# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ef-hyt-241-bthh
_database_code_depnum_ccdc_archive 'CCDC 2341936'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 Cu2 I2 N4, C18 H22 N2 O4 S'
_chemical_formula_sum            'C63 H49 Cu2 I2 N6 O4 S'
_chemical_formula_weight         1367.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.7563(4)
_cell_length_b                   21.3754(5)
_cell_length_c                   15.1394(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6393.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18212
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      71.3520
_cell_measurement_theta_min      3.0480
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.408
_exptl_absorpt_coefficient_mu    9.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11346
_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            ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2724
_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  ?
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6199
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.579
_diffrn_reflns_theta_min         3.046
_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 1.000
_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     90.00 132.00   0.50    0.54    --   42.30  77.00 150.00   84
  2  ω     80.00 132.00   0.50    0.54    --   42.30  77.00   0.00  104
  3  ω     80.00 132.00   0.50    0.54    --   42.30  77.00-180.00  104
  4  ω     81.00 116.00   0.50    0.54    --   42.30  77.00 -30.00   70
  5  ω     80.00 105.00   0.50    0.54    --   42.30  77.00  60.00   50
  6  ω     92.00 131.00   0.50    0.54    --   42.30  77.00 -60.00   78
  7  ω    -33.00  85.00   0.50    0.54    --   42.30 -82.00 -30.00  236
  8  ω     87.00 138.00   0.50    2.00    --  101.60  82.00-180.00  102
  9  ω     49.00 141.00   0.50    2.00    --  101.60 -77.00 -60.00  184
 10  ω    108.00 156.00   0.50    2.00    --  101.60  82.00 -60.00   96
 11  ω     12.00 124.00   0.50    2.00    --  101.60 -50.00 -60.00  224
 12  ω     88.00 190.00   0.50    2.00    --  101.60  82.00-120.00  204
 13  ω     16.00  79.00   0.50    2.00    --  101.60 -77.00-180.00  126
 14  ω     34.00 184.00   0.50    2.00    --  101.60  25.00  30.00  300
;
_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      -0.0440146000
_diffrn_orient_matrix_UB_12      -0.0643666000
_diffrn_orient_matrix_UB_13      0.0261414000
_diffrn_orient_matrix_UB_21      0.0276364000
_diffrn_orient_matrix_UB_22      0.0205481000
_diffrn_orient_matrix_UB_23      0.0667121000
_diffrn_orient_matrix_UB_31      -0.0875127000
_diffrn_orient_matrix_UB_32      0.0388552000
_diffrn_orient_matrix_UB_33      0.0079295000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5664
_reflns_number_total             6199
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.708
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.1228
_refine_ls_restrained_S_all      1.144
_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)+(0.0916P)²+156.5988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3070
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.633(8)
 0.367(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C7'-C1' = C7'-C8' = C9'-C8'
 1.54 with sigma of 0.01
 O2'-C18'
 1.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C18') \\sim Ueq: with sigma of 0.0006 and sigma for terminal atoms of
0.0012
Uanis(C19') \\sim Ueq: with sigma of 0.0006 and sigma for terminal atoms of
0.0012
5. Rigid body (RIGU) restrains
 S1', O3', O4', N1', N2', C1', C3', C4', C6', C7', C8', C9', C10', C11', C12',
 C13', C14', C15', C16', C17'
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 S1', O3', O4', N1', N2', C1', C3', C4', C5', C6', C7', C8', C9', C10', C11',
 C12', C13', C14', C15', C16', C17'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 S1', O1', O2', O3', O4', N1', H1', N2', C1', C3', H3', C4', H4', C5', C6',
 C7', H7'A, H7'B, C8', H8'A, H8'B, C9', H9'A, H9'B, C10', H10A, H10B, C11',
 C12', H12', C13', H13', C14', C15', H15', C16', H16', C17', H17A, H17B, H17C,
 C18', C19', H19A, H19B, H19C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
6. Others
 Fixed Sof: S1'(0.5) O1'(0.5) O2'(0.5) O3'(0.5) O4'(0.5) N1'(0.5) H1'(0.5)
 N2'(0.5) C3'(0.5) H3'(0.5) C4'(0.5) H4'(0.5) C5'(0.5) C6'(0.5) H6'(0.5)
 C1'(0.5) C7'(0.5) H7'A(0.5) H7'B(0.5) C8'(0.5) H8'A(0.5) H8'B(0.5) C9'(0.5)
 H9'A(0.5) H9'B(0.5) C10'(0.5) H10A(0.5) H10B(0.5) C11'(0.5) C12'(0.5)
 H12'(0.5) C13'(0.5) H13'(0.5) C14'(0.5) C15'(0.5) H15'(0.5) C16'(0.5)
 H16'(0.5) C17'(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18'(0.5) C19'(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C7'(H7'A,H7'B), C8'(H8'A,H8'B), C9'(H9'A,H9'B), C10'(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C28(H28), C32(H32), C36(H36), C39(H39), N1'(H1'), C3'(H3'),
  C4'(H4'), C6'(H6'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16')
7.c Fitted hexagon refined as free rotating group:
 N2'(C3',C4',C5',C6',C1')
7.d Idealised Me refined as rotating group:
 C17'(H17A,H17B,H17C), C19'(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.08020(4) 0.06677(4) 1.55762(5) 0.0265(3) Uani 1 1 d . . . . .
Cu02 Cu 0.02192(10) 0.01585(9) 1.42191(12) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.4800(6) -0.4150(5) 0.6560(7) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.0910(5) -0.0302(5) 1.3434(7) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.3152(6) -0.2466(6) 0.9411(8) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.3976(7) -0.2780(6) 0.8328(9) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.3382(6) -0.2906(6) 0.8775(8) 0.022(2) Uani 1 1 d . . . . .
H7 H 0.313331 -0.327693 0.865920 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4332(7) -0.2224(7) 0.8519(9) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.473350 -0.213282 0.819747 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4118(7) -0.1810(7) 0.9152(9) 0.030(3) Uani 1 1 d . . . . .
H10 H 0.437948 -0.145001 0.928935 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3511(6) -0.1925(6) 0.9590(8) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.250000 -0.250000 0.9967(11) 0.020(3) Uani 1 2 d S T P . .
C14 C 0.2565(6) -0.1898(6) 1.0499(8) 0.022(3) Uani 1 1 d . . . . .
C15 C 0.2131(7) -0.1673(6) 1.1138(9) 0.025(3) Uani 1 1 d . . . . .
H15 H 0.173290 -0.189750 1.128962 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2285(6) -0.1115(6) 1.1555(8) 0.024(3) Uani 1 1 d . . . . .
C17 C 0.3148(6) -0.1565(6) 1.0264(8) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.3293(7) -0.1001(5) 1.0647(8) 0.021(3) Uani 1 1 d . . . . .
H18 H 0.367487 -0.076415 1.046461 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2861(7) -0.0780(6) 1.1317(9) 0.026(3) Uani 1 1 d . . . . .
H19 H 0.296383 -0.039845 1.160994 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1813(6) -0.0846(6) 1.2232(9) 0.025(3) Uani 1 1 d . . . . .
C21 C 0.1110(7) -0.0903(7) 1.2118(9) 0.028(3) Uani 1 1 d . . . . .
H21 H 0.093002 -0.112819 1.163029 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0688(7) -0.0626(7) 1.2729(10) 0.029(3) Uani 1 1 d . . . . .
H22 H 0.021273 -0.066619 1.264742 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2039(7) -0.0526(7) 1.2949(9) 0.030(3) Uani 1 1 d . . . . .
H23 H 0.251143 -0.048304 1.304661 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1589(7) -0.0262(6) 1.3537(9) 0.028(3) Uani 1 1 d . . . . .
H24 H 0.176324 -0.004386 1.403407 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4608(7) -0.3084(7) 0.6948(10) 0.031(3) Uani 1 1 d . . . . .
H28 H 0.466378 -0.265440 0.680252 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4253(7) -0.3247(7) 0.7709(9) 0.029(3) Uani 1 1 d . . . . .
C32 C 0.4449(7) -0.4308(7) 0.7276(9) 0.030(3) Uani 1 1 d . . . . .
H32 H 0.438509 -0.474042 0.739792 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4875(7) -0.3529(7) 0.6408(9) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.512420 -0.339963 0.590413 0.036 Uiso 1 1 calc R U . . .
C39 C 0.4172(8) -0.3878(7) 0.7851(9) 0.032(3) Uani 1 1 d . . . . .
H39 H 0.392373 -0.401903 0.835008 0.039 Uiso 1 1 calc R U . . .
S1' S 0.1155(4) -0.0039(4) 0.9791(5) 0.0417(17) Uani 0.5 1 d . . P A -1
O1' O 0.467(2) 0.3605(17) 0.883(3) 0.096(10) Uani 0.5 1 d . . P A -1
O2' O 0.4146(18) 0.304(2) 0.987(2) 0.094(8) Uani 0.5 1 d D . P A -1
O3' O 0.0632(11) -0.0452(11) 1.0059(15) 0.043(4) Uani 0.5 1 d . . P A -1
O4' O 0.1740(11) -0.0279(11) 0.9386(14) 0.043(5) Uani 0.5 1 d . . P A -1
N1' N 0.0803(15) 0.0442(14) 0.912(2) 0.049(5) Uani 0.5 1 d . . P A -1
H1' H 0.039962 0.036118 0.889879 0.059 Uiso 0.5 1 calc R U P A -1
N2' N 0.3279(17) 0.2206(15) 0.710(2) 0.110(14) Uani 0.5 1 d G . P A -1
C3' C 0.3608(16) 0.2760(15) 0.6886(17) 0.073(8) Uani 0.5 1 d G . P A -1
H3' H 0.361344 0.290195 0.629164 0.087 Uiso 0.5 1 calc R U P A -1
C4' C 0.3930(13) 0.3106(11) 0.754(2) 0.075(8) Uani 0.5 1 d G . P A -1
H4' H 0.415571 0.348459 0.739233 0.090 Uiso 0.5 1 calc R U P A -1
C5' C 0.3923(15) 0.2899(13) 0.8410(19) 0.070(7) Uani 0.5 1 d G . P A -1
C6' C 0.3593(18) 0.2345(14) 0.8626(18) 0.087(9) Uani 0.5 1 d G . P A -1
H6' H 0.358791 0.220306 0.922099 0.104 Uiso 0.5 1 calc R U P A -1
C1' C 0.3271(17) 0.1999(13) 0.797(2) 0.101(13) Uani 0.5 1 d DG . P A -1
C7' C 0.283(3) 0.143(2) 0.823(5) 0.119(15) Uani 0.5 1 d D . P A -1
H7'A H 0.302465 0.105021 0.796701 0.143 Uiso 0.5 1 calc R U P A -1
H7'B H 0.284020 0.138384 0.888208 0.143 Uiso 0.5 1 calc R U P A -1
C8' C 0.209(3) 0.150(2) 0.793(5) 0.130(18) Uani 0.5 1 d D . P A -1
H8'A H 0.207227 0.155957 0.727867 0.156 Uiso 0.5 1 calc R U P A -1
H8'B H 0.188163 0.187368 0.821030 0.156 Uiso 0.5 1 calc R U P A -1
C9' C 0.171(4) 0.090(2) 0.820(6) 0.145(18) Uani 0.5 1 d D . P A -1
H9'A H 0.150902 0.071242 0.766470 0.174 Uiso 0.5 1 calc R U P A -1
H9'B H 0.204088 0.060164 0.844523 0.174 Uiso 0.5 1 calc R U P A -1
C10' C 0.1159(17) 0.1016(16) 0.887(3) 0.054(8) Uani 0.5 1 d . . P A -1
H10A H 0.136055 0.120446 0.940737 0.064 Uiso 0.5 1 calc R U P A -1
H10B H 0.082903 0.131813 0.862636 0.064 Uiso 0.5 1 calc R U P A -1
C11' C 0.1435(14) 0.0400(15) 1.0644(18) 0.031(5) Uani 0.5 1 d . . P A -1
C12' C 0.0952(16) 0.0611(16) 1.132(2) 0.042(7) Uani 0.5 1 d . . P A -1
H12' H 0.049190 0.048240 1.128668 0.050 Uiso 0.5 1 calc R U P A -1
C13' C 0.1166(17) 0.0992(17) 1.198(2) 0.044(7) Uani 0.5 1 d . . P A -1
H13' H 0.083875 0.118921 1.234503 0.053 Uiso 0.5 1 calc R U P A -1
C14' C 0.1820(17) 0.1096(17) 1.213(2) 0.044(7) Uani 0.5 1 d . . P A -1
C15' C 0.2286(16) 0.0914(16) 1.151(2) 0.043(6) Uani 0.5 1 d . . P A -1
H15' H 0.275059 0.101457 1.158277 0.051 Uiso 0.5 1 calc R U P A -1
C16' C 0.2070(15) 0.0572(16) 1.074(2) 0.042(6) Uani 0.5 1 d . . P A -1
H16' H 0.239025 0.046855 1.029602 0.051 Uiso 0.5 1 calc R U P A -1
C17' C 0.203(2) 0.148(3) 1.291(3) 0.060(11) Uani 0.5 1 d . . P A -1
H17A H 0.206191 0.120803 1.343054 0.090 Uiso 0.5 1 calc R U P A -1
H17B H 0.169513 0.180673 1.301372 0.090 Uiso 0.5 1 calc R U P A -1
H17C H 0.247259 0.166775 1.279113 0.090 Uiso 0.5 1 calc R U P A -1
C18' C 0.430(3) 0.323(3) 0.901(3) 0.095(8) Uani 0.5 1 d D U P A -1
C19' C 0.448(4) 0.345(3) 1.057(4) 0.109(11) Uani 0.5 1 d . U P A -1
H19A H 0.449213 0.322577 1.113395 0.163 Uiso 0.5 1 calc R U P A -1
H19B H 0.420770 0.383527 1.064502 0.163 Uiso 0.5 1 calc R U P A -1
H19C H 0.493564 0.356208 1.038766 0.163 Uiso 0.5 1 calc R U 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
I001 Cu02 2.595(2) . ?
I001 Cu02 2.699(2) 5_558 ?
Cu02 Cu02 2.608(4) 5_558 ?
Cu02 N1 2.064(11) 6_567 ?
Cu02 N2 2.060(10) . ?
N1 C32 1.331(19) . ?
N1 C36 1.355(19) . ?
N2 C22 1.346(18) . ?
N2 C24 1.354(17) . ?
C1 C7 1.421(17) . ?
C1 C11 1.382(18) . ?
C1 C13 1.540(15) . ?
C6 C7 1.380(18) . ?
C6 C9 1.411(19) . ?
C6 C30 1.474(18) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.37(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(17) . ?
C11 C17 1.465(17) . ?
C13 C14 1.523(15) 2_545 ?
C13 C14 1.523(15) . ?
C14 C15 1.380(18) . ?
C14 C17 1.399(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(18) . ?
C16 C19 1.392(18) . ?
C16 C20 1.500(17) . ?
C17 C18 1.369(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(18) . ?
C20 C23 1.359(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(19) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C30 1.39(2) . ?
C28 C36 1.361(19) . ?
C30 C39 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C39 1.38(2) . ?
C36 H36 0.9500 . ?
C39 H39 0.9500 . ?
S1' O3' 1.42(2) . ?
S1' O4' 1.40(2) . ?
S1' N1' 1.61(3) . ?
S1' C11' 1.69(3) . ?
O1' C18' 1.12(6) . ?
O2' C18' 1.401(10) . ?
O2' C19' 1.53(7) . ?
N1' H1' 0.8800 . ?
N1' C10' 1.46(5) . ?
N2' C3' 1.3900 . ?
N2' C1' 1.3900 . ?
C3' H3' 0.9500 . ?
C3' C4' 1.3900 . ?
C4' H4' 0.9500 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' C18' 1.37(7) . ?
C6' H6' 0.9500 . ?
C6' C1' 1.3900 . ?
C1' C7' 1.540(10) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.539(10) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C8' C9' 1.542(10) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.51(7) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C11' C12' 1.47(4) . ?
C11' C16' 1.31(4) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.36(5) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.33(5) . ?
C14' C15' 1.38(4) . ?
C14' C17' 1.49(6) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.44(5) . ?
C16' H16' 0.9500 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 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
Cu02 I001 Cu02 58.98(7) . 5_558 ?
I001 Cu02 I001 121.02(7) . 5_558 ?
I001 Cu02 Cu02 62.51(8) . 5_558 ?
Cu02 Cu02 I001 58.51(8) 5_558 5_558 ?
N1 Cu02 I001 103.5(3) 6_567 5_558 ?
N1 Cu02 I001 109.3(4) 6_567 . ?
N1 Cu02 Cu02 124.8(3) 6_567 5_558 ?
N2 Cu02 I001 111.3(3) . . ?
N2 Cu02 I001 104.4(3) . 5_558 ?
N2 Cu02 Cu02 128.2(3) . 5_558 ?
N2 Cu02 N1 106.2(4) . 6_567 ?
C32 N1 Cu02 119.5(10) . 6_657 ?
C32 N1 C36 116.4(12) . . ?
C36 N1 Cu02 124.1(9) . 6_657 ?
C22 N2 Cu02 119.2(8) . . ?
C22 N2 C24 116.5(11) . . ?
C24 N2 Cu02 124.1(9) . . ?
C7 C1 C13 127.3(11) . . ?
C11 C1 C7 121.4(11) . . ?
C11 C1 C13 111.2(9) . . ?
C7 C6 C9 119.2(12) . . ?
C7 C6 C30 119.7(12) . . ?
C9 C6 C30 121.0(12) . . ?
C1 C7 H7 120.8 . . ?
C6 C7 C1 118.4(12) . . ?
C6 C7 H7 120.8 . . ?
C6 C9 H9 118.9 . . ?
C10 C9 C6 122.1(12) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(12) . . ?
C11 C10 H10 120.5 . . ?
C1 C11 C10 119.8(12) . . ?
C1 C11 C17 108.9(11) . . ?
C10 C11 C17 131.3(12) . . ?
C1 C13 C1 113.8(14) . 2_545 ?
C14 C13 C1 113.6(7) . 2_545 ?
C14 C13 C1 100.2(7) 2_545 2_545 ?
C14 C13 C1 113.6(7) 2_545 . ?
C14 C13 C1 100.2(7) . . ?
C14 C13 C14 116.2(15) 2_545 . ?
C15 C14 C13 127.8(11) . . ?
C15 C14 C17 120.8(12) . . ?
C17 C14 C13 111.4(10) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(12) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C19 120.3(12) . . ?
C15 C16 C20 120.4(12) . . ?
C19 C16 C20 119.2(12) . . ?
C14 C17 C11 108.2(11) . . ?
C18 C17 C11 131.0(12) . . ?
C18 C17 C14 120.8(12) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(12) . . ?
C19 C18 H18 120.8 . . ?
C16 C19 C18 120.6(12) . . ?
C16 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C16 119.8(12) . . ?
C23 C20 C16 122.3(12) . . ?
C23 C20 C21 117.8(12) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(12) . . ?
C22 C21 H21 120.7 . . ?
N2 C22 C21 123.7(12) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C20 C23 H23 119.6 . . ?
C20 C23 C24 120.7(13) . . ?
C24 C23 H23 119.6 . . ?
N2 C24 C23 122.6(12) . . ?
N2 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C30 C28 H28 119.5 . . ?
C36 C28 H28 119.5 . . ?
C36 C28 C30 121.1(13) . . ?
C28 C30 C6 122.9(13) . . ?
C39 C30 C6 121.4(13) . . ?
C39 C30 C28 115.7(13) . . ?
N1 C32 H32 118.3 . . ?
N1 C32 C39 123.4(14) . . ?
C39 C32 H32 118.3 . . ?
N1 C36 C28 122.8(13) . . ?
N1 C36 H36 118.6 . . ?
C28 C36 H36 118.6 . . ?
C30 C39 C32 120.6(14) . . ?
C30 C39 H39 119.7 . . ?
C32 C39 H39 119.7 . . ?
O3' S1' N1' 105.3(15) . . ?
O3' S1' C11' 111.4(14) . . ?
O4' S1' O3' 119.9(15) . . ?
O4' S1' N1' 108.3(16) . . ?
O4' S1' C11' 105.4(13) . . ?
N1' S1' C11' 105.7(15) . . ?
C18' O2' C19' 112(5) . . ?
S1' N1' H1' 120.3 . . ?
C10' N1' S1' 119(2) . . ?
C10' N1' H1' 120.3 . . ?
C3' N2' C1' 120.0 . . ?
N2' C3' H3' 120.0 . . ?
N2' C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C18' C5' C4' 117(3) . . ?
C18' C5' C6' 123(3) . . ?
C5' C6' H6' 120.0 . . ?
C1' C6' C5' 120.0 . . ?
C1' C6' H6' 120.0 . . ?
N2' C1' C7' 120(4) . . ?
C6' C1' N2' 120.0 . . ?
C6' C1' C7' 120(4) . . ?
C1' C7' H7'A 109.1 . . ?
C1' C7' H7'B 109.1 . . ?
H7'A C7' H7'B 107.8 . . ?
C8' C7' C1' 113(4) . . ?
C8' C7' H7'A 109.1 . . ?
C8' C7' H7'B 109.1 . . ?
C7' C8' H8'A 110.2 . . ?
C7' C8' H8'B 110.2 . . ?
C7' C8' C9' 108(5) . . ?
H8'A C8' H8'B 108.5 . . ?
C9' C8' H8'A 110.2 . . ?
C9' C8' H8'B 110.2 . . ?
C8' C9' H9'A 108.9 . . ?
C8' C9' H9'B 108.9 . . ?
H9'A C9' H9'B 107.7 . . ?
C10' C9' C8' 114(5) . . ?
C10' C9' H9'A 108.9 . . ?
C10' C9' H9'B 108.9 . . ?
N1' C10' C9' 113(3) . . ?
N1' C10' H10A 109.0 . . ?
N1' C10' H10B 109.0 . . ?
C9' C10' H10A 109.0 . . ?
C9' C10' H10B 109.0 . . ?
H10A C10' H10B 107.8 . . ?
C12' C11' S1' 119(2) . . ?
C16' C11' S1' 124(2) . . ?
C16' C11' C12' 117(3) . . ?
C11' C12' H12' 120.2 . . ?
C13' C12' C11' 120(3) . . ?
C13' C12' H12' 120.2 . . ?
C12' C13' H13' 119.0 . . ?
C14' C13' C12' 122(3) . . ?
C14' C13' H13' 119.0 . . ?
C13' C14' C15' 119(3) . . ?
C13' C14' C17' 120(3) . . ?
C15' C14' C17' 121(3) . . ?
C14' C15' H15' 120.0 . . ?
C14' C15' C16' 120(3) . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' C15' 121(3) . . ?
C11' C16' H16' 119.5 . . ?
C15' C16' H16' 119.5 . . ?
C14' C17' H17A 109.5 . . ?
C14' C17' H17B 109.5 . . ?
C14' C17' H17C 109.5 . . ?
H17A C17' H17B 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
O1' C18' O2' 126(6) . . ?
O1' C18' C5' 125(4) . . ?
C5' C18' O2' 110(5) . . ?
O2' C19' H19A 109.5 . . ?
O2' C19' H19B 109.5 . . ?
O2' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 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
Cu02 N1 C32 C39 177.6(11) 6_657 . . . ?
Cu02 N1 C36 C28 -178.1(10) 6_657 . . . ?
Cu02 N2 C22 C21 174.0(11) . . . . ?
Cu02 N2 C24 C23 -173.4(11) . . . . ?
N1 C32 C39 C30 0(2) . . . . ?
C1 C11 C17 C14 0.5(14) . . . . ?
C1 C11 C17 C18 -179.0(13) . . . . ?
C1 C13 C14 C15 59.7(18) 2_545 . . . ?
C1 C13 C14 C15 -178.6(13) . . . . ?
C1 C13 C14 C17 -120.1(11) 2_545 . . . ?
C1 C13 C14 C17 1.7(13) . . . . ?
C6 C9 C10 C11 -3(2) . . . . ?
C6 C30 C39 C32 -178.4(13) . . . . ?
C7 C1 C11 C10 -1.2(19) . . . . ?
C7 C1 C11 C17 179.5(11) . . . . ?
C7 C1 C13 C1 -58.6(11) . . . 2_545 ?
C7 C1 C13 C14 179.8(12) . . . . ?
C7 C1 C13 C14 55.2(18) . . . 2_545 ?
C7 C6 C9 C10 2(2) . . . . ?
C7 C6 C30 C28 147.0(14) . . . . ?
C7 C6 C30 C39 -33(2) . . . . ?
C9 C6 C7 C1 0.1(19) . . . . ?
C9 C6 C30 C28 -37(2) . . . . ?
C9 C6 C30 C39 143.0(15) . . . . ?
C9 C10 C11 C1 3(2) . . . . ?
C9 C10 C11 C17 -177.9(13) . . . . ?
C10 C11 C17 C14 -178.7(14) . . . . ?
C10 C11 C17 C18 2(2) . . . . ?
C11 C1 C7 C6 -0.4(19) . . . . ?
C11 C1 C13 C1 120.2(11) . . . 2_545 ?
C11 C1 C13 C14 -125.9(12) . . . 2_545 ?
C11 C1 C13 C14 -1.3(13) . . . . ?
C11 C17 C18 C19 -177.1(13) . . . . ?
C13 C1 C7 C6 178.4(12) . . . . ?
C13 C1 C11 C10 179.9(12) . . . . ?
C13 C1 C11 C17 0.6(14) . . . . ?
C13 C14 C15 C16 179.3(12) . . . . ?
C13 C14 C17 C11 -1.4(14) . . . . ?
C13 C14 C17 C18 178.2(11) . . . . ?
C14 C13 C14 C15 -55.8(12) 2_545 . . . ?
C14 C13 C14 C17 124.5(11) 2_545 . . . ?
C14 C15 C16 C19 1(2) . . . . ?
C14 C15 C16 C20 178.0(12) . . . . ?
C14 C17 C18 C19 3.4(19) . . . . ?
C15 C14 C17 C11 178.8(12) . . . . ?
C15 C14 C17 C18 -1.6(19) . . . . ?
C15 C16 C19 C18 0(2) . . . . ?
C15 C16 C20 C21 -36.7(19) . . . . ?
C15 C16 C20 C23 145.5(14) . . . . ?
C16 C20 C21 C22 -177.0(13) . . . . ?
C16 C20 C23 C24 177.2(13) . . . . ?
C17 C14 C15 C16 -1(2) . . . . ?
C17 C18 C19 C16 -3(2) . . . . ?
C19 C16 C20 C21 139.8(14) . . . . ?
C19 C16 C20 C23 -38(2) . . . . ?
C20 C16 C19 C18 -176.1(12) . . . . ?
C20 C21 C22 N2 0(2) . . . . ?
C20 C23 C24 N2 0(2) . . . . ?
C21 C20 C23 C24 -1(2) . . . . ?
C22 N2 C24 C23 1(2) . . . . ?
C23 C20 C21 C22 1(2) . . . . ?
C24 N2 C22 C21 -1(2) . . . . ?
C28 C30 C39 C32 2(2) . . . . ?
C30 C6 C7 C1 175.8(12) . . . . ?
C30 C6 C9 C10 -173.8(14) . . . . ?
C30 C28 C36 N1 2(2) . . . . ?
C32 N1 C36 C28 0(2) . . . . ?
C36 N1 C32 C39 0(2) . . . . ?
C36 C28 C30 C6 177.8(13) . . . . ?
C36 C28 C30 C39 -2(2) . . . . ?
S1' N1' C10' C9' 77(6) . . . . ?
S1' C11' C12' C13' -177(3) . . . . ?
S1' C11' C16' C15' -176(3) . . . . ?
O3' S1' N1' C10' 166(3) . . . . ?
O3' S1' C11' C12' -36(3) . . . . ?
O3' S1' C11' C16' 145(3) . . . . ?
O4' S1' N1' C10' -65(3) . . . . ?
O4' S1' C11' C12' -167(3) . . . . ?
O4' S1' C11' C16' 13(3) . . . . ?
N1' S1' C11' C12' 78(3) . . . . ?
N1' S1' C11' C16' -101(3) . . . . ?
N2' C3' C4' C5' 0.0 . . . . ?
N2' C1' C7' C8' -52(7) . . . . ?
C3' N2' C1' C6' 0.0 . . . . ?
C3' N2' C1' C7' 172(4) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' C5' C18' 174(4) . . . . ?
C4' C5' C6' C1' 0.0 . . . . ?
C4' C5' C18' O1' -11(8) . . . . ?
C4' C5' C18' O2' 170(3) . . . . ?
C5' C6' C1' N2' 0.0 . . . . ?
C5' C6' C1' C7' -172(4) . . . . ?
C6' C5' C18' O1' 164(5) . . . . ?
C6' C5' C18' O2' -16(6) . . . . ?
C6' C1' C7' C8' 120(5) . . . . ?
C1' N2' C3' C4' 0.0 . . . . ?
C1' C7' C8' C9' 178(5) . . . . ?
C7' C8' C9' C10' 116(7) . . . . ?
C8' C9' C10' N1' 180(6) . . . . ?
C11' S1' N1' C10' 48(3) . . . . ?
C11' C12' C13' C14' -12(6) . . . . ?
C12' C11' C16' C15' 4(5) . . . . ?
C12' C13' C14' C15' 13(6) . . . . ?
C12' C13' C14' C17' -175(4) . . . . ?
C13' C14' C15' C16' -5(5) . . . . ?
C14' C15' C16' C11' -4(5) . . . . ?
C16' C11' C12' C13' 3(5) . . . . ?
C17' C14' C15' C16' -177(4) . . . . ?
C18' C5' C6' C1' -174(4) . . . . ?
C19' O2' C18' O1' 8(9) . . . . ?
C19' O2' C18' C5' -172(5) . . . . ?

_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 3.086
_oxdiff_exptl_absorpt_empirical_full_min 0.478
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.633(8)
2 0.367(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_ef-hyt-1-bthh
_database_code_depnum_ccdc_archive 'CCDC 2341937'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H52 Cu2 I2 N6 O4 S'
_chemical_formula_sum            'C64 H52 Cu2 I2 N6 O4 S'
_chemical_formula_weight         1382.05
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.4830(3)
_cell_length_b                   21.8147(3)
_cell_length_c                   15.0660(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6403.29(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11376
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      74.0370
_cell_measurement_theta_min      3.0430
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    9.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33135
_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 light yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22204
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.324
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   5.00   0.50    1.12    --    0.00 -82.00  60.00   56
  2  ω    -42.00  -9.00   0.50    1.12    --    0.00 -77.00   0.00   66
  3  ω    -28.00  22.00   0.50    1.12    --    0.00 -77.00 -90.00  100
  4  ω     11.00  56.00   0.50    4.50    --   95.80 -30.00  90.00   90
  5  ω     58.00 117.00   0.50    4.50    --   95.80 -61.00-180.00  118
  6  ω     79.00 110.00   0.50    4.50    --   95.80 -30.00  90.00   62
  7  ω      7.00 125.00   0.50    4.50    --   95.80 -77.00 120.00  236
  8  ω      6.00 105.00   0.50    4.50    --   95.80 -30.00   0.00  198
  9  ω     77.00 110.00   0.50    4.50    --   95.80 -45.00 120.00   66
;
_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      -0.0171738000
_diffrn_orient_matrix_UB_12      -0.0486611000
_diffrn_orient_matrix_UB_13      -0.0542472000
_diffrn_orient_matrix_UB_21      -0.0127845000
_diffrn_orient_matrix_UB_22      0.0622590000
_diffrn_orient_matrix_UB_23      -0.0426836000
_diffrn_orient_matrix_UB_31      0.1000798000
_diffrn_orient_matrix_UB_32      -0.0003696000
_diffrn_orient_matrix_UB_33      -0.0148443000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5610
_reflns_number_total             6347
_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.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.056
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1640P)²+96.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.2869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C34 = C34-C35 = C34-C33 = C32-C33 = C32-C31
 1.53 with sigma of 0.002
 O4-C41 = O4-C42
 1.43 with sigma of 0.02
 C37-C42
 4.2 with sigma of 0.02
 N3-C31
 1.47 with sigma of 0.002
 C38-C41
 1.53 with sigma of 0.002
 C39-O3
 2.8 with sigma of 0.02
 O4-C37
 2.7 with sigma of 0.02
 O3-C41
 1.23 with sigma of 0.02
 N4-C33
 2.6 with sigma of 0.02
 C40-C28
 3 with sigma of 0.02
 O3-O4
 2.25 with sigma of 0.02
 C34-C32
 2.5 with sigma of 0.02
 C32-N3
 2.7 with sigma of 0.02
 C36-C33 \\sim C36-C35 \\sim C35-C33
 with sigma of 0.02
 C35-C33 \\sim C32-C34 \\sim C31-C33
 with sigma of 0.02
 C37-C41 \\sim C39-C41
 with sigma of 0.02
 O2-N3 \\sim O1-N3
 with sigma of 0.02
3. Restrained planarity
 O3, O4, N4, C34, C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S1, O1, O2, O3, O4, N3, N4, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
 C34, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: S1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N3(0.5) H3(0.5) C29(0.5)
 H29(0.5) C24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) C28(0.5)
 H28(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C37(0.5) H37(0.5) C38(0.5) C39(0.5)
 H39(0.5) C40(0.5) H40(0.5) N4(0.5) C36(0.5) C41(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) H42C(0.5)
7.a Riding coordinates:
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C)
7.b Ternary CH refined with riding coordinates:
 C34(H34)
7.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C15(H15), C16(H16),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), N3(H3), C29(H29), C25(H25),
 C26(H26), C28(H28), C37(H37), C39(H39), C40(H40)
7.e Fitted hexagon refined as free rotating group:
 C29(C24,C25,C26,C27,C28), C37(C38,C39,C40,N4,C36)
7.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.41606(3) 0.06306(3) -0.05672(4) 0.0283(2) Uani 1 1 d . . . . .
Cu1 Cu 0.47841(7) 0.01518(6) 0.07957(9) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.5195(4) 0.0855(4) 0.1533(5) 0.0317(17) Uani 1 1 d . . . . .
N2 N 0.9116(4) 0.4684(4) 0.8398(5) 0.0301(17) Uani 1 1 d . . . . .
C1 C 0.5554(6) 0.0714(4) 0.2260(7) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.561876 0.030216 0.239416 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5836(5) 0.1145(5) 0.2824(7) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.609034 0.102146 0.331486 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5737(5) 0.1765(4) 0.2655(6) 0.0275(19) Uani 1 1 d . . . . .
C4 C 0.5369(5) 0.1923(4) 0.1893(7) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.530623 0.233234 0.174056 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5099(5) 0.1458(4) 0.1365(7) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.484001 0.156744 0.087121 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6017(5) 0.2236(4) 0.3276(6) 0.0285(18) Uani 1 1 d . . . . .
C7 C 0.5657(5) 0.2781(4) 0.3442(7) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.526334 0.286966 0.311623 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5881(5) 0.3190(4) 0.4087(7) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.562844 0.354105 0.421335 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6478(5) 0.3071(4) 0.4535(6) 0.0249(17) Uani 1 1 d . . . . .
C10 C 0.6853(4) 0.2537(4) 0.4355(6) 0.0244(17) Uani 1 1 d . . . . .
C11 C 0.6624(4) 0.2117(4) 0.3735(6) 0.0244(17) Uani 1 1 d . . . . .
H11 H 0.687171 0.176032 0.362538 0.029 Uiso 1 1 calc R U . . .
C12 C 0.750000 0.250000 0.4925(8) 0.024(2) Uani 1 2 d S T P . .
C13 C 0.7441(4) 0.3090(4) 0.5469(6) 0.0234(17) Uani 1 1 d . . . . .
C14 C 0.6852(5) 0.3418(4) 0.5224(6) 0.0266(18) Uani 1 1 d . . . . .
C15 C 0.6705(5) 0.3971(4) 0.5632(6) 0.0292(19) Uani 1 1 d . . . . .
H15 H 0.631625 0.419197 0.547007 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7141(5) 0.4191(4) 0.6280(7) 0.0311(19) Uani 1 1 d . . . . .
H16 H 0.703944 0.455901 0.656340 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7736(5) 0.3865(4) 0.6516(6) 0.0270(18) Uani 1 1 d . . . . .
C18 C 0.7882(4) 0.3308(4) 0.6108(6) 0.0248(17) Uani 1 1 d . . . . .
H18 H 0.827215 0.308693 0.626487 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8206(5) 0.4127(4) 0.7187(6) 0.0283(18) Uani 1 1 d . . . . .
C20 C 0.7970(5) 0.4435(5) 0.7935(7) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.750094 0.446236 0.804106 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8431(5) 0.4703(5) 0.8530(6) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.826148 0.490115 0.903032 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9351(5) 0.4369(4) 0.7700(6) 0.0270(19) Uani 1 1 d . . . . .
H22 H 0.982279 0.433486 0.762214 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8919(5) 0.4089(4) 0.7086(6) 0.0294(19) Uani 1 1 d . . . . .
H23 H 0.910401 0.387699 0.660694 0.035 Uiso 1 1 calc R U . . .
S1 S 0.8806(3) 0.4922(3) 0.4757(4) 0.0448(12) Uani 0.5 1 d . . P A -1
O1 O 0.9351(9) 0.4547(8) 0.4948(11) 0.050(4) Uani 0.5 1 d D . P A -1
O2 O 0.8198(11) 0.4668(10) 0.4397(15) 0.077(6) Uani 0.5 1 d D . P A -1
O3 O 0.784(2) 0.8435(17) 0.873(2) 0.284(19) Uani 0.5 1 d D U P A -1
O4 O 0.7363(18) 0.8672(17) 0.738(3) 0.277(18) Uani 0.5 1 d D U P A -1
N3 N 0.9093(14) 0.5433(11) 0.399(2) 0.093(7) Uani 0.5 1 d D U P A -1
H3 H 0.942214 0.530091 0.366042 0.111 Uiso 0.5 1 calc R U P A -1
C29 C 0.9105(5) 0.5622(7) 0.6197(9) 0.042(5) Uani 0.5 1 d G . P A -1
H29 H 0.956338 0.554502 0.606483 0.050 Uiso 0.5 1 calc R U P A -1
C24 C 0.8591(7) 0.5393(7) 0.5650(8) 0.043(4) Uani 0.5 1 d G . P A -1
C25 C 0.7906(6) 0.5507(7) 0.5848(9) 0.042(4) Uani 0.5 1 d G . P A -1
H25 H 0.756205 0.535414 0.548234 0.050 Uiso 0.5 1 calc R U P A -1
C26 C 0.7735(5) 0.5852(7) 0.6593(9) 0.047(5) Uani 0.5 1 d G . P A -1
H26 H 0.727711 0.592836 0.672499 0.056 Uiso 0.5 1 calc R U P A -1
C27 C 0.8250(6) 0.6081(6) 0.7139(7) 0.027(3) Uani 0.5 1 d G . P A -1
C28 C 0.8934(5) 0.5966(6) 0.6942(9) 0.040(4) Uani 0.5 1 d DG . P A -1
H28 H 0.927843 0.611924 0.730751 0.049 Uiso 0.5 1 calc R U P A -1
C30 C 0.8068(14) 0.6476(10) 0.7903(15) 0.045(5) Uani 0.5 1 d . . P A -1
H30A H 0.821283 0.688907 0.778551 0.067 Uiso 0.5 1 calc R U P A -1
H30B H 0.829337 0.632793 0.842716 0.067 Uiso 0.5 1 calc R U P A -1
H30C H 0.758004 0.646845 0.799083 0.067 Uiso 0.5 1 calc R U P A -1
C31 C 0.8870(18) 0.6062(11) 0.380(3) 0.111(9) Uani 0.5 1 d D U P A -1
H31A H 0.842986 0.609960 0.409164 0.133 Uiso 0.5 1 calc R U P A -1
H31B H 0.876711 0.605878 0.316524 0.133 Uiso 0.5 1 calc R U P A -1
C32 C 0.922(2) 0.6682(12) 0.3950(16) 0.137(11) Uani 0.5 1 d D U P A -1
H32A H 0.969061 0.666319 0.374744 0.164 Uiso 0.5 1 calc R U P A -1
H32B H 0.898355 0.699684 0.361300 0.164 Uiso 0.5 1 calc R U P A -1
C33 C 0.920(2) 0.6843(16) 0.4938(17) 0.163(12) Uani 0.5 1 d D U P A -1
H33A H 0.966682 0.690300 0.515018 0.196 Uiso 0.5 1 calc R U P A -1
H33B H 0.900191 0.650498 0.526739 0.196 Uiso 0.5 1 calc R U P A -1
C34 C 0.8783(17) 0.7424(14) 0.5106(16) 0.204(13) Uani 0.5 1 d D U P A -1
H34 H 0.900348 0.777417 0.481355 0.244 Uiso 0.5 1 calc R U P A -1
C35 C 0.8053(19) 0.735(3) 0.475(3) 0.225(19) Uani 0.5 1 d D U P A -1
H35A H 0.798954 0.735584 0.411661 0.337 Uiso 0.5 1 d R U P A -1
H35B H 0.772974 0.761613 0.502641 0.337 Uiso 0.5 1 d R U P A -1
H35C H 0.798194 0.693544 0.496031 0.337 Uiso 0.5 1 d R U P A -1
C37 C 0.8291(15) 0.7915(12) 0.6551(17) 0.248(15) Uani 0.5 1 d DG U P A -1
H37 H 0.796181 0.813198 0.623349 0.298 Uiso 0.5 1 calc R U P A -1
C38 C 0.8323(16) 0.7969(11) 0.7470(17) 0.257(15) Uani 0.5 1 d DG U P A -1
C39 C 0.8814(19) 0.7644(11) 0.7945(16) 0.268(17) Uani 0.5 1 d DG U P A -1
H39 H 0.883573 0.767982 0.855899 0.321 Uiso 0.5 1 calc R U P A -1
C40 C 0.9274(19) 0.7265(11) 0.750(2) 0.258(16) Uani 0.5 1 d DG U P A -1
H40 H 0.960313 0.704734 0.781890 0.310 Uiso 0.5 1 calc R U P A -1
N4 N 0.9242(17) 0.7211(11) 0.6583(19) 0.252(16) Uani 0.5 1 d DG U P A -1
C36 C 0.8751(17) 0.7536(12) 0.6108(16) 0.227(14) Uani 0.5 1 d DG U P A -1
C41 C 0.7815(18) 0.8387(15) 0.795(2) 0.260(16) Uani 0.5 1 d D U P A -1
C42 C 0.681(3) 0.910(2) 0.759(6) 0.25(3) Uani 0.5 1 d D U P A -1
H42A H 0.640280 0.887251 0.773519 0.378 Uiso 0.5 1 d R U P A -1
H42B H 0.672310 0.936621 0.710238 0.378 Uiso 0.5 1 d R U P A -1
H42C H 0.695220 0.933381 0.809889 0.378 Uiso 0.5 1 d R U 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 2.6044(15) . ?
I1 Cu1 2.6943(15) 5_655 ?
Cu1 Cu1 2.626(3) 5_655 ?
Cu1 N1 2.056(8) . ?
Cu1 N2 2.052(8) 6_556 ?
N1 C1 1.335(13) . ?
N1 C5 1.353(12) . ?
N2 C21 1.349(12) . ?
N2 C22 1.337(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(13) . ?
C3 C4 1.396(14) . ?
C3 C6 1.492(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(13) . ?
C6 C11 1.394(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(13) . ?
C9 C10 1.402(12) . ?
C9 C14 1.476(12) . ?
C10 C11 1.381(12) . ?
C10 C12 1.528(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.530(11) . ?
C12 C13 1.530(11) 2_655 ?
C13 C14 1.401(12) . ?
C13 C18 1.376(12) . ?
C14 C15 1.384(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.406(13) . ?
C17 C18 1.391(12) . ?
C17 C19 1.480(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(14) . ?
C19 C23 1.399(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.392(13) . ?
C23 H23 0.9300 . ?
S1 O1 1.372(18) . ?
S1 O2 1.42(2) . ?
S1 N3 1.70(3) . ?
S1 C24 1.744(10) . ?
O3 C41 1.180(17) . ?
O4 C41 1.378(17) . ?
O4 C42 1.452(18) . ?
N3 H3 0.8600 . ?
N3 C31 1.470(2) . ?
C29 H29 0.9300 . ?
C29 C24 1.3900 . ?
C29 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C30 1.48(2) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.530(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.529(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.530(2) . ?
C34 H34 0.9800 . ?
C34 C35 1.530(2) . ?
C34 C36 1.531(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9596 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 C39 1.3900 . ?
C38 C41 1.529(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 N4 1.3900 . ?
N4 C36 1.3900 . ?
C42 H42A 0.9602 . ?
C42 H42B 0.9603 . ?
C42 H42C 0.9601 . ?

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 Cu1 59.38(5) . 5_655 ?
I1 Cu1 I1 120.61(5) . 5_655 ?
I1 Cu1 Cu1 62.01(6) . 5_655 ?
Cu1 Cu1 I1 58.60(5) 5_655 5_655 ?
N1 Cu1 I1 104.2(2) . 5_655 ?
N1 Cu1 I1 108.0(2) . . ?
N1 Cu1 Cu1 123.8(2) . 5_655 ?
N2 Cu1 I1 111.7(2) 6_556 . ?
N2 Cu1 I1 104.1(2) 6_556 5_655 ?
N2 Cu1 Cu1 128.2(3) 6_556 5_655 ?
N2 Cu1 N1 107.4(3) 6_556 . ?
C1 N1 Cu1 118.4(6) . . ?
C1 N1 C5 116.7(8) . . ?
C5 N1 Cu1 124.8(7) . . ?
C21 N2 Cu1 121.6(7) . 6_666 ?
C22 N2 Cu1 120.3(6) . 6_666 ?
C22 N2 C21 118.0(8) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(9) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(9) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.5(9) . . ?
C2 C3 C6 120.2(8) . . ?
C4 C3 C6 122.3(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.3(9) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 120.7(8) . . ?
C11 C6 C3 119.6(8) . . ?
C11 C6 C7 119.6(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(9) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(9) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.3(8) . . ?
C8 C9 C14 131.9(8) . . ?
C10 C9 C14 107.8(8) . . ?
C9 C10 C12 111.3(7) . . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 C12 127.7(7) . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 119.0(8) . . ?
C10 C11 H11 120.5 . . ?
C10 C12 C10 111.5(10) . 2_655 ?
C10 C12 C13 114.0(5) . 2_655 ?
C10 C12 C13 101.2(5) 2_655 2_655 ?
C10 C12 C13 101.3(5) . . ?
C10 C12 C13 114.0(5) 2_655 . ?
C13 C12 C13 115.3(10) . 2_655 ?
C14 C13 C12 110.5(7) . . ?
C18 C13 C12 128.2(8) . . ?
C18 C13 C14 121.3(8) . . ?
C13 C14 C9 109.1(8) . . ?
C15 C14 C9 131.0(8) . . ?
C15 C14 C13 119.8(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(9) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C19 119.2(8) . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 C19 120.8(8) . . ?
C13 C18 C17 118.8(8) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C17 122.4(9) . . ?
C20 C19 C23 116.4(8) . . ?
C23 C19 C17 121.1(9) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
N2 C21 C20 121.9(9) . . ?
N2 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
N2 C22 H22 118.6 . . ?
N2 C22 C23 122.8(9) . . ?
C23 C22 H22 118.6 . . ?
C19 C23 H23 119.9 . . ?
C22 C23 C19 120.1(9) . . ?
C22 C23 H23 119.9 . . ?
O1 S1 O2 119.6(12) . . ?
O1 S1 N3 106.2(11) . . ?
O1 S1 C24 112.0(9) . . ?
O2 S1 N3 105.8(12) . . ?
O2 S1 C24 109.0(10) . . ?
N3 S1 C24 102.7(12) . . ?
C41 O4 C42 129(5) . . ?
S1 N3 H3 114.7 . . ?
C31 N3 S1 131(3) . . ?
C31 N3 H3 114.7 . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C24 S1 119.7(8) . . ?
C25 C24 S1 120.1(8) . . ?
C25 C24 C29 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C30 119.9(13) . . ?
C28 C27 C30 120.1(13) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 104.4 . . ?
N3 C31 H31B 104.4 . . ?
N3 C31 C32 131.6(17) . . ?
H31A C31 H31B 105.6 . . ?
C32 C31 H31A 104.4 . . ?
C32 C31 H31B 104.4 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C31 110.0(14) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.3(10) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34 109.7 . . ?
C33 C34 C35 110.1(14) . . ?
C33 C34 C36 108.4(12) . . ?
C35 C34 H34 109.7 . . ?
C35 C34 C36 109.1(13) . . ?
C36 C34 H34 109.7 . . ?
C34 C35 H35A 117.8 . . ?
C34 C35 H35B 112.8 . . ?
C34 C35 H35C 97.0 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C41 119.7(8) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C41 120.3(8) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
N4 C40 C39 120.0 . . ?
N4 C40 H40 120.0 . . ?
C40 N4 C36 120.0 . . ?
C37 C36 C34 126.5(14) . . ?
N4 C36 C34 113.5(14) . . ?
N4 C36 C37 120.0 . . ?
O3 C41 O4 127.1(12) . . ?
O3 C41 C38 120.1(14) . . ?
O4 C41 C38 112.8(11) . . ?
O4 C42 H42A 109.7 . . ?
O4 C42 H42B 110.9 . . ?
O4 C42 H42C 107.8 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 -177.8(8) . . . . ?
Cu1 N1 C5 C4 178.1(8) . . . . ?
Cu1 N2 C21 C20 173.7(8) 6_666 . . . ?
Cu1 N2 C22 C23 -174.0(7) 6_666 . . . ?
N1 C1 C2 C3 1.4(16) . . . . ?
N2 C22 C23 C19 -0.5(15) . . . . ?
C1 N1 C5 C4 1.7(15) . . . . ?
C1 C2 C3 C4 -2.1(15) . . . . ?
C1 C2 C3 C6 177.9(9) . . . . ?
C2 C3 C4 C5 2.6(15) . . . . ?
C2 C3 C6 C7 -144.4(10) . . . . ?
C2 C3 C6 C11 31.9(14) . . . . ?
C3 C4 C5 N1 -2.5(16) . . . . ?
C3 C6 C7 C8 173.3(9) . . . . ?
C3 C6 C11 C10 -175.4(8) . . . . ?
C4 C3 C6 C7 35.5(14) . . . . ?
C4 C3 C6 C11 -148.2(10) . . . . ?
C5 N1 C1 C2 -1.1(15) . . . . ?
C6 C3 C4 C5 -177.4(9) . . . . ?
C6 C7 C8 C9 3.0(15) . . . . ?
C7 C6 C11 C10 0.9(14) . . . . ?
C7 C8 C9 C10 -1.1(14) . . . . ?
C7 C8 C9 C14 178.2(10) . . . . ?
C8 C9 C10 C11 -1.0(14) . . . . ?
C8 C9 C10 C12 179.7(8) . . . . ?
C8 C9 C14 C13 179.7(10) . . . . ?
C8 C9 C14 C15 0.5(18) . . . . ?
C9 C10 C11 C6 1.0(13) . . . . ?
C9 C10 C12 C10 -121.2(8) . . . 2_655 ?
C9 C10 C12 C13 124.9(8) . . . 2_655 ?
C9 C10 C12 C13 0.5(9) . . . . ?
C9 C14 C15 C16 178.7(9) . . . . ?
C10 C9 C14 C13 -1.0(10) . . . . ?
C10 C9 C14 C15 179.8(10) . . . . ?
C10 C12 C13 C14 -1.1(9) . . . . ?
C10 C12 C13 C14 118.8(8) 2_655 . . . ?
C10 C12 C13 C18 179.8(9) . . . . ?
C10 C12 C13 C18 -60.3(12) 2_655 . . . ?
C11 C6 C7 C8 -3.0(15) . . . . ?
C11 C10 C12 C10 59.5(8) . . . 2_655 ?
C11 C10 C12 C13 -54.4(12) . . . 2_655 ?
C11 C10 C12 C13 -178.8(9) . . . . ?
C12 C10 C11 C6 -179.8(8) . . . . ?
C12 C13 C14 C9 1.3(10) . . . . ?
C12 C13 C14 C15 -179.4(8) . . . . ?
C12 C13 C18 C17 179.1(8) . . . . ?
C13 C12 C13 C14 -124.7(7) 2_655 . . . ?
C13 C12 C13 C18 56.2(8) 2_655 . . . ?
C13 C14 C15 C16 -0.4(14) . . . . ?
C14 C9 C10 C11 179.6(8) . . . . ?
C14 C9 C10 C12 0.3(10) . . . . ?
C14 C13 C18 C17 0.0(13) . . . . ?
C14 C15 C16 C17 1.2(15) . . . . ?
C15 C16 C17 C18 -1.4(15) . . . . ?
C15 C16 C17 C19 177.5(9) . . . . ?
C16 C17 C18 C13 0.7(14) . . . . ?
C16 C17 C19 C20 39.0(14) . . . . ?
C16 C17 C19 C23 -139.6(10) . . . . ?
C17 C19 C20 C21 -176.7(9) . . . . ?
C17 C19 C23 C22 176.5(9) . . . . ?
C18 C13 C14 C9 -179.5(8) . . . . ?
C18 C13 C14 C15 -0.2(13) . . . . ?
C18 C17 C19 C20 -142.2(10) . . . . ?
C18 C17 C19 C23 39.3(14) . . . . ?
C19 C17 C18 C13 -178.1(8) . . . . ?
C19 C20 C21 N2 1.0(16) . . . . ?
C20 C19 C23 C22 -2.1(14) . . . . ?
C21 N2 C22 C23 3.3(14) . . . . ?
C22 N2 C21 C20 -3.5(15) . . . . ?
C23 C19 C20 C21 1.9(15) . . . . ?
S1 N3 C31 C32 109(4) . . . . ?
S1 C24 C25 C26 176.1(12) . . . . ?
O1 S1 N3 C31 -152(2) . . . . ?
O1 S1 C24 C29 35.7(13) . . . . ?
O1 S1 C24 C25 -140.4(11) . . . . ?
O2 S1 N3 C31 80(3) . . . . ?
O2 S1 C24 C29 170.3(13) . . . . ?
O2 S1 C24 C25 -5.8(15) . . . . ?
N3 S1 C24 C29 -77.9(13) . . . . ?
N3 S1 C24 C25 106.1(13) . . . . ?
N3 C31 C32 C33 -74(4) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24 S1 N3 C31 -35(3) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C30 176.5(16) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 C24 S1 -176.1(12) . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
C30 C27 C28 C29 -176.5(16) . . . . ?
C31 C32 C33 C34 -117(3) . . . . ?
C32 C33 C34 C35 57(4) . . . . ?
C32 C33 C34 C36 177(2) . . . . ?
C33 C34 C36 C37 -163(3) . . . . ?
C33 C34 C36 N4 17(3) . . . . ?
C35 C34 C36 C37 -43(3) . . . . ?
C35 C34 C36 N4 137(3) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C41 O3 180.0(6) . . . . ?
C37 C38 C41 O4 0.2(8) . . . . ?
C38 C37 C36 C34 179.8(6) . . . . ?
C38 C37 C36 N4 0.0 . . . . ?
C38 C39 C40 N4 0.0 . . . . ?
C39 C38 C41 O3 -0.1(10) . . . . ?
C39 C38 C41 O4 -179.8(4) . . . . ?
C39 C40 N4 C36 0.0 . . . . ?
C40 N4 C36 C34 -179.8(5) . . . . ?
C40 N4 C36 C37 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C41 180.0(6) . . . . ?
C41 C38 C39 C40 -180.0(6) . . . . ?
C42 O4 C41 O3 0.2(13) . . . . ?
C42 O4 C41 C38 179.9(6) . . . . ?

_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 2.121
_oxdiff_exptl_absorpt_empirical_full_min 0.495
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_ef-hyt-300-bthh2
_database_code_depnum_ccdc_archive 'CCDC 2341941'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H56 Cu4 I4 N8, C19 H26 N2 O2 S'
_chemical_formula_sum            'C109 H82 Cu4 I4 N10 O3 S'
_chemical_formula_weight         2373.66
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.7880(2)
_cell_length_b                   19.38730(10)
_cell_length_c                   15.04640(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6355.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25538
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.0600
_cell_measurement_theta_min      2.9790
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    8.878
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.225
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00 -11.00   0.50    1.00    --    0.00 -77.00 -30.00   52
  2  ω    -32.00  29.00   0.50    1.00    --    0.00 -82.00 150.00  122
  3  ω    -19.00   7.00   0.50    1.00    --    0.00 -82.00-180.00   52
  4  ω     -7.00  31.00   0.50    1.00    --    0.00 -82.00  60.00   76
  5  ω    -31.00  26.00   0.50    1.00    --    0.00 -82.00 -60.00  114
  6  ω     91.00 185.00   0.50    1.50    --   95.80  82.00-180.00  188
  7  ω     79.00 140.00   0.50    1.50    --   95.80  30.00 120.00  122
  8  ω     37.00  77.00   0.50    1.50    --   95.80 -61.00-150.00   80
  9  ω     13.00 114.00   0.50    1.50    --   95.80 -45.00-150.00  202
 10  ω     14.00 103.00   0.50    1.50    --   95.80 -30.00-150.00  178
 11  ω      7.00 178.00   0.50    1.50    --   95.80   0.00  30.00  342
;
_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      -0.0127724000
_diffrn_orient_matrix_UB_12      -0.0774096000
_diffrn_orient_matrix_UB_13      -0.0136283000
_diffrn_orient_matrix_UB_21      0.0590033000
_diffrn_orient_matrix_UB_22      -0.0063465000
_diffrn_orient_matrix_UB_23      -0.0559026000
_diffrn_orient_matrix_UB_31      0.0368331000
_diffrn_orient_matrix_UB_32      -0.0166656000
_diffrn_orient_matrix_UB_33      0.0847073000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6231
_reflns_number_total             6375
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.121
_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)+(0.0733P)²+29.2255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C39 \\sim N59-C19
 with sigma of 0.02
 C41-C37 \\sim C69-C33 \\sim C71-C61
 with sigma of 0.01
 N59-C2 \\sim C19-C2 \\sim C19-C39 \\sim C39-C41
 with sigma of 0.01
 C89-C41 \\sim C39-C41
 with sigma of 0.01
 C89-C39 \\sim C41-C19
 with sigma of 0.02
3. Restrained planarity
 C48, C80, C52, C23, C74, C43, C27
 with sigma of 0.1
 C33, C69, C9, C37, C75, C71, C61, N35
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N35) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C9) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S46, O66, N59, O91, C80, C2, C52, C48, C19, C23, C27, C39, C74, C41, C43, C37,
  C89, C9, C75, C69, C71, C33, N35, C61
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Fixed Sof: S46(0.25) O66(0.25) C48(0.25) H48(0.25) C74(0.25) C80(0.25)
 O91(0.25) C23(0.25) H23(0.25) C52(0.25) H52(0.25) N59(0.25) H59(0.25)
 C33(0.25) H33A(0.25) H33B(0.25) H33C(0.25) C27(0.25) H27(0.25) C2(0.25)
 H2A(0.25) H2B(0.25) C41(0.25) H41(0.25) C39(0.25) H39A(0.25) H39B(0.25)
 C19(0.25) H19A(0.25) H19B(0.25) C61(0.25) H61A(0.25) H61B(0.25) H61C(0.25)
 C71(0.25) N35(0.25) C69(0.25) C9(0.25) H9(0.25) C37(0.25) C75(0.25) H75(0.25)
 C89(0.25) H89A(0.25) H89B(0.25) H89C(0.25) C43(0.25) H43A(0.25) H43B(0.25)
 H43C(0.25)
7.a Riding coordinates:
 C33(H33A,H33B,H33C), C61(H61A,H61B,H61C)
7.b Ternary CH refined with riding coordinates:
 C41(H41)
7.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C39(H39A,H39B), C19(H19A,H19B)
7.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C28(H28), C30(H30), C4(H4), C20(H20), C68(H68), C84(H84), C25(H25),
 C86(H86), C13(H13), C53(H53), C58(H58), C60(H60), C62(H62), C48(H48), C23(H23),
  C52(H52), N59(H59), C27(H27), C9(H9), C75(H75)
7.e Fitted hexagon refined as free rotating group:
 C71(N35,C69,C9,C37,C75)
7.f Idealised Me refined as rotating group:
 C89(H89A,H89B,H89C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_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
I10 I 0.43589(2) 0.91672(2) -0.05857(2) 0.02921(14) Uani 1 1 d . . . . .
Cu22 Cu 0.48571(3) 0.97728(4) 0.07806(5) 0.0285(2) Uani 1 1 d . . . . .
N8 N 0.9171(2) 0.5172(2) 0.8434(3) 0.0309(10) Uani 1 1 d . . . . .
N6 N 0.5324(2) 0.9091(2) 0.1567(3) 0.0294(9) Uani 1 1 d . . . . .
C34 C 0.6590(2) 0.6835(2) 0.4770(3) 0.0208(9) Uani 1 1 d . . . . .
C36 C 0.750000 0.750000 0.5063(4) 0.0168(12) Uani 1 2 d S T P . .
C26 C 0.7478(2) 0.6846(2) 0.5624(3) 0.0199(9) Uani 1 1 d . . . . .
C24 C 0.7906(2) 0.6610(2) 0.6231(3) 0.0214(9) Uani 1 1 d . . . . .
H24 H 0.826880 0.686657 0.634238 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6943(2) 0.6468(2) 0.5449(3) 0.0204(9) Uani 1 1 d . . . . .
C28 C 0.6685(2) 0.7871(2) 0.3888(3) 0.0198(9) Uani 1 1 d . . . . .
H28 H 0.690886 0.827132 0.372324 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5914(2) 0.8901(3) 0.2888(4) 0.0281(10) Uani 1 1 d . . . . .
H30 H 0.613454 0.909248 0.337286 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5855(2) 0.8183(3) 0.2806(3) 0.0245(10) Uani 1 1 d . . . . .
C1 C 0.69103(19) 0.7431(2) 0.4530(3) 0.0183(9) Uani 1 1 d . . . . .
C4 C 0.6026(2) 0.6680(3) 0.4389(3) 0.0260(11) Uani 1 1 d . . . . .
H4 H 0.580261 0.628269 0.456705 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6121(2) 0.7718(3) 0.3482(3) 0.0234(9) Uani 1 1 d . . . . .
C20 C 0.5530(2) 0.7940(3) 0.2080(4) 0.0304(11) Uani 1 1 d . . . . .
H20 H 0.547960 0.745782 0.199311 0.036 Uiso 1 1 calc R U . . .
C82 C 0.7799(2) 0.5989(3) 0.6680(3) 0.0255(10) Uani 1 1 d . . . . .
C68 C 0.6834(2) 0.5848(3) 0.5889(4) 0.0266(11) Uani 1 1 d . . . . .
H68 H 0.647423 0.558735 0.576852 0.032 Uiso 1 1 calc R U . . .
C84 C 0.8113(2) 0.5349(3) 0.8067(4) 0.0333(12) Uani 1 1 d . . . . .
H84 H 0.769403 0.528204 0.821958 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5648(2) 0.9328(3) 0.2259(4) 0.0306(11) Uani 1 1 d . . . . .
H25 H 0.569878 0.981282 0.232059 0.037 Uiso 1 1 calc R U . . .
C86 C 0.5277(2) 0.8405(3) 0.1478(4) 0.0297(11) Uani 1 1 d . . . . .
H86 H 0.505977 0.822803 0.098025 0.036 Uiso 1 1 calc R U . . .
C78 C 0.8266(2) 0.5708(3) 0.7298(4) 0.0267(10) Uani 1 1 d . . . . .
C13 C 0.5798(2) 0.7120(3) 0.3740(3) 0.0253(10) Uani 1 1 d . . . . .
H13 H 0.541705 0.701564 0.346485 0.030 Uiso 1 1 calc R U . . .
C53 C 0.9318(2) 0.5527(3) 0.7704(4) 0.0334(12) Uani 1 1 d . . . . .
H53 H 0.974004 0.559812 0.757718 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8568(2) 0.5091(3) 0.8606(4) 0.0322(11) Uani 1 1 d . . . . .
H58 H 0.845184 0.484277 0.912379 0.039 Uiso 1 1 calc R U . . .
C60 C 0.8889(2) 0.5796(3) 0.7122(4) 0.0300(11) Uani 1 1 d . . . . .
H60 H 0.901861 0.603898 0.660661 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7261(2) 0.5615(3) 0.6510(4) 0.0298(11) Uani 1 1 d . . . . .
H62 H 0.718724 0.519718 0.682220 0.036 Uiso 1 1 calc R U . . .
S46 S 0.4999(4) 0.8832(4) 0.5280(5) 0.0552(18) Uani 0.25 1 d . . P A -1
O66 O 0.5109(11) 0.8316(10) 0.5788(14) 0.065(6) Uani 0.25 1 d . U P A -1
C48 C 0.4452(10) 0.7952(15) 0.4353(16) 0.042(5) Uani 0.25 1 d . . P A -1
H48 H 0.456751 0.763531 0.480519 0.051 Uiso 0.25 1 calc R U P A -1
C74 C 0.3910(11) 0.8169(13) 0.2848(17) 0.039(5) Uani 0.25 1 d . . P A -1
C80 C 0.4564(9) 0.8521(15) 0.4420(15) 0.044(5) Uani 0.25 1 d . . P A -1
O91 O 0.5433(11) 0.9349(10) 0.4989(13) 0.059(5) Uani 0.25 1 d . . P A -1
C23 C 0.4066(11) 0.8844(13) 0.3044(16) 0.038(5) Uani 0.25 1 d . . P A -1
H23 H 0.393535 0.919623 0.264825 0.046 Uiso 0.25 1 calc R U P A -1
C52 C 0.4388(11) 0.9028(14) 0.3753(19) 0.044(6) Uani 0.25 1 d . . P A -1
H52 H 0.450467 0.949611 0.382762 0.053 Uiso 0.25 1 calc R U P A -1
N59 N 0.4558(14) 0.915(2) 0.586(2) 0.087(8) Uani 0.25 1 d D . P A -1
H59 H 0.445785 0.958462 0.578370 0.105 Uiso 0.25 1 calc R U P A -1
C33 C 0.133(3) 0.780(5) 0.706(4) 0.17(2) Uani 0.25 1 d D U P A -1
H33A H 0.111869 0.747706 0.745557 0.249 Uiso 0.25 1 d R U P A -1
H33B H 0.103449 0.808496 0.674627 0.249 Uiso 0.25 1 d R U P A -1
H33C H 0.161049 0.808916 0.740617 0.249 Uiso 0.25 1 d R U P A -1
C27 C 0.4108(11) 0.7698(12) 0.3510(18) 0.040(5) Uani 0.25 1 d . . P A -1
H27 H 0.402947 0.721994 0.343644 0.048 Uiso 0.25 1 calc R U P A -1
C2 C 0.419(2) 0.862(3) 0.678(4) 0.139(13) Uani 0.25 1 d D U P A -1
H2A H 0.409994 0.813918 0.658797 0.167 Uiso 0.25 1 calc R U P A -1
H2B H 0.444567 0.860705 0.732335 0.167 Uiso 0.25 1 calc R U P A -1
C41 C 0.311(2) 0.857(2) 0.509(3) 0.140(11) Uani 0.25 1 d D U P A -1
H41 H 0.348521 0.831803 0.488394 0.168 Uiso 0.25 1 calc R U P A -1
C39 C 0.328(3) 0.939(2) 0.576(3) 0.143(12) Uani 0.25 1 d D U P A -1
H39A H 0.291701 0.969751 0.574130 0.172 Uiso 0.25 1 calc R U P A -1
H39B H 0.363237 0.963277 0.550161 0.172 Uiso 0.25 1 calc R U P A -1
C19 C 0.345(2) 0.913(3) 0.696(3) 0.115(11) Uani 0.25 1 d D U P A -1
H19A H 0.352114 0.954321 0.734234 0.138 Uiso 0.25 1 calc R U P A -1
H19B H 0.312036 0.884708 0.722171 0.138 Uiso 0.25 1 calc R U P A -1
C61 C 0.242(3) 0.613(3) 0.522(4) 0.125(13) Uani 0.25 1 d D U P A -1
H61A H 0.284848 0.608436 0.503438 0.188 Uiso 0.25 1 d R U P A -1
H61B H 0.214938 0.601316 0.472088 0.188 Uiso 0.25 1 d R U P A -1
H61C H 0.233938 0.580956 0.571438 0.188 Uiso 0.25 1 d R U P A -1
C71 C 0.237(2) 0.6892(19) 0.541(3) 0.144(11) Uani 0.25 1 d DG U P A -1
N35 N 0.1937(19) 0.701(2) 0.607(3) 0.161(12) Uani 0.25 1 d G U P A -1
C69 C 0.1815(17) 0.768(3) 0.634(2) 0.157(12) Uani 0.25 1 d DG U P A -1
C9 C 0.213(2) 0.8234(19) 0.596(3) 0.143(12) Uani 0.25 1 d G U P A -1
H9 H 0.204764 0.869233 0.615091 0.172 Uiso 0.25 1 calc R U P A -1
C37 C 0.257(2) 0.811(2) 0.531(3) 0.141(10) Uani 0.25 1 d DG U P A -1
C75 C 0.2690(19) 0.744(3) 0.504(2) 0.150(11) Uani 0.25 1 d G U P A -1
H75 H 0.298960 0.735843 0.458845 0.180 Uiso 0.25 1 calc R U P A -1
C89 C 0.254(2) 0.877(2) 0.417(3) 0.102(11) Uani 0.25 1 d D U P A -1
H89A H 0.232374 0.920718 0.430587 0.153 Uiso 0.25 1 calc R U P A -1
H89B H 0.223637 0.839985 0.412390 0.153 Uiso 0.25 1 calc R U P A -1
H89C H 0.275397 0.882209 0.360095 0.153 Uiso 0.25 1 calc R U P A -1
C43 C 0.3622(19) 0.798(2) 0.204(2) 0.069(9) Uani 0.25 1 d . U P A -1
H43A H 0.320947 0.817607 0.202082 0.104 Uiso 0.25 1 calc R U P A -1
H43B H 0.359189 0.747134 0.201553 0.104 Uiso 0.25 1 calc R U P A -1
H43C H 0.386446 0.814372 0.154134 0.104 Uiso 0.25 1 calc R U 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
I10 Cu22 2.6043(9) . ?
I10 Cu22 2.6884(9) 5_675 ?
Cu22 Cu22 2.5849(15) 5_675 ?
Cu22 N8 2.056(4) 6_566 ?
Cu22 N6 2.045(4) . ?
N8 C53 1.335(8) . ?
N8 C58 1.349(7) . ?
N6 C25 1.340(7) . ?
N6 C86 1.340(7) . ?
C34 C16 1.463(6) . ?
C34 C1 1.398(6) . ?
C34 C4 1.388(6) . ?
C36 C26 1.524(6) . ?
C36 C26 1.524(6) 2_665 ?
C36 C1 1.521(5) . ?
C36 C1 1.521(5) 2_665 ?
C26 C24 1.383(6) . ?
C26 C16 1.403(6) . ?
C24 H24 0.9500 . ?
C24 C82 1.400(7) . ?
C16 C68 1.393(7) . ?
C28 H28 0.9500 . ?
C28 C1 1.377(7) . ?
C28 C14 1.404(6) . ?
C30 H30 0.9500 . ?
C30 C12 1.403(7) . ?
C30 C25 1.385(8) . ?
C12 C14 1.476(7) . ?
C12 C20 1.385(7) . ?
C4 H4 0.9500 . ?
C4 C13 1.388(7) . ?
C14 C13 1.412(7) . ?
C20 H20 0.9500 . ?
C20 C86 1.392(7) . ?
C82 C78 1.483(7) . ?
C82 C62 1.400(7) . ?
C68 H68 0.9500 . ?
C68 C62 1.394(7) . ?
C84 H84 0.9500 . ?
C84 C78 1.390(8) . ?
C84 C58 1.375(8) . ?
C25 H25 0.9500 . ?
C86 H86 0.9500 . ?
C78 C60 1.395(7) . ?
C13 H13 0.9500 . ?
C53 H53 0.9500 . ?
C53 C60 1.382(7) . ?
C58 H58 0.9500 . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
S46 O66 1.281(19) . ?
S46 C80 1.71(3) . ?
S46 O91 1.45(2) . ?
S46 N59 1.43(4) . ?
C48 H48 0.9500 . ?
C48 C80 1.13(4) . ?
C48 C27 1.55(4) . ?
C74 C23 1.39(3) . ?
C74 C27 1.42(3) . ?
C74 C43 1.41(4) . ?
C80 C52 1.46(4) . ?
C23 H23 0.9500 . ?
C23 C52 1.32(4) . ?
C52 H52 0.9500 . ?
N59 H59 0.8800 . ?
N59 C2 1.91(4) . ?
C33 H33A 0.9801 . ?
C33 H33B 0.9798 . ?
C33 H33C 0.9802 . ?
C33 C69 1.52(4) . ?
C27 H27 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C19 1.91(4) . ?
C41 H41 1.0000 . ?
C41 C39 1.91(4) . ?
C41 C37 1.52(4) . ?
C41 C89 1.91(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C19 1.91(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C61 H61A 0.9801 . ?
C61 H61B 0.9801 . ?
C61 H61C 0.9801 . ?
C61 C71 1.52(4) . ?
C71 N35 1.3900 . ?
C71 C75 1.3900 . ?
N35 C69 1.3900 . ?
C69 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C37 1.3900 . ?
C37 C75 1.3900 . ?
C75 H75 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Cu22 I10 Cu22 58.45(3) . 5_675 ?
I10 Cu22 I10 121.55(3) . 5_675 ?
Cu22 Cu22 I10 59.15(3) 5_675 5_675 ?
Cu22 Cu22 I10 62.40(3) 5_675 . ?
N8 Cu22 I10 103.67(14) 6_566 5_675 ?
N8 Cu22 I10 108.69(14) 6_566 . ?
N8 Cu22 Cu22 124.65(14) 6_566 5_675 ?
N6 Cu22 I10 111.88(13) . . ?
N6 Cu22 I10 103.94(14) . 5_675 ?
N6 Cu22 Cu22 128.76(14) . 5_675 ?
N6 Cu22 N8 105.83(19) . 6_566 ?
C53 N8 Cu22 119.6(4) . 6_656 ?
C53 N8 C58 116.8(5) . . ?
C58 N8 Cu22 123.6(4) . 6_656 ?
C25 N6 Cu22 119.3(4) . . ?
C25 N6 C86 117.3(5) . . ?
C86 N6 Cu22 123.0(4) . . ?
C1 C34 C16 108.7(4) . . ?
C4 C34 C16 130.4(4) . . ?
C4 C34 C1 120.9(4) . . ?
C26 C36 C26 112.7(5) . 2_665 ?
C1 C36 C26 113.1(2) . 2_665 ?
C1 C36 C26 113.1(2) 2_665 . ?
C1 C36 C26 101.1(2) 2_665 2_665 ?
C1 C36 C26 101.1(2) . . ?
C1 C36 C1 116.3(5) 2_665 . ?
C24 C26 C36 128.4(4) . . ?
C24 C26 C16 120.7(4) . . ?
C16 C26 C36 110.9(4) . . ?
C26 C24 H24 120.3 . . ?
C26 C24 C82 119.5(4) . . ?
C82 C24 H24 120.3 . . ?
C26 C16 C34 108.3(4) . . ?
C68 C16 C34 131.5(4) . . ?
C68 C16 C26 120.3(4) . . ?
C1 C28 H28 120.4 . . ?
C1 C28 C14 119.1(4) . . ?
C14 C28 H28 120.4 . . ?
C12 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C12 119.8(5) . . ?
C30 C12 C14 120.6(5) . . ?
C20 C12 C30 116.9(5) . . ?
C20 C12 C14 122.5(5) . . ?
C34 C1 C36 111.0(4) . . ?
C28 C1 C34 121.0(4) . . ?
C28 C1 C36 128.0(4) . . ?
C34 C4 H4 120.8 . . ?
C13 C4 C34 118.3(4) . . ?
C13 C4 H4 120.8 . . ?
C28 C14 C12 121.0(4) . . ?
C28 C14 C13 119.3(4) . . ?
C13 C14 C12 119.7(4) . . ?
C12 C20 H20 120.1 . . ?
C12 C20 C86 119.7(5) . . ?
C86 C20 H20 120.1 . . ?
C24 C82 C78 120.3(4) . . ?
C62 C82 C24 119.7(4) . . ?
C62 C82 C78 119.9(5) . . ?
C16 C68 H68 120.5 . . ?
C16 C68 C62 119.0(4) . . ?
C62 C68 H68 120.5 . . ?
C78 C84 H84 120.0 . . ?
C58 C84 H84 120.0 . . ?
C58 C84 C78 120.0(5) . . ?
N6 C25 C30 123.1(5) . . ?
N6 C25 H25 118.5 . . ?
C30 C25 H25 118.5 . . ?
N6 C86 C20 123.2(5) . . ?
N6 C86 H86 118.4 . . ?
C20 C86 H86 118.4 . . ?
C84 C78 C82 122.8(5) . . ?
C84 C78 C60 117.0(5) . . ?
C60 C78 C82 120.3(5) . . ?
C4 C13 C14 121.4(4) . . ?
C4 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N8 C53 H53 118.1 . . ?
N8 C53 C60 123.7(5) . . ?
C60 C53 H53 118.1 . . ?
N8 C58 C84 123.2(5) . . ?
N8 C58 H58 118.4 . . ?
C84 C58 H58 118.4 . . ?
C78 C60 H60 120.3 . . ?
C53 C60 C78 119.4(5) . . ?
C53 C60 H60 120.3 . . ?
C82 C62 H62 119.6 . . ?
C68 C62 C82 120.9(5) . . ?
C68 C62 H62 119.6 . . ?
O66 S46 C80 106.3(13) . . ?
O66 S46 O91 126.8(14) . . ?
O66 S46 N59 96(2) . . ?
O91 S46 C80 112.1(12) . . ?
N59 S46 C80 103.7(14) . . ?
N59 S46 O91 109.0(19) . . ?
C80 C48 H48 120.5 . . ?
C80 C48 C27 119(2) . . ?
C27 C48 H48 120.5 . . ?
C23 C74 C27 112(2) . . ?
C23 C74 C43 123(3) . . ?
C27 C74 C43 124(3) . . ?
C48 C80 S46 122(2) . . ?
C48 C80 C52 123(3) . . ?
C52 C80 S46 115(2) . . ?
C74 C23 H23 118.1 . . ?
C52 C23 C74 124(2) . . ?
C52 C23 H23 118.1 . . ?
C80 C52 H52 119.6 . . ?
C23 C52 C80 121(2) . . ?
C23 C52 H52 119.6 . . ?
S46 N59 H59 120.2 . . ?
S46 N59 C2 120(3) . . ?
C2 N59 H59 120.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C69 C33 H33A 132.4 . . ?
C69 C33 H33B 101.6 . . ?
C69 C33 H33C 92.1 . . ?
C48 C27 H27 119.4 . . ?
C74 C27 C48 121(2) . . ?
C74 C27 H27 119.4 . . ?
N59 C2 H2A 111.8 . . ?
N59 C2 H2B 111.8 . . ?
H2A C2 H2B 109.5 . . ?
C19 C2 N59 100.1(17) . . ?
C19 C2 H2A 111.8 . . ?
C19 C2 H2B 111.8 . . ?
C39 C41 H41 114.5 . . ?
C37 C41 H41 114.5 . . ?
C37 C41 C39 121(4) . . ?
C37 C41 C89 77(3) . . ?
C89 C41 H41 114.5 . . ?
C89 C41 C39 110(3) . . ?
C41 C39 H39A 109.9 . . ?
C41 C39 H39B 109.9 . . ?
C41 C39 C19 109(3) . . ?
H39A C39 H39B 108.3 . . ?
C19 C39 H39A 109.9 . . ?
C19 C39 H39B 109.9 . . ?
C2 C19 C39 99.6(17) . . ?
C2 C19 H19A 111.9 . . ?
C2 C19 H19B 111.9 . . ?
C39 C19 H19A 111.9 . . ?
C39 C19 H19B 111.9 . . ?
H19A C19 H19B 109.6 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C71 C61 H61A 101.5 . . ?
C71 C61 H61B 109.3 . . ?
C71 C61 H61C 117.3 . . ?
N35 C71 C61 110(5) . . ?
N35 C71 C75 120.0 . . ?
C75 C71 C61 130(5) . . ?
C69 N35 C71 120.0 . . ?
N35 C69 C33 118(5) . . ?
N35 C69 C9 120.0 . . ?
C9 C69 C33 122(5) . . ?
C69 C9 H9 120.0 . . ?
C37 C9 C69 120.0 . . ?
C37 C9 H9 120.0 . . ?
C9 C37 C41 126(4) . . ?
C9 C37 C75 120.0 . . ?
C75 C37 C41 110(4) . . ?
C71 C75 H75 120.0 . . ?
C37 C75 C71 120.0 . . ?
C37 C75 H75 120.0 . . ?
C41 C89 H89A 109.5 . . ?
C41 C89 H89B 109.5 . . ?
C41 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 C43 H43A 109.5 . . ?
C74 C43 H43B 109.5 . . ?
C74 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Cu22 N8 C53 C60 177.9(5) 6_656 . . . ?
Cu22 N8 C58 C84 -178.7(5) 6_656 . . . ?
Cu22 N6 C25 C30 171.6(4) . . . . ?
Cu22 N6 C86 C20 -171.5(4) . . . . ?
N8 C53 C60 C78 0.9(9) . . . . ?
C34 C16 C68 C62 179.4(5) . . . . ?
C34 C4 C13 C14 -1.2(8) . . . . ?
C36 C26 C24 C82 -179.8(4) . . . . ?
C36 C26 C16 C34 0.6(5) . . . . ?
C36 C26 C16 C68 179.6(4) . . . . ?
C26 C36 C26 C24 -61.0(4) 2_665 . . . ?
C26 C36 C26 C16 119.7(4) 2_665 . . . ?
C26 C36 C1 C34 1.5(5) . . . . ?
C26 C36 C1 C34 -119.2(4) 2_665 . . . ?
C26 C36 C1 C28 60.5(6) 2_665 . . . ?
C26 C36 C1 C28 -178.7(4) . . . . ?
C26 C24 C82 C78 176.8(5) . . . . ?
C26 C24 C82 C62 0.0(8) . . . . ?
C26 C16 C68 C62 0.6(8) . . . . ?
C24 C26 C16 C34 -178.7(4) . . . . ?
C24 C26 C16 C68 0.3(7) . . . . ?
C24 C82 C78 C84 145.5(5) . . . . ?
C24 C82 C78 C60 -34.6(8) . . . . ?
C24 C82 C62 C68 0.9(8) . . . . ?
C16 C34 C1 C36 -1.2(5) . . . . ?
C16 C34 C1 C28 179.0(4) . . . . ?
C16 C34 C4 C13 -179.1(5) . . . . ?
C16 C26 C24 C82 -0.6(7) . . . . ?
C16 C68 C62 C82 -1.2(8) . . . . ?
C28 C14 C13 C4 0.2(8) . . . . ?
C30 C12 C14 C28 -37.1(7) . . . . ?
C30 C12 C14 C13 141.4(5) . . . . ?
C30 C12 C20 C86 -0.4(8) . . . . ?
C12 C30 C25 N6 1.0(8) . . . . ?
C12 C14 C13 C4 -178.4(5) . . . . ?
C12 C20 C86 N6 -0.8(8) . . . . ?
C1 C34 C16 C26 0.4(5) . . . . ?
C1 C34 C16 C68 -178.5(5) . . . . ?
C1 C34 C4 C13 2.1(7) . . . . ?
C1 C36 C26 C24 178.0(5) . . . . ?
C1 C36 C26 C24 52.9(7) 2_665 . . . ?
C1 C36 C26 C16 -126.3(4) 2_665 . . . ?
C1 C36 C26 C16 -1.3(5) . . . . ?
C1 C36 C1 C34 124.4(4) 2_665 . . . ?
C1 C36 C1 C28 -55.9(4) 2_665 . . . ?
C1 C28 C14 C12 178.6(4) . . . . ?
C1 C28 C14 C13 0.0(7) . . . . ?
C4 C34 C16 C26 -178.5(5) . . . . ?
C4 C34 C16 C68 2.6(9) . . . . ?
C4 C34 C1 C36 177.8(4) . . . . ?
C4 C34 C1 C28 -2.0(7) . . . . ?
C14 C28 C1 C34 0.9(7) . . . . ?
C14 C28 C1 C36 -178.9(4) . . . . ?
C14 C12 C20 C86 178.3(5) . . . . ?
C20 C12 C14 C28 144.2(5) . . . . ?
C20 C12 C14 C13 -37.2(7) . . . . ?
C82 C78 C60 C53 -179.6(5) . . . . ?
C84 C78 C60 C53 0.2(8) . . . . ?
C25 N6 C86 C20 2.1(8) . . . . ?
C25 C30 C12 C14 -178.4(5) . . . . ?
C25 C30 C12 C20 0.3(8) . . . . ?
C86 N6 C25 C30 -2.1(8) . . . . ?
C78 C82 C62 C68 -175.9(5) . . . . ?
C78 C84 C58 N8 0.7(9) . . . . ?
C53 N8 C58 C84 0.4(9) . . . . ?
C58 N8 C53 C60 -1.2(9) . . . . ?
C58 C84 C78 C82 178.9(5) . . . . ?
C58 C84 C78 C60 -1.0(8) . . . . ?
C62 C82 C78 C84 -37.6(8) . . . . ?
C62 C82 C78 C60 142.2(6) . . . . ?
S46 C80 C52 C23 178(2) . . . . ?
O66 S46 C80 C48 -4(2) . . . . ?
O66 S46 C80 C52 -179.7(17) . . . . ?
O66 S46 N59 C2 -18(3) . . . . ?
C48 C80 C52 C23 2.3(19) . . . . ?
C74 C23 C52 C80 -4(3) . . . . ?
C80 S46 N59 C2 91(3) . . . . ?
C80 C48 C27 C74 -3(3) . . . . ?
O91 S46 C80 C48 138.5(17) . . . . ?
O91 S46 C80 C52 -37.3(18) . . . . ?
O91 S46 N59 C2 -150(3) . . . . ?
C23 C74 C27 C48 1(3) . . . . ?
N59 S46 C80 C48 -104(2) . . . . ?
N59 S46 C80 C52 80(2) . . . . ?
C33 C69 C9 C37 180.0(8) . . . . ?
C27 C48 C80 S46 -174.3(18) . . . . ?
C27 C48 C80 C52 1.2(16) . . . . ?
C27 C74 C23 C52 3(4) . . . . ?
C41 C37 C75 C71 158(4) . . . . ?
C39 C41 C37 C9 3(6) . . . . ?
C39 C41 C37 C75 -153(4) . . . . ?
C61 C71 N35 C69 -179(3) . . . . ?
C61 C71 C75 C37 179(3) . . . . ?
C71 N35 C69 C33 -180.0(8) . . . . ?
C71 N35 C69 C9 0.0 . . . . ?
N35 C71 C75 C37 0.0 . . . . ?
N35 C69 C9 C37 0.0 . . . . ?
C69 C9 C37 C41 -154(4) . . . . ?
C69 C9 C37 C75 0.0 . . . . ?
C9 C37 C75 C71 0.0 . . . . ?
C75 C71 N35 C69 0.0 . . . . ?
C89 C41 C37 C9 -102(3) . . . . ?
C89 C41 C37 C75 101(3) . . . . ?
C43 C74 C23 C52 -173(3) . . . . ?
C43 C74 C27 C48 177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 2.241
_oxdiff_exptl_absorpt_empirical_full_min 0.409
####################################################################### 
# 
# 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_ef-hyt-288-bthh
_database_code_depnum_ccdc_archive 'CCDC 2341940'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 Cu2 I2 N4, C18 H21 F3 N2 O2 S'
_chemical_formula_sum            'C63 H49 Cu2 F3 I2 N6 O2 S'
_chemical_formula_weight         1392.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.5675(6)
_cell_length_b                   21.5385(7)
_cell_length_c                   15.1075(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6367.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12073
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.2800
_cell_measurement_theta_min      3.0480
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    9.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15409
_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 light yellow'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.14
_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  0.1083
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -55.00   0.50    0.50    --    0.00 -38.00-150.00   62
  2  ω    -27.00  20.00   0.50    0.50    --    0.00 -82.00  90.00   94
  3  ω    -16.00  22.00   0.50    0.50    --    0.00 -82.00 -30.00   76
  4  ω    -33.00  -7.00   0.50    0.50    --    0.00 -38.00-150.00   52
  5  ω     55.00 121.00   0.50    2.00    --   95.80 -77.00 150.00  132
  6  ω     18.00 127.00   0.50    2.00    --   95.80 -82.00-180.00  218
  7  ω    120.00 182.00   0.50    2.00    --   95.80  15.00  30.00  124
  8  ω     75.00 102.00   0.50    2.00    --   95.80  15.00  30.00   54
  9  ω     84.00 185.00   0.50    2.00    --   95.80  30.00 -90.00  202
;
_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      -0.0025624000
_diffrn_orient_matrix_UB_12      0.0476917000
_diffrn_orient_matrix_UB_13      -0.0568613000
_diffrn_orient_matrix_UB_21      -0.0217939000
_diffrn_orient_matrix_UB_22      0.0609103000
_diffrn_orient_matrix_UB_23      0.0425941000
_diffrn_orient_matrix_UB_31      0.0996688000
_diffrn_orient_matrix_UB_32      0.0146012000
_diffrn_orient_matrix_UB_33      0.0077996000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4929
_reflns_number_total             5614
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.717
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.1271
_refine_ls_restrained_S_all      1.099
_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)+(0.1381P)²+303.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3440
_refine_ls_wR_factor_ref         0.3486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C30
 1.82 with sigma of 0.002
 S1-N4
 1.64 with sigma of 0.002
 N4-C29
 1.47 with sigma of 0.002
 C29-C28 = C27-C28 = C27-C25 = C25-C26 = C41-C25
 1.53 with sigma of 0.002
 C38-C37
 1.53 with sigma of 0.002
 F2-C37 = F3-C37 = F1-C37
 1.33 with sigma of 0.002
 C28-C25
 2.6 with sigma of 0.02
 C41-C26
 2.6 with sigma of 0.02
 C27-C41
 2.6 with sigma of 0.02
 C29-C27
 2.6 with sigma of 0.02
 C27-C26
 2.6 with sigma of 0.02
 C29-S1
 2.6 with sigma of 0.02
 N4-C28
 2.6 with sigma of 0.02
 C36-C37
 4 with sigma of 0.02
 O1-O2
 2.3 with sigma of 0.02
 C25-N3
 2.6 with sigma of 0.02
 C25-C24
 2.6 with sigma of 0.02
 F2-F1 \\sim F3-F2 \\sim F3-F1
 with sigma of 0.02
 C37-C24 \\sim C37-C39
 with sigma of 0.02
 F1-C38 \\sim F2-C38 \\sim F3-C38
 with sigma of 0.02
 O2-N4 \\sim O1-N4
 with sigma of 0.02
3. Restrained planarity
 C25, C41, N3, C40, C39, C38, C24, C37
 with sigma of 0.1
 C35, C34, C33, C32, C31, C30, C36, S1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim S1 \\sim O2 \\sim N4 \\sim C30 \\sim C29 \\sim C35 \\sim C31 \\sim C28
\\sim C34 \\sim C32 \\sim C27 \\sim C33 \\sim C25 \\sim C36 \\sim C41 \\sim C26
\\sim N3 \\sim C24 \\sim C40 \\sim C38 \\sim C39 \\sim C37 \\sim F1 \\sim F2
\\sim F3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
Uanis(N4) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim
Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Rigid body (RIGU) restrains
 N4, S1, C30, O1, O2, C35, C31, C29, C34, C32, C28, C33, C27, C36, C25, C26,
 C41, C24, N3, C38, C40, C37, C39, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: S1(0.5) C35(0.5) H35(0.5) C34(0.5) H34(0.5) C33(0.5) C32(0.5)
 H32(0.5) C31(0.5) H31(0.5) C30(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
 N3(0.5) H3(0.5) C41(0.5) C24(0.5) H24(0.5) C38(0.5) C39(0.5) H39(0.5) C40(0.5)
 H40(0.5) O1(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) N4(0.5) H4(0.5)
 C37(0.5) C25(0.5) C28(0.5) H28A(0.5) H28B(0.5) F1(0.5) F2(0.5) O2(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) C29(0.5) H29A(0.5) H29B(0.5) F3(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B), C29(H29A,H29B)
7.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C11(H11), C16(H16), C2(H2), C5(H5), C21(H21), C7(H7),
 C23(H23), C4(H4A), C20(H20), C1(H1), C10(H10), C15(H15), C35(H35), C34(H34),
 C32(H32), C31(H31), N3(H3), C24(H24), C39(H39), C40(H40), N4(H4)
7.c Fitted hexagon refined as free rotating group:
 C35(C34,C33,C32,C31,C30), N3(C41,C24,C38,C39,C40)
7.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C26(H26A,H26B,H26C)
;
_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 0.58206(5) 0.93377(4) 1.05628(6) 0.0270(4) Uani 1 1 d . . . . .
Cu1 Cu 0.52100(11) 0.98481(10) 0.92210(14) 0.0250(5) Uani 1 1 d . . . . .
N1 N 0.0890(6) 0.5310(6) 0.1580(8) 0.024(3) Uani 1 1 d . . . . .
C13 C 0.3148(7) 0.7467(7) 0.5610(9) 0.019(3) Uani 1 1 d . . . . .
C18 C 0.3386(7) 0.7910(6) 0.6220(9) 0.022(3) Uani 1 1 d . . . . .
H18 H 0.314069 0.828363 0.632135 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3145(7) 0.6577(6) 0.4752(9) 0.020(3) Uani 1 1 d . . . . .
C12 C 0.250000 0.750000 0.5060(12) 0.018(4) Uani 1 2 d S T P . .
N2 N 0.4808(7) 0.9165(6) 0.8435(8) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.4881(9) 0.8547(7) 0.8607(10) 0.030(3) Uani 1 1 d . . . . .
H22 H 0.511656 0.842258 0.912780 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2853(8) 0.5782(6) 0.3708(10) 0.023(3) Uani 1 1 d . . . . .
H11 H 0.294493 0.539394 0.343296 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2569(7) 0.6900(6) 0.4502(8) 0.016(3) Uani 1 1 d . . . . .
C16 C 0.4364(8) 0.7236(7) 0.6480(10) 0.028(3) Uani 1 1 d . . . . .
H16 H 0.477825 0.715193 0.678597 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1087(8) 0.5909(7) 0.2892(11) 0.030(3) Uani 1 1 d . . . . .
H2 H 0.089738 0.613786 0.337060 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3520(7) 0.6927(6) 0.5435(10) 0.021(3) Uani 1 1 d . . . . .
C5 C 0.1575(8) 0.5257(8) 0.1476(12) 0.034(4) Uani 1 1 d . . . . .
H5 H 0.174986 0.503552 0.098141 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4456(9) 0.9315(7) 0.7713(11) 0.031(4) Uani 1 1 d . . . . .
H21 H 0.438596 0.974294 0.759266 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1798(8) 0.5845(7) 0.2809(10) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.2118(8) 0.6680(6) 0.3879(10) 0.024(3) Uani 1 1 d . . . . .
H7 H 0.171586 0.690487 0.373422 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2272(7) 0.6112(7) 0.3462(9) 0.023(3) Uani 1 1 d . . . . .
C23 C 0.4622(9) 0.8095(7) 0.8048(11) 0.033(4) Uani 1 1 d . . . . .
H23 H 0.468515 0.766967 0.819064 0.039 Uiso 1 1 calc R U . . .
S1 S 0.3775(11) 0.4918(9) 0.0362(11) 0.116(6) Uani 0.5 1 d D U P A -1
C17 C 0.3991(8) 0.7785(7) 0.6672(11) 0.029(3) Uani 1 1 d . . . . .
C19 C 0.4274(8) 0.8255(7) 0.7288(11) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.2024(8) 0.5518(7) 0.2074(10) 0.030(3) Uani 1 1 d . . . . .
H4A H 0.250110 0.547285 0.197977 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4185(9) 0.8886(7) 0.7123(11) 0.032(4) Uani 1 1 d . . . . .
H20 H 0.394247 0.902115 0.661387 0.038 Uiso 1 1 calc R U . . .
C1 C 0.0663(8) 0.5634(8) 0.2268(11) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.018323 0.568027 0.233658 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3306(9) 0.6004(7) 0.4349(10) 0.029(4) Uani 1 1 d . . . . .
H10 H 0.370573 0.577960 0.450630 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4124(8) 0.6818(7) 0.5843(11) 0.031(4) Uani 1 1 d . . . . .
H15 H 0.438346 0.645936 0.569661 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4043(13) 0.4335(14) -0.1224(19) 0.073(8) Uani 0.5 1 d G U P A -1
H35 H 0.450513 0.444050 -0.109954 0.088 Uiso 0.5 1 calc R U P A -1
C34 C 0.3878(14) 0.4041(15) -0.2014(17) 0.068(8) Uani 0.5 1 d G U P A -1
H34 H 0.422679 0.394460 -0.242968 0.082 Uiso 0.5 1 calc R U P A -1
C33 C 0.3203(16) 0.3887(12) -0.2196(13) 0.070(8) Uani 0.5 1 d G U P A -1
C32 C 0.2693(12) 0.4028(15) -0.159(2) 0.077(8) Uani 0.5 1 d G U P A -1
H32 H 0.223095 0.392319 -0.171283 0.093 Uiso 0.5 1 calc R U P A -1
C31 C 0.2858(15) 0.4323(15) -0.0798(17) 0.082(8) Uani 0.5 1 d G U P A -1
H31 H 0.250928 0.441908 -0.038269 0.099 Uiso 0.5 1 calc R U P A -1
C30 C 0.3533(18) 0.4476(11) -0.0616(13) 0.084(8) Uani 0.5 1 d DG U P A -1
C36 C 0.296(3) 0.3675(18) -0.296(4) 0.088(12) Uani 0.5 1 d D U P A -1
H36A H 0.325436 0.380691 -0.344874 0.132 Uiso 0.5 1 calc R U P A -1
H36B H 0.249520 0.384231 -0.305791 0.132 Uiso 0.5 1 calc R U P A -1
H36C H 0.293485 0.322068 -0.294642 0.132 Uiso 0.5 1 calc R U P A -1
N3 N 0.358(3) 0.237(2) 0.098(2) 0.30(2) Uani 0.5 1 d DG U P A -1
H3 H 0.359520 0.243153 0.155991 0.365 Uiso 0.5 1 calc R U P A -1
C41 C 0.3981(17) 0.2719(17) 0.042(2) 0.294(19) Uani 0.5 1 d DG U P A -1
C24 C 0.3950(19) 0.2620(17) -0.049(2) 0.302(19) Uani 0.5 1 d DG U P A -1
H24 H 0.422692 0.285977 -0.087769 0.363 Uiso 0.5 1 calc R U P A -1
C38 C 0.352(2) 0.2169(19) -0.083(2) 0.321(19) Uani 0.5 1 d DG U P A -1
C39 C 0.311(3) 0.182(2) -0.026(2) 0.32(2) Uani 0.5 1 d DG U P A -1
H39 H 0.281346 0.151032 -0.049779 0.381 Uiso 0.5 1 calc R U P A -1
C40 C 0.314(3) 0.192(3) 0.064(2) 0.31(2) Uani 0.5 1 d G U P A -1
H40 H 0.286447 0.167798 0.103113 0.375 Uiso 0.5 1 calc R U P A -1
O1 O 0.428(2) 0.530(3) 0.021(4) 0.142(12) Uani 0.5 1 d D U P A -1
C26 C 0.515(2) 0.330(4) 0.035(4) 0.27(2) Uani 0.5 1 d D U P A -1
H26A H 0.513863 0.311916 -0.024373 0.400 Uiso 0.5 1 calc R U P A -1
H26B H 0.550946 0.309940 0.070000 0.400 Uiso 0.5 1 calc R U P A -1
H26C H 0.525231 0.374730 0.030258 0.400 Uiso 0.5 1 calc R U P A -1
N4 N 0.4163(16) 0.449(2) 0.110(3) 0.162(11) Uani 0.5 1 d D U P A -1
H4 H 0.460254 0.440057 0.109095 0.195 Uiso 0.5 1 calc R U P A -1
C37 C 0.3464(19) 0.2078(15) -0.183(2) 0.33(2) Uani 0.5 1 d D U P A -1
C25 C 0.446(2) 0.321(2) 0.080(2) 0.273(18) Uani 0.5 1 d D U P A -1
C28 C 0.381(3) 0.3615(16) 0.217(3) 0.229(16) Uani 0.5 1 d D U P A -1
H28A H 0.340292 0.335544 0.205836 0.274 Uiso 0.5 1 calc R U P A -1
H28B H 0.385980 0.365395 0.282446 0.274 Uiso 0.5 1 calc R U P A -1
F1 F 0.332(4) 0.255(2) -0.238(3) 0.35(2) Uani 0.5 1 d D U P A -1
F2 F 0.302(3) 0.170(3) -0.221(3) 0.35(2) Uani 0.5 1 d D U P A -1
O2 O 0.3229(19) 0.501(3) 0.077(4) 0.134(12) Uani 0.5 1 d D U P A -1
C27 C 0.444(2) 0.328(2) 0.181(2) 0.256(17) Uani 0.5 1 d D U P A -1
H27A H 0.485363 0.350877 0.200133 0.307 Uiso 0.5 1 calc R U P A -1
H27B H 0.446187 0.286049 0.207671 0.307 Uiso 0.5 1 calc R U P A -1
C29 C 0.369(3) 0.426(2) 0.178(3) 0.208(15) Uani 0.5 1 d D U P A -1
H29A H 0.322264 0.426723 0.153073 0.250 Uiso 0.5 1 calc R U P A -1
H29B H 0.369497 0.456284 0.227894 0.250 Uiso 0.5 1 calc R U P A -1
F3 F 0.398(3) 0.188(4) -0.233(3) 0.35(2) Uani 0.5 1 d D U 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 2.597(2) . ?
I1 Cu1 2.692(2) 5_677 ?
Cu1 Cu1 2.578(4) 5_677 ?
Cu1 N1 2.055(12) 6_666 ?
Cu1 N2 2.047(13) . ?
N1 C5 1.35(2) . ?
N1 C1 1.33(2) . ?
C13 C18 1.404(19) . ?
C13 C12 1.518(16) . ?
C13 C14 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.39(2) . ?
C9 C8 1.376(19) . ?
C9 C14 1.476(19) . ?
C9 C10 1.41(2) . ?
C12 C8 1.549(16) 2_565 ?
C12 C8 1.549(16) . ?
N2 C22 1.36(2) . ?
N2 C21 1.33(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(2) . ?
C11 H11 0.9500 . ?
C11 C6 1.39(2) . ?
C11 C10 1.40(2) . ?
C8 C7 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.42(2) . ?
C16 C15 1.40(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(2) . ?
C2 C1 1.39(2) . ?
C14 C15 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.38(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.39(2) . ?
C3 C6 1.47(2) . ?
C3 C4 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.41(2) . ?
C23 H23 0.9500 . ?
C23 C19 1.38(2) . ?
S1 C30 1.819(2) . ?
S1 O1 1.30(4) . ?
S1 N4 1.640(2) . ?
S1 O2 1.25(4) . ?
C17 C19 1.48(2) . ?
C19 C20 1.39(2) . ?
C4 H4A 0.9500 . ?
C20 H20 0.9500 . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C35 C30 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 C32 1.3900 . ?
C33 C36 1.34(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N3 H3 0.8800 . ?
N3 C41 1.3900 . ?
N3 C40 1.3900 . ?
C41 C24 1.3900 . ?
C41 C25 1.531(2) . ?
C24 H24 0.9500 . ?
C24 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 C37 1.530(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.530(2) . ?
N4 H4 0.8800 . ?
N4 C29 1.470(2) . ?
C37 F1 1.330(2) . ?
C37 F2 1.330(2) . ?
C37 F3 1.330(2) . ?
C25 C27 1.530(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.530(2) . ?
C28 C29 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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 Cu1 58.29(8) . 5_677 ?
I1 Cu1 I1 121.71(8) . 5_677 ?
Cu1 Cu1 I1 62.70(9) 5_677 . ?
Cu1 Cu1 I1 59.01(9) 5_677 5_677 ?
N1 Cu1 I1 111.5(4) 6_666 . ?
N1 Cu1 I1 103.9(4) 6_666 5_677 ?
N1 Cu1 Cu1 128.4(4) 6_666 5_677 ?
N2 Cu1 I1 104.5(4) . 5_677 ?
N2 Cu1 I1 109.0(4) . . ?
N2 Cu1 Cu1 126.1(4) . 5_677 ?
N2 Cu1 N1 104.8(5) . 6_666 ?
C5 N1 Cu1 122.1(11) . 6_556 ?
C1 N1 Cu1 119.9(10) . 6_556 ?
C1 N1 C5 117.8(13) . . ?
C18 C13 C12 127.2(12) . . ?
C14 C13 C18 121.1(13) . . ?
C14 C13 C12 111.8(11) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 C13 118.1(13) . . ?
C17 C18 H18 120.9 . . ?
C8 C9 C14 109.9(12) . . ?
C8 C9 C10 120.4(13) . . ?
C10 C9 C14 129.6(14) . . ?
C13 C12 C13 113.6(16) 2_565 . ?
C13 C12 C8 100.7(7) . . ?
C13 C12 C8 114.2(7) . 2_565 ?
C13 C12 C8 100.7(7) 2_565 2_565 ?
C13 C12 C8 114.2(7) 2_565 . ?
C8 C12 C8 114.1(15) 2_565 . ?
C22 N2 Cu1 123.4(11) . . ?
C21 N2 Cu1 120.1(11) . . ?
C21 N2 C22 116.6(14) . . ?
N2 C22 H22 119.0 . . ?
N2 C22 C23 122.1(15) . . ?
C23 C22 H22 119.0 . . ?
C6 C11 H11 119.1 . . ?
C6 C11 C10 121.9(13) . . ?
C10 C11 H11 119.1 . . ?
C9 C8 C12 110.1(10) . . ?
C7 C8 C9 122.6(12) . . ?
C7 C8 C12 127.1(12) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(14) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(15) . . ?
C13 C14 C9 107.4(12) . . ?
C15 C14 C13 121.0(13) . . ?
C15 C14 C9 131.6(13) . . ?
N1 C5 H5 119.4 . . ?
N1 C5 C4 121.3(16) . . ?
C4 C5 H5 119.4 . . ?
N2 C21 H21 117.9 . . ?
N2 C21 C20 124.3(15) . . ?
C20 C21 H21 117.9 . . ?
C2 C3 C6 121.8(14) . . ?
C4 C3 C2 115.9(14) . . ?
C4 C3 C6 122.3(14) . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 117.9(13) . . ?
C6 C7 H7 121.0 . . ?
C11 C6 C3 119.7(13) . . ?
C11 C6 C7 119.9(13) . . ?
C7 C6 C3 120.3(14) . . ?
C22 C23 H23 119.5 . . ?
C19 C23 C22 120.9(15) . . ?
C19 C23 H23 119.5 . . ?
O1 S1 C30 113(3) . . ?
O1 S1 N4 97(3) . . ?
N4 S1 C30 112(2) . . ?
O2 S1 C30 105(3) . . ?
O2 S1 O1 129(4) . . ?
O2 S1 N4 98(3) . . ?
C18 C17 C16 119.9(14) . . ?
C18 C17 C19 119.5(13) . . ?
C16 C17 C19 120.3(14) . . ?
C23 C19 C17 122.5(14) . . ?
C23 C19 C20 117.0(15) . . ?
C20 C19 C17 120.5(15) . . ?
C5 C4 C3 121.9(15) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C21 C20 C19 119.1(16) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N1 C1 C2 123.8(15) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C9 C10 H10 121.4 . . ?
C11 C10 C9 117.2(14) . . ?
C11 C10 H10 121.4 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(14) . . ?
C14 C15 H15 120.2 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C30 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 C32 120.0 . . ?
C36 C33 C34 127(3) . . ?
C36 C33 C32 113(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C35 C30 S1 118(2) . . ?
C31 C30 S1 122(2) . . ?
C31 C30 C35 120.0 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 N3 H3 120.0 . . ?
C41 N3 C40 120.0 . . ?
C40 N3 H3 120.0 . . ?
N3 C41 C25 119.5(11) . . ?
C24 C41 N3 120.0 . . ?
C24 C41 C25 120.5(11) . . ?
C41 C24 H24 120.0 . . ?
C41 C24 C38 120.0 . . ?
C38 C24 H24 120.0 . . ?
C24 C38 C37 119.8(8) . . ?
C39 C38 C24 120.0 . . ?
C39 C38 C37 120.2(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
N3 C40 H40 120.0 . . ?
C39 C40 N3 120.0 . . ?
C39 C40 H40 120.0 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
S1 N4 H4 124.0 . . ?
C29 N4 S1 112.0(13) . . ?
C29 N4 H4 124.0 . . ?
F1 C37 C38 122(2) . . ?
F2 C37 C38 123(2) . . ?
F2 C37 F1 93(3) . . ?
F2 C37 F3 94(3) . . ?
F3 C37 C38 123(2) . . ?
F3 C37 F1 93(3) . . ?
C26 C25 C41 117.5(14) . . ?
C26 C25 C27 117.1(14) . . ?
C27 C25 C41 115.3(13) . . ?
H28A C28 H28B 107.6 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C29 C28 C27 114.6(13) . . ?
C25 C27 C28 115.0(14) . . ?
C25 C27 H27A 108.5 . . ?
C25 C27 H27B 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N4 C29 C28 118.2(14) . . ?
N4 C29 H29A 107.8 . . ?
N4 C29 H29B 107.8 . . ?
C28 C29 H29A 107.8 . . ?
C28 C29 H29B 107.8 . . ?
H29A C29 H29B 107.1 . . ?

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 -173.2(12) 6_556 . . . ?
Cu1 N1 C1 C2 173.4(13) 6_556 . . . ?
Cu1 N2 C22 C23 -177.9(13) . . . . ?
Cu1 N2 C21 C20 177.6(13) . . . . ?
N1 C5 C4 C3 0(3) . . . . ?
C13 C18 C17 C16 3(2) . . . . ?
C13 C18 C17 C19 177.1(14) . . . . ?
C13 C12 C8 C9 -119.1(13) 2_565 . . . ?
C13 C12 C8 C9 3.1(14) . . . . ?
C13 C12 C8 C7 57.3(19) 2_565 . . . ?
C13 C12 C8 C7 179.5(13) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C18 C13 C12 C13 -60.8(12) . . . 2_565 ?
C18 C13 C12 C8 54.0(19) . . . 2_565 ?
C18 C13 C12 C8 176.7(13) . . . . ?
C18 C13 C14 C9 -178.3(12) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
C18 C17 C19 C23 146.4(16) . . . . ?
C18 C17 C19 C20 -32(2) . . . . ?
C9 C8 C7 C6 -2(2) . . . . ?
C9 C14 C15 C16 -179.9(15) . . . . ?
C12 C13 C18 C17 178.8(14) . . . . ?
C12 C13 C14 C9 0.8(16) . . . . ?
C12 C13 C14 C15 178.4(14) . . . . ?
C12 C8 C7 C6 -178.3(13) . . . . ?
N2 C22 C23 C19 0(3) . . . . ?
N2 C21 C20 C19 1(3) . . . . ?
C22 N2 C21 C20 -2(2) . . . . ?
C22 C23 C19 C17 179.8(15) . . . . ?
C22 C23 C19 C20 -1(2) . . . . ?
C8 C9 C14 C13 1.3(16) . . . . ?
C8 C9 C14 C15 -175.9(17) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C8 C12 C8 C9 125.9(12) 2_565 . . . ?
C8 C12 C8 C7 -57.8(12) 2_565 . . . ?
C8 C7 C6 C11 2(2) . . . . ?
C8 C7 C6 C3 178.2(13) . . . . ?
C16 C17 C19 C23 -39(2) . . . . ?
C16 C17 C19 C20 141.8(16) . . . . ?
C2 C3 C6 C11 141.2(16) . . . . ?
C2 C3 C6 C7 -35(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C14 C13 C18 C17 -2(2) . . . . ?
C14 C13 C12 C13 120.2(12) . . . 2_565 ?
C14 C13 C12 C8 -125.0(12) . . . 2_565 ?
C14 C13 C12 C8 -2.3(14) . . . . ?
C14 C9 C8 C12 -2.9(16) . . . . ?
C14 C9 C8 C7 -179.4(13) . . . . ?
C14 C9 C10 C11 -179.5(14) . . . . ?
C5 N1 C1 C2 -1(2) . . . . ?
C21 N2 C22 C23 2(2) . . . . ?
C3 C2 C1 N1 0(3) . . . . ?
C6 C11 C10 C9 1(2) . . . . ?
C6 C3 C4 C5 178.4(15) . . . . ?
C23 C19 C20 C21 1(2) . . . . ?
S1 N4 C29 C28 145(5) . . . . ?
C17 C16 C15 C14 -3(3) . . . . ?
C17 C19 C20 C21 180.0(15) . . . . ?
C4 C3 C6 C11 -39(2) . . . . ?
C4 C3 C6 C7 144.9(16) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
C1 C2 C3 C6 -178.4(15) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C10 C9 C8 C12 178.5(13) . . . . ?
C10 C9 C8 C7 2(2) . . . . ?
C10 C9 C14 C13 179.8(15) . . . . ?
C10 C9 C14 C15 3(3) . . . . ?
C10 C11 C6 C3 -177.6(14) . . . . ?
C10 C11 C6 C7 -2(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C19 -174.6(16) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C35 C34 C33 C36 171(2) . . . . ?
C34 C35 C30 S1 -175.1(16) . . . . ?
C34 C35 C30 C31 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 S1 174.8(17) . . . . ?
C32 C31 C30 C35 0.0 . . . . ?
C30 S1 N4 C29 -96(4) . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C36 C33 C32 C31 -172(2) . . . . ?
N3 C41 C24 C38 0.0 . . . . ?
N3 C41 C25 C26 144(4) . . . . ?
N3 C41 C25 C27 -1(2) . . . . ?
C41 N3 C40 C39 0.0 . . . . ?
C41 C24 C38 C39 0.0 . . . . ?
C41 C24 C38 C37 178(3) . . . . ?
C41 C25 C27 C28 -75(4) . . . . ?
C24 C41 C25 C26 -36(4) . . . . ?
C24 C41 C25 C27 179(3) . . . . ?
C24 C38 C39 C40 0.0 . . . . ?
C24 C38 C37 F1 -54(4) . . . . ?
C24 C38 C37 F2 -174(4) . . . . ?
C24 C38 C37 F3 65(4) . . . . ?
C38 C39 C40 N3 0.0 . . . . ?
C39 C38 C37 F1 123(4) . . . . ?
C39 C38 C37 F2 4(4) . . . . ?
C39 C38 C37 F3 -118(4) . . . . ?
C40 N3 C41 C24 0.0 . . . . ?
C40 N3 C41 C25 -179.7(8) . . . . ?
O1 S1 C30 C35 31(4) . . . . ?
O1 S1 C30 C31 -144(3) . . . . ?
O1 S1 N4 C29 146(5) . . . . ?
C26 C25 C27 C28 140(4) . . . . ?
N4 S1 C30 C35 -77(2) . . . . ?
N4 S1 C30 C31 108(2) . . . . ?
C37 C38 C39 C40 -178(3) . . . . ?
C25 C41 C24 C38 179.7(8) . . . . ?
O2 S1 C30 C35 177(3) . . . . ?
O2 S1 C30 C31 2(3) . . . . ?
O2 S1 N4 C29 14(5) . . . . ?
C27 C28 C29 N4 1(7) . . . . ?
C29 C28 C27 C25 -55(6) . . . . ?

_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 4.027
_oxdiff_exptl_absorpt_empirical_full_min 0.396
####################################################################### 
# 
# 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_ef-hyt-152-bthh-red
_database_code_depnum_ccdc_archive 'CCDC 2341938'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 Cu2 I2 N4, C21 H26 N2 O4 S'
_chemical_formula_sum            'C66 H53 Cu2 I2 N6 O4 S'
_chemical_formula_weight         1407.08
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.1353(3)
_cell_length_b                   19.9080(3)
_cell_length_c                   15.09944(20)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6353.23(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11245
_cell_measurement_temperature    99.95(18)
_cell_measurement_theta_max      73.8660
_cell_measurement_theta_min      3.0510
_shelx_estimated_absorpt_T_max   0.262
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    9.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25957
_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            ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.082
_diffrn_reflns_theta_min         3.049
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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    -33.00   0.00   0.50    0.65    --    0.00 -82.00 -60.00   66
  2  ω    -30.00  27.00   0.50    0.65    --    0.00 -82.00  30.00  114
  3  ω      3.00  31.00   0.50    0.65    --    0.00  38.00 150.00   56
  4  ω      5.00  30.00   0.50    0.65    --    0.00 -82.00 -30.00   50
  5  ω     19.00  45.00   0.50    2.00    --   95.80 -61.00 150.00   52
  6  ω     62.00 107.00   0.50    2.00    --   95.80 -61.00 150.00   90
  7  ω     55.00 118.00   0.50    2.00    --   95.80 -15.00-150.00  126
  8  ω      6.00  32.00   0.50    2.00    --   95.80 -15.00-150.00   52
  9  ω     12.00 102.00   0.50    2.00    --   95.80 -30.00-120.00  180
 10  ω     17.00 115.00   0.50    2.00    --   95.80 -82.00 150.00  196
;
_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      0.0583095000
_diffrn_orient_matrix_UB_12      0.0272507000
_diffrn_orient_matrix_UB_13      -0.0494281000
_diffrn_orient_matrix_UB_21      -0.0130320000
_diffrn_orient_matrix_UB_22      0.0705889000
_diffrn_orient_matrix_UB_23      0.0376518000
_diffrn_orient_matrix_UB_31      0.0417135000
_diffrn_orient_matrix_UB_32      -0.0160531000
_diffrn_orient_matrix_UB_33      0.0810199000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5410
_reflns_number_total             6288
_reflns_odcompleteness_completeness 99.63
_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.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     604
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.317
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+13.7215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C33 = C33-C34 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C25-C24 = C32-C33
 = C32-C31
 1.53 with sigma of 0.002
 O4-C43 = O4-C44
 1.4 with sigma of 0.002
 S1-N3
 1.6 with sigma of 0.002
 S1-O2 = S1-O1
 1.48 with sigma of 0.002
 C43-C44
 2.5 with sigma of 0.02
 N3-C31
 1.47 with sigma of 0.002
 S1-C31
 2.4 with sigma of 0.002
 N3-C32
 2.4 with sigma of 0.002
 C31-C33
 2.4 with sigma of 0.002
 O3-C43
 1.23 with sigma of 0.002
 O3-C40
 2.4 with sigma of 0.002
 C40-O4
 2.4 with sigma of 0.002
 C43-C41
 2.4 with sigma of 0.002
 C43-C39
 2.4 with sigma of 0.002
 C37-N5
 2.4 with sigma of 0.002
 C37-C39
 2.4 with sigma of 0.002
 C32-C34
 2.4 with sigma of 0.002
 C32-C37
 2.4 with sigma of 0.002
 C37-C35
 2.4 with sigma of 0.002
 C33-C36
 2.4 with sigma of 0.002
 C34-C37
 2.4 with sigma of 0.002
 N3-C34
 2.6 with sigma of 0.02
 O2-C35
 3.5 with sigma of 0.02
 C42-C26
 3 with sigma of 0.02
 O3-C39
 2.4 with sigma of 0.02
 O1-O2
 2.4 with sigma of 0.02
 O2-N3 \\sim O1-N3
 with sigma of 0.02
3. Restrained planarity
 C44, C43, O3, C40, C39, C37, O4, C41, N5, C42, C38
 with sigma of 0.1
 C37, C38, N5, C42, C41, C39, C40, C43, O4, O3, C44
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C26 \\sim S1 \\sim O2 \\sim O1 \\sim N3 \\sim C28 \\sim C31 \\sim C29 \\sim C27
\\sim C32 \\sim C30 \\sim C33 \\sim C25 \\sim C34 \\sim C37 \\sim C24 \\sim C35
\\sim C36 \\sim C38 \\sim N5 \\sim C39 \\sim C42 \\sim C40 \\sim C41 \\sim C43
\\sim O3 \\sim O4 \\sim C44: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(O4) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(N3) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(N5) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O3) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C40, S1, N3, O1, O2, C28, C31, C29, C27, C32, C30, C26, C33, C25, C34, C35,
 C37, C24, C36, C38, N5, C39, C42, C41, C43, O3, O4, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: S1(0.5) C29(0.5) H29(0.5) C28(0.5) C26(0.5) H26(0.5) C25(0.5)
 C27(0.5) H27(0.5) C30(0.5) H30(0.5) O1(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C43(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) N3(0.5) H3(0.5) C34(0.5) H34B(0.5) H34A(0.5) C33(0.5) H33(0.5)
 C36(0.5) H36A(0.5) H36B(0.5) C35(0.5) H35A(0.5) H35B(0.5) O3(0.5) O2(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C37(0.5) H37(0.5) O4(0.5) C38(0.5) N5(0.5)
 C42(0.5) H42(0.5) C41(0.5) H41(0.5) C40(0.5) C39(0.5) H39(0.5)
7.a Riding coordinates:
 C44(H44A,H44B,H44C)
7.b Ternary CH refined with riding coordinates:
 C33(H33), C37(H37)
7.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C34(H34B,H34A), C36(H36A,H36B), C35(H35A,H35B), C32(H32A,H32B)
7.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C8(H8), C20(H20), C4(H4), C1(H1), C21(H21), C23(H23),
 C22(H22), C16(H16), C2(H2), C15(H15), C5(H5), C7(H7), C29(H29), C26(H26),
 C27(H27), C30(H30), N3(H3), C42(H42), C41(H41), C39(H39)
7.e Fitted hexagon refined as free rotating group:
 C38(N5,C42,C41,C40,C39)
7.f Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.56904(2) -0.92106(2) -0.94179(2) 0.03594(15) Uani 1 1 d . . . . .
Cu1 Cu -0.51655(4) -0.97940(4) -1.07741(5) 0.0355(2) Uani 1 1 d . . . . .
N2 N -0.5856(2) -1.0218(2) -1.1546(3) 0.0345(9) Uani 1 1 d . . . . .
N1 N -0.9716(2) -1.4113(2) -1.8432(3) 0.0356(9) Uani 1 1 d . . . . .
C13 C -0.7534(2) -1.1863(2) -1.4409(3) 0.0230(8) Uani 1 1 d . . . . .
C12 C -0.750000 -1.250000 -1.4967(4) 0.0228(11) Uani 1 2 d S T P . .
C18 C -0.7105(2) -1.1632(2) -1.3790(3) 0.0265(9) Uani 1 1 d . . . . .
H18 H -0.673078 -1.187938 -1.366705 0.032 Uiso 1 1 calc R U . . .
C6 C -0.8914(2) -1.2740(2) -1.6548(3) 0.0279(9) Uani 1 1 d . . . . .
C14 C -0.8087(2) -1.1503(2) -1.4599(3) 0.0252(9) Uani 1 1 d . . . . .
C10 C -0.8110(2) -1.2446(2) -1.5505(3) 0.0231(8) Uani 1 1 d . . . . .
C11 C -0.8334(2) -1.2882(2) -1.6140(3) 0.0248(9) Uani 1 1 d . . . . .
H11 H -0.809930 -1.327140 -1.629812 0.030 Uiso 1 1 calc R U . . .
C9 C -0.8444(2) -1.1868(2) -1.5272(3) 0.0244(8) Uani 1 1 d . . . . .
C3 C -0.9181(2) -1.3208(2) -1.7209(3) 0.0309(10) Uani 1 1 d . . . . .
C8 C -0.9025(2) -1.1726(3) -1.5671(3) 0.0299(10) Uani 1 1 d . . . . .
H8 H -0.926008 -1.133804 -1.550888 0.036 Uiso 1 1 calc R U . . .
C20 C -0.6935(2) -1.0403(3) -1.1958(3) 0.0356(11) Uani 1 1 d . . . . .
H20 H -0.737020 -1.034297 -1.182121 0.043 Uiso 1 1 calc R U . . .
C4 C -0.9114(2) -1.3902(3) -1.7114(3) 0.0347(10) Uani 1 1 d . . . . .
H4 H -0.888720 -1.408094 -1.662513 0.042 Uiso 1 1 calc R U . . .
C1 C -0.9776(2) -1.3444(3) -1.8531(3) 0.0355(11) Uani 1 1 d . . . . .
H1 H -1.000467 -1.328072 -1.902816 0.043 Uiso 1 1 calc R U . . .
C17 C -0.7229(2) -1.1025(2) -1.3343(3) 0.0296(9) Uani 1 1 d . . . . .
C19 C -0.6761(2) -1.0753(2) -1.2717(3) 0.0325(10) Uani 1 1 d . . . . .
C21 C -0.6476(2) -1.0143(3) -1.1402(3) 0.0375(11) Uani 1 1 d . . . . .
H21 H -0.660809 -0.989980 -1.089394 0.045 Uiso 1 1 calc R U . . .
C23 C -0.6112(2) -1.0833(3) -1.2860(3) 0.0353(11) Uani 1 1 d . . . . .
H23 H -0.596490 -1.107165 -1.336421 0.042 Uiso 1 1 calc R U . . .
C22 C -0.5690(2) -1.0567(3) -1.2269(4) 0.0367(11) Uani 1 1 d . . . . .
H22 H -0.525181 -1.063242 -1.237865 0.044 Uiso 1 1 calc R U . . .
C16 C -0.7780(2) -1.0670(2) -1.3548(4) 0.0339(11) Uani 1 1 d . . . . .
H16 H -0.786274 -1.026004 -1.324826 0.041 Uiso 1 1 calc R U . . .
C2 C -0.9522(3) -1.2984(3) -1.7947(3) 0.0370(11) Uani 1 1 d . . . . .
H2 H -0.957869 -1.251660 -1.804523 0.044 Uiso 1 1 calc R U . . .
C15 C -0.8207(2) -1.0892(3) -1.4167(3) 0.0333(10) Uani 1 1 d . . . . .
H15 H -0.857494 -1.063741 -1.429994 0.040 Uiso 1 1 calc R U . . .
C5 C -0.9380(2) -1.4330(3) -1.7735(4) 0.0361(11) Uani 1 1 d . . . . .
H5 H -0.932220 -1.479998 -1.766275 0.043 Uiso 1 1 calc R U . . .
C7 C -0.9251(2) -1.2164(3) -1.6309(3) 0.0326(10) Uani 1 1 d . . . . .
H7 H -0.964327 -1.207170 -1.658957 0.039 Uiso 1 1 calc R U . . .
S1 S -0.5155(5) -0.8777(5) -0.5387(6) 0.166(3) Uani 0.5 1 d D U P A -1
C29 C -0.5688(11) -0.7988(16) -0.4462(17) 0.113(6) Uani 0.5 1 d . U P A -1
H29 H -0.561834 -0.769639 -0.495067 0.136 Uiso 0.5 1 calc R U P A -1
C28 C -0.5533(14) -0.8556(16) -0.4479(17) 0.118(5) Uani 0.5 1 d . U P A -1
C26 C -0.5995(10) -0.8813(12) -0.3040(15) 0.100(5) Uani 0.5 1 d D U P A -1
H26 H -0.609036 -0.913990 -0.260187 0.120 Uiso 0.5 1 calc R U P A -1
C25 C -0.6143(11) -0.8177(12) -0.2875(14) 0.107(5) Uani 0.5 1 d D U P A -1
C27 C -0.5691(11) -0.9037(14) -0.3865(18) 0.111(6) Uani 0.5 1 d . U P A -1
H27 H -0.560632 -0.949892 -0.396974 0.134 Uiso 0.5 1 calc R U P A -1
C30 C -0.6045(12) -0.7716(14) -0.3513(18) 0.117(6) Uani 0.5 1 d . U P A -1
H30 H -0.616846 -0.726060 -0.343840 0.141 Uiso 0.5 1 calc R U P A -1
O1 O -0.4580(8) -0.9164(12) -0.5157(17) 0.216(9) Uani 0.5 1 d D U P A -1
C24 C -0.6450(15) -0.7990(16) -0.1992(15) 0.151(9) Uani 0.5 1 d D U P A -1
H24A H -0.638938 -0.835652 -0.156745 0.227 Uiso 0.5 1 calc R U P A -1
H24B H -0.690310 -0.791236 -0.208059 0.227 Uiso 0.5 1 calc R U P A -1
H24C H -0.625274 -0.757960 -0.176101 0.227 Uiso 0.5 1 calc R U P A -1
C44 C -0.8270(19) -0.6613(17) -0.249(3) 0.50(3) Uani 0.5 1 d D U P A -1
H44A H -0.835374 -0.670933 -0.187524 0.752 Uiso 0.5 1 d R U P A -1
H44B H -0.797664 -0.624583 -0.252794 0.752 Uiso 0.5 1 d R U P A -1
H44C H -0.865764 -0.649393 -0.277874 0.752 Uiso 0.5 1 d R U P A -1
C43 C -0.7944(12) -0.7290(11) -0.3793(15) 0.520(19) Uani 0.5 1 d D U P A -1
C31 C -0.6164(6) -0.9326(11) -0.5476(12) 0.324(13) Uani 0.5 1 d D U P A -1
H31A H -0.627606 -0.884377 -0.544282 0.388 Uiso 0.5 1 calc R U P A -1
H31B H -0.620673 -0.952494 -0.487814 0.388 Uiso 0.5 1 calc R U P A -1
N3 N -0.5514(7) -0.9409(7) -0.5806(14) 0.252(10) Uani 0.5 1 d D U P A -1
H3 H -0.536129 -0.972705 -0.614929 0.303 Uiso 0.5 1 calc R U P A -1
C34 C -0.6229(8) -0.8667(13) -0.680(2) 0.418(16) Uani 0.5 1 d D U P A -1
H34B H -0.590985 -0.881779 -0.724100 0.501 Uiso 0.5 1 calc R U P A -1
H34A H -0.602835 -0.859724 -0.621860 0.501 Uiso 0.5 1 calc R U P A -1
C33 C -0.6806(8) -0.9129(10) -0.6762(12) 0.409(14) Uani 0.5 1 d D U P A -1
H33 H -0.696876 -0.928461 -0.734866 0.491 Uiso 0.5 1 calc R U P A -1
C36 C -0.708(2) -0.8000(10) -0.636(3) 0.445(17) Uani 0.5 1 d D U P A -1
H36A H -0.687827 -0.780819 -0.582180 0.534 Uiso 0.5 1 calc R U P A -1
H36B H -0.744529 -0.771857 -0.652659 0.534 Uiso 0.5 1 calc R U P A -1
C35 C -0.6603(10) -0.8054(13) -0.712(2) 0.434(17) Uani 0.5 1 d D U P A -1
H35A H -0.681474 -0.813642 -0.769362 0.521 Uiso 0.5 1 calc R U P A -1
H35B H -0.633330 -0.764855 -0.716408 0.521 Uiso 0.5 1 calc R U P A -1
O3 O -0.8095(17) -0.6783(11) -0.4214(18) 0.58(2) Uani 0.5 1 d D U P A -1
O2 O -0.5124(9) -0.8375(10) -0.6208(10) 0.188(8) Uani 0.5 1 d D U P A -1
C32 C -0.6593(8) -0.9690(8) -0.614(2) 0.360(14) Uani 0.5 1 d D U P A -1
H32A H -0.695993 -0.989641 -0.583172 0.432 Uiso 0.5 1 calc R U P A -1
H32B H -0.635819 -1.004274 -0.645923 0.432 Uiso 0.5 1 calc R U P A -1
C37 C -0.7279(10) -0.8730(11) -0.6204(15) 0.435(15) Uani 0.5 1 d D U P A -1
H37 H -0.770876 -0.879273 -0.646654 0.522 Uiso 0.5 1 calc R U P A -1
O4 O -0.8035(17) -0.7198(14) -0.2882(15) 0.53(2) Uani 0.5 1 d D U P A -1
C38 C -0.7354(7) -0.8603(9) -0.5269(14) 0.457(16) Uani 0.5 1 d DG U P A -1
N5 N -0.7174(11) -0.9089(10) -0.4658(16) 0.463(18) Uani 0.5 1 d DG U P A -1
C42 C -0.7309(13) -0.9000(11) -0.3765(15) 0.474(18) Uani 0.5 1 d DG U P A -1
H42 H -0.718626 -0.933269 -0.334736 0.569 Uiso 0.5 1 calc R U P A -1
C41 C -0.7623(12) -0.8426(11) -0.3482(13) 0.485(18) Uani 0.5 1 d DG U P A -1
H41 H -0.771550 -0.836531 -0.287186 0.582 Uiso 0.5 1 calc R U P A -1
C40 C -0.7803(11) -0.7940(10) -0.4093(13) 0.500(18) Uani 0.5 1 d DG U P A -1
C39 C -0.7668(9) -0.8028(9) -0.4987(13) 0.480(17) Uani 0.5 1 d DG U P A -1
H39 H -0.779088 -0.769565 -0.540450 0.576 Uiso 0.5 1 calc R U 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 2.6025(8) . ?
I1 Cu1 2.6987(9) 5_433 ?
Cu1 Cu1 2.5742(14) 5_433 ?
Cu1 N2 2.050(4) . ?
Cu1 N1 2.044(4) 6_662 ?
N2 C21 1.336(7) . ?
N2 C22 1.341(7) . ?
N1 C1 1.345(7) . ?
N1 C5 1.342(7) . ?
C13 C12 1.524(5) . ?
C13 C18 1.381(6) . ?
C13 C14 1.401(6) . ?
C12 C10 1.528(5) 2_325 ?
C12 C10 1.528(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.409(6) . ?
C6 C11 1.401(6) . ?
C6 C3 1.478(6) . ?
C6 C7 1.397(7) . ?
C14 C9 1.459(6) . ?
C14 C15 1.405(6) . ?
C10 C11 1.378(6) . ?
C10 C9 1.394(6) . ?
C11 H11 0.9500 . ?
C9 C8 1.398(6) . ?
C3 C4 1.396(7) . ?
C3 C2 1.401(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(7) . ?
C20 C21 1.383(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(7) . ?
C17 C19 1.470(7) . ?
C17 C16 1.398(7) . ?
C19 C23 1.396(7) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.369(7) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.371(7) . ?
C2 H2 0.9500 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
S1 C28 1.65(3) . ?
S1 O1 1.479(2) . ?
S1 N3 1.599(2) . ?
S1 O2 1.477(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.18(4) . ?
C29 C30 1.71(4) . ?
C28 C27 1.37(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.33(3) . ?
C26 C27 1.47(3) . ?
C25 C30 1.35(3) . ?
C25 C24 1.530(2) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9602 . ?
C44 O4 1.400(2) . ?
C43 O3 1.235(2) . ?
C43 O4 1.400(2) . ?
C43 C40 1.402(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N3 1.470(2) . ?
C31 C32 1.530(2) . ?
N3 H3 0.8800 . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 C33 1.530(2) . ?
C34 C35 1.530(2) . ?
C33 H33 1.0000 . ?
C33 C32 1.530(2) . ?
C33 C37 1.530(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.530(2) . ?
C36 C37 1.530(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.4421(13) . ?
C38 N5 1.3900 . ?
C38 C39 1.3900 . ?
N5 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 H39 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 Cu1 58.07(3) . 5_433 ?
I1 Cu1 I1 121.93(3) . 5_433 ?
Cu1 Cu1 I1 59.09(3) 5_433 5_433 ?
Cu1 Cu1 I1 62.84(3) 5_433 . ?
N2 Cu1 I1 103.65(13) . 5_433 ?
N2 Cu1 I1 109.12(13) . . ?
N2 Cu1 Cu1 125.35(13) . 5_433 ?
N1 Cu1 I1 111.31(13) 6_662 . ?
N1 Cu1 I1 103.83(13) 6_662 5_433 ?
N1 Cu1 Cu1 128.16(13) 6_662 5_433 ?
N1 Cu1 N2 105.69(18) 6_662 . ?
C21 N2 Cu1 124.1(3) . . ?
C21 N2 C22 116.5(4) . . ?
C22 N2 Cu1 119.3(3) . . ?
C1 N1 Cu1 123.2(3) . 6_552 ?
C5 N1 Cu1 119.5(4) . 6_552 ?
C5 N1 C1 117.1(4) . . ?
C18 C13 C12 128.4(4) . . ?
C18 C13 C14 121.1(4) . . ?
C14 C13 C12 110.5(3) . . ?
C13 C12 C13 112.9(5) . 2_325 ?
C13 C12 C10 101.3(2) 2_325 2_325 ?
C13 C12 C10 113.1(2) 2_325 . ?
C13 C12 C10 101.3(2) . . ?
C13 C12 C10 113.1(2) . 2_325 ?
C10 C12 C10 115.8(5) 2_325 . ?
C13 C18 H18 120.4 . . ?
C13 C18 C17 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C11 C6 C3 120.2(4) . . ?
C7 C6 C11 119.9(4) . . ?
C7 C6 C3 119.8(4) . . ?
C13 C14 C9 108.7(4) . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 C9 131.4(4) . . ?
C11 C10 C12 127.9(4) . . ?
C11 C10 C9 121.5(4) . . ?
C9 C10 C12 110.6(3) . . ?
C6 C11 H11 120.7 . . ?
C10 C11 C6 118.6(4) . . ?
C10 C11 H11 120.7 . . ?
C10 C9 C14 109.0(4) . . ?
C10 C9 C8 120.2(4) . . ?
C8 C9 C14 130.9(4) . . ?
C4 C3 C6 121.1(4) . . ?
C4 C3 C2 116.7(4) . . ?
C2 C3 C6 122.2(5) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 C9 118.4(4) . . ?
C7 C8 H8 120.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(5) . . ?
C2 C1 H1 118.4 . . ?
C18 C17 C19 119.9(4) . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 C19 121.2(4) . . ?
C20 C19 C17 122.3(5) . . ?
C20 C19 C23 116.4(5) . . ?
C23 C19 C17 121.3(5) . . ?
N2 C21 C20 123.2(5) . . ?
N2 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C19 C23 H23 120.2 . . ?
C22 C23 C19 119.7(5) . . ?
C22 C23 H23 120.2 . . ?
N2 C22 C23 124.1(5) . . ?
N2 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
C17 C16 H16 118.7 . . ?
C15 C16 C17 122.5(4) . . ?
C15 C16 H16 118.7 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2 120.1 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.8 . . ?
N1 C5 C4 123.2(5) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.3 . . ?
O1 S1 C28 110.1(16) . . ?
O1 S1 N3 94.3(11) . . ?
N3 S1 C28 108.0(13) . . ?
O2 S1 C28 125.0(14) . . ?
O2 S1 O1 116.3(11) . . ?
O2 S1 N3 96.6(12) . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116(3) . . ?
C30 C29 H29 121.8 . . ?
C29 C28 S1 114(2) . . ?
C29 C28 C27 126(3) . . ?
C27 C28 S1 119(2) . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123(2) . . ?
C27 C26 H26 118.3 . . ?
C26 C25 C30 119(2) . . ?
C26 C25 C24 120(2) . . ?
C30 C25 C24 122(2) . . ?
C28 C27 C26 118(3) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C29 C30 H30 121.6 . . ?
C25 C30 C29 117(2) . . ?
C25 C30 H30 121.6 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C44 H44A 108.0 . . ?
O4 C44 H44B 112.2 . . ?
O4 C44 H44C 108.2 . . ?
O3 C43 O4 111.3(6) . . ?
O3 C43 C40 130.0(4) . . ?
O4 C43 C40 117.9(3) . . ?
H31A C31 H31B 108.7 . . ?
N3 C31 H31A 110.5 . . ?
N3 C31 H31B 110.5 . . ?
N3 C31 C32 106.3(2) . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
S1 N3 H3 128.6 . . ?
C31 N3 S1 102.80(19) . . ?
C31 N3 H3 128.6 . . ?
H34B C34 H34A 110.3 . . ?
C33 C34 H34B 112.8 . . ?
C33 C34 H34A 112.8 . . ?
C33 C34 C35 94.7(7) . . ?
C35 C34 H34B 112.8 . . ?
C35 C34 H34A 112.8 . . ?
C34 C33 H33 115.1 . . ?
C34 C33 C37 103.33(19) . . ?
C32 C33 C34 103.37(19) . . ?
C32 C33 H33 115.1 . . ?
C32 C33 C37 103.33(19) . . ?
C37 C33 H33 115.1 . . ?
H36A C36 H36B 109.1 . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C37 C36 C35 103.27(19) . . ?
C34 C35 C36 99.3(13) . . ?
C34 C35 H35A 111.9 . . ?
C34 C35 H35B 111.9 . . ?
C36 C35 H35A 111.9 . . ?
C36 C35 H35B 111.9 . . ?
H35A C35 H35B 109.6 . . ?
C31 C32 C33 103.37(19) . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C33 C37 C36 103.26(19) . . ?
C33 C37 H37 108.1 . . ?
C36 C37 H37 108.1 . . ?
C38 C37 C33 134.6(12) . . ?
C38 C37 C36 90.7(19) . . ?
C38 C37 H37 108.1 . . ?
C43 O4 C44 125.2(17) . . ?
N5 C38 C37 119.81(12) . . ?
N5 C38 C39 120.0 . . ?
C39 C38 C37 119.82(12) . . ?
C38 N5 C42 120.0 . . ?
N5 C42 H42 120.0 . . ?
C41 C42 N5 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 C43 119.0(2) . . ?
C39 C40 C43 118.3(2) . . ?
C39 C40 C41 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 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 N2 C21 C20 176.4(4) . . . . ?
Cu1 N2 C22 C23 -175.7(4) . . . . ?
Cu1 N1 C1 C2 173.7(4) 6_552 . . . ?
Cu1 N1 C5 C4 -173.4(4) 6_552 . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C13 C12 C10 C11 -59.8(6) 2_325 . . . ?
C13 C12 C10 C11 179.1(4) . . . . ?
C13 C12 C10 C9 120.2(4) 2_325 . . . ?
C13 C12 C10 C9 -0.9(4) . . . . ?
C13 C18 C17 C19 -176.7(4) . . . . ?
C13 C18 C17 C16 -0.8(7) . . . . ?
C13 C14 C9 C10 -0.7(5) . . . . ?
C13 C14 C9 C8 178.9(5) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C12 C13 C18 C17 -179.9(4) . . . . ?
C12 C13 C14 C9 0.1(5) . . . . ?
C12 C13 C14 C15 -179.0(4) . . . . ?
C12 C10 C11 C6 179.2(4) . . . . ?
C12 C10 C9 C14 1.0(5) . . . . ?
C12 C10 C9 C8 -178.6(4) . . . . ?
C18 C13 C12 C13 59.3(4) . . . 2_325 ?
C18 C13 C12 C10 -55.0(6) . . . 2_325 ?
C18 C13 C12 C10 -179.5(4) . . . . ?
C18 C13 C14 C9 -179.9(4) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
C18 C17 C19 C20 -146.0(5) . . . . ?
C18 C17 C19 C23 34.3(7) . . . . ?
C18 C17 C16 C15 0.2(8) . . . . ?
C6 C3 C4 C5 178.7(5) . . . . ?
C6 C3 C2 C1 -178.2(5) . . . . ?
C14 C13 C12 C13 -120.8(4) . . . 2_325 ?
C14 C13 C12 C10 125.0(4) . . . 2_325 ?
C14 C13 C12 C10 0.4(4) . . . . ?
C14 C13 C18 C17 0.1(7) . . . . ?
C14 C9 C8 C7 179.2(5) . . . . ?
C10 C12 C10 C11 56.4(4) 2_325 . . . ?
C10 C12 C10 C9 -123.6(4) 2_325 . . . ?
C10 C9 C8 C7 -1.2(7) . . . . ?
C11 C6 C3 C4 36.6(7) . . . . ?
C11 C6 C3 C2 -144.7(5) . . . . ?
C11 C6 C7 C8 -0.1(8) . . . . ?
C11 C10 C9 C14 -179.0(4) . . . . ?
C11 C10 C9 C8 1.4(7) . . . . ?
C9 C14 C15 C16 179.7(5) . . . . ?
C9 C10 C11 C6 -0.8(7) . . . . ?
C9 C8 C7 C6 0.6(8) . . . . ?
C3 C6 C11 C10 -177.8(4) . . . . ?
C3 C6 C7 C8 177.9(5) . . . . ?
C3 C4 C5 N1 -1.2(8) . . . . ?
C20 C19 C23 C22 -0.6(8) . . . . ?
C4 C3 C2 C1 0.5(8) . . . . ?
C1 N1 C5 C4 1.8(8) . . . . ?
C17 C19 C23 C22 179.2(5) . . . . ?
C17 C16 C15 C14 0.9(8) . . . . ?
C19 C20 C21 N2 -1.1(9) . . . . ?
C19 C17 C16 C15 176.1(5) . . . . ?
C19 C23 C22 N2 -0.7(9) . . . . ?
C21 N2 C22 C23 1.1(8) . . . . ?
C21 C20 C19 C17 -178.3(5) . . . . ?
C21 C20 C19 C23 1.4(8) . . . . ?
C22 N2 C21 C20 -0.2(8) . . . . ?
C16 C17 C19 C20 38.2(8) . . . . ?
C16 C17 C19 C23 -141.6(5) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C15 C14 C9 C10 178.2(5) . . . . ?
C15 C14 C9 C8 -2.2(9) . . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
C7 C6 C11 C10 0.2(7) . . . . ?
C7 C6 C3 C4 -141.3(5) . . . . ?
C7 C6 C3 C2 37.4(7) . . . . ?
S1 C28 C27 C26 176.5(18) . . . . ?
C29 C28 C27 C26 -10(5) . . . . ?
C28 S1 N3 C31 25.9(16) . . . . ?
C28 C29 C30 C25 -3(4) . . . . ?
C26 C25 C30 C29 -4(3) . . . . ?
C25 C26 C27 C28 2(4) . . . . ?
C27 C26 C25 C30 4(4) . . . . ?
C27 C26 C25 C24 -179(2) . . . . ?
C30 C29 C28 S1 -176.6(17) . . . . ?
C30 C29 C28 C27 10(4) . . . . ?
O1 S1 C28 C29 133(3) . . . . ?
O1 S1 C28 C27 -53(3) . . . . ?
O1 S1 N3 C31 138.6(14) . . . . ?
C24 C25 C30 C29 179(2) . . . . ?
C43 C40 C39 C38 161.4(15) . . . . ?
N3 S1 C28 C29 -126(2) . . . . ?
N3 S1 C28 C27 49(3) . . . . ?
N3 C31 C32 C33 -95.0(10) . . . . ?
C34 C33 C32 C31 34.0(13) . . . . ?
C34 C33 C37 C36 26(3) . . . . ?
C34 C33 C37 C38 -78.5(19) . . . . ?
C33 C34 C35 C36 57.7(11) . . . . ?
C33 C37 C38 N5 -32.1(16) . . . . ?
C33 C37 C38 C39 155.0(16) . . . . ?
C36 C37 C38 N5 -142(2) . . . . ?
C36 C37 C38 C39 45(2) . . . . ?
C35 C34 C33 C32 -159.2(11) . . . . ?
C35 C34 C33 C37 -51.8(11) . . . . ?
C35 C36 C37 C33 11(4) . . . . ?
C35 C36 C37 C38 147(3) . . . . ?
O3 C43 O4 C44 0(3) . . . . ?
O3 C43 C40 C41 177.8(7) . . . . ?
O3 C43 C40 C39 16.2(14) . . . . ?
O2 S1 C28 C29 -13(3) . . . . ?
O2 S1 C28 C27 161(2) . . . . ?
O2 S1 N3 C31 -104.3(12) . . . . ?
C32 C31 N3 S1 155.2(11) . . . . ?
C32 C33 C37 C36 134(3) . . . . ?
C32 C33 C37 C38 29.0(18) . . . . ?
C37 C33 C32 C31 -73.4(12) . . . . ?
C37 C36 C35 C34 -43(3) . . . . ?
C37 C38 N5 C42 -172.9(6) . . . . ?
C37 C38 C39 C40 172.9(6) . . . . ?
O4 C43 C40 C41 -13.9(18) . . . . ?
O4 C43 C40 C39 -175.5(15) . . . . ?
C38 N5 C42 C41 0.0 . . . . ?
N5 C38 C39 C40 0.0 . . . . ?
N5 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C43 -161.3(15) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C43 O4 C44 -169.9(18) . . . . ?
C39 C38 N5 C42 0.0 . . . . ?

_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 3.334
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_ef-hyt-305-bthh
_database_code_depnum_ccdc_archive 'CCDC 2341942'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_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         'C45 H28 Cu2 I2 N4, C22 H26 N2 O2 S'
_chemical_formula_sum            'C67 H54 Cu2 I2 N6 O2 S'
_chemical_formula_weight         1388.10
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.6760(4)
_cell_length_b                   19.3535(4)
_cell_length_c                   15.1099(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6338.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11132
_cell_measurement_temperature    99.98(14)
_cell_measurement_theta_max      71.7380
_cell_measurement_theta_min      3.0380
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.341
_exptl_absorpt_coefficient_mu    9.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13005
_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 light yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_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  0.0829
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26761
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 132.00   0.50    2.00    --   42.30  77.00 -30.00  104
  2  ω     93.00 132.00   0.50    2.00    --   42.30  57.00 -90.00   78
  3  ω     82.00 118.00   0.50    2.00    --   42.30  77.00  90.00   72
  4  ω     80.00 105.00   0.50    2.00    --   42.30  77.00 150.00   50
  5  ω     40.00  70.00   0.50    2.00    --   42.30  57.00 -90.00   60
  6  ω     16.00 130.00   0.50    2.00    --   42.30  57.00 -60.00  228
  7  ω     57.00  83.00   0.50    4.50    --  102.30 -64.00-150.00   52
  8  ω     15.00  41.00   0.50    4.50    --  102.30 -50.00-180.00   52
  9  ω     13.00  48.00   0.50    4.50    --  102.30 -64.00-150.00   70
 10  ω     17.00 123.00   0.50    4.50    --  102.30 -50.00-150.00  212
 11  ω     13.00 144.00   0.50    4.50    --  102.30 -82.00  90.00  262
 12  ω     89.00 123.00   0.50    4.50    --  102.30  82.00-120.00   68
 13  ω     88.00 153.00   0.50    4.50    --  102.30  82.00 -90.00  130
 14  ω     14.00 122.00   0.50    4.50    --  102.30 -64.00  90.00  216
 15  ω     57.00 123.00   0.50    4.50    --  102.30 -64.00-120.00  132
 16  ω     15.00  71.00   0.50    4.50    --  102.30 -50.00 -60.00  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      -0.0645207000
_diffrn_orient_matrix_UB_12      0.0090640000
_diffrn_orient_matrix_UB_13      -0.0412513000
_diffrn_orient_matrix_UB_21      -0.0027150000
_diffrn_orient_matrix_UB_22      0.0745883000
_diffrn_orient_matrix_UB_23      0.0354740000
_diffrn_orient_matrix_UB_31      0.0297256000
_diffrn_orient_matrix_UB_32      0.0263439000
_diffrn_orient_matrix_UB_33      -0.0861952000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4775
_reflns_number_total             5596
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5596
_refine_ls_number_restraints     602
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.025
_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)+(0.1655P)²+15.3973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32 = C33-C32 = C33-C34 = C39-C34 = C35-C34 = C37-C38
 1.53 with sigma of 0.002
 C1-C26
 1.4 with sigma of 0.02
 C33-C35
 2.5 with sigma of 0.02
 S1-C29
 1.6 with sigma of 0.002
 C38-N4
 2.53 with sigma of 0.02
 C36-C38
 2.53 with sigma of 0.02
 N3-C31
 1.47 with sigma of 0.002
 C32-C34
 2.5 with sigma of 0.02
 N3-C34
 3.2 with sigma of 0.02
 S1-O2 = S1-O3
 1.42 with sigma of 0.02
 S1-C31
 2.6 with sigma of 0.02
 C33-C31
 2.5 with sigma of 0.02
 O3-C30 = O2-C28
 2.8 with sigma of 0.02
 N3-C33
 2.5 with sigma of 0.02
 C39-C33 \\sim C35-C33 \\sim C39-C35
 with sigma of 0.02
 C27-C28 \\sim C29-C28 \\sim C30-C29 \\sim C30-C25 \\sim C26-C25 \\sim C27-C26
 with sigma of 0.02
 C1-C25 \\sim C1-C27
 with sigma of 0.002
 C40-C34 \\sim C34-C36
 with sigma of 0.02
 O3-N3 \\sim O2-N3
 with sigma of 0.02
 O2-C28 \\sim O3-C30
 with sigma of 0.02
 S1-C28 \\sim S1-C30
 with sigma of 0.02
3. Restrained planarity
 N4, C43, C42, C37, C36, C39, C38, C34, C40, C44, C41, C45
 with sigma of 0.1
 S1, C1, C29, C30, C28, C25, C26, C27
 with sigma of 0.1
 C1, C26, C25, C30, C29, C28, C27, S1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S1 \\sim C1 \\sim O2 \\sim O3 \\sim N3 \\sim N4 \\sim C43 \\sim C33 \\sim C42
\\sim C29 \\sim C30 \\sim C37 \\sim C35 \\sim C36 \\sim C28 \\sim C39 \\sim C38
\\sim C25 \\sim C26 \\sim C34 \\sim C27 \\sim C32 \\sim C40 \\sim C44 \\sim C31
\\sim C41 \\sim C45: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S1, C1, O2, O3, N3, N4, C43, C33, C42, C29, C30, C37, C35, C36, C28, C39, C38,
  C25, C26, C34, C27, C32, C40, C44, C31, C41, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: S1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) O2(0.5) O3(0.5) N3(0.5)
 H3(0.5) C33(0.5) H33A(0.5) H33B(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
 C39(0.5) C36(0.5) H36(0.5) C37(0.5) N4(0.5) C41(0.5) C40(0.5) C45(0.5)
 H45(0.5) C44(0.5) H44(0.5) C43(0.5) H43(0.5) C42(0.5) H42(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) H38C(0.5) C34(0.5) H34(0.5) C27(0.5) H27(0.5) C28(0.5)
 H28(0.5) C29(0.5) C30(0.5) H30(0.5) C25(0.5) H25(0.5) C26(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) C31(0.5) H31A(0.5) H31B(0.5)
7.a Ternary CH refined with riding coordinates:
 C34(H34)
7.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B)
7.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C38(H38A,H38B,H38C)
7.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C23(H23), C15(H15), C10(H10), C2(H2), C20(H20), C16(H16),
 C22(H22), C21(H21), C4(H4), C5(H5), C11(H11), C24(H24), N3(H3), C36(H36),
 C45(H45), C44(H44), C43(H43), C42(H42), C27(H27), C28(H28), C30(H30), C25(H25)
7.e Fitted hexagon refined as free rotating group:
 C27(C28,C29,C30,C25,C26)
7.f Naphthalene refined as free rotating group:
 C39(C36,C37,N4,C41,C40,C45,C44,C43,C42)
7.g Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 -0.06484(2) 0.08292(2) 1.05780(3) 0.0388(2) Uani 1 1 d . . . . .
Cu1 Cu -0.01450(4) 0.02244(5) 0.92204(7) 0.0386(3) Uani 1 1 d . . . . .
N1 N 0.4175(3) 0.4828(3) 0.1573(4) 0.0386(12) Uani 1 1 d . . . . .
N2 N 0.0317(3) 0.0910(3) 0.8432(4) 0.0387(12) Uani 1 1 d . . . . .
C7 C 0.2908(3) 0.3389(3) 0.3776(4) 0.0324(12) Uani 1 1 d . . . . .
H7 H 0.326561 0.313707 0.366959 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1682(3) 0.2134(3) 0.6115(4) 0.0313(12) Uani 1 1 d . . . . .
H18 H 0.190093 0.174063 0.627584 0.038 Uiso 1 1 calc R U . . .
C19 C 0.0856(3) 0.1819(3) 0.7196(4) 0.0366(14) Uani 1 1 d . . . . .
C6 C 0.2798(3) 0.4009(3) 0.3327(4) 0.0366(13) Uani 1 1 d . . . . .
C17 C 0.1111(3) 0.2283(3) 0.6529(4) 0.0339(13) Uani 1 1 d . . . . .
C23 C 0.0513(3) 0.2061(4) 0.7920(5) 0.0412(15) Uani 1 1 d . . . . .
H23 H 0.045789 0.253338 0.800181 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1020(3) 0.3317(4) 0.5624(4) 0.0363(14) Uani 1 1 d . . . . .
H15 H 0.079779 0.370495 0.545078 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1829(3) 0.4149(3) 0.4122(5) 0.0351(14) Uani 1 1 d . . . . .
H10 H 0.147015 0.439879 0.423354 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3113(3) 0.4643(4) 0.1939(5) 0.0441(16) Uani 1 1 d . . . . .
H2 H 0.270070 0.469807 0.178540 0.053 Uiso 1 1 calc R U . . .
C20 C 0.0917(3) 0.1108(3) 0.7127(5) 0.0403(15) Uani 1 1 d . . . . .
H20 H 0.114302 0.091883 0.666347 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3262(3) 0.4294(3) 0.2712(5) 0.0373(14) Uani 1 1 d . . . . .
C16 C 0.0793(3) 0.2886(4) 0.6267(5) 0.0402(15) Uani 1 1 d . . . . .
H16 H 0.041987 0.299442 0.653765 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0258(3) 0.1600(4) 0.8508(5) 0.0428(15) Uani 1 1 d . . . . .
H22 H 0.003358 0.177424 0.898239 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0644(3) 0.0681(4) 0.7742(5) 0.0415(16) Uani 1 1 d . . . . .
H21 H 0.069021 0.020669 0.767323 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3894(3) 0.4211(3) 0.2880(5) 0.0380(14) Uani 1 1 d . . . . .
H4 H 0.402565 0.397585 0.338294 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4317(3) 0.4478(4) 0.2298(5) 0.0414(16) Uani 1 1 d . . . . .
H5 H 0.473295 0.440752 0.242041 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2260(3) 0.4388(3) 0.3512(5) 0.0393(14) Uani 1 1 d . . . . .
H11 H 0.219112 0.480516 0.322259 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3554(3) 0.4905(4) 0.1406(5) 0.0439(16) Uani 1 1 d . . . . .
H24 H 0.343381 0.514777 0.090363 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2476(3) 0.3156(3) 0.4380(4) 0.0292(12) Uani 1 1 d . . . . .
C14 C 0.1587(3) 0.3168(3) 0.5233(4) 0.0319(12) Uani 1 1 d . . . . .
C13 C 0.1913(3) 0.2565(3) 0.5483(4) 0.0280(12) Uani 1 1 d . . . . .
C12 C 0.250000 0.250000 0.4937(6) 0.0292(16) Uani 1 2 d S T P . .
C9 C 0.1943(3) 0.3532(3) 0.4561(4) 0.0311(12) Uani 1 1 d . . . . .
S1 S 0.4885(7) 0.6185(8) 0.5276(9) 0.193(5) Uani 0.5 1 d D U P A -1
C1 C 0.3589(12) 0.7076(14) 0.2153(16) 0.171(12) Uani 0.5 1 d D U P A -1
H1A H 0.315709 0.698299 0.222167 0.257 Uiso 0.5 1 calc R U P A -1
H1B H 0.374397 0.682824 0.164868 0.257 Uiso 0.5 1 calc R U P A -1
H1C H 0.365065 0.756245 0.206597 0.257 Uiso 0.5 1 calc R U P A -1
O2 O 0.5226(15) 0.6750(13) 0.559(2) 0.211(11) Uani 0.5 1 d D U P A -1
O3 O 0.5332(12) 0.5719(19) 0.4971(17) 0.221(11) Uani 0.5 1 d D U P A -1
N3 N 0.4603(14) 0.584(2) 0.616(3) 0.262(11) Uani 0.5 1 d D U P A -1
H3 H 0.457316 0.539961 0.623082 0.314 Uiso 0.5 1 calc R U P A -1
C33 C 0.3485(15) 0.5606(19) 0.651(2) 0.360(16) Uani 0.5 1 d D U P A -1
H33A H 0.383058 0.528812 0.652509 0.432 Uiso 0.5 1 calc R U P A -1
H33B H 0.317053 0.542964 0.691130 0.432 Uiso 0.5 1 calc R U P A -1
C35 C 0.318(3) 0.494(2) 0.511(4) 0.37(2) Uani 0.5 1 d D U P A -1
H35A H 0.351972 0.465738 0.528560 0.559 Uiso 0.5 1 calc R U P A -1
H35B H 0.279918 0.472390 0.525837 0.559 Uiso 0.5 1 calc R U P A -1
H35C H 0.319784 0.501377 0.447637 0.559 Uiso 0.5 1 calc R U P A -1
C39 C 0.2727(16) 0.6183(17) 0.538(2) 0.413(17) Uani 0.5 1 d DG U P A -1
C36 C 0.2447(18) 0.6538(19) 0.607(2) 0.431(19) Uani 0.5 1 d DG U P A -1
H36 H 0.255339 0.643799 0.665517 0.517 Uiso 0.5 1 calc R U P A -1
C37 C 0.2009(18) 0.7043(18) 0.589(3) 0.440(19) Uani 0.5 1 d DG U P A -1
N4 N 0.1850(17) 0.7193(17) 0.502(3) 0.441(19) Uani 0.5 1 d DG U P A -1
C41 C 0.2130(17) 0.6838(16) 0.433(3) 0.437(18) Uani 0.5 1 d G U P A -1
C40 C 0.2568(15) 0.6333(16) 0.451(2) 0.425(18) Uani 0.5 1 d DG U P A -1
C45 C 0.285(2) 0.598(2) 0.382(2) 0.436(19) Uani 0.5 1 d G U P A -1
H45 H 0.314093 0.563916 0.393924 0.523 Uiso 0.5 1 calc R U P A -1
C44 C 0.269(3) 0.613(3) 0.295(2) 0.44(2) Uani 0.5 1 d G U P A -1
H44 H 0.287596 0.588920 0.248650 0.528 Uiso 0.5 1 calc R U P A -1
C43 C 0.225(3) 0.663(3) 0.277(2) 0.44(2) Uani 0.5 1 d G U P A -1
H43 H 0.214429 0.673246 0.218785 0.532 Uiso 0.5 1 calc R U P A -1
C42 C 0.197(2) 0.699(2) 0.346(3) 0.445(19) Uani 0.5 1 d G U P A -1
H42 H 0.167760 0.732570 0.334192 0.534 Uiso 0.5 1 calc R U P A -1
C38 C 0.168(3) 0.741(3) 0.666(4) 0.44(3) Uani 0.5 1 d D U P A -1
H38A H 0.139416 0.774152 0.642435 0.667 Uiso 0.5 1 calc R U P A -1
H38B H 0.146201 0.707615 0.700801 0.667 Uiso 0.5 1 calc R U P A -1
H38C H 0.197946 0.764199 0.702031 0.667 Uiso 0.5 1 calc R U P A -1
C34 C 0.3224(17) 0.5643(16) 0.557(2) 0.384(17) Uani 0.5 1 d D U P A -1
H34 H 0.357532 0.584728 0.526146 0.461 Uiso 0.5 1 calc R U P A -1
C27 C 0.4052(12) 0.7345(9) 0.3550(13) 0.169(9) Uani 0.5 1 d DG U P A -1
H27 H 0.394560 0.780716 0.347908 0.203 Uiso 0.5 1 calc R U P A -1
C28 C 0.4364(11) 0.7133(8) 0.4307(12) 0.172(9) Uani 0.5 1 d DG U P A -1
H28 H 0.446558 0.745320 0.474222 0.206 Uiso 0.5 1 calc R U P A -1
C29 C 0.4523(6) 0.6442(8) 0.4414(9) 0.172(8) Uani 0.5 1 d DG U P A -1
C30 C 0.4371(10) 0.5964(8) 0.3763(12) 0.158(9) Uani 0.5 1 d DG U P A -1
H30 H 0.447765 0.550156 0.383480 0.190 Uiso 0.5 1 calc R U P A -1
C25 C 0.4059(11) 0.6176(10) 0.3007(12) 0.152(8) Uani 0.5 1 d DG U P A -1
H25 H 0.395766 0.585550 0.257166 0.182 Uiso 0.5 1 calc R U P A -1
C26 C 0.3900(9) 0.6866(10) 0.2900(10) 0.157(9) Uani 0.5 1 d DG U P A -1
C32 C 0.3698(17) 0.632(2) 0.684(3) 0.332(15) Uani 0.5 1 d D U P A -1
H32A H 0.354672 0.639749 0.743240 0.398 Uiso 0.5 1 calc R U P A -1
H32B H 0.353385 0.667377 0.645409 0.398 Uiso 0.5 1 calc R U P A -1
C31 C 0.4404(17) 0.634(2) 0.683(2) 0.309(15) Uani 0.5 1 d D U P A -1
H31A H 0.454635 0.680160 0.667845 0.370 Uiso 0.5 1 calc R U P A -1
H31B H 0.456675 0.621895 0.740670 0.370 Uiso 0.5 1 calc R U 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 2.6016(11) . ?
I1 Cu1 2.6848(11) 5_557 ?
Cu1 Cu1 2.588(2) 5_557 ?
Cu1 N1 2.049(6) 6_556 ?
Cu1 N2 2.044(6) . ?
N1 C5 1.325(9) . ?
N1 C24 1.377(9) . ?
N2 C22 1.347(9) . ?
N2 C21 1.337(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.400(9) . ?
C7 C8 1.383(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.416(8) . ?
C18 C13 1.362(8) . ?
C19 C17 1.459(9) . ?
C19 C23 1.404(10) . ?
C19 C20 1.385(9) . ?
C6 C3 1.477(9) . ?
C6 C11 1.405(9) . ?
C17 C16 1.413(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.374(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(10) . ?
C15 C14 1.394(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(10) . ?
C10 C9 1.388(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(10) . ?
C2 C24 1.349(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(10) . ?
C3 C4 1.404(10) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.371(10) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C8 C12 1.525(7) . ?
C8 C9 1.392(9) . ?
C14 C13 1.415(8) . ?
C14 C9 1.458(9) . ?
C13 C12 1.522(7) . ?
S1 O2 1.404(18) . ?
S1 O3 1.402(18) . ?
S1 N3 1.61(4) . ?
S1 C29 1.600(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C26 1.376(19) . ?
N3 H3 0.8600 . ?
N3 C31 1.470(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.530(2) . ?
C33 C32 1.530(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.530(2) . ?
C39 C36 1.3900 . ?
C39 C40 1.3900 . ?
C39 C34 1.529(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 N4 1.3900 . ?
C37 C38 1.530(2) . ?
N4 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 C42 1.3900 . ?
C40 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 H42 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C34 H34 0.9800 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.530(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 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
Cu1 I1 Cu1 58.61(4) . 5_557 ?
I1 Cu1 I1 121.39(4) . 5_557 ?
Cu1 Cu1 I1 59.09(4) 5_557 5_557 ?
Cu1 Cu1 I1 62.30(4) 5_557 . ?
N1 Cu1 I1 109.14(17) 6_556 . ?
N1 Cu1 I1 104.07(16) 6_556 5_557 ?
N1 Cu1 Cu1 125.57(17) 6_556 5_557 ?
N2 Cu1 I1 104.19(17) . 5_557 ?
N2 Cu1 I1 111.88(16) . . ?
N2 Cu1 Cu1 128.96(18) . 5_557 ?
N2 Cu1 N1 104.7(2) . 6_556 ?
C5 N1 Cu1 120.5(4) . 6_666 ?
C5 N1 C24 115.8(6) . . ?
C24 N1 Cu1 123.7(5) . 6_666 ?
C22 N2 Cu1 123.2(5) . . ?
C21 N2 Cu1 120.0(5) . . ?
C21 N2 C22 116.4(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 118.9(6) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.4(5) . . ?
C23 C19 C17 122.2(6) . . ?
C20 C19 C17 121.6(6) . . ?
C20 C19 C23 116.1(6) . . ?
C7 C6 C3 120.6(6) . . ?
C7 C6 C11 119.5(6) . . ?
C11 C6 C3 119.7(6) . . ?
C18 C17 C19 120.7(5) . . ?
C16 C17 C18 118.1(6) . . ?
C16 C17 C19 121.2(6) . . ?
C19 C23 H23 120.0 . . ?
C22 C23 C19 120.0(7) . . ?
C22 C23 H23 120.0 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(6) . . ?
C3 C2 H2 119.3 . . ?
C24 C2 H2 119.3 . . ?
C24 C2 C3 121.4(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C2 C3 C6 123.6(6) . . ?
C2 C3 C4 115.8(6) . . ?
C4 C3 C6 120.5(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.7(6) . . ?
C15 C16 H16 119.2 . . ?
N2 C22 C23 123.4(7) . . ?
N2 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
N2 C21 C20 123.8(7) . . ?
N2 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 124.6(6) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
N1 C24 H24 118.6 . . ?
C2 C24 N1 122.8(6) . . ?
C2 C24 H24 118.6 . . ?
C7 C8 C12 127.7(5) . . ?
C7 C8 C9 121.4(6) . . ?
C9 C8 C12 110.8(5) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 C9 131.4(5) . . ?
C13 C14 C9 108.7(5) . . ?
C18 C13 C14 120.6(5) . . ?
C18 C13 C12 129.5(5) . . ?
C14 C13 C12 109.9(5) . . ?
C8 C12 C8 112.9(7) . 2 ?
C13 C12 C8 113.4(3) . 2 ?
C13 C12 C8 101.6(3) . . ?
C13 C12 C8 101.6(3) 2 2 ?
C13 C12 C8 113.4(3) 2 . ?
C13 C12 C13 114.4(7) . 2 ?
C10 C9 C8 120.3(6) . . ?
C10 C9 C14 130.9(6) . . ?
C8 C9 C14 108.8(5) . . ?
O2 S1 N3 103.9(16) . . ?
O2 S1 C29 107.1(10) . . ?
O3 S1 O2 104(3) . . ?
O3 S1 N3 105.4(17) . . ?
O3 S1 C29 105.7(11) . . ?
C29 S1 N3 128.2(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C1 H1A 109.5 . . ?
C26 C1 H1B 109.5 . . ?
C26 C1 H1C 109.5 . . ?
S1 N3 H3 123.0 . . ?
C31 N3 S1 114(3) . . ?
C31 N3 H3 123.0 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C34 C33 C32 111.5(13) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C36 C39 C34 120.1(8) . . ?
C40 C39 C34 119.8(8) . . ?
C39 C36 H36 120.0 . . ?
C37 C36 C39 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 N4 120.0 . . ?
C36 C37 C38 119.8(11) . . ?
N4 C37 C38 120.1(11) . . ?
C37 N4 C41 120.0 . . ?
N4 C41 C42 120.0 . . ?
C40 C41 N4 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C45 120.0 . . ?
C45 C40 C39 120.0 . . ?
C40 C45 H45 120.0 . . ?
C40 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C34 C35 114.3(10) . . ?
C33 C34 H34 100.4 . . ?
C35 C34 H34 100.4 . . ?
C39 C34 C33 118.0(12) . . ?
C39 C34 C35 118.2(13) . . ?
C39 C34 H34 100.4 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 S1 121.0(7) . . ?
C30 C29 S1 119.0(7) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C25 H25 120.0 . . ?
C30 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C1 C26 C27 120.00(9) . . ?
C1 C26 C25 120.00(9) . . ?
C25 C26 C27 120.0 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C33 C32 C31 109.2(13) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
N3 C31 C32 106.2(19) . . ?
N3 C31 H31A 110.5 . . ?
N3 C31 H31B 110.5 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?

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
Cu1 N1 C5 C4 178.1(6) 6_666 . . . ?
Cu1 N1 C24 C2 -179.6(6) 6_666 . . . ?
Cu1 N2 C22 C23 -172.5(5) . . . . ?
Cu1 N2 C21 C20 173.2(5) . . . . ?
C7 C6 C3 C2 144.5(7) . . . . ?
C7 C6 C3 C4 -34.3(10) . . . . ?
C7 C6 C11 C10 -1.3(11) . . . . ?
C7 C8 C12 C8 -60.8(5) . . . 2 ?
C7 C8 C12 C13 177.4(6) . . . . ?
C7 C8 C12 C13 54.1(8) . . . 2 ?
C7 C8 C9 C10 1.2(9) . . . . ?
C7 C8 C9 C14 -178.7(5) . . . . ?
C18 C17 C16 C15 0.8(10) . . . . ?
C18 C13 C12 C8 -179.2(6) . . . . ?
C18 C13 C12 C8 59.3(8) . . . 2 ?
C18 C13 C12 C13 -56.7(6) . . . 2 ?
C19 C17 C16 C15 -178.2(6) . . . . ?
C19 C23 C22 N2 -0.1(11) . . . . ?
C19 C20 C21 N2 -0.7(11) . . . . ?
C6 C7 C8 C12 179.9(6) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C6 C3 C4 C5 179.8(7) . . . . ?
C17 C18 C13 C14 0.3(9) . . . . ?
C17 C18 C13 C12 -178.1(6) . . . . ?
C17 C19 C23 C22 177.0(6) . . . . ?
C17 C19 C20 C21 -176.6(6) . . . . ?
C23 C19 C17 C18 146.0(6) . . . . ?
C23 C19 C17 C16 -35.0(10) . . . . ?
C23 C19 C20 C21 0.6(10) . . . . ?
C15 C14 C13 C18 -1.2(9) . . . . ?
C15 C14 C13 C12 177.5(6) . . . . ?
C15 C14 C9 C10 1.7(12) . . . . ?
C15 C14 C9 C8 -178.4(7) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C20 C19 C17 C18 -36.9(9) . . . . ?
C20 C19 C17 C16 142.0(7) . . . . ?
C20 C19 C23 C22 -0.2(10) . . . . ?
C3 C6 C11 C10 -176.8(7) . . . . ?
C3 C2 C24 N1 2.0(12) . . . . ?
C3 C4 C5 N1 1.1(12) . . . . ?
C16 C15 C14 C13 1.9(10) . . . . ?
C16 C15 C14 C9 -178.5(7) . . . . ?
C22 N2 C21 C20 0.3(10) . . . . ?
C21 N2 C22 C23 0.1(11) . . . . ?
C5 N1 C24 C2 0.0(11) . . . . ?
C11 C6 C3 C2 -40.1(10) . . . . ?
C11 C6 C3 C4 141.1(7) . . . . ?
C11 C10 C9 C8 -1.1(10) . . . . ?
C11 C10 C9 C14 178.8(7) . . . . ?
C24 N1 C5 C4 -1.5(11) . . . . ?
C24 C2 C3 C6 178.8(7) . . . . ?
C24 C2 C3 C4 -2.3(11) . . . . ?
C8 C7 C6 C3 176.8(6) . . . . ?
C8 C7 C6 C11 1.3(10) . . . . ?
C14 C15 C16 C17 -1.7(10) . . . . ?
C14 C13 C12 C8 -119.2(5) . . . 2 ?
C14 C13 C12 C8 2.3(6) . . . . ?
C14 C13 C12 C13 124.8(5) . . . 2 ?
C13 C18 C17 C19 179.0(6) . . . . ?
C13 C18 C17 C16 0.0(9) . . . . ?
C13 C14 C9 C10 -178.6(6) . . . . ?
C13 C14 C9 C8 1.2(7) . . . . ?
C12 C8 C9 C10 -179.9(6) . . . . ?
C12 C8 C9 C14 0.3(7) . . . . ?
C9 C10 C11 C6 1.2(11) . . . . ?
C9 C8 C12 C8 120.3(5) . . . 2 ?
C9 C8 C12 C13 -124.8(5) . . . 2 ?
C9 C8 C12 C13 -1.5(6) . . . . ?
C9 C14 C13 C18 179.1(5) . . . . ?
C9 C14 C13 C12 -2.2(7) . . . . ?
S1 N3 C31 C32 109(3) . . . . ?
S1 C29 C30 C25 -179.7(5) . . . . ?
O2 S1 N3 C31 39(3) . . . . ?
O2 S1 C29 C28 -27(2) . . . . ?
O2 S1 C29 C30 153(2) . . . . ?
O3 S1 N3 C31 148(3) . . . . ?
O3 S1 C29 C28 -138(2) . . . . ?
O3 S1 C29 C30 42(2) . . . . ?
N3 S1 C29 C28 97.1(19) . . . . ?
N3 S1 C29 C30 -83.2(19) . . . . ?
C33 C32 C31 N3 26(5) . . . . ?
C39 C36 C37 N4 0.0 . . . . ?
C39 C36 C37 C38 177(2) . . . . ?
C39 C40 C45 C44 180.0 . . . . ?
C36 C39 C40 C41 0.0 . . . . ?
C36 C39 C40 C45 180.0 . . . . ?
C36 C39 C34 C33 -11(3) . . . . ?
C36 C39 C34 C35 133(4) . . . . ?
C36 C37 N4 C41 0.0 . . . . ?
C37 N4 C41 C40 0.0 . . . . ?
C37 N4 C41 C42 180.0 . . . . ?
N4 C41 C40 C39 0.0 . . . . ?
N4 C41 C40 C45 180.0 . . . . ?
N4 C41 C42 C43 180.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C40 C39 C36 C37 0.0 . . . . ?
C40 C39 C34 C33 167(2) . . . . ?
C40 C39 C34 C35 -49(4) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C40 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C42 C41 C40 C39 180.0 . . . . ?
C42 C41 C40 C45 0.0 . . . . ?
C38 C37 N4 C41 -177(2) . . . . ?
C34 C33 C32 C31 -106(3) . . . . ?
C34 C39 C36 C37 178(2) . . . . ?
C34 C39 C40 C41 -178(2) . . . . ?
C34 C39 C40 C45 2(2) . . . . ?
C27 C28 C29 S1 179.7(5) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C26 C1 179.7(7) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C29 S1 N3 C31 -87(3) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C30 C25 C26 C1 -179.7(7) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C32 C33 C34 C35 163(4) . . . . ?
C32 C33 C34 C39 -51(3) . . . . ?

_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 5.196
_oxdiff_exptl_absorpt_empirical_full_min 0.301
####################################################################### 
# 
# 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_ef-hyt-245-1-bthh
_database_code_depnum_ccdc_archive 'CCDC 2341939'
loop_
_audit_author_name
_audit_author_address
'Ren-Wang Jiang'
;Jinan University
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 Cu2 I2 N4, C22 H26 N2 O2 S'
_chemical_formula_sum            'C67 H54 Cu2 I2 N6 O2 S'
_chemical_formula_weight         1388.10
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.7171(6)
_cell_length_b                   19.5864(5)
_cell_length_c                   14.9909(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6376.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14612
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.2210
_cell_measurement_theta_min      3.0410
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    9.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32924
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30807
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.218
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  20.00   0.50    0.93    --    0.00 -82.00  30.00   50
  2  ω    -31.00  29.00   0.50    0.93    --    0.00 -82.00 -60.00  120
  3  ω    -45.00  19.00   0.50    0.93    --    0.00 -77.00-150.00  128
  4  ω    -16.00  20.00   0.50    0.93    --    0.00 -82.00  60.00   72
  5  ω     16.00  42.00   0.50    3.50    --   95.80 -45.00-180.00   52
  6  ω     83.00 146.00   0.50    3.50    --   95.80  30.00-150.00  126
  7  ω     92.00 126.00   0.50    3.50    --   95.80  82.00  90.00   68
  8  ω     13.00 125.00   0.50    3.50    --   95.80 -77.00 120.00  224
  9  ω    145.00 171.00   0.50    3.50    --   95.80  82.00  90.00   52
 10  ω      6.00 118.00   0.50    3.50    --   95.80 -61.00 120.00  224
 11  ω      9.00 182.00   0.50    3.50    --   95.80   0.00-180.00  346
;
_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      0.0240854000
_diffrn_orient_matrix_UB_12      -0.0689778000
_diffrn_orient_matrix_UB_13      -0.0002175000
_diffrn_orient_matrix_UB_21      -0.0131727000
_diffrn_orient_matrix_UB_22      -0.0023908000
_diffrn_orient_matrix_UB_23      0.0779403000
_diffrn_orient_matrix_UB_31      -0.0990254000
_diffrn_orient_matrix_UB_32      -0.0163683000
_diffrn_orient_matrix_UB_33      -0.0105455000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5628
_reflns_number_total             6378
_reflns_odcompleteness_completeness 99.94
_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.
 
 _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    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.883
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.074
_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)+(0.1021P)²+91.5539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C45
 1.53 with sigma of 0.002
 C36-C34 = C35-C34 = C34-C33 = C32-C33 = C32-C31
 1.53 with sigma of 0.002
3. Restrained planarity
 N4, C34, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N4 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
5. Rigid body (RIGU) restrains
 S1, O1, O2, N3, N4, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34,
 C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: S1(0.5) O1(0.5) O2(0.5) N3(0.5) H3(0.5) N4(0.5) C36(0.5) C37(0.5)
 H37(0.5) C38(0.5) C39(0.5) C40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5)
 C43(0.5) H43(0.5) C44(0.5) H44(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
7.a Ternary CH refined with riding coordinates:
 C34(H34)
7.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C15(H15), C16(H16),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), N3(H3), C37(H37), C41(H41),
 C42(H42), C43(H43), C44(H44), C26(H26), C27(H27), C29(H29), C30(H30)
7.d Naphthalene refined as free rotating group:
 N4(C36,C37,C38,C39,C40,C41,C42,C43,C44)
7.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C35(H35A,H35B,H35C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43507(2) 0.58184(3) 1.05904(4) 0.0316(2) Uani 1 1 d . . . . .
Cu1 Cu 0.48509(6) 0.52225(6) 0.92203(9) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.5313(3) 0.5905(4) 0.8425(5) 0.0315(15) Uani 1 1 d . . . . .
N2 N 0.4169(3) 0.4822(4) 0.8437(5) 0.0328(16) Uani 1 1 d . . . . .
C1 C 0.4313(4) 0.4464(5) 0.7713(7) 0.0339(19) Uani 1 1 d . . . . .
H1 H 0.472793 0.438863 0.759397 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3883(4) 0.4195(5) 0.7122(7) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.401120 0.396260 0.661341 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3257(4) 0.4278(4) 0.7300(6) 0.0314(18) Uani 1 1 d . . . . .
C4 C 0.3111(4) 0.4649(5) 0.8053(7) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.270012 0.473038 0.818957 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3565(4) 0.4901(5) 0.8607(6) 0.0340(19) Uani 1 1 d . . . . .
H5 H 0.344832 0.513473 0.911993 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2793(4) 0.4003(4) 0.6674(6) 0.0319(18) Uani 1 1 d . . . . .
C7 C 0.2256(4) 0.4374(4) 0.6489(6) 0.0324(18) Uani 1 1 d . . . . .
H7 H 0.218092 0.478175 0.678743 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1832(4) 0.4135(4) 0.5858(7) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.148085 0.438680 0.572490 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1942(4) 0.3519(4) 0.5436(6) 0.0283(17) Uani 1 1 d . . . . .
C10 C 0.2472(4) 0.3153(4) 0.5623(5) 0.0273(17) Uani 1 1 d . . . . .
C11 C 0.2905(4) 0.3383(4) 0.6229(6) 0.0273(17) Uani 1 1 d . . . . .
H11 H 0.326206 0.313418 0.633910 0.033 Uiso 1 1 calc R U . . .
C12 C 0.250000 0.250000 0.5068(8) 0.024(2) Uani 1 2 d S T P . .
C13 C 0.3093(4) 0.2436(4) 0.4521(6) 0.0255(16) Uani 1 1 d . . . . .
C14 C 0.3415(4) 0.1846(4) 0.4755(6) 0.0260(16) Uani 1 1 d . . . . .
C15 C 0.3970(4) 0.1693(4) 0.4360(6) 0.0292(18) Uani 1 1 d . . . . .
H15 H 0.418633 0.130145 0.451809 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4199(4) 0.2136(4) 0.3720(7) 0.0335(19) Uani 1 1 d . . . . .
H16 H 0.457381 0.203817 0.344910 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3879(4) 0.2726(4) 0.3471(6) 0.0278(17) Uani 1 1 d . . . . .
C18 C 0.3322(4) 0.2877(4) 0.3881(6) 0.0288(17) Uani 1 1 d . . . . .
H18 H 0.310615 0.326918 0.372718 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4145(4) 0.3200(4) 0.2794(6) 0.0315(18) Uani 1 1 d . . . . .
C20 C 0.4092(4) 0.3903(5) 0.2886(7) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.387368 0.408561 0.336357 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4358(4) 0.4324(4) 0.2278(6) 0.0329(19) Uani 1 1 d . . . . .
H21 H 0.431043 0.479229 0.234939 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4474(4) 0.2959(5) 0.2068(6) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.451786 0.249200 0.198039 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4737(4) 0.3415(4) 0.1472(7) 0.0346(19) Uani 1 1 d . . . . .
H23 H 0.495467 0.324576 0.098642 0.042 Uiso 1 1 calc R U . . .
S1 S 0.4981(3) 0.3859(3) 0.5271(4) 0.0565(14) Uani 0.5 1 d . . P A -1
O1 O 0.4805(10) 0.3297(9) 0.5768(13) 0.072(5) Uani 0.5 1 d . . P A -1
O2 O 0.4534(7) 0.4351(8) 0.4977(11) 0.051(3) Uani 0.5 1 d . . P A -1
N3 N 0.5454(9) 0.4280(10) 0.5880(14) 0.054(4) Uani 0.5 1 d . . P A -1
H3 H 0.541266 0.471350 0.594462 0.065 Uiso 0.5 1 calc R U P A -1
N4 N 0.7793(9) 0.3413(8) 0.6015(13) 0.108(8) Uani 0.5 1 d G U P A -1
C36 C 0.7381(7) 0.3212(10) 0.5355(11) 0.105(8) Uani 0.5 1 d DG U P A -1
C37 C 0.7313(9) 0.2523(12) 0.5151(12) 0.115(10) Uani 0.5 1 d G U P A -1
H37 H 0.703798 0.238892 0.470937 0.138 Uiso 0.5 1 calc R U P A -1
C38 C 0.7658(10) 0.2037(8) 0.5605(15) 0.118(10) Uani 0.5 1 d DG U P A -1
C39 C 0.8069(8) 0.2238(9) 0.6265(12) 0.120(9) Uani 0.5 1 d G U P A -1
C40 C 0.8137(8) 0.2926(9) 0.6469(12) 0.124(10) Uani 0.5 1 d G U P A -1
C41 C 0.8549(12) 0.3127(14) 0.7129(17) 0.159(15) Uani 0.5 1 d G U P A -1
H41 H 0.859421 0.358721 0.726581 0.191 Uiso 0.5 1 calc R U P A -1
C42 C 0.8893(12) 0.2640(19) 0.7583(18) 0.171(15) Uani 0.5 1 d G U P A -1
H42 H 0.916842 0.277452 0.802452 0.206 Uiso 0.5 1 calc R U P A -1
C43 C 0.8825(12) 0.1952(18) 0.7379(18) 0.176(14) Uani 0.5 1 d G U P A -1
H43 H 0.905531 0.162612 0.768265 0.211 Uiso 0.5 1 calc R U P A -1
C44 C 0.8413(11) 0.1751(12) 0.6719(18) 0.147(12) Uani 0.5 1 d G U P A -1
H44 H 0.836801 0.129040 0.658207 0.176 Uiso 0.5 1 calc R U P A -1
C24 C 0.646(2) 0.2914(19) 0.208(3) 0.090(10) Uani 0.5 1 d . . P A -1
H24A H 0.680319 0.322430 0.201695 0.136 Uiso 0.5 1 calc R U P A -1
H24B H 0.621960 0.291605 0.155150 0.136 Uiso 0.5 1 calc R U P A -1
H24C H 0.661887 0.246176 0.218925 0.136 Uiso 0.5 1 calc R U P A -1
C25 C 0.6063(12) 0.3139(11) 0.2886(16) 0.051(4) Uani 0.5 1 d . . P A -1
C26 C 0.5862(12) 0.2685(11) 0.3524(17) 0.057(5) Uani 0.5 1 d . . P A -1
H26 H 0.594841 0.222383 0.344584 0.068 Uiso 0.5 1 calc R U P A -1
C27 C 0.5528(10) 0.2888(11) 0.4297(16) 0.048(4) Uani 0.5 1 d . . P A -1
H27 H 0.541463 0.257539 0.473422 0.057 Uiso 0.5 1 calc R U P A -1
C28 C 0.5378(9) 0.3578(11) 0.4369(15) 0.046(4) Uani 0.5 1 d . . P A -1
C29 C 0.5575(11) 0.4034(11) 0.3737(16) 0.050(4) Uani 0.5 1 d . . P A -1
H29 H 0.547685 0.449366 0.380214 0.060 Uiso 0.5 1 calc R U P A -1
C30 C 0.5922(12) 0.3827(11) 0.2993(17) 0.056(5) Uani 0.5 1 d . . P A -1
H30 H 0.605593 0.414583 0.257617 0.067 Uiso 0.5 1 calc R U P A -1
C31 C 0.5967(10) 0.3909(13) 0.633(2) 0.073(7) Uani 0.5 1 d D U P A -1
H31A H 0.602508 0.347278 0.603929 0.087 Uiso 0.5 1 calc R U P A -1
H31B H 0.584442 0.381559 0.694491 0.087 Uiso 0.5 1 calc R U P A -1
C32 C 0.6584(10) 0.4286(15) 0.6349(17) 0.082(7) Uani 0.5 1 d D U P A -1
H32A H 0.652290 0.472300 0.664027 0.099 Uiso 0.5 1 calc R U P A -1
H32B H 0.686914 0.402531 0.671191 0.099 Uiso 0.5 1 calc R U P A -1
C33 C 0.6883(12) 0.4414(13) 0.5441(15) 0.087(7) Uani 0.5 1 d D U P A -1
H33A H 0.661508 0.471046 0.509717 0.104 Uiso 0.5 1 calc R U P A -1
H33B H 0.726694 0.465654 0.553512 0.104 Uiso 0.5 1 calc R U P A -1
C34 C 0.7018(11) 0.3776(10) 0.4886(13) 0.092(7) Uani 0.5 1 d D U P A -1
H34 H 0.662170 0.358149 0.470154 0.110 Uiso 0.5 1 calc R U P A -1
C35 C 0.7402(14) 0.3889(19) 0.4043(17) 0.095(8) Uani 0.5 1 d D U P A -1
H35A H 0.750011 0.345603 0.377907 0.143 Uiso 0.5 1 calc R U P A -1
H35B H 0.777572 0.412328 0.419639 0.143 Uiso 0.5 1 calc R U P A -1
H35C H 0.717153 0.415900 0.362604 0.143 Uiso 0.5 1 calc R U P A -1
C45 C 0.756(2) 0.1298(11) 0.531(3) 0.133(14) Uani 0.5 1 d D U P A -1
H45A H 0.713023 0.118481 0.534894 0.199 Uiso 0.5 1 calc R U P A -1
H45B H 0.779302 0.099753 0.568326 0.199 Uiso 0.5 1 calc R U P A -1
H45C H 0.769350 0.124653 0.469992 0.199 Uiso 0.5 1 calc R U 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 2.6002(14) . ?
I1 Cu1 2.6912(14) 5_667 ?
Cu1 Cu1 2.578(3) 5_667 ?
Cu1 N1 2.053(7) . ?
Cu1 N2 2.047(7) . ?
N1 C21 1.350(12) 5_666 ?
N1 C23 1.345(12) 5_666 ?
N2 C1 1.330(12) . ?
N2 C5 1.345(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(13) . ?
C3 C4 1.379(13) . ?
C3 C6 1.479(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(12) . ?
C6 C11 1.407(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(12) . ?
C9 C10 1.386(12) . ?
C9 C14 1.468(12) 2 ?
C10 C11 1.383(12) . ?
C10 C12 1.526(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.533(10) 2 ?
C12 C13 1.533(10) . ?
C13 C14 1.396(11) . ?
C13 C18 1.382(12) . ?
C14 C15 1.377(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(12) . ?
C17 C18 1.387(12) . ?
C17 C19 1.492(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(13) . ?
C19 C22 1.383(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.357(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.387(12) . ?
C23 H23 0.9300 . ?
S1 O1 1.382(18) . ?
S1 O2 1.436(15) . ?
S1 N3 1.60(2) . ?
S1 C28 1.70(3) . ?
N3 H3 0.8600 . ?
N3 C31 1.49(3) . ?
N4 C36 1.3900 . ?
N4 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 C34 1.530(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 C45 1.530(2) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.55(4) . ?
C25 C26 1.38(3) . ?
C25 C30 1.39(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.43(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.39(3) . ?
C28 C29 1.37(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.41(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.530(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.530(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.530(2) . ?
C34 H34 0.9800 . ?
C34 C35 1.530(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 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 Cu1 58.27(5) . 5_667 ?
I1 Cu1 I1 121.73(5) . 5_667 ?
Cu1 Cu1 I1 59.09(5) 5_667 5_667 ?
Cu1 Cu1 I1 62.63(5) 5_667 . ?
N1 Cu1 I1 103.9(2) . 5_667 ?
N1 Cu1 I1 111.8(2) . . ?
N1 Cu1 Cu1 128.6(2) . 5_667 ?
N2 Cu1 I1 108.8(2) . . ?
N2 Cu1 I1 103.7(2) . 5_667 ?
N2 Cu1 Cu1 124.9(2) . 5_667 ?
N2 Cu1 N1 105.7(3) . . ?
C21 N1 Cu1 119.8(6) 5_666 . ?
C23 N1 Cu1 122.6(6) 5_666 . ?
C23 N1 C21 117.4(8) 5_666 5_666 ?
C1 N2 Cu1 120.0(6) . . ?
C1 N2 C5 116.5(8) . . ?
C5 N2 Cu1 123.5(6) . . ?
N2 C1 H1 117.9 . . ?
N2 C1 C2 124.2(8) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(9) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C6 120.0(8) . . ?
C4 C3 C2 116.2(8) . . ?
C4 C3 C6 123.7(8) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(9) . . ?
C5 C4 H4 119.4 . . ?
N2 C5 C4 122.7(9) . . ?
N2 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 120.2(8) . . ?
C7 C6 C11 119.9(8) . . ?
C11 C6 C3 119.8(8) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(8) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.2(8) . . ?
C8 C9 C14 130.7(8) . 2 ?
C10 C9 C14 109.1(7) . 2 ?
C9 C10 C12 110.9(7) . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 C12 127.2(7) . . ?
C6 C11 H11 120.8 . . ?
C10 C11 C6 118.4(8) . . ?
C10 C11 H11 120.8 . . ?
C10 C12 C10 114.0(10) 2 . ?
C10 C12 C13 101.0(4) . 2 ?
C10 C12 C13 101.0(4) 2 . ?
C10 C12 C13 113.2(4) 2 2 ?
C10 C12 C13 113.2(4) . . ?
C13 C12 C13 115.2(9) 2 . ?
C14 C13 C12 110.7(7) . . ?
C18 C13 C12 128.6(7) . . ?
C18 C13 C14 120.7(7) . . ?
C13 C14 C9 108.3(7) . 2 ?
C15 C14 C9 131.0(8) . 2 ?
C15 C14 C13 120.7(8) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(8) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C19 120.1(7) . . ?
C18 C17 C16 119.3(8) . . ?
C18 C17 C19 120.5(8) . . ?
C13 C18 C17 119.3(8) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C17 121.1(8) . . ?
C22 C19 C17 121.5(8) . . ?
C22 C19 C20 117.3(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20 120.0 . . ?
N1 C21 C20 123.3(8) 5_666 . ?
N1 C21 H21 118.4 5_666 . ?
C20 C21 H21 118.4 . . ?
C19 C22 H22 120.0 . . ?
C19 C22 C23 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
N1 C23 C22 122.1(9) 5_666 . ?
N1 C23 H23 119.0 5_666 . ?
C22 C23 H23 119.0 . . ?
O1 S1 O2 120.9(12) . . ?
O1 S1 N3 106.2(12) . . ?
O1 S1 C28 108.2(11) . . ?
O2 S1 N3 105.2(9) . . ?
O2 S1 C28 108.4(10) . . ?
N3 S1 C28 107.2(11) . . ?
S1 N3 H3 120.4 . . ?
C31 N3 S1 119.2(16) . . ?
C31 N3 H3 120.4 . . ?
N4 C36 C37 120.0 . . ?
N4 C36 C34 117.0(16) . . ?
C37 C36 C34 123.0(16) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C45 116(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C45 124(2) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C44 120.0 . . ?
C40 C39 C44 120.0 . . ?
C39 C40 N4 120.0 . . ?
C41 C40 N4 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C26 C25 C24 122(2) . . ?
C26 C25 C30 118(2) . . ?
C30 C25 C24 119(2) . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123(2) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117(2) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 S1 119.7(18) . . ?
C29 C28 S1 119.9(18) . . ?
C29 C28 C27 120(2) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 122(2) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 119(2) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N3 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
N3 C31 C32 115(2) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 116(2) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 116(2) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C36 C34 C33 116(2) . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 101.7(17) . . ?
C33 C34 H34 107.6 . . ?
C33 C34 C35 116(2) . . ?
C35 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 C1 C2 -177.4(7) . . . . ?
Cu1 N2 C5 C4 177.5(7) . . . . ?
N2 C1 C2 C3 -2.4(15) . . . . ?
C1 N2 C5 C4 -2.2(14) . . . . ?
C1 C2 C3 C4 2.1(14) . . . . ?
C1 C2 C3 C6 179.2(8) . . . . ?
C2 C3 C4 C5 -2.1(14) . . . . ?
C2 C3 C6 C7 -141.0(10) . . . . ?
C2 C3 C6 C11 35.9(13) . . . . ?
C3 C4 C5 N2 2.2(15) . . . . ?
C3 C6 C7 C8 176.3(9) . . . . ?
C3 C6 C11 C10 -177.7(8) . . . . ?
C4 C3 C6 C7 35.9(14) . . . . ?
C4 C3 C6 C11 -147.2(9) . . . . ?
C5 N2 C1 C2 2.3(14) . . . . ?
C6 C3 C4 C5 -179.1(9) . . . . ?
C6 C7 C8 C9 1.6(15) . . . . ?
C7 C6 C11 C10 -0.8(13) . . . . ?
C7 C8 C9 C10 -1.4(14) . . . . ?
C7 C8 C9 C14 -179.5(9) . . . 2 ?
C8 C9 C10 C11 0.0(13) . . . . ?
C8 C9 C10 C12 -179.0(8) . . . . ?
C9 C10 C11 C6 1.1(13) . . . . ?
C9 C10 C12 C10 -120.4(7) . . . 2 ?
C9 C10 C12 C13 124.9(8) . . . . ?
C9 C10 C12 C13 1.2(9) . . . 2 ?
C9 C14 C15 C16 179.4(9) 2 . . . ?
C10 C12 C13 C14 120.6(8) . . . . ?
C10 C12 C13 C14 -1.6(8) 2 . . . ?
C10 C12 C13 C18 179.3(8) 2 . . . ?
C10 C12 C13 C18 -58.5(12) . . . . ?
C11 C6 C7 C8 -0.5(14) . . . . ?
C11 C10 C12 C10 60.7(8) . . . 2 ?
C11 C10 C12 C13 -54.0(12) . . . . ?
C11 C10 C12 C13 -177.7(8) . . . 2 ?
C12 C10 C11 C6 179.9(8) . . . . ?
C12 C13 C14 C9 1.5(9) . . . 2 ?
C12 C13 C14 C15 -178.6(7) . . . . ?
C12 C13 C18 C17 179.0(8) . . . . ?
C13 C12 C13 C14 -123.9(7) 2 . . . ?
C13 C12 C13 C18 57.0(8) 2 . . . ?
C13 C14 C15 C16 -0.5(13) . . . . ?
C14 C9 C10 C11 178.5(8) 2 . . . ?
C14 C9 C10 C12 -0.4(10) 2 . . . ?
C14 C13 C18 C17 0.0(12) . . . . ?
C14 C15 C16 C17 -0.2(14) . . . . ?
C15 C16 C17 C18 0.7(14) . . . . ?
C15 C16 C17 C19 178.6(8) . . . . ?
C16 C17 C18 C13 -0.6(12) . . . . ?
C16 C17 C19 C20 -141.0(9) . . . . ?
C16 C17 C19 C22 36.8(13) . . . . ?
C17 C19 C20 C21 177.6(8) . . . . ?
C17 C19 C22 C23 -177.3(8) . . . . ?
C18 C13 C14 C9 -179.4(7) . . . 2 ?
C18 C13 C14 C15 0.5(12) . . . . ?
C18 C17 C19 C20 36.9(13) . . . . ?
C18 C17 C19 C22 -145.4(9) . . . . ?
C19 C17 C18 C13 -178.5(8) . . . . ?
C19 C20 C21 N1 -0.9(15) . . . 5_666 ?
C19 C22 C23 N1 0.3(15) . . . 5_666 ?
C20 C19 C22 C23 0.5(14) . . . . ?
C22 C19 C20 C21 -0.2(14) . . . . ?
S1 N3 C31 C32 141(2) . . . . ?
S1 C28 C29 C30 178.0(17) . . . . ?
O1 S1 N3 C31 48(2) . . . . ?
O1 S1 C28 C27 -7(2) . . . . ?
O1 S1 C28 C29 176.3(18) . . . . ?
O2 S1 N3 C31 177(2) . . . . ?
O2 S1 C28 C27 -139.6(16) . . . . ?
O2 S1 C28 C29 43.6(19) . . . . ?
N3 S1 C28 C27 107.3(17) . . . . ?
N3 S1 C28 C29 -69.6(18) . . . . ?
N3 C31 C32 C33 -64(3) . . . . ?
N4 C36 C37 C38 0.0 . . . . ?
N4 C36 C34 C33 -29.8(19) . . . . ?
N4 C36 C34 C35 96.7(18) . . . . ?
N4 C40 C41 C42 180.0 . . . . ?
C36 N4 C40 C39 0.0 . . . . ?
C36 N4 C40 C41 180.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C45 -178(2) . . . . ?
C37 C36 C34 C33 150.1(19) . . . . ?
C37 C36 C34 C35 -83.4(18) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C44 180.0 . . . . ?
C38 C39 C40 N4 0.0 . . . . ?
C38 C39 C40 C41 180.0 . . . . ?
C38 C39 C44 C43 180.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 N4 C36 C37 0.0 . . . . ?
C40 N4 C36 C34 179.8(4) . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C39 C40 N4 180.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C24 C25 C26 C27 176(3) . . . . ?
C24 C25 C30 C29 -178(3) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C26 C25 C30 C29 -1(3) . . . . ?
C26 C27 C28 S1 -180.0(16) . . . . ?
C26 C27 C28 C29 -3(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 S1 N3 C31 -68(2) . . . . ?
C28 C29 C30 C25 1(3) . . . . ?
C30 C25 C26 C27 -1(4) . . . . ?
C31 C32 C33 C34 -58(3) . . . . ?
C32 C33 C34 C36 -52(3) . . . . ?
C32 C33 C34 C35 -171(2) . . . . ?
C34 C36 C37 C38 -179.8(5) . . . . ?
C45 C38 C39 C40 178(2) . . . . ?
C45 C38 C39 C44 -2(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 2.278
_oxdiff_exptl_absorpt_empirical_full_min 0.449
