsf_2               
;
PROBLEM:  D-H Bond Without Acceptor 
RESPONSE: The solvent molecules were removed by solvent 
mask. And the solvent molecules can be acted as acceptors.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_rsxqt
_database_code_depnum_ccdc_archive 'CCDC 2309583'
loop_
_audit_author_name
_audit_author_address
CMOF
;Jinan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H56 Cu8 I8 N12, 5(C10 H14 O), C10 H11 O'
_chemical_formula_sum            'C164 H137 Cu8 I8 N12 O6'
_chemical_formula_weight         3895.37
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   22.0104(3)
_cell_length_b                   22.0104(3)
_cell_length_c                   40.6103(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19674.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17144
_cell_measurement_temperature    129.98(10)
_cell_measurement_theta_max      69.8040
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.305
_exptl_absorpt_coefficient_mu    11.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7636
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            47293
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.862
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  61.00   0.50    2.00    --   42.30 -82.00 -60.00  186
  2  ω     97.00 132.00   0.50    2.00    --   42.30  77.00  90.00   70
  3  ω    -36.00  -5.00   0.50    2.00    --   42.30   0.00 -30.00   62
  4  ω     81.00 132.00   0.50    2.00    --   42.30  77.00-120.00  102
  5  ω     93.00 121.00   0.50    2.00    --   42.30   0.00 -30.00   56
  6  ω     80.00 132.00   0.50    2.00    --   42.30  77.00  30.00  104
  7  ω     54.00 180.00   0.50    3.00    --  101.60  38.00 -90.00  252
  8  ω     32.00 122.00   0.50    3.00    --  101.60 -64.00-180.00  180
  9  ω     77.00 136.00   0.50    3.00    --  101.60  50.00 120.00  118
 10  ω     89.00 167.00   0.50    3.00    --  101.60  82.00 150.00  156
 11  ω     16.00 130.00   0.50    3.00    --  101.60 -50.00  30.00  228
 12  ω    107.00 133.00   0.50    3.00    --  101.60  82.00-150.00   52
 13  ω     78.00 178.00   0.50    3.00    --  101.60  38.00-120.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0203447000
_diffrn_orient_matrix_UB_12      0.0293665000
_diffrn_orient_matrix_UB_13      0.0325641000
_diffrn_orient_matrix_UB_21      -0.0017690000
_diffrn_orient_matrix_UB_22      0.0625963000
_diffrn_orient_matrix_UB_23      -0.0169694000
_diffrn_orient_matrix_UB_31      -0.0669849000
_diffrn_orient_matrix_UB_32      -0.0107523000
_diffrn_orient_matrix_UB_33      -0.0094888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                15205
_reflns_number_total             18741
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 6094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         18741
_refine_ls_number_restraints     538
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.052
_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)+(0.0878P)²+25.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1D-C2D = C1C-C2C = C2E-C1E = C1B-C2B = C2A-C1A
 1.48 with sigma of 0.01
 O1E-C7E
 1.28 with sigma of 0.01
 C2E-C7E
 1.42 with sigma of 0.01
 C7E-C6E
 1.45 with sigma of 0.01
 C8A-C9A
 1.45 with sigma of 0.01
 O1C-C7C
 1.28 with sigma of 0.01
 C6A-C7A
 1.44 with sigma of 0.02
 C9E-C8E
 1.45 with sigma of 0.01
 C4B-C3B
 1.45 with sigma of 0.01
 C10B-C8B
 1.27 with sigma of 0.01
 C5D-C6D = C6B-C5B
 1.54 with sigma of 0.01
 C8D-C9D
 1.32 with sigma of 0.01
 C5B-C4B
 1.54 with sigma of 0.01
 C10D-C8D
 1.45 with sigma of 0.01
 C3A-C2A
 1.33 with sigma of 0.01
 C7B-C2B
 1.32 with sigma of 0.01
 C8B-C5B
 1.45 with sigma of 0.01
 C9B-C8B
 1.5 with sigma of 0.01
 C7B-C3B = C6B-C4B
 2.5 with sigma of 0.02
 O1B-C2B
 2.5 with sigma of 0.02
 C3B-C6B
 2.5 with sigma of 0.02
 C5B-C7B
 2.5 with sigma of 0.02
 C6B-C2B
 2.5 with sigma of 0.02
 C5B-C10B
 2.5 with sigma of 0.02
 C4B-C6B
 2.5 with sigma of 0.02
 C6E-C4E
 2.5 with sigma of 0.02
 C9E-C10E
 2.5 with sigma of 0.02
 C9A-C5A
 2.6 with sigma of 0.01
 C7A-C5A
 2.54 with sigma of 0.01
 C5B-C9B
 2.6 with sigma of 0.01
 O1E-C2E
 2.54 with sigma of 0.01
 C6E-O1E
 2.54 with sigma of 0.01
 C2E-C6E
 2.54 with sigma of 0.01
 C6B-C8B
 2.54 with sigma of 0.01
 C4B-C8B
 2.54 with sigma of 0.01
 C4B-C6B
 2 with sigma of 0.01
 C9B-C10B
 2.5 with sigma of 0.01
 C1C-C2C \\sim C1D-C2D \\sim C2E-C1E \\sim C1B-C2B \\sim C2A-C1A
 with sigma of 0.02
 C6C-C7C \\sim C6A-C7A
 with sigma of 0.02
3. Rigid bond restraints
 C2D, C3D, C7D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2D \\sim C3D: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C6B)
\\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C8B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(O1B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7E) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1E) = Uanis(C7E) = Uanis(C6E) = Uanis(C5E) = Uanis(C10E) = Uanis(C8E) =
Uanis(C9E) = Uanis(C2E)
Uanis(C8D) = Uanis(C10D) = Uanis(C9D) = Uanis(C3D)
Uanis(C6B) = Uanis(C5B) = Uanis(C4B) = Uanis(C7B) = Uanis(C10B) = Uanis(C8B) =
Uanis(C9B)
5. Rigid body (RIGU) restrains
 C10A, C4A, C3A, C5A, C2A, C6A, C8A, C7A, C1A, C9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9E, C8E, C5E, C10E, C4E, C6E, C3E, C7E, C2E, C1E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C9B, C7B, C2B, O1B, C6B, C1B, C3B, C5B, C4B, C8B, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C10A, C4A, C3A, C5A, C2A, C6A, C8A, C7A, C1A, C9A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10A, C4A, C3A, C5A, C2A, C8A, C6A, C7A, C1A, C9A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C10D, C2D, C1D, C7D, C3D, C6D, O1D, C4D, C65, C5D, C8D, C9D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10C, O1C, C7C, C2C, C6C, C1C, C3C, C5C, C4C, C8C, C9C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
6. Others
 Sof(H4DC)=Sof(H4DD)=Sof(H6DC)=Sof(H6DD)=Sof(C65)=Sof(H65)=1-FVAR(1)
 Sof(H4DA)=Sof(H4DB)=Sof(H6DA)=Sof(H6DB)=Sof(C5D)=Sof(H5D)=FVAR(1)
 Fixed Sof: O1C(0.5) C8E(0.5) C5E(0.5) H5E(0.5) C4E(0.5) H4EA(0.5) H4EB(0.5)
 C7C(0.5) C9E(0.5) H9EA(0.5) H9EB(0.5) H9EC(0.5) C10E(0.5) H10G(0.5) H10H(0.5)
 C6E(0.5) H6EA(0.5) H6EB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C1E(0.5) H1EA(0.5)
 H1EB(0.5) H1EC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10I(0.5)
 H10J(0.5) C8A(0.5) C3E(0.5) H3E(0.5) C3A(0.5) H3A(0.5) C7E(0.5) C7A(0.5)
 C2A(0.5) C2E(0.5) C5A(0.5) H5A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
 C6A(0.5) H6AA(0.5) H6AB(0.5) O1A(0.5) C2C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5)
 H1CC(0.5) C8C(0.5) C3C(0.5) H3C(0.5) C10C(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 C5C(0.5) H5C(0.5) C6C(0.5) H6CA(0.5) H6CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5)
 C9C(0.5) H9CA(0.5) H9CB(0.5) O1E(0.5) C7B(0.5) C2B(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) H1BC(0.5) O1B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) C5B(0.5) C8B(0.5)
 C10B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C3B(0.5) H3B(0.5) C4B(0.5)
 H4BA(0.5) H4BB(0.5)
7.a Ternary CH refined with riding coordinates:
 C5E(H5E), C65(H65), C5D(H5D), C5A(H5A), C5C(H5C)
7.b Secondary CH2 refined with riding coordinates:
 C4D(H4DC,H4DD), C4D(H4DA,H4DB), C4E(H4EA,H4EB), C6D(H6DC,H6DD), C6D(H6DA,
 H6DB), C6E(H6EA,H6EB), C4A(H4AA,H4AB), C6A(H6AA,H6AB), C6C(H6CA,H6CB),
 C4C(H4CA,H4CB), C6B(H6BA,H6BB), C4B(H4BA,H4BB)
7.c Me refined with riding coordinates:
 C9A(H9AA,H9AB,H9AC), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
7.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C30(H30), C10(H10), C31(H31), C13(H13), C23(H23), C9(H9),
 C5(H5), C28(H28), C39(H39), C19(H19), C1(H1), C27(H27), C2(H2), C4(H4),
 C45(H45), C26(H26), C25(H25), C24(H24), C51(H51), C43(H43), C35(H35), C52(H52),
  C36(H36), C49(H49), C42(H42), C3D(H3D), C50(H50), C3E(H3E), C3A(H3A),
 C3C(H3C), C3B(H3B)
7.e X=CH2 refined with riding coordinates:
 C9D(H9DA,H9DB), C10E(H10G,H10H), C10A(H10I,H10J), C9C(H9CA,H9CB)
7.f Idealised Me refined as rotating group:
 C1D(H1DA,H1DB,H1DC), C9E(H9EA,H9EB,H9EC), C10D(H10A,H10B,H10C), C1E(H1EA,H1EB,
 H1EC), C1C(H1CA,H1CB,H1CC), C10C(H10D,H10E,H10F), C9B(H9BA,H9BB,H9BC)
;
_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
I3 I 0.18983(4) 0.77135(4) 0.79167(2) 0.06255(19) Uani 1 1 d . . . . .
I4 I 0.98505(4) 0.78579(4) 0.78467(2) 0.0640(2) Uani 1 1 d . . . . .
I2 I 0.59317(4) 1.17123(4) 0.21133(2) 0.0637(2) Uani 1 1 d . . . . .
I1 I 0.60499(4) 0.37588(4) 0.20825(2) 0.0651(2) Uani 1 1 d . . . . .
Cu2 Cu 0.58464(9) 1.21762(8) 0.27178(4) 0.0615(4) Uani 1 1 d . . . . .
Cu4 Cu 1.03512(8) 0.77786(9) 0.72450(4) 0.0649(4) Uani 1 1 d . . . . .
Cu3 Cu 0.15679(8) 0.77110(9) 0.72901(4) 0.0648(4) Uani 1 1 d . . . . .
Cu1 Cu 0.59360(9) 0.33743(8) 0.26950(4) 0.0646(4) Uani 1 1 d . . . . .
N6 N 0.5910(4) 0.7741(4) 0.5153(2) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.5818(6) 0.8874(5) 0.4727(3) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.584281 0.897783 0.494894 0.075 Uiso 1 1 calc R U . . .
N1 N 0.5874(5) 0.4096(5) 0.2998(3) 0.065(2) Uani 1 1 d . . . . .
N4 N 0.9663(5) 0.7729(5) 0.6919(2) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.5775(6) 0.9307(6) 0.4491(3) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.576818 0.971345 0.455309 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5823(5) 0.8270(5) 0.4628(3) 0.055(2) Uani 1 1 d . . . . .
C40 C 0.5649(5) 0.7668(5) 0.5685(3) 0.057(3) Uani 1 1 d . . . . .
N5 N 0.5876(5) 0.7759(4) 0.4817(2) 0.061(2) Uani 1 1 d . . . . .
C11 C 0.5879(6) 0.7244(5) 0.4613(3) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.5780(5) 1.1489(4) 0.3040(2) 0.060(2) Uani 1 1 d . . . . .
C30 C 0.8606(6) 0.7643(6) 0.6799(3) 0.066(3) Uani 1 1 d . . . . .
H30 H 0.821064 0.759042 0.687443 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6283(5) 0.7714(5) 0.5668(3) 0.055(2) Uani 1 1 d . . . . .
C22 C 0.5748(6) 1.0532(6) 0.3494(3) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.5931(7) 0.6640(6) 0.4703(3) 0.076(4) Uani 1 1 d . . . . .
H10 H 0.597180 0.652148 0.492181 0.092 Uiso 1 1 calc R U . . .
C31 C 0.9079(6) 0.7664(6) 0.7017(3) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.899702 0.763245 0.724141 0.082 Uiso 1 1 calc R U . . .
C21 C 0.5741(6) 1.0035(6) 0.3728(3) 0.068(3) Uani 1 1 d . . . . .
C13 C 0.5829(6) 0.7012(6) 0.4037(3) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.580184 0.713277 0.381802 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5728(6) 1.1132(6) 0.3597(3) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.570664 1.122825 0.382008 0.080 Uiso 1 1 calc R U . . .
N3 N 0.2297(5) 0.7662(6) 0.6992(3) 0.073(3) Uani 1 1 d . . . . .
C14 C 0.5799(5) 0.8101(5) 0.4301(3) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.5742(6) 0.9629(6) 0.3920(3) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.5863(7) 0.6402(7) 0.4115(3) 0.078(4) Uani 1 1 d . . . . .
C9 C 0.5919(7) 0.6225(6) 0.4449(3) 0.077(4) Uani 1 1 d . . . . .
H9 H 0.594871 0.581345 0.449878 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7829(6) 0.7754(7) 0.6034(3) 0.074(3) Uani 1 1 d . . . . .
C29 C 0.8718(6) 0.7701(6) 0.6464(3) 0.065(3) Uani 1 1 d . . . . .
C32 C 0.8237(6) 0.7713(7) 0.6233(3) 0.073(3) Uani 1 1 d . . . . .
C18 C 0.5742(6) 0.9160(6) 0.4157(3) 0.062(3) Uani 1 1 d . . . . .
C5 C 0.5884(7) 0.3996(6) 0.3325(3) 0.075(4) Uani 1 1 d . . . . .
H5 H 0.591065 0.359697 0.339922 0.090 Uiso 1 1 calc R U . . .
C28 C 0.9327(6) 0.7746(6) 0.6363(3) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.942493 0.775862 0.614020 0.079 Uiso 1 1 calc R U . . .
C41 C 0.5417(6) 0.7678(5) 0.5361(3) 0.057(3) Uani 1 1 d . . . . .
C39 C 0.6749(6) 0.7727(6) 0.5902(3) 0.062(3) Uani 1 1 d . . . . .
H39 H 0.666035 0.770822 0.612552 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5821(7) 0.5549(7) 0.3677(4) 0.084(4) Uani 1 1 d . . . . .
C2D C 0.8927(13) 0.8924(13) 0.5257(5) 0.143(4) Uani 1 1 d D U . . .
C12 C 0.5835(5) 0.7447(6) 0.4288(3) 0.059(3) Uani 1 1 d . . . . .
C19 C 0.5762(5) 0.8554(6) 0.4058(3) 0.059(3) Uani 1 1 d . . . . .
H19 H 0.575161 0.845222 0.383577 0.070 Uiso 1 1 calc R U . . .
C37 C 0.6447(5) 0.7771(5) 0.5335(3) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.5819(6) 0.4664(6) 0.2897(3) 0.067(3) Uani 1 1 d . . . . .
H1 H 0.580688 0.473641 0.267191 0.081 Uiso 1 1 calc R U . . .
C34 C 0.7346(6) 0.7768(6) 0.5794(3) 0.065(3) Uani 1 1 d . . . . .
O1D O 0.9372(9) 0.7986(8) 0.5405(4) 0.151(6) Uani 1 1 d . . . . .
C27 C 0.9769(6) 0.7772(6) 0.6594(3) 0.067(3) Uani 1 1 d . . . . .
H27 H 1.016765 0.782200 0.652393 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5857(7) 0.5941(7) 0.3869(3) 0.078(4) Uani 1 1 d . . . . .
C44 C 0.4608(6) 0.7574(6) 0.5869(3) 0.067(3) Uani 1 1 d . . . . .
C1D C 0.8723(7) 0.9031(9) 0.5596(4) 0.100(4) Uani 1 1 d D . . . .
H1DA H 0.856887 0.865948 0.568760 0.150 Uiso 1 1 calc R U . . .
H1DB H 0.840824 0.933278 0.559664 0.150 Uiso 1 1 calc R U . . .
H1DC H 0.905913 0.917110 0.572660 0.150 Uiso 1 1 calc R U . . .
C2 C 0.5780(6) 0.5162(6) 0.3109(3) 0.067(3) Uani 1 1 d . . . . .
H2 H 0.573226 0.555406 0.302670 0.080 Uiso 1 1 calc R U . . .
C4 C 0.5858(8) 0.4455(7) 0.3553(3) 0.084(4) Uani 1 1 d . . . . .
H4 H 0.586938 0.436640 0.377652 0.100 Uiso 1 1 calc R U . . .
C45 C 0.5224(6) 0.7613(6) 0.5939(3) 0.065(3) Uani 1 1 d . . . . .
H45 H 0.535511 0.760313 0.615669 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5781(7) 1.0423(6) 0.3158(4) 0.080(4) Uani 1 1 d . . . . .
H26 H 0.579160 1.002542 0.308064 0.096 Uiso 1 1 calc R U . . .
C3 C 0.5815(6) 0.5054(6) 0.3446(3) 0.070(3) Uani 1 1 d . . . . .
C25 C 0.5797(7) 1.0892(6) 0.2940(3) 0.074(3) Uani 1 1 d . . . . .
H25 H 0.582083 1.080653 0.271629 0.089 Uiso 1 1 calc R U . . .
C24 C 0.5741(7) 1.1592(6) 0.3356(3) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.572053 1.199342 0.342672 0.087 Uiso 1 1 calc R U . . .
C51 C 0.2851(6) 0.7502(8) 0.7096(3) 0.087(4) Uani 1 1 d . . . . .
H51 H 0.291179 0.742038 0.731871 0.104 Uiso 1 1 calc R U . . .
C46 C 0.4170(7) 0.7547(8) 0.6116(4) 0.085(4) Uani 1 1 d . . . . .
C43 C 0.4416(6) 0.7582(6) 0.5535(3) 0.069(3) Uani 1 1 d . . . . .
H43 H 0.400354 0.754926 0.548861 0.083 Uiso 1 1 calc R U . . .
C7D C 0.9262(10) 0.8351(11) 0.5186(5) 0.115(5) Uani 1 1 d . U . . .
O1C O 0.8160(9) 0.7395(9) 0.4725(5) 0.086(5) Uani 0.5 1 d D . P . .
C48 C 0.3267(6) 0.7577(8) 0.6551(3) 0.077(4) Uani 1 1 d . . . . .
C47 C 0.3766(7) 0.7554(8) 0.6326(4) 0.086(4) Uani 1 1 d . . . . .
C35 C 0.7490(6) 0.7810(7) 0.5462(3) 0.070(3) Uani 1 1 d . . . . .
H35 H 0.789573 0.783582 0.539860 0.084 Uiso 1 1 calc R U . . .
C52 C 0.3334(6) 0.7456(9) 0.6881(4) 0.097(5) Uani 1 1 d . . . . .
H52 H 0.371286 0.734015 0.696046 0.116 Uiso 1 1 calc R U . . .
C36 C 0.7045(6) 0.7814(6) 0.5224(3) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.713711 0.784470 0.500160 0.080 Uiso 1 1 calc R U . . .
C49 C 0.2717(8) 0.7726(10) 0.6455(4) 0.106(6) Uani 1 1 d . . . . .
H49 H 0.264842 0.779830 0.623219 0.128 Uiso 1 1 calc R U . . .
C42 C 0.4812(6) 0.7635(6) 0.5285(3) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.467912 0.764249 0.506708 0.077 Uiso 1 1 calc R U . . .
C3D C 0.8844(13) 0.9289(13) 0.5018(6) 0.146(4) Uani 1 1 d . U . . .
H3D H 0.865103 0.964998 0.507411 0.175 Uiso 1 1 calc R U . . .
C4D C 0.9009(10) 0.9229(10) 0.4661(5) 0.125(6) Uani 1 1 d . . . . .
H4DC H 0.868199 0.939531 0.452847 0.150 Uiso 0.58(4) 1 calc R U P A 2
H4DD H 0.937013 0.946994 0.461804 0.150 Uiso 0.58(4) 1 calc R U P A 2
H4DA H 0.909370 0.962750 0.456908 0.150 Uiso 0.42(4) 1 calc R U P A 1
H4DB H 0.867203 0.905373 0.453993 0.150 Uiso 0.42(4) 1 calc R U P A 1
C50 C 0.2247(8) 0.7778(11) 0.6667(4) 0.110(7) Uani 1 1 d . . . . .
H50 H 0.187175 0.790027 0.658583 0.133 Uiso 1 1 calc R U . . .
C8E C 1.090(3) 0.689(2) 0.5882(14) 0.156(6) Uani 0.5 1 d D . P . .
C5E C 1.091(3) 0.694(3) 0.5492(14) 0.156(6) Uani 0.5 1 d . . P . .
H5E H 1.125928 0.670512 0.541332 0.187 Uiso 0.5 1 calc R U P . .
C4E C 1.0972(17) 0.7498(19) 0.5390(12) 0.130(8) Uani 0.5 1 d D . P . .
H4EA H 1.135635 0.766354 0.546528 0.156 Uiso 0.5 1 calc R U P . .
H4EB H 1.064644 0.775012 0.547538 0.156 Uiso 0.5 1 calc R U P . .
C7C C 0.8196(13) 0.6831(10) 0.4795(6) 0.079(6) Uani 0.5 1 d D . P . .
C6D C 0.9462(14) 0.8247(11) 0.4839(5) 0.151(8) Uani 1 1 d D . . . .
H6DC H 0.941474 0.781868 0.479012 0.181 Uiso 0.58(4) 1 calc R U P A 2
H6DD H 0.989246 0.833980 0.482530 0.181 Uiso 0.58(4) 1 calc R U P A 2
H6DA H 0.915263 0.800708 0.473004 0.181 Uiso 0.42(4) 1 calc R U P A 1
H6DB H 0.982942 0.800375 0.484519 0.181 Uiso 0.42(4) 1 calc R U P A 1
C65 C 0.912(3) 0.863(2) 0.4560(10) 0.140(8) Uani 0.58(4) 1 d . . P A 2
H65 H 0.872773 0.843016 0.451626 0.168 Uiso 0.58(4) 1 calc R U P A 2
C5D C 0.959(3) 0.8809(18) 0.4625(13) 0.132(8) Uani 0.42(4) 1 d D . P A 1
H5D H 0.997441 0.901361 0.467385 0.158 Uiso 0.42(4) 1 calc R U P A 1
C8D C 0.9526(11) 0.8574(12) 0.4241(6) 0.146(4) Uani 1 1 d D . . . .
C9E C 1.116(2) 0.744(2) 0.6015(13) 0.156(6) Uani 0.5 1 d D . P . .
H9EA H 1.159034 0.740710 0.602123 0.233 Uiso 0.5 1 calc R U P . .
H9EB H 1.100395 0.750895 0.623327 0.233 Uiso 0.5 1 calc R U P . .
H9EC H 1.104504 0.778008 0.587700 0.233 Uiso 0.5 1 calc R U P . .
C9D C 1.0010(11) 0.8879(11) 0.4125(6) 0.146(4) Uani 1 1 d D . . . .
H9DA H 1.012568 0.883681 0.390638 0.175 Uiso 1 1 calc R U . . .
H9DB H 1.022914 0.913369 0.426457 0.175 Uiso 1 1 calc R U . . .
C10D C 0.9120(12) 0.8153(11) 0.4066(6) 0.146(4) Uani 1 1 d D . . . .
H10A H 0.923922 0.774221 0.411239 0.218 Uiso 1 1 calc R U . . .
H10B H 0.914705 0.822587 0.383346 0.218 Uiso 1 1 calc R U . . .
H10C H 0.870984 0.821632 0.413815 0.218 Uiso 1 1 calc R U . . .
C10E C 1.052(2) 0.653(2) 0.6026(14) 0.156(6) Uani 0.5 1 d D . P . .
H10G H 1.037918 0.662286 0.623711 0.187 Uiso 0.5 1 calc R U P . .
H10H H 1.037724 0.618841 0.591792 0.187 Uiso 0.5 1 calc R U P . .
C6E C 1.029(2) 0.665(2) 0.5313(7) 0.156(6) Uani 0.5 1 d D . P . .
H6EA H 1.020259 0.624574 0.539372 0.187 Uiso 0.5 1 calc R U P . .
H6EB H 0.993703 0.690806 0.535349 0.187 Uiso 0.5 1 calc R U P . .
C4A C 0.895(2) 0.422(3) 0.2763(14) 0.151(12) Uani 0.5 1 d . . P . .
H4AA H 0.865446 0.453294 0.280691 0.181 Uiso 0.5 1 calc R U P . .
H4AB H 0.934684 0.440221 0.273999 0.181 Uiso 0.5 1 calc R U P . .
C1E C 1.081(2) 0.716(2) 0.4471(9) 0.136(12) Uani 0.5 1 d D . P . .
H1EA H 1.041833 0.729239 0.439031 0.205 Uiso 0.5 1 calc R U P . .
H1EB H 1.089033 0.675904 0.439389 0.205 Uiso 0.5 1 calc R U P . .
H1EC H 1.111625 0.743449 0.439166 0.205 Uiso 0.5 1 calc R U P . .
C9A C 0.942(2) 0.436(3) 0.1974(11) 0.170(18) Uani 0.5 1 d D . P . .
H9AA H 0.971529 0.422146 0.213101 0.255 Uiso 0.5 1 calc R U P . .
H9AB H 0.951094 0.419432 0.176150 0.255 Uiso 0.5 1 calc R U P . .
H9AC H 0.944192 0.479983 0.196130 0.255 Uiso 0.5 1 calc R U P . .
C10A C 0.837(3) 0.424(2) 0.1976(17) 0.169(16) Uani 0.5 1 d . . P . .
H10I H 0.831288 0.445491 0.178085 0.202 Uiso 0.5 1 calc R U P . .
H10J H 0.803493 0.408003 0.208639 0.202 Uiso 0.5 1 calc R U P . .
C8A C 0.882(2) 0.418(2) 0.2076(15) 0.158(13) Uani 0.5 1 d D . P . .
C3E C 1.0953(17) 0.749(2) 0.5022(12) 0.121(8) Uani 0.5 1 d . . P . .
H3E H 1.110724 0.784207 0.493012 0.145 Uiso 0.5 1 calc R U P . .
C3A C 0.895(3) 0.371(3) 0.3072(19) 0.21(2) Uani 0.5 1 d D . P . .
H3A H 0.892258 0.387092 0.328175 0.249 Uiso 0.5 1 calc R U P . .
C7E C 1.045(2) 0.6640(17) 0.4952(7) 0.156(6) Uani 0.5 1 d D U P . .
C7A C 0.915(3) 0.291(3) 0.2716(18) 0.190(18) Uani 0.5 1 d D . P . .
C2A C 0.900(4) 0.310(3) 0.3062(19) 0.20(2) Uani 0.5 1 d D . P . .
C2E C 1.080(2) 0.7168(18) 0.4835(9) 0.156(6) Uani 0.5 1 d D . P . .
C5A C 0.877(3) 0.386(2) 0.2430(14) 0.188(15) Uani 0.5 1 d D . P . .
H5A H 0.836879 0.367578 0.245503 0.225 Uiso 0.5 1 calc R U P . .
C1A C 0.899(4) 0.267(3) 0.3342(16) 0.22(3) Uani 0.5 1 d D . P . .
H1AA H 0.902900 0.226396 0.326053 0.336 Uiso 0.5 1 calc R U P . .
H1AB H 0.932088 0.276029 0.348775 0.336 Uiso 0.5 1 calc R U P . .
H1AC H 0.861235 0.271098 0.345883 0.336 Uiso 0.5 1 calc R U P . .
C6A C 0.929(3) 0.332(3) 0.2444(14) 0.181(15) Uani 0.5 1 d D . P . .
H6AA H 0.929821 0.309731 0.223746 0.217 Uiso 0.5 1 calc R U P . .
H6AB H 0.969112 0.349778 0.247740 0.217 Uiso 0.5 1 calc R U P . .
O1A O 0.908(2) 0.238(2) 0.2695(14) 0.215(17) Uani 0.5 1 d . . P . .
C2C C 0.7876(13) 0.6395(15) 0.4613(6) 0.085(6) Uani 0.5 1 d D . P . .
C1C C 0.7498(15) 0.661(2) 0.4335(7) 0.116(11) Uani 0.5 1 d D . P . .
H1CA H 0.710392 0.672568 0.441514 0.174 Uiso 0.5 1 calc R U P . .
H1CB H 0.745734 0.629455 0.417488 0.174 Uiso 0.5 1 calc R U P . .
H1CC H 0.768904 0.695887 0.423494 0.174 Uiso 0.5 1 calc R U P . .
C8C C 0.894(2) 0.591(3) 0.5464(14) 0.144(13) Uani 0.5 1 d . . P . .
C3C C 0.793(2) 0.5865(19) 0.4716(9) 0.122(12) Uani 0.5 1 d . . P . .
H3C H 0.774333 0.557442 0.458500 0.146 Uiso 0.5 1 calc R U P . .
C10C C 0.893(2) 0.624(3) 0.5722(13) 0.17(2) Uani 0.5 1 d . . P . .
H10D H 0.858306 0.650066 0.571658 0.253 Uiso 0.5 1 calc R U P . .
H10E H 0.929429 0.647610 0.573229 0.253 Uiso 0.5 1 calc R U P . .
H10F H 0.890695 0.597955 0.591262 0.253 Uiso 0.5 1 calc R U P . .
C5C C 0.862(2) 0.6062(19) 0.5195(12) 0.134(14) Uani 0.5 1 d . . P . .
H5C H 0.897531 0.602765 0.504695 0.161 Uiso 0.5 1 calc R U P . .
C6C C 0.849(3) 0.6626(18) 0.5103(10) 0.16(2) Uani 0.5 1 d D . P . .
H6CA H 0.887265 0.684601 0.511331 0.195 Uiso 0.5 1 calc R U P . .
H6CB H 0.824189 0.678826 0.527957 0.195 Uiso 0.5 1 calc R U P . .
C4C C 0.824(2) 0.5614(19) 0.5006(10) 0.126(13) Uani 0.5 1 d . . P . .
H4CA H 0.850425 0.528316 0.493447 0.151 Uiso 0.5 1 calc R U P . .
H4CB H 0.794220 0.544580 0.515331 0.151 Uiso 0.5 1 calc R U P . .
C9C C 0.912(2) 0.540(3) 0.5528(15) 0.174(19) Uani 0.5 1 d . . P . .
H9CA H 0.923316 0.529756 0.574192 0.209 Uiso 0.5 1 calc R U P . .
H9CB H 0.915340 0.510897 0.536111 0.209 Uiso 0.5 1 calc R U P . .
O1E O 1.0272(16) 0.6171(14) 0.4760(7) 0.156(6) Uani 0.5 1 d D . P . .
C7B C 0.898(3) 0.5888(18) 0.3308(9) 0.183(8) Uani 0.5 1 d D U P . .
C2B C 0.894(3) 0.6458(17) 0.3428(11) 0.167(10) Uani 0.5 1 d D U P . .
C1B C 0.8888(19) 0.691(2) 0.3164(12) 0.145(12) Uani 0.5 1 d D U P . .
H1BA H 0.886293 0.731101 0.325912 0.218 Uiso 0.5 1 calc R U P . .
H1BB H 0.923764 0.688938 0.302342 0.218 Uiso 0.5 1 calc R U P . .
H1BC H 0.852807 0.683352 0.303752 0.218 Uiso 0.5 1 calc R U P . .
O1B O 0.898(2) 0.568(2) 0.2998(11) 0.205(14) Uani 0.5 1 d D U P . .
C6B C 0.925(3) 0.5445(15) 0.3574(8) 0.183(8) Uani 0.5 1 d D U P . .
H6BA H 0.926358 0.503515 0.348650 0.220 Uiso 0.5 1 calc R U P . .
H6BB H 0.966398 0.556658 0.362582 0.220 Uiso 0.5 1 calc R U P . .
C5B C 0.8873(17) 0.5452(16) 0.3885(8) 0.183(8) Uani 0.5 1 d D U P . .
C8B C 0.899(2) 0.4966(18) 0.4129(9) 0.183(8) Uani 0.5 1 d D U P . .
C10B C 0.857(2) 0.455(2) 0.4173(13) 0.183(8) Uani 0.5 1 d D U P . .
C9B C 0.946(2) 0.510(2) 0.4401(11) 0.183(8) Uani 0.5 1 d D U P . .
H9BA H 0.974520 0.539217 0.432276 0.275 Uiso 0.5 1 calc R U P . .
H9BB H 0.966652 0.472910 0.445710 0.275 Uiso 0.5 1 calc R U P . .
H9BC H 0.925328 0.525344 0.459161 0.275 Uiso 0.5 1 calc R U P . .
C3B C 0.912(3) 0.6577(15) 0.3750(11) 0.184(10) Uani 0.5 1 d D U P . .
H3B H 0.923012 0.696586 0.381591 0.221 Uiso 0.5 1 calc R U P . .
C4B C 0.913(3) 0.6076(15) 0.3979(9) 0.183(8) Uani 0.5 1 d D U P . .
H4BA H 0.890638 0.620799 0.417391 0.220 Uiso 0.5 1 calc R U P . .
H4BB H 0.954438 0.601566 0.404540 0.220 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu2 2.722(2) 5_445 ?
I3 Cu3 2.6465(19) . ?
I3 Cu1 2.723(2) 5_455 ?
I4 Cu2 2.707(2) 5_545 ?
I4 Cu4 2.686(2) . ?
I4 Cu1 2.717(2) 5 ?
I2 Cu2 2.6655(18) . ?
I2 Cu4 2.725(2) 5_454 ?
I2 Cu3 2.703(2) 5_554 ?
I1 Cu4 2.730(2) 5_444 ?
I1 Cu3 2.707(2) 5_544 ?
I1 Cu1 2.6394(19) . ?
Cu2 Cu4 2.575(2) 5_454 ?
Cu2 Cu3 2.631(2) 5_554 ?
Cu2 Cu1 2.646(3) 1_565 ?
Cu2 N2 2.004(9) . ?
Cu4 Cu3 2.688(3) 1_655 ?
Cu4 Cu1 2.592(2) 5 ?
Cu4 N4 2.015(10) . ?
Cu3 Cu1 2.602(2) 5_455 ?
Cu3 N3 2.013(11) . ?
Cu1 N1 2.014(10) . ?
N6 N5 1.366(11) . ?
N6 C41 1.382(15) . ?
N6 C37 1.396(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(17) . ?
C16 C15 1.390(17) . ?
N1 C5 1.344(16) . ?
N1 C1 1.321(16) . ?
N4 C31 1.354(17) . ?
N4 C27 1.342(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(17) . ?
C15 N5 1.367(14) . ?
C15 C14 1.381(15) . ?
C40 C38 1.401(17) . ?
C40 C41 1.412(15) . ?
C40 C45 1.397(16) . ?
N5 C11 1.403(15) . ?
C11 C10 1.384(18) . ?
C11 C12 1.399(16) . ?
N2 C25 1.375(16) . ?
N2 C24 1.308(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(17) . ?
C30 C29 1.389(17) . ?
C38 C39 1.398(16) . ?
C38 C37 1.404(16) . ?
C22 C21 1.449(17) . ?
C22 C23 1.388(18) . ?
C22 C26 1.387(19) . ?
C10 H10 0.9300 . ?
C10 C9 1.379(18) . ?
C31 H31 0.9300 . ?
C21 C20 1.187(17) . ?
C13 H13 0.9300 . ?
C13 C8 1.38(2) . ?
C13 C12 1.398(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.408(17) . ?
N3 C51 1.337(17) . ?
N3 C50 1.348(19) . ?
C14 C12 1.441(18) . ?
C14 C19 1.405(16) . ?
C20 C18 1.410(17) . ?
C8 C9 1.418(19) . ?
C8 C7 1.423(19) . ?
C9 H9 0.9300 . ?
C33 C32 1.211(18) . ?
C33 C34 1.443(17) . ?
C29 C32 1.414(17) . ?
C29 C28 1.405(19) . ?
C18 C19 1.393(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(19) . ?
C28 H28 0.9300 . ?
C28 C27 1.352(17) . ?
C41 C42 1.371(17) . ?
C39 H39 0.9300 . ?
C39 C34 1.389(18) . ?
C6 C7 1.168(19) . ?
C6 C3 1.437(19) . ?
C2D C1D 1.468(12) . ?
C2D C7D 1.49(3) . ?
C2D C3D 1.27(3) . ?
C19 H19 0.9300 . ?
C37 C36 1.394(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(17) . ?
C34 C35 1.389(17) . ?
O1D C7D 1.22(2) . ?
C27 H27 0.9300 . ?
C44 C45 1.389(18) . ?
C44 C46 1.393(19) . ?
C44 C43 1.418(18) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.392(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.39(2) . ?
C45 H45 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.360(19) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.38(2) . ?
C46 C47 1.23(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.345(18) . ?
C7D C6D 1.49(3) . ?
O1C C7C 1.276(14) . ?
C48 C47 1.432(19) . ?
C48 C52 1.37(2) . ?
C48 C49 1.31(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(18) . ?
C52 H52 0.9300 . ?
C36 H36 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.35(2) . ?
C42 H42 0.9300 . ?
C3D H3D 0.9300 . ?
C3D C4D 1.50(3) . ?
C4D H4DC 0.9700 . ?
C4D H4DD 0.9700 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C4D C65 1.41(4) . ?
C4D C5D 1.58(6) . ?
C50 H50 0.9300 . ?
C8E C5E 1.59(7) . ?
C8E C9E 1.445(14) . ?
C8E C10E 1.29(6) . ?
C5E H5E 0.9800 . ?
C5E C4E 1.31(6) . ?
C5E C6E 1.67(7) . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
C4E C3E 1.50(6) . ?
C7C C2C 1.40(4) . ?
C7C C6C 1.48(3) . ?
C6D H6DC 0.9700 . ?
C6D H6DD 0.9700 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C65 1.60(5) . ?
C6D C5D 1.539(14) . ?
C65 H65 0.9800 . ?
C65 C8D 1.58(5) . ?
C5D H5D 0.9800 . ?
C5D C8D 1.65(7) . ?
C8D C9D 1.345(13) . ?
C8D C10D 1.469(13) . ?
C9E H9EA 0.9600 . ?
C9E H9EB 0.9600 . ?
C9E H9EC 0.9600 . ?
C9D H9DA 0.9300 . ?
C9D H9DB 0.9300 . ?
C10D H10A 0.9600 . ?
C10D H10B 0.9600 . ?
C10D H10C 0.9600 . ?
C10E H10G 0.9300 . ?
C10E H10H 0.9300 . ?
C6E H6EA 0.9700 . ?
C6E H6EB 0.9700 . ?
C6E C7E 1.509(13) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C3A 1.68(8) . ?
C4A C5A 1.61(8) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C2E 1.481(12) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A C8A 1.445(15) . ?
C10A H10I 0.9300 . ?
C10A H10J 0.9300 . ?
C10A C8A 1.08(6) . ?
C8A C5A 1.61(7) . ?
C3E H3E 0.9300 . ?
C3E C2E 1.08(5) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.332(15) . ?
C7E C2E 1.482(13) . ?
C7E O1E 1.348(12) . ?
C7A C2A 1.51(9) . ?
C7A C6A 1.47(2) . ?
C7A O1A 1.18(7) . ?
C2A C1A 1.479(12) . ?
C5A H5A 0.9800 . ?
C5A C6A 1.65(7) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C2C C1C 1.481(12) . ?
C2C C3C 1.25(5) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C8C C10C 1.27(7) . ?
C8C C5C 1.34(6) . ?
C8C C9C 1.23(7) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.47(5) . ?
C10C H10D 0.9600 . ?
C10C H10E 0.9600 . ?
C10C H10F 0.9600 . ?
C5C H5C 0.9800 . ?
C5C C6C 1.33(5) . ?
C5C C4C 1.50(6) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C9C H9CA 0.9300 . ?
C9C H9CB 0.9300 . ?
C7B C2B 1.348(14) . ?
C7B O1B 1.34(4) . ?
C7B C6B 1.58(5) . ?
C2B C1B 1.471(12) . ?
C2B C3B 1.39(5) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C5B 1.513(14) . ?
C5B C8B 1.480(13) . ?
C5B C4B 1.529(14) . ?
C8B C10B 1.305(13) . ?
C8B C9B 1.539(13) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.442(14) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 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
Cu2 I3 Cu1 58.15(6) 5_445 5_455 ?
Cu3 I3 Cu2 58.68(5) . 5_445 ?
Cu3 I3 Cu1 57.95(5) . 5_455 ?
Cu2 I4 Cu1 58.40(6) 5_545 5 ?
Cu4 I4 Cu2 57.04(5) . 5_545 ?
Cu4 I4 Cu1 57.32(5) . 5 ?
Cu2 I2 Cu4 57.06(5) . 5_454 ?
Cu2 I2 Cu3 58.69(5) . 5_554 ?
Cu3 I2 Cu4 59.36(6) 5_554 5_454 ?
Cu3 I1 Cu4 59.26(6) 5_544 5_444 ?
Cu1 I1 Cu4 57.68(5) . 5_444 ?
Cu1 I1 Cu3 58.22(5) . 5_544 ?
I4 Cu2 I3 112.98(7) 5_454 5_554 ?
I2 Cu2 I3 112.32(7) . 5_554 ?
I2 Cu2 I4 116.58(7) . 5_454 ?
Cu4 Cu2 I3 110.94(8) 5_454 5_554 ?
Cu4 Cu2 I4 61.06(6) 5_454 5_454 ?
Cu4 Cu2 I2 62.64(5) 5_454 . ?
Cu4 Cu2 Cu3 62.16(7) 5_454 5_554 ?
Cu4 Cu2 Cu1 59.49(7) 5_454 1_565 ?
Cu3 Cu2 I3 59.22(6) 5_554 5_554 ?
Cu3 Cu2 I4 111.61(8) 5_554 5_454 ?
Cu3 Cu2 I2 61.38(5) 5_554 . ?
Cu3 Cu2 Cu1 59.08(7) 5_554 1_565 ?
Cu1 Cu2 I3 60.93(6) 1_565 5_554 ?
Cu1 Cu2 I4 60.98(6) 1_565 5_454 ?
Cu1 Cu2 I2 110.14(7) 1_565 . ?
N2 Cu2 I3 101.3(3) . 5_554 ?
N2 Cu2 I4 103.5(3) . 5_454 ?
N2 Cu2 I2 108.5(3) . . ?
N2 Cu2 Cu4 147.6(3) . 5_454 ?
N2 Cu2 Cu3 144.3(3) . 5_554 ?
N2 Cu2 Cu1 141.3(3) . 1_565 ?
I4 Cu4 I2 115.27(7) . 5_545 ?
I4 Cu4 I1 113.55(7) . 5 ?
I4 Cu4 Cu3 110.50(7) . 1_655 ?
I2 Cu4 I1 111.65(7) 5_545 5 ?
Cu2 Cu4 I4 61.89(6) 5_545 . ?
Cu2 Cu4 I2 60.30(6) 5_545 5_545 ?
Cu2 Cu4 I1 110.40(8) 5_545 5 ?
Cu2 Cu4 Cu3 59.94(7) 5_545 1_655 ?
Cu2 Cu4 Cu1 61.61(7) 5_545 5 ?
Cu3 Cu4 I2 59.92(6) 1_655 5_545 ?
Cu3 Cu4 I1 59.94(6) 1_655 5 ?
Cu1 Cu4 I4 61.93(5) 5 . ?
Cu1 Cu4 I2 109.96(8) 5 5_545 ?
Cu1 Cu4 I1 59.39(6) 5 5 ?
Cu1 Cu4 Cu3 59.01(7) 5 1_655 ?
N4 Cu4 I4 107.1(3) . . ?
N4 Cu4 I2 100.2(3) . 5_545 ?
N4 Cu4 I1 107.9(3) . 5 ?
N4 Cu4 Cu2 141.3(3) . 5_545 ?
N4 Cu4 Cu3 142.2(3) . 1_655 ?
N4 Cu4 Cu1 149.8(3) . 5 ?
I3 Cu3 I2 113.54(7) . 5_445 ?
I3 Cu3 I1 114.42(7) . 5_455 ?
I3 Cu3 Cu4 109.83(7) . 1_455 ?
I2 Cu3 I1 113.07(7) 5_445 5_455 ?
Cu2 Cu3 I3 62.10(5) 5_445 . ?
Cu2 Cu3 I2 59.94(6) 5_445 5_445 ?
Cu2 Cu3 I1 109.42(8) 5_445 5_455 ?
Cu2 Cu3 Cu4 57.90(7) 5_445 1_455 ?
Cu4 Cu3 I2 60.73(6) 1_455 5_445 ?
Cu4 Cu3 I1 60.80(6) 1_455 5_455 ?
Cu1 Cu3 I3 62.49(6) 5_455 . ?
Cu1 Cu3 I2 110.33(8) 5_455 5_445 ?
Cu1 Cu3 I1 59.58(6) 5_455 5_455 ?
Cu1 Cu3 Cu2 60.74(7) 5_455 5_445 ?
Cu1 Cu3 Cu4 58.64(7) 5_455 1_455 ?
N3 Cu3 I3 111.0(3) . . ?
N3 Cu3 I2 102.1(4) . 5_445 ?
N3 Cu3 I1 101.2(3) . 5_455 ?
N3 Cu3 Cu2 148.7(4) . 5_445 ?
N3 Cu3 Cu4 139.1(3) . 1_455 ?
N3 Cu3 Cu1 146.7(4) . 5_455 ?
I4 Cu1 I3 112.69(7) 5_444 5_544 ?
I1 Cu1 I3 114.15(7) . 5_544 ?
I1 Cu1 I4 115.55(7) . 5_444 ?
I1 Cu1 Cu2 111.08(7) . 1_545 ?
Cu2 Cu1 I3 60.92(6) 1_545 5_544 ?
Cu2 Cu1 I4 60.63(6) 1_545 5_444 ?
Cu4 Cu1 I3 110.45(8) 5_444 5_544 ?
Cu4 Cu1 I4 60.75(6) 5_444 5_444 ?
Cu4 Cu1 I1 62.92(6) 5_444 . ?
Cu4 Cu1 Cu2 58.90(7) 5_444 1_545 ?
Cu4 Cu1 Cu3 62.35(7) 5_444 5_544 ?
Cu3 Cu1 I3 59.56(6) 5_544 5_544 ?
Cu3 Cu1 I4 112.25(8) 5_544 5_444 ?
Cu3 Cu1 I1 62.20(6) 5_544 . ?
Cu3 Cu1 Cu2 60.18(7) 5_544 1_545 ?
N1 Cu1 I3 105.8(3) . 5_544 ?
N1 Cu1 I4 97.5(3) . 5_444 ?
N1 Cu1 I1 109.2(3) . . ?
N1 Cu1 Cu2 139.4(3) . 1_545 ?
N1 Cu1 Cu4 142.8(3) . 5_444 ?
N1 Cu1 Cu3 149.9(3) . 5_544 ?
N5 N6 C41 124.7(9) . . ?
N5 N6 C37 125.1(10) . . ?
C41 N6 C37 110.2(9) . . ?
C17 C16 H16 121.1 . . ?
C17 C16 C15 117.8(11) . . ?
C15 C16 H16 121.1 . . ?
C5 N1 Cu1 118.2(9) . . ?
C1 N1 Cu1 124.3(9) . . ?
C1 N1 C5 117.5(11) . . ?
C31 N4 Cu4 121.6(8) . . ?
C27 N4 Cu4 120.9(9) . . ?
C27 N4 C31 117.5(11) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(12) . . ?
C18 C17 H17 119.0 . . ?
N5 C15 C16 128.6(10) . . ?
N5 C15 C14 108.9(10) . . ?
C14 C15 C16 122.5(10) . . ?
C38 C40 C41 108.2(9) . . ?
C45 C40 C38 135.1(11) . . ?
C45 C40 C41 116.6(11) . . ?
N6 N5 C15 126.2(9) . . ?
N6 N5 C11 124.4(9) . . ?
C15 N5 C11 109.4(9) . . ?
C10 C11 N5 128.4(11) . . ?
C10 C11 C12 124.2(11) . . ?
C12 C11 N5 107.4(10) . . ?
C25 N2 Cu2 121.8(8) . . ?
C24 N2 Cu2 121.0(9) . . ?
C24 N2 C25 117.1(10) . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(12) . . ?
C29 C30 H30 120.1 . . ?
C40 C38 C37 108.1(9) . . ?
C39 C38 C40 134.3(10) . . ?
C39 C38 C37 117.6(11) . . ?
C23 C22 C21 121.3(11) . . ?
C26 C22 C21 121.1(12) . . ?
C26 C22 C23 117.6(11) . . ?
C11 C10 H10 122.0 . . ?
C9 C10 C11 116.0(12) . . ?
C9 C10 H10 122.0 . . ?
N4 C31 C30 122.2(12) . . ?
N4 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C20 C21 C22 179.3(14) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 119.9(11) . . ?
C12 C13 H13 120.0 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(11) . . ?
C24 C23 H23 120.9 . . ?
C51 N3 Cu3 123.4(9) . . ?
C51 N3 C50 115.7(12) . . ?
C50 N3 Cu3 120.8(10) . . ?
C15 C14 C12 107.6(9) . . ?
C15 C14 C19 119.1(11) . . ?
C19 C14 C12 133.3(10) . . ?
C21 C20 C18 178.1(15) . . ?
C13 C8 C9 119.4(12) . . ?
C13 C8 C7 122.2(13) . . ?
C9 C8 C7 118.4(13) . . ?
C10 C9 C8 122.4(13) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C32 C33 C34 176.9(16) . . ?
C30 C29 C32 121.2(13) . . ?
C30 C29 C28 117.5(11) . . ?
C28 C29 C32 121.3(12) . . ?
C33 C32 C29 176.8(16) . . ?
C17 C18 C20 119.6(12) . . ?
C19 C18 C17 120.0(11) . . ?
C19 C18 C20 120.2(11) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.0(13) . . ?
C4 C5 H5 118.5 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(12) . . ?
C27 C28 H28 120.4 . . ?
N6 C41 C40 106.7(10) . . ?
C42 C41 N6 129.2(10) . . ?
C42 C41 C40 124.1(11) . . ?
C38 C39 H39 120.6 . . ?
C34 C39 C38 118.8(11) . . ?
C34 C39 H39 120.6 . . ?
C7 C6 C3 176.4(18) . . ?
C1D C2D C7D 118(2) . . ?
C3D C2D C1D 125(2) . . ?
C3D C2D C7D 117.2(19) . . ?
C11 C12 C14 106.7(10) . . ?
C13 C12 C11 118.0(11) . . ?
C13 C12 C14 135.2(10) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 C14 118.7(10) . . ?
C18 C19 H19 120.7 . . ?
N6 C37 C38 106.8(10) . . ?
C36 C37 N6 129.1(10) . . ?
C36 C37 C38 124.0(10) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(12) . . ?
C2 C1 H1 118.0 . . ?
C39 C34 C33 118.8(11) . . ?
C39 C34 C35 121.9(11) . . ?
C35 C34 C33 119.3(12) . . ?
N4 C27 C28 123.7(13) . . ?
N4 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C6 C7 C8 175.8(17) . . ?
C45 C44 C46 122.0(13) . . ?
C45 C44 C43 119.1(11) . . ?
C46 C44 C43 118.9(13) . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(12) . . ?
C3 C2 H2 121.1 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(13) . . ?
C3 C4 H4 120.3 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(11) . . ?
C44 C45 H45 119.8 . . ?
C22 C26 H26 119.7 . . ?
C25 C26 C22 120.7(13) . . ?
C25 C26 H26 119.7 . . ?
C2 C3 C6 120.9(13) . . ?
C2 C3 C4 118.2(12) . . ?
C4 C3 C6 120.9(13) . . ?
N2 C25 H25 118.9 . . ?
C26 C25 N2 122.2(13) . . ?
C26 C25 H25 118.9 . . ?
N2 C24 C23 124.1(12) . . ?
N2 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N3 C51 H51 119.3 . . ?
N3 C51 C52 121.3(13) . . ?
C52 C51 H51 119.3 . . ?
C47 C46 C44 175.9(18) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 C44 122.1(12) . . ?
C42 C43 H43 119.0 . . ?
C2D C7D C6D 117(2) . . ?
O1D C7D C2D 121(2) . . ?
O1D C7D C6D 122(2) . . ?
C52 C48 C47 122.3(14) . . ?
C49 C48 C47 121.7(13) . . ?
C49 C48 C52 116.0(13) . . ?
C46 C47 C48 175.9(17) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(12) . . ?
C36 C35 H35 119.4 . . ?
C51 C52 H52 119.3 . . ?
C48 C52 C51 121.4(14) . . ?
C48 C52 H52 119.3 . . ?
C37 C36 H36 121.7 . . ?
C35 C36 C37 116.5(11) . . ?
C35 C36 H36 121.7 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.3(14) . . ?
C50 C49 H49 118.8 . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.7(12) . . ?
C43 C42 H42 121.2 . . ?
C2D C3D H3D 114.8 . . ?
C2D C3D C4D 130(2) . . ?
C4D C3D H3D 114.8 . . ?
C3D C4D H4DC 108.8 . . ?
C3D C4D H4DD 108.8 . . ?
C3D C4D H4DA 109.8 . . ?
C3D C4D H4DB 109.8 . . ?
C3D C4D C5D 110(3) . . ?
H4DC C4D H4DD 107.7 . . ?
H4DA C4D H4DB 108.2 . . ?
C65 C4D C3D 114(3) . . ?
C65 C4D H4DC 108.8 . . ?
C65 C4D H4DD 108.8 . . ?
C5D C4D H4DA 109.8 . . ?
C5D C4D H4DB 109.8 . . ?
N3 C50 C49 123.1(15) . . ?
N3 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
C9E C8E C5E 108(5) . . ?
C10E C8E C5E 120(4) . . ?
C10E C8E C9E 127(5) . . ?
C8E C5E H5E 107.7 . . ?
C8E C5E C6E 113(4) . . ?
C4E C5E C8E 112(5) . . ?
C4E C5E H5E 107.7 . . ?
C4E C5E C6E 108(4) . . ?
C6E C5E H5E 107.7 . . ?
C5E C4E H4EA 110.2 . . ?
C5E C4E H4EB 110.2 . . ?
C5E C4E C3E 107(4) . . ?
H4EA C4E H4EB 108.5 . . ?
C3E C4E H4EA 110.2 . . ?
C3E C4E H4EB 110.2 . . ?
O1C C7C C2C 121(2) . . ?
O1C C7C C6C 121(3) . . ?
C2C C7C C6C 117(2) . . ?
C7D C6D H6DC 108.1 . . ?
C7D C6D H6DD 108.1 . . ?
C7D C6D H6DA 107.9 . . ?
C7D C6D H6DB 107.9 . . ?
C7D C6D C65 117(2) . . ?
C7D C6D C5D 118(3) . . ?
H6DC C6D H6DD 107.3 . . ?
H6DA C6D H6DB 107.2 . . ?
C65 C6D H6DC 108.1 . . ?
C65 C6D H6DD 108.1 . . ?
C5D C6D H6DA 107.9 . . ?
C5D C6D H6DB 107.9 . . ?
C4D C65 C6D 112(4) . . ?
C4D C65 H65 108.4 . . ?
C4D C65 C8D 114(4) . . ?
C6D C65 H65 108.4 . . ?
C8D C65 C6D 106(3) . . ?
C8D C65 H65 108.4 . . ?
C4D C5D H5D 114.2 . . ?
C4D C5D C8D 102(4) . . ?
C6D C5D C4D 106(3) . . ?
C6D C5D H5D 114.2 . . ?
C6D C5D C8D 105(4) . . ?
C8D C5D H5D 114.2 . . ?
C9D C8D C65 134(3) . . ?
C9D C8D C5D 96(3) . . ?
C9D C8D C10D 129(2) . . ?
C10D C8D C65 96(3) . . ?
C10D C8D C5D 135(3) . . ?
C8E C9E H9EA 109.5 . . ?
C8E C9E H9EB 109.5 . . ?
C8E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C8D C9D H9DA 120.0 . . ?
C8D C9D H9DB 120.0 . . ?
H9DA C9D H9DB 120.0 . . ?
C8D C10D H10A 109.5 . . ?
C8D C10D H10B 109.5 . . ?
C8D C10D H10C 109.5 . . ?
H10A C10D H10B 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
C8E C10E H10G 120.0 . . ?
C8E C10E H10H 120.0 . . ?
H10G C10E H10H 120.0 . . ?
C5E C6E H6EA 111.0 . . ?
C5E C6E H6EB 111.0 . . ?
H6EA C6E H6EB 109.0 . . ?
C7E C6E C5E 104(3) . . ?
C7E C6E H6EA 111.0 . . ?
C7E C6E H6EB 111.0 . . ?
H4AA C4A H4AB 108.5 . . ?
C3A C4A H4AA 110.2 . . ?
C3A C4A H4AB 110.2 . . ?
C5A C4A H4AA 110.2 . . ?
C5A C4A H4AB 110.2 . . ?
C5A C4A C3A 107(4) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H10I C10A H10J 120.0 . . ?
C8A C10A H10I 120.0 . . ?
C8A C10A H10J 120.0 . . ?
C9A C8A C5A 116(4) . . ?
C10A C8A C9A 135(7) . . ?
C10A C8A C5A 109(6) . . ?
C4E C3E H3E 112.0 . . ?
C2E C3E C4E 136(5) . . ?
C2E C3E H3E 112.0 . . ?
C4A C3A H3A 115.0 . . ?
C2A C3A C4A 130(7) . . ?
C2A C3A H3A 115.0 . . ?
C2E C7E C6E 114.8(11) . . ?
O1E C7E C6E 120.7(13) . . ?
O1E C7E C2E 124.6(13) . . ?
C6A C7A C2A 125(6) . . ?
O1A C7A C2A 109(6) . . ?
O1A C7A C6A 126(8) . . ?
C3A C2A C7A 109(6) . . ?
C3A C2A C1A 128(8) . . ?
C1A C2A C7A 122(6) . . ?
C1E C2E C7E 108(3) . . ?
C3E C2E C1E 135(4) . . ?
C3E C2E C7E 117(4) . . ?
C4A C5A H5A 109.4 . . ?
C4A C5A C6A 99(4) . . ?
C8A C5A C4A 121(4) . . ?
C8A C5A H5A 109.4 . . ?
C8A C5A C6A 108(4) . . ?
C6A C5A H5A 109.4 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C7A C6A C5A 109(4) . . ?
C7A C6A H6AA 110.0 . . ?
C7A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
C7C C2C C1C 118(3) . . ?
C3C C2C C7C 114(3) . . ?
C3C C2C C1C 128(4) . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C10C C8C C5C 122(6) . . ?
C9C C8C C10C 111(5) . . ?
C9C C8C C5C 125(7) . . ?
C2C C3C H3C 114.1 . . ?
C2C C3C C4C 132(4) . . ?
C4C C3C H3C 114.1 . . ?
C8C C10C H10D 109.5 . . ?
C8C C10C H10E 109.5 . . ?
C8C C10C H10F 109.5 . . ?
H10D C10C H10E 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C8C C5C H5C 94.3 . . ?
C8C C5C C4C 123(4) . . ?
C6C C5C C8C 125(5) . . ?
C6C C5C H5C 94.3 . . ?
C6C C5C C4C 110(4) . . ?
C4C C5C H5C 94.3 . . ?
C7C C6C H6CA 105.3 . . ?
C7C C6C H6CB 105.3 . . ?
C5C C6C C7C 128(4) . . ?
C5C C6C H6CA 105.3 . . ?
C5C C6C H6CB 105.3 . . ?
H6CA C6C H6CB 106.0 . . ?
C3C C4C C5C 115(3) . . ?
C3C C4C H4CA 108.5 . . ?
C3C C4C H4CB 108.5 . . ?
C5C C4C H4CA 108.5 . . ?
C5C C4C H4CB 108.5 . . ?
H4CA C4C H4CB 107.5 . . ?
C8C C9C H9CA 120.0 . . ?
C8C C9C H9CB 120.0 . . ?
H9CA C9C H9CB 120.0 . . ?
C2B C7B C6B 111(3) . . ?
O1B C7B C2B 131(4) . . ?
O1B C7B C6B 116(3) . . ?
C7B C2B C1B 112(4) . . ?
C7B C2B C3B 120(3) . . ?
C3B C2B C1B 125(4) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C7B C6B H6BA 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
C5B C6B C7B 111(3) . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C6B C5B C4B 91.0(10) . . ?
C8B C5B C6B 117.0(16) . . ?
C8B C5B C4B 114.9(14) . . ?
C5B C8B C9B 117.3(13) . . ?
C10B C8B C5B 119(2) . . ?
C10B C8B C9B 120.2(15) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C2B C3B H3B 121.1 . . ?
C2B C3B C4B 118(3) . . ?
C4B C3B H3B 121.1 . . ?
C5B C4B H4BA 107.0 . . ?
C5B C4B H4BB 107.0 . . ?
C3B C4B C5B 121(3) . . ?
C3B C4B H4BA 107.0 . . ?
C3B C4B H4BB 107.0 . . ?
H4BA C4B H4BB 106.7 . . ?

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 N2 C25 C26 176.9(12) . . . . ?
Cu2 N2 C24 C23 -176.3(11) . . . . ?
Cu4 N4 C31 C30 178.5(10) . . . . ?
Cu4 N4 C27 C28 -179.5(10) . . . . ?
Cu3 N3 C51 C52 177.9(14) . . . . ?
Cu3 N3 C50 C49 -177.0(18) . . . . ?
Cu1 N1 C5 C4 178.5(13) . . . . ?
Cu1 N1 C1 C2 -179.6(10) . . . . ?
N6 N5 C11 C10 -2(2) . . . . ?
N6 N5 C11 C12 179.8(11) . . . . ?
N6 C41 C42 C43 -179.3(12) . . . . ?
N6 C37 C36 C35 -177.3(12) . . . . ?
C16 C17 C18 C20 -175.4(12) . . . . ?
C16 C17 C18 C19 -1.1(19) . . . . ?
C16 C15 N5 N6 3(2) . . . . ?
C16 C15 N5 C11 -178.1(12) . . . . ?
C16 C15 C14 C12 177.8(11) . . . . ?
C16 C15 C14 C19 -0.6(17) . . . . ?
N1 C5 C4 C3 0(3) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
C17 C16 C15 N5 178.3(12) . . . . ?
C17 C16 C15 C14 1.3(18) . . . . ?
C17 C18 C19 C14 1.8(18) . . . . ?
C15 C16 C17 C18 -0.5(19) . . . . ?
C15 N5 C11 C10 179.3(14) . . . . ?
C15 N5 C11 C12 0.9(14) . . . . ?
C15 C14 C12 C11 0.2(13) . . . . ?
C15 C14 C12 C13 179.2(14) . . . . ?
C15 C14 C19 C18 -1.0(17) . . . . ?
C40 C38 C39 C34 178.9(13) . . . . ?
C40 C38 C37 N6 -1.7(13) . . . . ?
C40 C38 C37 C36 -178.5(12) . . . . ?
C40 C41 C42 C43 0.2(19) . . . . ?
N5 N6 C41 C40 178.8(10) . . . . ?
N5 N6 C41 C42 -1.6(19) . . . . ?
N5 N6 C37 C38 -177.8(10) . . . . ?
N5 N6 C37 C36 -1(2) . . . . ?
N5 C15 C14 C12 0.3(13) . . . . ?
N5 C15 C14 C19 -178.1(10) . . . . ?
N5 C11 C10 C9 179.8(14) . . . . ?
N5 C11 C12 C13 -179.9(11) . . . . ?
N5 C11 C12 C14 -0.6(14) . . . . ?
C11 C10 C9 C8 1(2) . . . . ?
C30 C29 C28 C27 -4.2(19) . . . . ?
C38 C40 C41 N6 -1.1(13) . . . . ?
C38 C40 C41 C42 179.3(12) . . . . ?
C38 C40 C45 C44 -179.8(14) . . . . ?
C38 C39 C34 C33 -177.2(12) . . . . ?
C38 C39 C34 C35 1(2) . . . . ?
C38 C37 C36 C35 -1(2) . . . . ?
C22 C23 C24 N2 -1(2) . . . . ?
C22 C26 C25 N2 0(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C11 C12 C14 -179.1(13) . . . . ?
C31 N4 C27 C28 -0.8(19) . . . . ?
C31 C30 C29 C32 -176.7(13) . . . . ?
C31 C30 C29 C28 3.4(19) . . . . ?
C21 C22 C23 C24 179.5(13) . . . . ?
C21 C22 C26 C25 -178.9(14) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C23 C22 C26 C25 1(2) . . . . ?
N3 C51 C52 C48 1(3) . . . . ?
C14 C15 N5 N6 -179.7(10) . . . . ?
C14 C15 N5 C11 -0.7(13) . . . . ?
C20 C18 C19 C14 176.1(11) . . . . ?
C8 C13 C12 C11 0(2) . . . . ?
C8 C13 C12 C14 -178.7(14) . . . . ?
C33 C34 C35 C36 178.9(14) . . . . ?
C29 C30 C31 N4 -1(2) . . . . ?
C29 C28 C27 N4 3(2) . . . . ?
C32 C29 C28 C27 175.8(13) . . . . ?
C5 N1 C1 C2 1(2) . . . . ?
C5 C4 C3 C6 -176.4(15) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C41 N6 N5 C15 92.1(15) . . . . ?
C41 N6 N5 C11 -86.8(15) . . . . ?
C41 N6 C37 C38 1.0(13) . . . . ?
C41 N6 C37 C36 177.7(13) . . . . ?
C41 C40 C38 C39 -179.9(13) . . . . ?
C41 C40 C38 C37 1.8(14) . . . . ?
C41 C40 C45 C44 -0.3(18) . . . . ?
C39 C38 C37 N6 179.6(10) . . . . ?
C39 C38 C37 C36 2.8(18) . . . . ?
C39 C34 C35 C36 0(2) . . . . ?
C2D C7D C6D C65 -20(4) . . . . ?
C2D C7D C6D C5D 28(5) . . . . ?
C2D C3D C4D C65 19(5) . . . . ?
C2D C3D C4D C5D -29(5) . . . . ?
C12 C11 C10 C9 -2(2) . . . . ?
C12 C13 C8 C9 -2(2) . . . . ?
C12 C13 C8 C7 180.0(14) . . . . ?
C12 C14 C19 C18 -179.0(12) . . . . ?
C19 C14 C12 C11 178.3(13) . . . . ?
C19 C14 C12 C13 -3(2) . . . . ?
C37 N6 N5 C15 -89.3(15) . . . . ?
C37 N6 N5 C11 91.9(15) . . . . ?
C37 N6 C41 C40 0.0(12) . . . . ?
C37 N6 C41 C42 179.6(12) . . . . ?
C37 C38 C39 C34 -2.8(18) . . . . ?
C1 N1 C5 C4 -2(2) . . . . ?
C1 C2 C3 C6 175.5(13) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
O1D C7D C6D C65 161(3) . . . . ?
O1D C7D C6D C5D -151(4) . . . . ?
C27 N4 C31 C30 -0.2(19) . . . . ?
C7 C8 C9 C10 179.7(15) . . . . ?
C44 C43 C42 C41 1(2) . . . . ?
C1D C2D C7D O1D -1(4) . . . . ?
C1D C2D C7D C6D 180(2) . . . . ?
C1D C2D C3D C4D -178(2) . . . . ?
C45 C40 C38 C39 0(3) . . . . ?
C45 C40 C38 C37 -178.7(14) . . . . ?
C45 C40 C41 N6 179.3(11) . . . . ?
C45 C40 C41 C42 -0.3(18) . . . . ?
C45 C44 C43 C42 -1(2) . . . . ?
C26 C22 C23 C24 0(2) . . . . ?
C25 N2 C24 C23 1(2) . . . . ?
C24 N2 C25 C26 -1(2) . . . . ?
C51 N3 C50 C49 1(3) . . . . ?
C46 C44 C45 C40 -177.1(14) . . . . ?
C46 C44 C43 C42 177.0(14) . . . . ?
C43 C44 C45 C40 1(2) . . . . ?
C7D C2D C3D C4D 3(5) . . . . ?
C7D C6D C65 C4D 40(5) . . . . ?
C7D C6D C65 C8D 165(3) . . . . ?
C7D C6D C5D C4D -51(6) . . . . ?
C7D C6D C5D C8D -158(3) . . . . ?
O1C C7C C2C C1C 0(4) . . . . ?
O1C C7C C2C C3C -177(3) . . . . ?
O1C C7C C6C C5C -172(6) . . . . ?
C48 C49 C50 N3 -2(4) . . . . ?
C47 C48 C52 C51 177.6(18) . . . . ?
C47 C48 C49 C50 -177(2) . . . . ?
C52 C48 C49 C50 2(3) . . . . ?
C49 C48 C52 C51 -1(3) . . . . ?
C3D C2D C7D O1D 178(3) . . . . ?
C3D C2D C7D C6D -1(4) . . . . ?
C3D C4D C65 C6D -38(5) . . . . ?
C3D C4D C65 C8D -158(3) . . . . ?
C3D C4D C5D C6D 48(5) . . . . ?
C3D C4D C5D C8D 158(2) . . . . ?
C4D C65 C8D C9D 38(6) . . . . ?
C4D C65 C8D C10D -130(4) . . . . ?
C4D C5D C8D C9D 112(3) . . . . ?
C4D C5D C8D C10D -71(4) . . . . ?
C50 N3 C51 C52 -1(3) . . . . ?
C8E C5E C4E C3E -178(4) . . . . ?
C8E C5E C6E C7E -170(4) . . . . ?
C5E C4E C3E C2E 17(9) . . . . ?
C5E C6E C7E C2E -38(6) . . . . ?
C5E C6E C7E O1E 141(5) . . . . ?
C4E C5E C6E C7E 65(6) . . . . ?
C4E C3E C2E C1E -178(5) . . . . ?
C4E C3E C2E C7E 11(10) . . . . ?
C7C C2C C3C C4C 4(7) . . . . ?
C6D C65 C8D C9D -85(5) . . . . ?
C6D C65 C8D C10D 107(4) . . . . ?
C6D C5D C8D C9D -138(4) . . . . ?
C6D C5D C8D C10D 39(6) . . . . ?
C9E C8E C5E C4E -19(7) . . . . ?
C9E C8E C5E C6E -141(5) . . . . ?
C10E C8E C5E C4E 138(6) . . . . ?
C10E C8E C5E C6E 16(8) . . . . ?
C6E C5E C4E C3E -52(5) . . . . ?
C6E C7E C2E C1E -168(5) . . . . ?
C6E C7E C2E C3E 5(9) . . . . ?
C4A C3A C2A C7A 9(12) . . . . ?
C4A C3A C2A C1A -179(7) . . . . ?
C4A C5A C6A C7A 70(6) . . . . ?
C9A C8A C5A C4A 63(6) . . . . ?
C9A C8A C5A C6A -49(7) . . . . ?
C10A C8A C5A C4A -112(6) . . . . ?
C10A C8A C5A C6A 135(6) . . . . ?
C8A C5A C6A C7A -164(5) . . . . ?
C3A C4A C5A C8A -171(4) . . . . ?
C3A C4A C5A C6A -54(5) . . . . ?
C2A C7A C6A C5A -49(9) . . . . ?
C5A C4A C3A C2A 20(10) . . . . ?
C6A C7A C2A C3A 7(11) . . . . ?
C6A C7A C2A C1A -166(7) . . . . ?
O1A C7A C2A C3A -167(7) . . . . ?
O1A C7A C2A C1A 20(11) . . . . ?
O1A C7A C6A C5A 124(7) . . . . ?
C2C C7C C6C C5C 18(9) . . . . ?
C2C C3C C4C C5C -8(8) . . . . ?
C1C C2C C3C C4C -173(5) . . . . ?
C8C C5C C6C C7C 174(6) . . . . ?
C8C C5C C4C C3C 180(5) . . . . ?
C10C C8C C5C C6C 30(10) . . . . ?
C10C C8C C5C C4C -134(7) . . . . ?
C6C C7C C2C C1C 170(4) . . . . ?
C6C C7C C2C C3C -7(5) . . . . ?
C6C C5C C4C C3C 14(7) . . . . ?
C4C C5C C6C C7C -21(9) . . . . ?
C9C C8C C5C C6C -171(7) . . . . ?
C9C C8C C5C C4C 26(10) . . . . ?
O1E C7E C2E C1E 13(8) . . . . ?
O1E C7E C2E C3E -174(6) . . . . ?
C7B C2B C3B C4B -22(10) . . . . ?
C7B C6B C5B C8B 167(3) . . . . ?
C7B C6B C5B C4B -74(3) . . . . ?
C2B C7B C6B C5B 57(6) . . . . ?
C2B C3B C4B C5B -7(8) . . . . ?
C1B C2B C3B C4B 178(5) . . . . ?
O1B C7B C2B C1B 1(11) . . . . ?
O1B C7B C2B C3B -161(7) . . . . ?
O1B C7B C6B C5B -139(5) . . . . ?
C6B C7B C2B C1B 161(4) . . . . ?
C6B C7B C2B C3B -2(9) . . . . ?
C6B C5B C8B C10B -111(5) . . . . ?
C6B C5B C8B C9B 92(4) . . . . ?
C6B C5B C4B C3B 51(5) . . . . ?
C8B C5B C4B C3B 172(5) . . . . ?
C4B C5B C8B C10B 144(5) . . . . ?
C4B C5B C8B C9B -13(5) . . . . ?

