# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a100k
_database_code_depnum_ccdc_archive 'CCDC 2039866'
loop_
_audit_author_name
_audit_author_address
'Yunfang Zhao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        1-100K
_chemical_formula_moiety         'C15 H15 Cu3 I3 N6 P S, C5 H11 N O'
_chemical_formula_sum            'C20 H26 Cu3 I3 N7 O P S'
_chemical_formula_weight         1014.83
_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'
P P 0.2955 0.4335 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5319(2)
_cell_length_b                   15.7772(2)
_cell_length_c                   22.4311(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5850.64(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.2700
_cell_measurement_theta_min      4.3170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.809
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28643
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.431
_diffrn_reflns_theta_min         4.346
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5275
_reflns_number_total             5793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.043
_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)+(0.0542P)²+27.5558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0977
_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.a Riding coordinates:
 N1(H1), N3(H3), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C2(H2A), C14(H14), C15(H15), C5(H5), C4(H4), C9(H9),
 C3(H3A), C7(H7), C8(H8), C10(H10), C16(H16)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.26536(2) 0.82872(2) 0.11726(2) 0.01027(10) Uani 1 1 d . . . . .
I1 I 0.52042(2) 0.81735(2) 0.17836(2) 0.01103(10) Uani 1 1 d . . . . .
I3 I 0.39513(2) 0.57506(2) 0.14438(2) 0.00897(9) Uani 1 1 d . . . . .
Cu2 Cu 0.28831(5) 0.68756(5) 0.18164(4) 0.01170(18) Uani 1 1 d . . . . .
Cu3 Cu 0.40836(5) 0.73868(5) 0.11251(3) 0.01292(18) Uani 1 1 d . . . . .
Cu1 Cu 0.37021(5) 0.83521(5) 0.20653(4) 0.01394(19) Uani 1 1 d . . . . .
S1 S 0.30433(7) 0.73955(8) 0.28124(5) 0.0082(2) Uani 1 1 d . . . . .
P1 P 0.37392(8) 0.65107(9) 0.31450(6) 0.0077(3) Uani 1 1 d . . . . .
N6 N 0.1576(3) 0.4399(3) 0.2564(2) 0.0107(9) Uani 1 1 d . . . . .
N4 N 0.6790(3) 0.6277(3) 0.3310(2) 0.0110(9) Uani 1 1 d . . . . .
O1 O 0.4085(3) 0.5123(3) 0.4569(2) 0.0250(10) Uani 1 1 d . . . . .
N1 N 0.4665(3) 0.6558(3) 0.2886(2) 0.0108(9) Uani 1 1 d . . . . .
H1 H 0.476954 0.708498 0.278339 0.013 Uiso 1 1 d R . . . .
N3 N 0.3417(3) 0.5523(3) 0.30202(19) 0.0096(9) Uani 1 1 d . . . . .
H3 H 0.366929 0.531367 0.270761 0.012 Uiso 1 1 d R . . . .
N5 N 0.4317(3) 0.7713(3) 0.5225(2) 0.0136(10) Uani 1 1 d . . . . .
N2 N 0.3771(3) 0.6539(3) 0.3883(2) 0.0098(9) Uani 1 1 d . . . . .
H2 H 0.328969 0.640941 0.402298 0.012 Uiso 1 1 d R . . . .
C1 C 0.5360(3) 0.6214(3) 0.3168(2) 0.0090(10) Uani 1 1 d . . . . .
C12 C 0.2349(3) 0.4661(4) 0.2614(2) 0.0106(11) Uani 1 1 d . . . . .
H12 H 0.274776 0.439341 0.237384 0.013 Uiso 1 1 calc R . . . .
C13 C 0.1020(3) 0.4796(4) 0.2899(2) 0.0112(11) Uani 1 1 d . . . . .
H13 H 0.047022 0.462694 0.286318 0.013 Uiso 1 1 calc R . . . .
C2 C 0.6105(3) 0.6581(3) 0.3064(2) 0.0090(10) Uani 1 1 d . . . . .
H2A H 0.613584 0.706189 0.281044 0.011 Uiso 1 1 calc R . . . .
C11 C 0.2589(3) 0.5296(3) 0.2995(2) 0.0102(10) Uani 1 1 d . . . . .
C14 C 0.1209(3) 0.5438(4) 0.3294(3) 0.0137(11) Uani 1 1 d . . . . .
H14 H 0.079593 0.570009 0.352400 0.016 Uiso 1 1 calc R . . . .
C15 C 0.2010(3) 0.5696(4) 0.3352(2) 0.0130(11) Uani 1 1 d . . . . .
H15 H 0.215816 0.612910 0.362487 0.016 Uiso 1 1 calc R . . . .
N7 N 0.3424(3) 0.3878(3) 0.4716(2) 0.0214(11) Uani 1 1 d . . . . .
C6 C 0.4092(3) 0.7202(4) 0.4225(2) 0.0112(11) Uani 1 1 d . . . . .
C5 C 0.5309(3) 0.5511(4) 0.3541(2) 0.0119(11) Uani 1 1 d . . . . .
H5 H 0.480679 0.523457 0.361056 0.014 Uiso 1 1 calc R . . . .
C4 C 0.6009(3) 0.5229(4) 0.3805(2) 0.0118(11) Uani 1 1 d . . . . .
H4 H 0.599002 0.476570 0.407534 0.014 Uiso 1 1 calc R . . . .
C9 C 0.4785(4) 0.8510(4) 0.4387(3) 0.0207(13) Uani 1 1 d . . . . .
H9 H 0.506142 0.899512 0.424000 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6734(3) 0.5612(4) 0.3681(2) 0.0118(11) Uani 1 1 d . . . . .
H3A H 0.721115 0.540074 0.386373 0.014 Uiso 1 1 calc R . . . .
C7 C 0.4020(3) 0.7141(4) 0.4845(2) 0.0120(11) Uani 1 1 d . . . . .
H7 H 0.374465 0.666367 0.500554 0.014 Uiso 1 1 calc R . . . .
C8 C 0.4690(4) 0.8394(4) 0.4996(3) 0.0199(13) Uani 1 1 d . . . . .
H8 H 0.489703 0.881174 0.526065 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4475(4) 0.7916(4) 0.3997(2) 0.0174(12) Uani 1 1 d . . . . .
H10 H 0.452306 0.799414 0.357826 0.021 Uiso 1 1 calc R . . . .
C16 C 0.4047(4) 0.4386(4) 0.4765(3) 0.0206(13) Uani 1 1 d . . . . .
H16 H 0.450980 0.417395 0.496706 0.025 Uiso 1 1 calc R . . . .
C17 C 0.2691(5) 0.4188(5) 0.4406(3) 0.0318(17) Uani 1 1 d . . . . .
H17A H 0.238056 0.369692 0.425316 0.038 Uiso 1 1 calc R . . . .
H17B H 0.285397 0.453862 0.406053 0.038 Uiso 1 1 calc R . . . .
C20 C 0.3335(4) 0.2317(4) 0.4584(3) 0.0308(16) Uani 1 1 d . . . . .
H20A H 0.379680 0.231907 0.430991 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.283176 0.236436 0.435608 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.333270 0.178656 0.481164 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.3404(5) 0.3057(4) 0.5008(3) 0.0311(17) Uani 1 1 d . . . . .
H19A H 0.293975 0.304348 0.528596 0.037 Uiso 1 1 calc R . . . .
H19B H 0.390364 0.299042 0.524662 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2148(5) 0.4714(6) 0.4818(4) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.166290 0.489186 0.459994 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.244383 0.521532 0.495487 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.198873 0.437026 0.516274 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu2 2.6813(9) . ?
I2 Cu3 2.7600(9) . ?
I2 Cu1 2.6505(9) . ?
I1 Cu3 2.6749(9) . ?
I1 Cu1 2.5779(9) . ?
I3 Cu2 2.6396(9) . ?
I3 Cu3 2.6875(9) . ?
Cu2 Cu3 2.6445(12) . ?
Cu2 Cu1 2.7517(12) . ?
Cu2 S1 2.3948(14) . ?
Cu2 N4 2.058(5) 6_556 ?
Cu3 Cu1 2.6769(11) . ?
Cu3 N5 2.062(5) 8_575 ?
Cu1 S1 2.5045(16) . ?
Cu1 N6 2.047(5) 7_665 ?
S1 P1 1.9568(19) . ?
P1 N1 1.639(5) . ?
P1 N3 1.670(5) . ?
P1 N2 1.657(5) . ?
N6 C12 1.347(7) . ?
N6 C13 1.343(7) . ?
N4 C2 1.348(7) . ?
N4 C3 1.343(7) . ?
O1 C16 1.245(7) . ?
N1 H1 0.8799 . ?
N1 C1 1.418(7) . ?
N3 H3 0.8799 . ?
N3 C11 1.416(7) . ?
N5 C7 1.334(7) . ?
N5 C8 1.342(8) . ?
N2 H2 0.8801 . ?
N2 C6 1.401(7) . ?
C1 C2 1.381(8) . ?
C1 C5 1.393(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C2 H2A 0.9500 . ?
C11 C15 1.398(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(8) . ?
C15 H15 0.9500 . ?
N7 C16 1.310(8) . ?
N7 C17 1.479(9) . ?
N7 C19 1.452(8) . ?
C6 C7 1.400(7) . ?
C6 C10 1.390(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(8) . ?
C9 C10 1.382(8) . ?
C3 H3A 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.510(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Cu2 I2 Cu3 58.14(3) . . ?
Cu1 I2 Cu2 62.14(3) . . ?
Cu1 I2 Cu3 59.27(3) . . ?
Cu1 I1 Cu3 61.24(3) . . ?
Cu2 I3 Cu3 59.52(3) . . ?
I2 Cu2 Cu1 58.38(3) . . ?
I3 Cu2 I2 118.86(3) . . ?
I3 Cu2 Cu3 61.14(3) . . ?
I3 Cu2 Cu1 107.72(3) . . ?
Cu3 Cu2 I2 62.42(3) . . ?
Cu3 Cu2 Cu1 59.44(3) . . ?
S1 Cu2 I2 103.51(4) . . ?
S1 Cu2 I3 116.86(4) . . ?
S1 Cu2 Cu3 111.08(5) . . ?
S1 Cu2 Cu1 57.74(4) . . ?
N4 Cu2 I2 100.51(13) 6_556 . ?
N4 Cu2 I3 103.62(13) 6_556 . ?
N4 Cu2 Cu3 135.88(13) 6_556 . ?
N4 Cu2 Cu1 148.00(14) 6_556 . ?
N4 Cu2 S1 112.50(13) 6_556 . ?
I1 Cu3 I2 109.45(3) . . ?
I1 Cu3 I3 110.80(3) . . ?
I1 Cu3 Cu1 57.59(3) . . ?
I3 Cu3 I2 114.48(3) . . ?
Cu2 Cu3 I2 59.44(3) . . ?
Cu2 Cu3 I1 109.72(3) . . ?
Cu2 Cu3 I3 59.34(3) . . ?
Cu2 Cu3 Cu1 62.27(3) . . ?
Cu1 Cu3 I2 58.33(3) . . ?
Cu1 Cu3 I3 108.53(3) . . ?
N5 Cu3 I2 103.71(14) 8_575 . ?
N5 Cu3 I1 116.53(14) 8_575 . ?
N5 Cu3 I3 101.69(14) 8_575 . ?
N5 Cu3 Cu2 133.74(15) 8_575 . ?
N5 Cu3 Cu1 149.21(14) 8_575 . ?
I2 Cu1 Cu2 59.48(3) . . ?
I2 Cu1 Cu3 62.40(3) . . ?
I1 Cu1 I2 116.14(3) . . ?
I1 Cu1 Cu2 109.37(3) . . ?
I1 Cu1 Cu3 61.16(3) . . ?
Cu3 Cu1 Cu2 58.29(3) . . ?
S1 Cu1 I2 101.41(4) . . ?
S1 Cu1 I1 121.14(4) . . ?
S1 Cu1 Cu2 53.96(4) . . ?
S1 Cu1 Cu3 106.67(4) . . ?
N6 Cu1 I2 107.28(13) 7_665 . ?
N6 Cu1 I1 116.02(13) 7_665 . ?
N6 Cu1 Cu2 133.10(13) 7_665 . ?
N6 Cu1 Cu3 160.49(13) 7_665 . ?
N6 Cu1 S1 91.30(13) 7_665 . ?
Cu2 S1 Cu1 68.30(4) . . ?
P1 S1 Cu2 100.16(7) . . ?
P1 S1 Cu1 115.43(7) . . ?
N1 P1 S1 112.43(18) . . ?
N1 P1 N3 106.3(2) . . ?
N1 P1 N2 108.8(2) . . ?
N3 P1 S1 114.48(17) . . ?
N2 P1 S1 112.35(18) . . ?
N2 P1 N3 101.7(2) . . ?
C12 N6 Cu1 120.4(4) . 7_655 ?
C13 N6 Cu1 121.9(4) . 7_655 ?
C13 N6 C12 117.4(5) . . ?
C2 N4 Cu2 121.2(4) . 6_656 ?
C3 N4 Cu2 120.3(4) . 6_656 ?
C3 N4 C2 118.2(5) . . ?
P1 N1 H1 108.6 . . ?
C1 N1 P1 125.5(4) . . ?
C1 N1 H1 108.6 . . ?
P1 N3 H3 109.4 . . ?
C11 N3 P1 123.4(4) . . ?
C11 N3 H3 109.4 . . ?
C7 N5 Cu3 120.3(4) . 8_576 ?
C7 N5 C8 117.9(5) . . ?
C8 N5 Cu3 121.4(4) . 8_576 ?
P1 N2 H2 108.7 . . ?
C6 N2 P1 125.4(4) . . ?
C6 N2 H2 108.7 . . ?
C2 C1 N1 119.2(5) . . ?
C2 C1 C5 119.3(5) . . ?
C5 C1 N1 121.6(5) . . ?
N6 C12 H12 118.4 . . ?
N6 C12 C11 123.3(5) . . ?
C11 C12 H12 118.4 . . ?
N6 C13 H13 118.4 . . ?
N6 C13 C14 123.1(5) . . ?
C14 C13 H13 118.4 . . ?
N4 C2 C1 122.1(5) . . ?
N4 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C12 C11 N3 119.2(5) . . ?
C12 C11 C15 119.1(5) . . ?
C15 C11 N3 121.7(5) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C11 C15 H15 121.1 . . ?
C14 C15 C11 117.8(5) . . ?
C14 C15 H15 121.1 . . ?
C16 N7 C17 118.8(6) . . ?
C16 N7 C19 121.7(6) . . ?
C19 N7 C17 119.2(6) . . ?
C7 C6 N2 117.5(5) . . ?
C10 C6 N2 125.1(5) . . ?
C10 C6 C7 117.4(5) . . ?
C1 C5 H5 121.1 . . ?
C4 C5 C1 117.8(5) . . ?
C4 C5 H5 121.1 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.5(6) . . ?
N4 C3 C4 122.1(5) . . ?
N4 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
N5 C7 C6 123.8(5) . . ?
N5 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N5 C8 C9 122.3(6) . . ?
N5 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C6 C10 H10 120.5 . . ?
C9 C10 C6 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
O1 C16 N7 125.5(6) . . ?
O1 C16 H16 117.3 . . ?
N7 C16 H16 117.3 . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.0(6) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N7 C19 C20 114.1(6) . . ?
N7 C19 H19A 108.7 . . ?
N7 C19 H19B 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.088 0.130 0.814 15.6 4.4 ?
2 -0.088 0.370 0.314 15.6 0.0 ?
3 0.088 0.630 0.686 15.6 2.3 ?
4 0.088 0.870 0.186 15.6 0.0 ?
5 0.412 0.130 0.686 15.6 0.0 ?
6 0.412 0.370 0.186 15.6 1.7 ?
7 0.588 0.630 0.814 15.6 0.0 ?
8 0.588 0.870 0.314 15.6 1.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_29466
_database_code_depnum_ccdc_archive 'CCDC 2039869'
loop_
_audit_author_name
_audit_author_address
'Yunfang Zhao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        2-100K
_chemical_formula_moiety         'C15 H15 Cu3 I3 N6 P S, C3 H7 N O'
_chemical_formula_sum            'C18 H22 Cu3 I3 N7 O P S'
_chemical_formula_weight         986.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P S I Cu'
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'
P P 0.2955 0.4335 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.55536(19)
_cell_length_b                   15.68341(18)
_cell_length_c                   21.7743(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5653.58(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11249
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.5560
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.819
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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   -116.00 -17.00   1.00    1.50    --  -41.33 -38.00   0.00   99
  2  ω     -1.00  24.00   1.00    1.50    --  -41.33  38.00-180.00   25
  3  ω    -66.00 -33.00   1.00    1.50    --  -41.33  38.00-180.00   33
  4  ω     39.00  94.00   1.00    1.50    --   41.33-125.00-180.00   55
  5  ω     40.00  92.00   1.00    1.50    --   41.33-125.00  60.00   52
  6  ω     60.00 135.00   1.00    6.00    --  105.86 -77.00-150.00   75
  7  ω     96.00 172.00   1.00    6.00    --  105.86 125.00 -60.00   76
  8  ω     40.00 122.00   1.00    6.00    --  105.86 -45.00  30.00   82
  9  ω     30.00 131.00   1.00    6.00    --  105.86 -30.00-150.00  101
 10  ω     74.00 121.00   1.00    6.00    --  105.86 -45.00 -60.00   47
 11  ω    149.00 176.00   1.00    6.00    --  105.86  77.00   0.00   27
 12  ω    103.00 129.00   1.00    6.00    --  105.86  77.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0898559000
_diffrn_orient_matrix_UB_12      -0.0189686000
_diffrn_orient_matrix_UB_13      -0.0125198000
_diffrn_orient_matrix_UB_21      0.0090543000
_diffrn_orient_matrix_UB_22      0.0359370000
_diffrn_orient_matrix_UB_23      -0.0654640000
_diffrn_orient_matrix_UB_31      0.0225653000
_diffrn_orient_matrix_UB_32      -0.0894404000
_diffrn_orient_matrix_UB_33      -0.0236431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5269
_reflns_number_total             5632
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.089
_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)+(0.0309P)²+2.1288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N2(H2), C15(H15), C3(H3A), C4(H4), C5(H5), C11(H11), C8(H8),
 C14(H14), C10(H10), C9(H9), C6(H6), C2(H2A), C13(H13), C16(H16)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.40611(2) 0.56123(2) 0.13714(2) 0.00986(6) Uani 1 1 d . . . . .
I1 I 0.26648(2) 0.80656(2) 0.11543(2) 0.01058(6) Uani 1 1 d . . . . .
I3 I 0.52319(2) 0.80791(2) 0.18869(2) 0.01070(6) Uani 1 1 d . . . . .
Cu1 Cu 0.36956(3) 0.81970(3) 0.20730(2) 0.01343(10) Uani 1 1 d . . . . .
Cu2 Cu 0.29627(3) 0.66503(3) 0.18116(2) 0.01086(10) Uani 1 1 d . . . . .
Cu3 Cu 0.41740(3) 0.72835(3) 0.11463(2) 0.01242(10) Uani 1 1 d . . . . .
P1 P 0.38361(5) 0.62689(5) 0.31705(3) 0.00741(14) Uani 1 1 d . . . . .
S1 S 0.31277(4) 0.71505(5) 0.28163(3) 0.00979(14) Uani 1 1 d . . . . .
N5 N 0.33701(16) 0.92067(17) 0.26085(13) 0.0113(5) Uani 1 1 d . . . . .
N4 N 0.68835(16) 0.60409(17) 0.33282(12) 0.0097(5) Uani 1 1 d . . . . .
O1 O 0.3456(2) 0.49950(18) 0.46161(13) 0.0292(6) Uani 1 1 d . . . . .
N1 N 0.39148(16) 0.63595(17) 0.39198(12) 0.0103(5) Uani 1 1 d . . . . .
H1 H 0.371859 0.595133 0.413725 0.012 Uiso 1 1 calc R . . . .
N6 N 0.44930(16) 0.73473(18) 0.02399(13) 0.0121(5) Uani 1 1 d . . . . .
N3 N 0.35028(16) 0.52740(17) 0.30783(13) 0.0104(5) Uani 1 1 d . . . . .
H3 H 0.385274 0.487348 0.303345 0.012 Uiso 1 1 calc R . . . .
N2 N 0.47546(16) 0.62737(18) 0.28843(12) 0.0101(5) Uani 1 1 d . . . . .
H2 H 0.481911 0.648475 0.252308 0.012 Uiso 1 1 calc R . . . .
C15 C 0.41751(19) 0.7949(2) -0.01216(15) 0.0106(6) Uani 1 1 d . . . . .
H15 H 0.387474 0.838155 0.006058 0.013 Uiso 1 1 calc R . . . .
C7 C 0.54442(19) 0.59570(19) 0.31876(14) 0.0080(6) Uani 1 1 d . . . . .
C12 C 0.26764(18) 0.5055(2) 0.30700(15) 0.0095(6) Uani 1 1 d . . . . .
C3 C 0.25949(19) 0.94477(19) 0.26471(15) 0.0104(6) Uani 1 1 d . . . . .
H3A H 0.222194 0.920072 0.238178 0.012 Uiso 1 1 calc R . . . .
C4 C 0.39060(19) 0.9584(2) 0.29858(16) 0.0133(6) Uani 1 1 d . . . . .
H4 H 0.444762 0.943234 0.295466 0.016 Uiso 1 1 calc R . . . .
C5 C 0.3686(2) 1.0185(2) 0.34167(16) 0.0148(6) Uani 1 1 d . . . . .
H5 H 0.407313 1.042999 0.367086 0.018 Uiso 1 1 calc R . . . .
C1 C 0.42713(19) 0.7038(2) 0.42381(15) 0.0098(6) Uani 1 1 d . . . . .
C11 C 0.5399(2) 0.5314(2) 0.36287(16) 0.0118(6) Uani 1 1 d . . . . .
H11 H 0.490716 0.505890 0.372397 0.014 Uiso 1 1 calc R . . . .
C8 C 0.62055(19) 0.6302(2) 0.30484(15) 0.0100(6) Uani 1 1 d . . . . .
H8 H 0.624068 0.672638 0.275140 0.012 Uiso 1 1 calc R . . . .
N7 N 0.2952(2) 0.3652(2) 0.45674(14) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.4930(2) 0.6723(2) -0.00313(16) 0.0150(6) Uani 1 1 d . . . . .
H14 H 0.515665 0.630113 0.021443 0.018 Uiso 1 1 calc R . . . .
C10 C 0.6101(2) 0.5063(2) 0.39205(16) 0.0140(6) Uani 1 1 d . . . . .
H10 H 0.608303 0.464472 0.422277 0.017 Uiso 1 1 calc R . . . .
C9 C 0.6831(2) 0.5436(2) 0.37629(16) 0.0133(6) Uani 1 1 d . . . . .
H9 H 0.729844 0.526245 0.396417 0.016 Uiso 1 1 calc R . . . .
C6 C 0.2884(2) 1.0421(2) 0.34674(16) 0.0138(6) Uani 1 1 d . . . . .
H6 H 0.272221 1.081660 0.376108 0.017 Uiso 1 1 calc R . . . .
C2 C 0.4714(2) 0.7693(2) 0.39659(15) 0.0139(6) Uani 1 1 d . . . . .
H2A H 0.478098 0.771668 0.354223 0.017 Uiso 1 1 calc R . . . .
C13 C 0.5053(2) 0.6687(2) -0.06530(16) 0.0167(7) Uani 1 1 d . . . . .
H13 H 0.536158 0.625030 -0.082095 0.020 Uiso 1 1 calc R . . . .
C16 C 0.3534(3) 0.4225(3) 0.45140(17) 0.0231(8) Uani 1 1 d . . . . .
H16 H 0.404026 0.403400 0.439009 0.028 Uiso 1 1 calc R . . . .
C17 C 0.3079(3) 0.2756(2) 0.4431(2) 0.0298(9) Uani 1 1 d . . . . .
H17A H 0.275004 0.259417 0.408759 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.293414 0.241964 0.478254 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.363764 0.266263 0.433352 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.2148(3) 0.3904(3) 0.4772(2) 0.0302(9) Uani 1 1 d . . . . .
H18A H 0.202924 0.363208 0.515682 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.175584 0.373422 0.447145 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.212987 0.451166 0.482346 0.045 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu2 2.6222(5) . ?
I2 Cu3 2.6729(5) . ?
I1 Cu1 2.6376(5) . ?
I1 Cu2 2.6869(5) . ?
I1 Cu3 2.7834(5) . ?
I3 Cu1 2.5820(5) . ?
I3 Cu3 2.6880(5) . ?
Cu1 Cu2 2.7714(7) . ?
Cu1 Cu3 2.5984(7) . ?
Cu1 S1 2.4894(9) . ?
Cu1 N5 2.039(3) . ?
Cu2 Cu3 2.6657(7) . ?
Cu2 S1 2.3400(9) . ?
Cu2 N4 2.049(3) 6_556 ?
Cu3 N6 2.046(3) . ?
P1 S1 1.9703(11) . ?
P1 N1 1.643(3) . ?
P1 N3 1.667(3) . ?
P1 N2 1.643(3) . ?
N5 C3 1.341(4) . ?
N5 C4 1.346(4) . ?
N4 C8 1.341(4) . ?
N4 C9 1.343(4) . ?
O1 C16 1.234(5) . ?
N1 C1 1.401(4) . ?
N6 C15 1.337(4) . ?
N6 C14 1.353(4) . ?
N3 C12 1.411(4) . ?
N2 C7 1.409(4) . ?
C15 C1 1.403(4) 8_575 ?
C7 C11 1.395(4) . ?
C7 C8 1.405(4) . ?
C12 C3 1.399(4) 7_655 ?
C12 C6 1.393(5) 7_655 ?
C4 C5 1.380(5) . ?
C5 C6 1.382(5) . ?
C1 C2 1.393(5) . ?
C11 C10 1.381(5) . ?
N7 C16 1.323(5) . ?
N7 C17 1.451(5) . ?
N7 C18 1.458(5) . ?
C14 C13 1.370(5) . ?
C10 C9 1.387(5) . ?
C2 C13 1.396(5) 8_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I2 Cu3 60.444(15) . . ?
Cu1 I1 Cu2 62.724(15) . . ?
Cu1 I1 Cu3 57.207(15) . . ?
Cu2 I1 Cu3 58.294(14) . . ?
Cu1 I3 Cu3 59.044(15) . . ?
I1 Cu1 Cu2 59.508(15) . . ?
I3 Cu1 I1 120.84(2) . . ?
I3 Cu1 Cu2 109.651(19) . . ?
I3 Cu1 Cu3 62.512(16) . . ?
Cu3 Cu1 I1 64.220(16) . . ?
Cu3 Cu1 Cu2 59.422(18) . . ?
S1 Cu1 I1 101.37(2) . . ?
S1 Cu1 I3 115.27(3) . . ?
S1 Cu1 Cu2 52.49(2) . . ?
S1 Cu1 Cu3 104.86(3) . . ?
N5 Cu1 I1 108.87(8) . . ?
N5 Cu1 I3 113.94(8) . . ?
N5 Cu1 Cu2 132.96(8) . . ?
N5 Cu1 Cu3 162.34(8) . . ?
N5 Cu1 S1 92.32(8) . . ?
I2 Cu2 I1 116.451(18) . . ?
I2 Cu2 Cu1 108.353(19) . . ?
I2 Cu2 Cu3 60.719(15) . . ?
I1 Cu2 Cu1 57.768(15) . . ?
Cu3 Cu2 I1 62.666(15) . . ?
Cu3 Cu2 Cu1 57.058(17) . . ?
S1 Cu2 I2 117.97(3) . . ?
S1 Cu2 I1 104.03(3) . . ?
S1 Cu2 Cu1 57.55(2) . . ?
S1 Cu2 Cu3 107.18(3) . . ?
N4 Cu2 I2 105.12(8) 6_556 . ?
N4 Cu2 I1 98.40(8) 6_556 . ?
N4 Cu2 Cu1 145.14(8) 6_556 . ?
N4 Cu2 Cu3 138.50(8) 6_556 . ?
N4 Cu2 S1 113.40(8) 6_556 . ?
I2 Cu3 I1 111.611(18) . . ?
I2 Cu3 I3 112.999(18) . . ?
I3 Cu3 I1 112.118(18) . . ?
Cu1 Cu3 I2 112.15(2) . . ?
Cu1 Cu3 I1 58.573(15) . . ?
Cu1 Cu3 I3 58.444(15) . . ?
Cu1 Cu3 Cu2 63.520(19) . . ?
Cu2 Cu3 I2 58.836(15) . . ?
Cu2 Cu3 I1 59.040(15) . . ?
Cu2 Cu3 I3 109.69(2) . . ?
N6 Cu3 I2 104.06(8) . . ?
N6 Cu3 I1 102.49(8) . . ?
N6 Cu3 I3 112.82(8) . . ?
N6 Cu3 Cu1 143.22(8) . . ?
N6 Cu3 Cu2 137.46(8) . . ?
N1 P1 S1 112.04(11) . . ?
N1 P1 N3 103.11(14) . . ?
N1 P1 N2 107.63(14) . . ?
N3 P1 S1 114.37(10) . . ?
N2 P1 S1 113.52(11) . . ?
N2 P1 N3 105.35(14) . . ?
Cu2 S1 Cu1 69.96(3) . . ?
P1 S1 Cu1 119.49(4) . . ?
P1 S1 Cu2 101.55(4) . . ?
C3 N5 Cu1 120.5(2) . . ?
C3 N5 C4 118.0(3) . . ?
C4 N5 Cu1 121.1(2) . . ?
C8 N4 Cu2 121.3(2) . 6_656 ?
C9 N4 Cu2 119.4(2) . 6_656 ?
C9 N4 C8 118.8(3) . . ?
C1 N1 P1 126.2(2) . . ?
C15 N6 Cu3 120.1(2) . . ?
C15 N6 C14 117.7(3) . . ?
C14 N6 Cu3 121.6(2) . . ?
C12 N3 P1 123.4(2) . . ?
C7 N2 P1 124.8(2) . . ?
N6 C15 C1 123.4(3) . 8_575 ?
C11 C7 N2 122.3(3) . . ?
C11 C7 C8 118.4(3) . . ?
C8 C7 N2 119.3(3) . . ?
C3 C12 N3 119.0(3) 7_655 . ?
C6 C12 N3 122.6(3) 7_655 . ?
C6 C12 C3 118.4(3) 7_655 7_655 ?
N5 C3 C12 122.7(3) . 7_665 ?
N5 C4 C5 122.8(3) . . ?
C6 C5 C4 119.4(3) . . ?
N1 C1 C15 117.0(3) . 8_576 ?
C2 C1 N1 124.8(3) . . ?
C2 C1 C15 118.2(3) . 8_576 ?
C10 C11 C7 118.5(3) . . ?
N4 C8 C7 122.4(3) . . ?
C16 N7 C17 122.3(4) . . ?
C16 N7 C18 120.5(3) . . ?
C17 N7 C18 117.2(3) . . ?
N6 C14 C13 122.7(3) . . ?
C11 C10 C9 120.0(3) . . ?
N4 C9 C10 121.9(3) . . ?
C5 C6 C12 118.7(3) . 7_665 ?
C1 C2 C13 118.1(3) . 8_576 ?
C14 C13 C2 120.0(3) . 8_575 ?
O1 C16 N7 124.9(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.100 0.638 0.683 7.2 2.0 ?
2 0.100 0.862 0.183 7.2 0.0 ?
3 0.161 0.590 0.500 15.7 0.0 ?
4 0.161 0.910 0.000 15.7 1.6 ?
5 0.339 0.090 0.500 15.7 1.6 ?
6 0.339 0.410 0.000 15.7 0.0 ?
7 0.400 0.137 0.683 7.2 0.0 ?
8 0.400 0.363 0.183 7.2 1.1 ?
9 0.600 0.638 0.817 7.2 0.0 ?
10 0.600 0.862 0.317 7.2 0.8 ?
11 0.661 0.590 -0.000 15.7 1.6 ?
12 0.661 0.910 0.500 15.7 0.0 ?
13 0.839 0.090 -0.000 15.7 0.0 ?
14 0.839 0.410 0.500 15.7 1.5 ?
15 0.900 0.137 0.817 7.2 3.0 ?
16 0.900 0.363 0.317 7.2 0.0 ?

_olex2_date_sample_data_collection 2019-04-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.687
####################################################################### 
# 
# 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_a-298k
_database_code_depnum_ccdc_archive 'CCDC 2039868'
loop_
_audit_author_name
_audit_author_address
'Yunfang Zhao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        1-298K
_chemical_formula_moiety         'C15 H15 Cu3 I3 N6 P S, C5 H11 N O'
_chemical_formula_sum            'C20 H26 Cu3 I3 N7 O P S'
_chemical_formula_weight         1014.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P S I Cu'
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'
P P 0.2955 0.4335 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6113(3)
_cell_length_b                   15.9932(4)
_cell_length_c                   22.5054(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5979.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      71.8100
_cell_measurement_theta_min      4.2710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.398
_diffrn_reflns_theta_min         3.928
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  39.00   1.00    4.50    --  -41.20  19.00 120.00  121
  2  ω    -92.00  -2.00   1.00    4.50    --  -41.20 125.00 -30.00   90
  3  ω     94.00 177.00   1.00   25.00    --  103.36 125.00-150.00   83
  4  ω     31.00 130.00   1.00   25.00    --  103.36 -61.00-120.00   99
  5  ω     34.00 103.00   1.00   25.00    --  103.36-125.00  60.00   69
  6  ω    109.00 159.00   1.00   25.00    --  103.36  45.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0149306000
_diffrn_orient_matrix_UB_12      0.0929573000
_diffrn_orient_matrix_UB_13      -0.0144155000
_diffrn_orient_matrix_UB_21      -0.0801290000
_diffrn_orient_matrix_UB_22      -0.0035461000
_diffrn_orient_matrix_UB_23      0.0343789000
_diffrn_orient_matrix_UB_31      0.0441830000
_diffrn_orient_matrix_UB_32      0.0250288000
_diffrn_orient_matrix_UB_33      0.0574311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4902
_reflns_number_total             5823
_reflns_odcompleteness_completeness 99.90
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.039
_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)+(0.0383P)²+7.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0821
_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.a Riding coordinates:
 N1(H1), N3(H3), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2a), C5(H5), C7(H7), C15(H15), C3(H3a), C13(H13), C4(H4),
 C14(H14), C10(H10), C8(H8), C9(H9), C16(H16)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C18(H18a,H18b,H18c)
;
_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
I3 I 0.60424(2) 0.42141(2) 0.85532(2) 0.03610(9) Uani 1 1 d . . . . .
I2 I 0.73607(2) 0.17204(2) 0.88073(2) 0.03899(9) Uani 1 1 d . . . . .
I1 I 0.48216(2) 0.18105(2) 0.82005(2) 0.04172(10) Uani 1 1 d . . . . .
Cu2 Cu 0.71314(5) 0.31287(5) 0.81699(4) 0.04103(19) Uani 1 1 d . . . . .
Cu1 Cu 0.63162(5) 0.16305(6) 0.79181(4) 0.0486(2) Uani 1 1 d . . . . .
Cu3 Cu 0.59263(6) 0.25964(6) 0.88729(3) 0.0491(2) Uani 1 1 d . . . . .
S1 S 0.69485(7) 0.26152(8) 0.71771(5) 0.0327(2) Uani 1 1 d . . . . .
P1 P 0.62586(7) 0.34944(8) 0.68455(5) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.5334(2) 0.3453(3) 0.71054(17) 0.0322(8) Uani 1 1 d . . . . .
H1 H 0.523101 0.294472 0.720403 0.039 Uiso 1 1 d R . . . .
N4 N 0.3219(2) 0.3723(3) 0.67032(19) 0.0343(9) Uani 1 1 d . . . . .
N3 N 0.6580(2) 0.4466(3) 0.69700(18) 0.0311(8) Uani 1 1 d . . . . .
H3 H 0.633787 0.466362 0.727716 0.037 Uiso 1 1 d R . . . .
N6 N 0.8398(3) 0.5607(3) 0.74125(19) 0.0355(9) Uani 1 1 d . . . . .
N2 N 0.6208(3) 0.3469(3) 0.61126(17) 0.0328(9) Uani 1 1 d . . . . .
H2 H 0.667010 0.360874 0.597156 0.039 Uiso 1 1 d R . . . .
N5 N 0.5686(3) 0.2319(3) 0.47739(19) 0.0439(11) Uani 1 1 d . . . . .
C1 C 0.4642(3) 0.3793(3) 0.6832(2) 0.0300(9) Uani 1 1 d . . . . .
C11 C 0.7402(3) 0.4696(3) 0.69916(19) 0.0291(9) Uani 1 1 d . . . . .
C12 C 0.7633(3) 0.5344(3) 0.7365(2) 0.0321(10) Uani 1 1 d . . . . .
H12 H 0.723222 0.561326 0.759675 0.038 Uiso 1 1 calc R . . . .
O1 O 0.5967(4) 0.4896(3) 0.5440(3) 0.0802(17) Uani 1 1 d . . . . .
C2 C 0.3903(3) 0.3427(3) 0.6939(2) 0.0303(10) Uani 1 1 d . . . . .
H2A H 0.387891 0.294824 0.718756 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4685(3) 0.4483(3) 0.6464(2) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.518402 0.475201 0.638666 0.040 Uiso 1 1 calc R . . . .
C7 C 0.5982(3) 0.2880(4) 0.5152(2) 0.0369(11) Uani 1 1 d . . . . .
H7 H 0.626670 0.334509 0.499415 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5898(3) 0.2822(3) 0.5767(2) 0.0338(10) Uani 1 1 d . . . . .
C15 C 0.7985(3) 0.4305(4) 0.6650(2) 0.0384(11) Uani 1 1 d . . . . .
H15 H 0.784744 0.386520 0.638564 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3261(3) 0.4385(3) 0.6340(2) 0.0385(11) Uani 1 1 d . . . . .
H3A H 0.278064 0.459551 0.616593 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8952(3) 0.5212(4) 0.7086(3) 0.0409(12) Uani 1 1 d . . . . .
H13 H 0.949689 0.538472 0.711971 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3983(3) 0.4769(4) 0.6211(3) 0.0404(12) Uani 1 1 d . . . . .
H4 H 0.399584 0.523333 0.594797 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8773(3) 0.4573(4) 0.6706(3) 0.0432(13) Uani 1 1 d . . . . .
H14 H 0.918815 0.431390 0.648089 0.052 Uiso 1 1 calc R . . . .
N7 N 0.6623(4) 0.6106(4) 0.5273(3) 0.0667(16) Uani 1 1 d . . . . .
C10 C 0.5512(4) 0.2123(4) 0.5991(2) 0.0492(14) Uani 1 1 d . . . . .
H10 H 0.546054 0.204416 0.640804 0.059 Uiso 1 1 calc R . . . .
C8 C 0.5308(5) 0.1653(4) 0.4998(3) 0.0569(17) Uani 1 1 d . . . . .
H8 H 0.510324 0.124199 0.473246 0.068 Uiso 1 1 calc R . . . .
C9 C 0.5204(5) 0.1541(5) 0.5599(3) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.492225 0.106599 0.574342 0.078 Uiso 1 1 calc R . . . .
C16 C 0.5987(5) 0.5614(4) 0.5249(3) 0.0602(17) Uani 1 1 d . . . . .
H16 H 0.551245 0.582963 0.507063 0.072 Uiso 1 1 calc R . . . .
C20 C 0.6684(6) 0.7626(5) 0.5427(4) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.668070 0.815869 0.521209 0.129 Uiso 1 1 calc GR . . . .
H20B H 0.718743 0.757271 0.565067 0.129 Uiso 1 1 calc GR . . . .
H20C H 0.622720 0.760819 0.570256 0.129 Uiso 1 1 calc GR . . . .
C17 C 0.7363(7) 0.5799(7) 0.5577(4) 0.096(3) Uani 1 1 d . . . . .
H17A H 0.720837 0.547112 0.593228 0.115 Uiso 1 1 calc R . . . .
H17B H 0.768684 0.628302 0.571166 0.115 Uiso 1 1 calc R . . . .
C19 C 0.6617(7) 0.6927(5) 0.4997(4) 0.091(3) Uani 1 1 d . . . . .
H19A H 0.611172 0.699223 0.476910 0.110 Uiso 1 1 calc R . . . .
H19B H 0.707064 0.696196 0.471304 0.110 Uiso 1 1 calc R . . . .
C18 C 0.7866(8) 0.5262(10) 0.5173(5) 0.134(5) Uani 1 1 d . . . . .
H18A H 0.792978 0.554166 0.478833 0.201 Uiso 1 1 calc GR . . . .
H18B H 0.759902 0.472156 0.511452 0.201 Uiso 1 1 calc GR . . . .
H18C H 0.839653 0.517231 0.535231 0.201 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu2 2.6514(9) . ?
I3 Cu3 2.6923(10) . ?
I2 Cu2 2.6975(9) . ?
I2 Cu1 2.6524(9) . ?
I2 Cu3 2.7681(10) . ?
I1 Cu1 2.5790(9) . ?
I1 Cu3 2.6901(10) . ?
Cu2 Cu1 2.8100(13) . ?
Cu2 Cu3 2.6898(12) . ?
Cu2 S1 2.3997(14) . ?
Cu2 N4 2.061(4) 6_657 ?
Cu1 Cu3 2.7245(12) . ?
Cu1 S1 2.5229(16) . ?
Cu1 N6 2.050(4) 7_755 ?
Cu3 N5 2.071(4) 8_566 ?
S1 P1 1.9614(17) . ?
P1 N1 1.645(4) . ?
P1 N3 1.667(4) . ?
P1 N2 1.652(4) . ?
N1 H1 0.8597 . ?
N1 C1 1.411(6) . ?
N4 C2 1.340(6) . ?
N4 C3 1.341(7) . ?
N3 H3 0.8600 . ?
N3 C11 1.415(6) . ?
N6 C12 1.342(6) . ?
N6 C13 1.336(7) . ?
N2 H2 0.8601 . ?
N2 C6 1.392(7) . ?
N5 C7 1.331(7) . ?
N5 C8 1.335(8) . ?
C1 C2 1.381(6) . ?
C1 C5 1.383(7) . ?
C11 C12 1.387(7) . ?
C11 C15 1.385(7) . ?
C12 H12 0.9500 . ?
O1 C16 1.226(8) . ?
C2 H2A 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.375(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(7) . ?
C6 C10 1.385(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(8) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
N7 C16 1.318(10) . ?
N7 C17 1.491(12) . ?
N7 C19 1.452(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(9) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.482(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Cu2 I3 Cu3 60.44(3) . . ?
Cu2 I2 Cu3 58.95(3) . . ?
Cu1 I2 Cu2 63.36(3) . . ?
Cu1 I2 Cu3 60.30(3) . . ?
Cu1 I1 Cu3 62.23(3) . . ?
I3 Cu2 I2 118.03(3) . . ?
I3 Cu2 Cu1 107.17(3) . . ?
I3 Cu2 Cu3 60.53(3) . . ?
I2 Cu2 Cu1 57.54(3) . . ?
Cu3 Cu2 I2 61.84(3) . . ?
Cu3 Cu2 Cu1 59.34(3) . . ?
S1 Cu2 I3 116.14(4) . . ?
S1 Cu2 I2 103.14(4) . . ?
S1 Cu2 Cu1 57.28(4) . . ?
S1 Cu2 Cu3 110.19(5) . . ?
N4 Cu2 I3 104.55(12) 6_657 . ?
N4 Cu2 I2 100.80(13) 6_657 . ?
N4 Cu2 Cu1 147.49(13) 6_657 . ?
N4 Cu2 Cu3 135.79(12) 6_657 . ?
N4 Cu2 S1 113.44(12) 6_657 . ?
I2 Cu1 Cu2 59.10(3) . . ?
I2 Cu1 Cu3 61.95(3) . . ?
I1 Cu1 I2 115.96(3) . . ?
I1 Cu1 Cu2 108.60(3) . . ?
I1 Cu1 Cu3 60.89(3) . . ?
Cu3 Cu1 Cu2 58.13(3) . . ?
S1 Cu1 I2 101.10(4) . . ?
S1 Cu1 I1 119.60(4) . . ?
S1 Cu1 Cu2 53.15(4) . . ?
S1 Cu1 Cu3 105.45(5) . . ?
N6 Cu1 I2 108.10(12) 7_755 . ?
N6 Cu1 I1 116.69(13) 7_755 . ?
N6 Cu1 Cu2 132.95(13) 7_755 . ?
N6 Cu1 Cu3 161.07(13) 7_755 . ?
N6 Cu1 S1 92.01(13) 7_755 . ?
I3 Cu3 I2 114.24(3) . . ?
I3 Cu3 Cu1 108.49(4) . . ?
I1 Cu3 I3 110.34(3) . . ?
I1 Cu3 I2 108.71(3) . . ?
I1 Cu3 Cu1 56.88(3) . . ?
Cu2 Cu3 I3 59.03(3) . . ?
Cu2 Cu3 I2 59.22(3) . . ?
Cu2 Cu3 I1 108.95(3) . . ?
Cu2 Cu3 Cu1 62.53(3) . . ?
Cu1 Cu3 I2 57.75(3) . . ?
N5 Cu3 I3 102.26(15) 8_566 . ?
N5 Cu3 I2 104.54(14) 8_566 . ?
N5 Cu3 I1 116.75(15) 8_566 . ?
N5 Cu3 Cu2 134.30(15) 8_566 . ?
N5 Cu3 Cu1 148.77(15) 8_566 . ?
Cu2 S1 Cu1 69.57(4) . . ?
P1 S1 Cu2 100.54(6) . . ?
P1 S1 Cu1 117.11(6) . . ?
N1 P1 S1 112.43(17) . . ?
N1 P1 N3 106.1(2) . . ?
N1 P1 N2 107.9(2) . . ?
N3 P1 S1 114.66(15) . . ?
N2 P1 S1 113.07(17) . . ?
N2 P1 N3 102.0(2) . . ?
P1 N1 H1 108.4 . . ?
C1 N1 P1 126.1(3) . . ?
C1 N1 H1 108.4 . . ?
C2 N4 Cu2 121.7(3) . 6_557 ?
C2 N4 C3 118.4(4) . . ?
C3 N4 Cu2 119.6(3) . 6_557 ?
P1 N3 H3 109.1 . . ?
C11 N3 P1 123.9(3) . . ?
C11 N3 H3 109.1 . . ?
C12 N6 Cu1 120.9(3) . 7_765 ?
C13 N6 Cu1 121.6(3) . 7_765 ?
C13 N6 C12 117.3(4) . . ?
P1 N2 H2 108.5 . . ?
C6 N2 P1 126.5(4) . . ?
C6 N2 H2 108.5 . . ?
C7 N5 Cu3 120.7(4) . 8_565 ?
C7 N5 C8 118.1(5) . . ?
C8 N5 Cu3 120.8(4) . 8_565 ?
C2 C1 N1 119.0(4) . . ?
C2 C1 C5 119.1(4) . . ?
C5 C1 N1 121.8(4) . . ?
C12 C11 N3 118.8(4) . . ?
C15 C11 N3 122.6(4) . . ?
C15 C11 C12 118.6(4) . . ?
N6 C12 C11 123.0(4) . . ?
N6 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N4 C2 C1 122.4(5) . . ?
N4 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C1 C5 H5 121.0 . . ?
C4 C5 C1 118.1(5) . . ?
C4 C5 H5 121.0 . . ?
N5 C7 H7 118.2 . . ?
N5 C7 C6 123.6(5) . . ?
C6 C7 H7 118.2 . . ?
N2 C6 C7 117.9(5) . . ?
C10 C6 N2 124.6(5) . . ?
C10 C6 C7 117.5(5) . . ?
C11 C15 H15 120.9 . . ?
C14 C15 C11 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
N4 C3 H3A 119.2 . . ?
N4 C3 C4 121.7(5) . . ?
C4 C3 H3A 119.2 . . ?
N6 C13 H13 118.3 . . ?
N6 C13 C14 123.3(5) . . ?
C14 C13 H13 118.3 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C16 N7 C17 118.9(7) . . ?
C16 N7 C19 121.1(8) . . ?
C19 N7 C17 120.0(8) . . ?
C6 C10 H10 120.6 . . ?
C9 C10 C6 118.9(5) . . ?
C9 C10 H10 120.6 . . ?
N5 C8 H8 118.9 . . ?
N5 C8 C9 122.2(6) . . ?
C9 C8 H8 118.9 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 H9 120.2 . . ?
O1 C16 N7 124.5(8) . . ?
O1 C16 H16 117.8 . . ?
N7 C16 H16 117.8 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N7 C17 H17A 109.3 . . ?
N7 C17 H17B 109.3 . . ?
N7 C17 C18 111.6(8) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N7 C19 C20 113.7(7) . . ?
N7 C19 H19A 108.8 . . ?
N7 C19 H19B 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_date_sample_data_collection 2019-10-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_c-298k
_database_code_depnum_ccdc_archive 'CCDC 2039871'
loop_
_audit_author_name
_audit_author_address
'Yunfang Zhao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        2-298K
_chemical_formula_moiety         'C15 H15 Cu3 I3 N6 P S, C3 H7 N O'
_chemical_formula_sum            'C18 H22 Cu3 I3 N7 O P S'
_chemical_formula_weight         986.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P S I Cu'
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'
P P 0.2955 0.4335 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6231(4)
_cell_length_b                   15.8506(4)
_cell_length_c                   21.9202(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5775.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      72.3550
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.490
_diffrn_reflns_theta_min         4.033
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  82.00   1.00    5.24    --   41.20 -99.00 150.00   81
  2  ω     -2.00 121.00   1.00    5.24    --   41.20   0.00 -60.00  123
  3  ω    152.00 177.00   1.00   15.45    --  103.36 125.00-120.00   25
  4  ω     99.00 135.00   1.00   15.45    --  103.36 125.00 -30.00   36
  5  ω    108.00 166.00   1.00   15.45    --  103.36 125.00-150.00   58
  6  ω     87.00 168.00   1.00   15.45    --  103.36  45.00  60.00   81
  7  ω     73.00 178.00   1.00   15.45    --  103.36  77.00 -60.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0313687000
_diffrn_orient_matrix_UB_12      0.0114311000
_diffrn_orient_matrix_UB_13      -0.0656503000
_diffrn_orient_matrix_UB_21      -0.0779276000
_diffrn_orient_matrix_UB_22      0.0468820000
_diffrn_orient_matrix_UB_23      -0.0171621000
_diffrn_orient_matrix_UB_31      0.0391168000
_diffrn_orient_matrix_UB_32      0.0843316000
_diffrn_orient_matrix_UB_33      0.0184168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4695
_reflns_number_total             5623
_reflns_odcompleteness_completeness 99.83
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.027
_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)+(0.0231P)²+2.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H11), N2(H10)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H7), C6(H6), C27(H27), C25(H25), C17(H17), C24(H24), C21(H21), C19(H19),
 C20(H20), C4(H4), C23(H23), C2(H2), C3(H3), C31(H31)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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
I2 I 0.40252(2) 0.43652(2) 0.13839(2) 0.03502(7) Uani 1 1 d . . . . .
I1 I 0.26437(2) 0.19138(2) 0.11749(2) 0.03738(7) Uani 1 1 d . . . . .
I3 I 0.52092(2) 0.19213(2) 0.18751(2) 0.03826(7) Uani 1 1 d . . . . .
Cu1 Cu 0.29214(4) 0.33373(4) 0.18186(3) 0.03755(15) Uani 1 1 d . . . . .
Cu2 Cu 0.36875(4) 0.17744(5) 0.20801(3) 0.04768(18) Uani 1 1 d . . . . .
Cu3 Cu 0.41394(5) 0.27128(5) 0.11436(3) 0.04421(17) Uani 1 1 d . . . . .
P1 P 0.38042(6) 0.37012(6) 0.31776(4) 0.0254(2) Uani 1 1 d . . . . .
S1 S 0.31039(6) 0.28320(7) 0.28191(4) 0.0323(2) Uani 1 1 d . . . . .
N5 N 0.1624(2) 0.5773(2) 0.26207(16) 0.0325(8) Uani 1 1 d . . . . .
N1 N 0.3881(2) 0.3614(2) 0.39234(14) 0.0300(7) Uani 1 1 d . . . . .
H7 H 0.368749 0.403270 0.414262 0.036 Uiso 1 1 calc R . . . .
N6 N 0.6841(2) 0.3937(2) 0.33201(15) 0.0312(7) Uani 1 1 d . . . . .
C16 C 0.5413(2) 0.4017(2) 0.31933(17) 0.0262(8) Uani 1 1 d . . . . .
N3 N 0.47194(19) 0.3697(2) 0.28955(15) 0.0305(7) Uani 1 1 d . . . . .
H11 H 0.482441 0.319806 0.276256 0.037 Uiso 1 1 d R . . . .
N4 N 0.4439(2) 0.2332(2) 0.52360(15) 0.0378(8) Uani 1 1 d . . . . .
C6 C 0.4139(3) 0.2935(3) 0.48771(17) 0.0321(9) Uani 1 1 d . . . . .
H6 H 0.385241 0.338490 0.506323 0.039 Uiso 1 1 calc R . . . .
N2 N 0.34710(19) 0.4683(2) 0.30883(15) 0.0286(7) Uani 1 1 d . . . . .
H10 H 0.371696 0.491468 0.278641 0.034 Uiso 1 1 d R . . . .
C27 C 0.2396(2) 0.5524(2) 0.26681(18) 0.0300(9) Uani 1 1 d . . . . .
H27 H 0.278628 0.578421 0.241306 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2646(2) 0.4909(2) 0.30707(16) 0.0266(8) Uani 1 1 d . . . . .
C25 C 0.1085(3) 0.5398(3) 0.2976(2) 0.0384(10) Uani 1 1 d . . . . .
H25 H 0.053768 0.556480 0.294350 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6159(2) 0.3672(3) 0.30600(17) 0.0297(8) Uani 1 1 d . . . . .
H17 H 0.618706 0.322753 0.277018 0.036 Uiso 1 1 calc R . . . .
C24 C 0.1286(3) 0.4775(3) 0.3390(2) 0.0444(11) Uani 1 1 d . . . . .
H24 H 0.088345 0.451541 0.363387 0.053 Uiso 1 1 calc R . . . .
C1 C 0.4224(3) 0.2942(3) 0.42423(17) 0.0296(8) Uani 1 1 d . . . . .
C21 C 0.5375(3) 0.4664(3) 0.3620(2) 0.0346(9) Uani 1 1 d . . . . .
H21 H 0.487491 0.491947 0.371846 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6789(3) 0.4557(3) 0.3736(2) 0.0386(10) Uani 1 1 d . . . . .
H19 H 0.726762 0.474987 0.392719 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6067(3) 0.4926(3) 0.3895(2) 0.0419(11) Uani 1 1 d . . . . .
H20 H 0.605243 0.535931 0.419350 0.050 Uiso 1 1 calc R . . . .
O30 O 0.6498(4) 0.5018(3) 0.5380(2) 0.103(2) Uani 1 1 d . . . . .
C4 C 0.4869(3) 0.1714(3) 0.4972(2) 0.0477(12) Uani 1 1 d . . . . .
H4 H 0.510189 0.128979 0.522254 0.057 Uiso 1 1 calc R . . . .
C23 C 0.2083(3) 0.4535(3) 0.3445(2) 0.0369(10) Uani 1 1 d . . . . .
H23 H 0.223962 0.412089 0.373499 0.044 Uiso 1 1 calc R . . . .
C2 C 0.4656(3) 0.2283(3) 0.39753(19) 0.0421(11) Uani 1 1 d . . . . .
H2 H 0.472321 0.225491 0.354544 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4982(3) 0.1675(3) 0.4350(2) 0.0495(13) Uani 1 1 d . . . . .
H3 H 0.528660 0.122674 0.417825 0.059 Uiso 1 1 calc R . . . .
N7 N 0.6966(4) 0.3696(3) 0.5401(2) 0.0702(15) Uani 1 1 d . . . . .
C31 C 0.6414(5) 0.4255(5) 0.5453(3) 0.082(2) Uani 1 1 d . . . . .
H31 H 0.589140 0.406103 0.555695 0.098 Uiso 1 1 calc R . . . .
C33 C 0.7774(5) 0.3927(6) 0.5243(4) 0.111(3) Uani 1 1 d . . . . .
H33A H 0.780976 0.454190 0.520097 0.166 Uiso 1 1 calc GR . . . .
H33B H 0.792191 0.366033 0.485542 0.166 Uiso 1 1 calc GR . . . .
H33C H 0.814305 0.373845 0.556372 0.166 Uiso 1 1 calc GR . . . .
C34 C 0.6853(7) 0.2799(5) 0.5514(5) 0.136(5) Uani 1 1 d . . . . .
H34A H 0.631235 0.270258 0.567759 0.204 Uiso 1 1 calc GR . . . .
H34B H 0.725459 0.260348 0.580911 0.204 Uiso 1 1 calc GR . . . .
H34C H 0.691631 0.248741 0.513076 0.204 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.6324(7) . ?
I2 Cu3 2.6783(8) . ?
I1 Cu1 2.7008(7) . ?
I1 Cu2 2.6450(8) . ?
I1 Cu3 2.7912(8) . ?
I3 Cu2 2.5797(7) . ?
I3 Cu3 2.7033(8) . ?
Cu1 Cu2 2.8438(10) . ?
Cu1 Cu3 2.6961(10) . ?
Cu1 S1 2.3545(12) . ?
Cu1 N6 2.054(3) 6_556 ?
Cu2 Cu3 2.6442(10) . ?
Cu2 S1 2.5249(13) . ?
Cu2 N5 2.048(3) 7_655 ?
Cu3 N4 2.052(3) 8_565 ?
P1 S1 1.9673(14) . ?
P1 N1 1.646(3) . ?
P1 N3 1.642(3) . ?
P1 N2 1.664(3) . ?
N5 C27 1.346(5) . ?
N5 C25 1.327(6) . ?
N1 C1 1.396(5) . ?
N6 C17 1.336(5) . ?
N6 C19 1.344(5) . ?
C16 N3 1.419(5) . ?
C16 C17 1.386(6) . ?
C16 C21 1.389(6) . ?
N4 C6 1.334(5) . ?
N4 C4 1.344(6) . ?
C6 C1 1.399(5) . ?
N2 C22 1.418(5) . ?
C27 C22 1.379(5) . ?
C22 C23 1.378(6) . ?
C25 C24 1.384(6) . ?
C24 C23 1.383(6) . ?
C1 C2 1.396(6) . ?
C21 C20 1.363(6) . ?
C19 C20 1.379(6) . ?
O30 C31 1.229(8) . ?
C4 C3 1.379(6) . ?
C2 C3 1.377(6) . ?
N7 C31 1.281(8) . ?
N7 C33 1.435(10) . ?
N7 C34 1.454(9) . ?

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 I2 Cu3 61.01(2) . . ?
Cu1 I1 Cu3 58.77(2) . . ?
Cu2 I1 Cu1 64.27(2) . . ?
Cu2 I1 Cu3 58.14(2) . . ?
Cu2 I3 Cu3 60.01(2) . . ?
I2 Cu1 I1 116.56(3) . . ?
I2 Cu1 Cu2 107.46(3) . . ?
I2 Cu1 Cu3 60.33(2) . . ?
I1 Cu1 Cu2 56.91(2) . . ?
Cu3 Cu1 I1 62.29(2) . . ?
Cu3 Cu1 Cu2 56.94(2) . . ?
S1 Cu1 I2 117.25(4) . . ?
S1 Cu1 I1 102.97(4) . . ?
S1 Cu1 Cu2 57.19(3) . . ?
S1 Cu1 Cu3 106.83(4) . . ?
N6 Cu1 I2 105.64(10) 6_556 . ?
N6 Cu1 I1 99.19(10) 6_556 . ?
N6 Cu1 Cu2 145.50(10) 6_556 . ?
N6 Cu1 Cu3 138.17(10) 6_556 . ?
N6 Cu1 S1 114.07(10) 6_556 . ?
I1 Cu2 Cu1 58.82(2) . . ?
I3 Cu2 I1 120.33(3) . . ?
I3 Cu2 Cu1 108.99(3) . . ?
I3 Cu2 Cu3 62.31(2) . . ?
Cu3 Cu2 I1 63.70(2) . . ?
Cu3 Cu2 Cu1 58.71(3) . . ?
S1 Cu2 I1 100.01(3) . . ?
S1 Cu2 I3 115.38(4) . . ?
S1 Cu2 Cu1 51.61(3) . . ?
S1 Cu2 Cu3 103.52(4) . . ?
N5 Cu2 I1 109.43(10) 7_655 . ?
N5 Cu2 I3 114.78(10) 7_655 . ?
N5 Cu2 Cu1 132.74(10) 7_655 . ?
N5 Cu2 Cu3 163.20(11) 7_655 . ?
N5 Cu2 S1 92.65(10) 7_655 . ?
I2 Cu3 I1 112.07(3) . . ?
I2 Cu3 I3 112.57(3) . . ?
I2 Cu3 Cu1 58.65(2) . . ?
I3 Cu3 I1 111.15(3) . . ?
Cu1 Cu3 I1 58.94(2) . . ?
Cu1 Cu3 I3 109.81(3) . . ?
Cu2 Cu3 I2 112.16(3) . . ?
Cu2 Cu3 I1 58.16(2) . . ?
Cu2 Cu3 I3 57.67(2) . . ?
Cu2 Cu3 Cu1 64.34(3) . . ?
N4 Cu3 I2 103.99(11) 8_565 . ?
N4 Cu3 I1 102.95(11) 8_565 . ?
N4 Cu3 I3 113.55(12) 8_565 . ?
N4 Cu3 Cu1 136.63(12) 8_565 . ?
N4 Cu3 Cu2 143.34(11) 8_565 . ?
N1 P1 S1 112.59(14) . . ?
N1 P1 N2 102.77(17) . . ?
N3 P1 S1 113.24(13) . . ?
N3 P1 N1 107.56(18) . . ?
N3 P1 N2 105.56(18) . . ?
N2 P1 S1 114.28(13) . . ?
Cu1 S1 Cu2 71.20(4) . . ?
P1 S1 Cu1 102.13(5) . . ?
P1 S1 Cu2 119.59(6) . . ?
C27 N5 Cu2 120.8(3) . 7_665 ?
C25 N5 Cu2 121.0(3) . 7_665 ?
C25 N5 C27 117.9(4) . . ?
C1 N1 P1 126.4(3) . . ?
C17 N6 Cu1 122.2(3) . 6_656 ?
C17 N6 C19 117.7(4) . . ?
C19 N6 Cu1 119.7(3) . 6_656 ?
C17 C16 N3 119.3(3) . . ?
C17 C16 C21 118.3(4) . . ?
C21 C16 N3 122.4(4) . . ?
C16 N3 P1 125.3(3) . . ?
C6 N4 Cu3 120.4(3) . 8_566 ?
C6 N4 C4 117.9(4) . . ?
C4 N4 Cu3 121.4(3) . 8_566 ?
N4 C6 C1 123.7(4) . . ?
C22 N2 P1 124.1(3) . . ?
N5 C27 C22 122.9(4) . . ?
C27 C22 N2 119.1(3) . . ?
C23 C22 N2 122.1(3) . . ?
C23 C22 C27 118.7(4) . . ?
N5 C25 C24 122.8(4) . . ?
N6 C17 C16 123.0(4) . . ?
C23 C24 C25 119.0(4) . . ?
N1 C1 C6 117.6(4) . . ?
N1 C1 C2 124.8(4) . . ?
C2 C1 C6 117.6(4) . . ?
C20 C21 C16 118.9(4) . . ?
N6 C19 C20 122.5(4) . . ?
C21 C20 C19 119.6(4) . . ?
N4 C4 C3 122.1(4) . . ?
C22 C23 C24 118.7(4) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 120.3(4) . . ?
C31 N7 C33 121.0(7) . . ?
C31 N7 C34 124.7(7) . . ?
C33 N7 C34 114.3(7) . . ?
O30 C31 N7 126.1(8) . . ?

_olex2_date_sample_data_collection 2020-01-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_c-200k
_database_code_depnum_ccdc_archive 'CCDC 2039870'
loop_
_audit_author_name
_audit_author_address
'Yunfang Zhao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        2-200K
_chemical_formula_moiety         'C15 H15 Cu3 I3 N6 P S, C3 H7 N O'
_chemical_formula_sum            'C18 H22 Cu3 I3 N7 O P S'
_chemical_formula_weight         986.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P S I Cu'
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'
P P 0.2955 0.4335 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5966(3)
_cell_length_b                   15.7587(3)
_cell_length_c                   21.8393(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5711.87(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7286
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.2510
_cell_measurement_theta_min      4.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.406
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -28.00   1.00    1.83    --  -41.20 -38.00 -60.00   65
  2  ω    -53.00  31.00   1.00    1.83    --  -41.20  38.00 -90.00   84
  3  ω    -91.00  -3.00   1.00    1.83    --  -41.20 125.00 -30.00   88
  4  ω     27.00 115.00   1.00    9.33    --  103.36 -77.00-150.00   88
  5  ω     75.00 138.00   1.00    9.33    --  103.36  30.00 120.00   63
  6  ω     95.00 177.00   1.00    9.33    --  103.36 125.00-180.00   82
  7  ω     38.00 128.00   1.00    9.33    --  103.36 -45.00-120.00   90
  8  ω    104.00 158.00   1.00    9.33    --  103.36  77.00 -30.00   54
  9  ω    122.00 154.00   1.00    9.33    --  103.36 125.00 -60.00   32
 10  ω    124.00 167.00   1.00    9.33    --  103.36 125.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507387000
_diffrn_orient_matrix_UB_12      0.0811956000
_diffrn_orient_matrix_UB_13      -0.0072854000
_diffrn_orient_matrix_UB_21      0.0595422000
_diffrn_orient_matrix_UB_22      -0.0484222000
_diffrn_orient_matrix_UB_23      -0.0413434000
_diffrn_orient_matrix_UB_31      -0.0499418000
_diffrn_orient_matrix_UB_32      0.0248206000
_diffrn_orient_matrix_UB_33      -0.0567168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4746
_reflns_number_total             5590
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.033
_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)+(0.0275P)²+1.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H00A), N3(H00D), N2(H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H00H), C12(H00I), C5(H00K), C2(H00M), C13(H00N), C3(H00O), C14(H00P),
 C4(H00Q), C10(H00R), C15(H00T), C8(H00U), C9(H00V), C16(H00X)
2.c Idealised Me refined as rotating group:
 C17(H00B,H00C,H00F), C18(H00G,H00J,H00L)
;
_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
I3 I 0.40478(2) 0.56234(2) 0.13790(2) 0.02150(7) Uani 1 1 d . . . . .
I2 I 0.26554(2) 0.80734(2) 0.11636(2) 0.02299(7) Uani 1 1 d . . . . .
I1 I 0.52209(2) 0.80818(2) 0.18835(2) 0.02334(7) Uani 1 1 d . . . . .
Cu2 Cu 0.29457(4) 0.66557(4) 0.18173(3) 0.02292(14) Uani 1 1 d . . . . .
Cu3 Cu 0.41603(5) 0.72863(4) 0.11466(3) 0.02677(15) Uani 1 1 d . . . . .
Cu1 Cu 0.36906(4) 0.82116(4) 0.20766(3) 0.02903(16) Uani 1 1 d . . . . .
S1 S 0.31202(7) 0.71582(6) 0.28192(4) 0.0204(2) Uani 1 1 d . . . . .
P1 P 0.38249(6) 0.62821(6) 0.31749(4) 0.01544(19) Uani 1 1 d . . . . .
N4 N 0.6865(2) 0.6052(2) 0.33242(16) 0.0199(7) Uani 1 1 d . . . . .
N1 N 0.4742(2) 0.6288(2) 0.28901(16) 0.0194(7) Uani 1 1 d . . . . .
H00A H 0.484557 0.678667 0.275037 0.023 Uiso 1 1 d R . . . .
N6 N 0.1630(2) 0.4221(2) 0.26147(16) 0.0205(7) Uani 1 1 d . . . . .
N5 N 0.4471(3) 0.7656(2) 0.52395(16) 0.0253(8) Uani 1 1 d . . . . .
N3 N 0.3492(2) 0.5293(2) 0.30859(16) 0.0190(7) Uani 1 1 d . . . . .
H00D H 0.373629 0.506336 0.278072 0.023 Uiso 1 1 d R . . . .
N2 N 0.3907(2) 0.6368(2) 0.39226(16) 0.0193(7) Uani 1 1 d . . . . .
H00E H 0.344681 0.625442 0.408395 0.023 Uiso 1 1 d R . . . .
O1 O 0.3484(3) 0.5001(3) 0.46173(19) 0.0591(14) Uani 1 1 d . . . . .
C1 C 0.5431(3) 0.5973(2) 0.31886(18) 0.0173(8) Uani 1 1 d . . . . .
C7 C 0.4163(3) 0.7056(3) 0.48749(19) 0.0199(8) Uani 1 1 d . . . . .
H00H H 0.386594 0.660842 0.505922 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2406(3) 0.4457(2) 0.26548(19) 0.0193(8) Uani 1 1 d . . . . .
H00I H 0.278969 0.419760 0.239198 0.023 Uiso 1 1 calc R . . . .
C11 C 0.2665(3) 0.5070(2) 0.30686(19) 0.0179(8) Uani 1 1 d . . . . .
C5 C 0.5388(3) 0.5326(3) 0.3626(2) 0.0224(9) Uani 1 1 d . . . . .
H00K H 0.488783 0.506788 0.372664 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4253(3) 0.7048(2) 0.42461(18) 0.0180(8) Uani 1 1 d . . . . .
C2 C 0.6187(3) 0.6313(2) 0.30549(19) 0.0192(8) Uani 1 1 d . . . . .
H00M H 0.622043 0.675114 0.275752 0.023 Uiso 1 1 calc R . . . .
C13 C 0.1090(3) 0.4591(3) 0.2981(2) 0.0264(9) Uani 1 1 d . . . . .
H00N H 0.053990 0.443115 0.294987 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6819(3) 0.5441(3) 0.3747(2) 0.0265(9) Uani 1 1 d . . . . .
H00O H 0.729881 0.525549 0.394241 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1309(3) 0.5203(3) 0.3406(2) 0.0299(10) Uani 1 1 d . . . . .
H00P H 0.091154 0.545545 0.366071 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6094(3) 0.5071(3) 0.3908(2) 0.0264(10) Uani 1 1 d . . . . .
H00Q H 0.608094 0.464199 0.421343 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4687(3) 0.7702(3) 0.39694(19) 0.0262(10) Uani 1 1 d . . . . .
H00R H 0.475382 0.772540 0.353772 0.031 Uiso 1 1 calc R . . . .
N7 N 0.2986(3) 0.3670(3) 0.4577(2) 0.0426(11) Uani 1 1 d . . . . .
C15 C 0.2104(3) 0.5442(3) 0.3458(2) 0.0273(10) Uani 1 1 d . . . . .
H00T H 0.226531 0.585192 0.375194 0.033 Uiso 1 1 calc R . . . .
C8 C 0.4900(3) 0.8284(3) 0.4971(2) 0.0294(10) Uani 1 1 d . . . . .
H00U H 0.512858 0.871529 0.522015 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5017(4) 0.8317(3) 0.4348(2) 0.0326(11) Uani 1 1 d . . . . .
H00V H 0.532589 0.876410 0.417555 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2180(5) 0.3912(5) 0.4767(4) 0.0608(18) Uani 1 1 d . . . . .
H00B H 0.206375 0.366698 0.516962 0.091 Uiso 1 1 calc GR . . . .
H00C H 0.178708 0.370074 0.446808 0.091 Uiso 1 1 calc GR . . . .
H00F H 0.214354 0.453188 0.479042 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.3562(5) 0.4233(4) 0.4528(3) 0.0516(17) Uani 1 1 d . . . . .
H00X H 0.408131 0.403360 0.441525 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3109(6) 0.2775(4) 0.4447(4) 0.065(2) Uani 1 1 d . . . . .
H00G H 0.301762 0.244277 0.481957 0.097 Uiso 1 1 calc GR . . . .
H00J H 0.366298 0.268577 0.430412 0.097 Uiso 1 1 calc GR . . . .
H00L H 0.273113 0.259227 0.412825 0.097 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu2 2.6283(7) . ?
I3 Cu3 2.6758(7) . ?
I2 Cu2 2.6948(7) . ?
I2 Cu3 2.7890(8) . ?
I2 Cu1 2.6411(8) . ?
I1 Cu3 2.6944(8) . ?
I1 Cu1 2.5827(8) . ?
Cu2 Cu3 2.6828(10) . ?
Cu2 Cu1 2.8037(10) . ?
Cu2 S1 2.3449(11) . ?
Cu2 N4 2.054(4) 6_556 ?
Cu3 Cu1 2.6191(9) . ?
Cu3 N5 2.049(4) 8_575 ?
Cu1 S1 2.5063(12) . ?
Cu1 N6 2.048(3) 7_665 ?
S1 P1 1.9692(14) . ?
P1 N1 1.644(4) . ?
P1 N3 1.664(3) . ?
P1 N2 1.644(3) . ?
N4 C2 1.335(6) . ?
N4 C3 1.335(6) . ?
N1 H00A 0.8603 . ?
N1 C1 1.407(6) . ?
N6 C12 1.343(6) . ?
N6 C13 1.337(6) . ?
N5 C7 1.337(6) . ?
N5 C8 1.354(6) . ?
N3 H00D 0.8602 . ?
N3 C11 1.418(6) . ?
N2 H00E 0.8603 . ?
N2 C6 1.406(5) . ?
O1 C16 1.233(8) . ?
C1 C5 1.400(6) . ?
C1 C2 1.394(6) . ?
C7 H00H 0.9500 . ?
C7 C6 1.381(6) . ?
C12 H00I 0.9500 . ?
C12 C11 1.391(6) . ?
C11 C15 1.390(6) . ?
C5 H00K 0.9500 . ?
C5 C4 1.383(7) . ?
C6 C10 1.395(6) . ?
C2 H00M 0.9500 . ?
C13 H00N 0.9500 . ?
C13 C14 1.385(7) . ?
C3 H00O 0.9500 . ?
C3 C4 1.383(7) . ?
C14 H00P 0.9500 . ?
C14 C15 1.377(7) . ?
C4 H00Q 0.9500 . ?
C10 H00R 0.9500 . ?
C10 C9 1.386(7) . ?
N7 C17 1.452(9) . ?
N7 C16 1.308(8) . ?
N7 C18 1.453(8) . ?
C15 H00T 0.9500 . ?
C8 H00U 0.9500 . ?
C8 C9 1.375(7) . ?
C9 H00V 0.9500 . ?
C17 H00B 0.9800 . ?
C17 H00C 0.9800 . ?
C17 H00F 0.9800 . ?
C16 H00X 0.9500 . ?
C18 H00G 0.9800 . ?
C18 H00J 0.9800 . ?
C18 H00L 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
Cu2 I3 Cu3 60.76(2) . . ?
Cu2 I2 Cu3 58.55(2) . . ?
Cu1 I2 Cu2 63.39(2) . . ?
Cu1 I2 Cu3 57.60(2) . . ?
Cu1 I1 Cu3 59.47(2) . . ?
I3 Cu2 I2 116.40(3) . . ?
I3 Cu2 Cu3 60.49(2) . . ?
I3 Cu2 Cu1 107.94(3) . . ?
I2 Cu2 Cu1 57.37(2) . . ?
Cu3 Cu2 I2 62.48(2) . . ?
Cu3 Cu2 Cu1 56.98(2) . . ?
S1 Cu2 I3 117.58(4) . . ?
S1 Cu2 I2 103.68(3) . . ?
S1 Cu2 Cu3 106.95(4) . . ?
S1 Cu2 Cu1 57.43(3) . . ?
N4 Cu2 I3 105.42(10) 6_556 . ?
N4 Cu2 I2 98.54(10) 6_556 . ?
N4 Cu2 Cu3 138.22(10) 6_556 . ?
N4 Cu2 Cu1 145.16(10) 6_556 . ?
N4 Cu2 S1 113.88(11) 6_556 . ?
I3 Cu3 I2 111.75(3) . . ?
I3 Cu3 I1 112.83(3) . . ?
I3 Cu3 Cu2 58.75(2) . . ?
I1 Cu3 I2 111.73(2) . . ?
Cu2 Cu3 I2 58.97(2) . . ?
Cu2 Cu3 I1 109.70(3) . . ?
Cu1 Cu3 I3 112.17(3) . . ?
Cu1 Cu3 I2 58.37(2) . . ?
Cu1 Cu3 I1 58.14(2) . . ?
Cu1 Cu3 Cu2 63.84(3) . . ?
N5 Cu3 I3 104.15(11) 8_575 . ?
N5 Cu3 I2 102.61(12) 8_575 . ?
N5 Cu3 I1 113.12(12) 8_575 . ?
N5 Cu3 Cu2 137.16(13) 8_575 . ?
N5 Cu3 Cu1 143.12(11) 8_575 . ?
I2 Cu1 Cu2 59.24(2) . . ?
I1 Cu1 I2 120.66(3) . . ?
I1 Cu1 Cu2 109.35(3) . . ?
I1 Cu1 Cu3 62.39(2) . . ?
Cu3 Cu1 I2 64.04(2) . . ?
Cu3 Cu1 Cu2 59.19(3) . . ?
S1 Cu1 I2 100.85(4) . . ?
S1 Cu1 I1 115.13(4) . . ?
S1 Cu1 Cu2 52.05(3) . . ?
S1 Cu1 Cu3 104.21(4) . . ?
N6 Cu1 I2 109.15(11) 7_665 . ?
N6 Cu1 I1 114.27(11) 7_665 . ?
N6 Cu1 Cu2 132.86(11) 7_665 . ?
N6 Cu1 Cu3 162.71(11) 7_665 . ?
N6 Cu1 S1 92.56(11) 7_665 . ?
Cu2 S1 Cu1 70.52(3) . . ?
P1 S1 Cu2 101.81(5) . . ?
P1 S1 Cu1 119.69(6) . . ?
N1 P1 S1 113.36(14) . . ?
N1 P1 N3 105.56(18) . . ?
N1 P1 N2 107.37(19) . . ?
N3 P1 S1 114.40(14) . . ?
N2 P1 S1 112.53(14) . . ?
N2 P1 N3 102.76(18) . . ?
C2 N4 Cu2 121.8(3) . 6_656 ?
C3 N4 Cu2 119.2(3) . 6_656 ?
C3 N4 C2 118.6(4) . . ?
P1 N1 H00A 109.0 . . ?
C1 N1 P1 125.1(3) . . ?
C1 N1 H00A 108.9 . . ?
C12 N6 Cu1 120.2(3) . 7_655 ?
C13 N6 Cu1 120.6(3) . 7_655 ?
C13 N6 C12 118.8(4) . . ?
C7 N5 Cu3 120.7(3) . 8_576 ?
C7 N5 C8 117.4(4) . . ?
C8 N5 Cu3 121.3(3) . 8_576 ?
P1 N3 H00D 109.2 . . ?
C11 N3 P1 123.9(3) . . ?
C11 N3 H00D 109.3 . . ?
P1 N2 H00E 108.4 . . ?
C6 N2 P1 126.6(3) . . ?
C6 N2 H00E 108.4 . . ?
C5 C1 N1 122.1(4) . . ?
C2 C1 N1 119.9(4) . . ?
C2 C1 C5 117.9(4) . . ?
N5 C7 H00H 118.1 . . ?
N5 C7 C6 123.8(4) . . ?
C6 C7 H00H 118.1 . . ?
N6 C12 H00I 118.9 . . ?
N6 C12 C11 122.1(4) . . ?
C11 C12 H00I 118.9 . . ?
C12 C11 N3 119.3(4) . . ?
C15 C11 N3 121.8(4) . . ?
C15 C11 C12 118.9(4) . . ?
C1 C5 H00K 120.9 . . ?
C4 C5 C1 118.2(4) . . ?
C4 C5 H00K 120.9 . . ?
C7 C6 N2 117.5(4) . . ?
C7 C6 C10 118.7(4) . . ?
C10 C6 N2 123.8(4) . . ?
N4 C2 C1 123.2(4) . . ?
N4 C2 H00M 118.4 . . ?
C1 C2 H00M 118.4 . . ?
N6 C13 H00N 119.0 . . ?
N6 C13 C14 122.0(4) . . ?
C14 C13 H00N 119.0 . . ?
N4 C3 H00O 119.0 . . ?
N4 C3 C4 122.0(4) . . ?
C4 C3 H00O 119.0 . . ?
C13 C14 H00P 120.1 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H00P 120.1 . . ?
C5 C4 H00Q 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H00Q 120.0 . . ?
C6 C10 H00R 121.3 . . ?
C9 C10 C6 117.5(4) . . ?
C9 C10 H00R 121.3 . . ?
C17 N7 C18 116.2(5) . . ?
C16 N7 C17 121.2(6) . . ?
C16 N7 C18 122.6(6) . . ?
C11 C15 H00T 120.8 . . ?
C14 C15 C11 118.4(4) . . ?
C14 C15 H00T 120.8 . . ?
N5 C8 H00U 119.0 . . ?
N5 C8 C9 122.0(4) . . ?
C9 C8 H00U 119.0 . . ?
C10 C9 H00V 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H00V 119.7 . . ?
N7 C17 H00B 109.5 . . ?
N7 C17 H00C 109.5 . . ?
N7 C17 H00F 109.5 . . ?
H00B C17 H00C 109.5 . . ?
H00B C17 H00F 109.5 . . ?
H00C C17 H00F 109.5 . . ?
O1 C16 N7 125.2(7) . . ?
O1 C16 H00X 117.4 . . ?
N7 C16 H00X 117.4 . . ?
N7 C18 H00G 109.5 . . ?
N7 C18 H00J 109.5 . . ?
N7 C18 H00L 109.5 . . ?
H00G C18 H00J 109.5 . . ?
H00G C18 H00L 109.5 . . ?
H00J C18 H00L 109.5 . . ?

_olex2_date_sample_data_collection 2019-12-27
_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 2.677
_oxdiff_exptl_absorpt_empirical_full_min 0.587
####################################################################### 
# 
# 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_a-200k
_database_code_depnum_ccdc_archive 'CCDC 2039867'
loop_
_audit_author_name
_audit_author_address
'Yunfang Zhao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        1-200K
_chemical_formula_moiety         'C15 H15 Cu3 I3 N6 P S, C5 H11 N O'
_chemical_formula_sum            'C20 H26 Cu3 I3 N7 O P S'
_chemical_formula_weight         1014.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P S I Cu'
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'
P P 0.2955 0.4335 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5787(3)
_cell_length_b                   15.8855(2)
_cell_length_c                   22.4738(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5918.72(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8419
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.3720
_cell_measurement_theta_min      4.2930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23493
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.409
_diffrn_reflns_theta_min         4.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  31.00   1.00    5.00    --  -41.20  57.00 150.00   47
  2  ω    -68.00  30.00   1.00    5.00    --  -41.20  57.00  30.00   98
  3  ω     24.00  97.00   1.00    5.00    --   41.20-125.00-180.00   73
  4  ω     23.00  50.00   1.00    5.00    --   41.20-125.00 -60.00   27
  5  ω    145.00 176.00   1.00   15.00    --  103.36  45.00 -30.00   31
  6  ω    106.00 131.00   1.00   15.00    --  103.36 125.00 150.00   25
  7  ω     28.00 131.00   1.00   15.00    --  103.36 -30.00   0.00  103
  8  ω     74.00 176.00   1.00   15.00    --  103.36  61.00 -60.00  102
  9  ω     31.00 104.00   1.00   15.00    --  103.36 -61.00-180.00   73
 10  ω     54.00 155.00   1.00   15.00    --  103.36 -15.00 120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413083000
_diffrn_orient_matrix_UB_12      -0.0747820000
_diffrn_orient_matrix_UB_13      -0.0312304000
_diffrn_orient_matrix_UB_21      -0.0367814000
_diffrn_orient_matrix_UB_22      0.0606355000
_diffrn_orient_matrix_UB_23      -0.0460907000
_diffrn_orient_matrix_UB_31      0.0746843000
_diffrn_orient_matrix_UB_32      -0.0114270000
_diffrn_orient_matrix_UB_33      -0.0400107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5181
_reflns_number_total             5801
_reflns_odcompleteness_completeness 99.90
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.023
_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)+(0.0339P)²+9.2628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0668
_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.a Riding coordinates:
 N1(H1), N3(H3), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2a), C13(H13), C5(H5), C15(H15), C3(H3a), C7(H7), C14(H14),
 C4(H4), C8(H8), C10(H10), C9(H9), C16(H16)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C18(H18a,H18b,H18c)
;
_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
I3 I 0.60464(2) 0.42311(2) 0.14453(2) 0.02283(7) Uani 1 1 d . . . . .
I2 I 0.73545(2) 0.17146(2) 0.11817(2) 0.02476(7) Uani 1 1 d . . . . .
I1 I 0.48094(2) 0.18183(2) 0.17899(2) 0.02642(7) Uani 1 1 d . . . . .
Cu2 Cu 0.71257(4) 0.31248(4) 0.18226(3) 0.02602(14) Uani 1 1 d . . . . .
Cu1 Cu 0.63073(4) 0.16387(4) 0.20719(3) 0.03073(15) Uani 1 1 d . . . . .
Cu3 Cu 0.59229(4) 0.26040(4) 0.11260(3) 0.03047(15) Uani 1 1 d . . . . .
S1 S 0.69535(5) 0.26068(6) 0.28147(4) 0.02046(18) Uani 1 1 d . . . . .
P1 P 0.62613(6) 0.34908(6) 0.31490(4) 0.01813(18) Uani 1 1 d . . . . .
N1 N 0.53333(19) 0.3442(2) 0.28884(15) 0.0212(7) Uani 1 1 d . . . . .
H1 H 0.523522 0.292883 0.278976 0.025 Uiso 1 1 d R . . . .
N6 N 0.8412(2) 0.5603(2) 0.25776(17) 0.0244(7) Uani 1 1 d . . . . .
N4 N 0.3212(2) 0.3719(2) 0.33028(16) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.65814(19) 0.4469(2) 0.30228(15) 0.0207(7) Uani 1 1 d . . . . .
H3 H 0.634094 0.466536 0.271347 0.025 Uiso 1 1 d R . . . .
N2 N 0.6220(2) 0.3466(2) 0.38832(15) 0.0217(7) Uani 1 1 d . . . . .
H2 H 0.668309 0.360658 0.402318 0.026 Uiso 1 1 d R . . . .
N5 N 0.5690(2) 0.2303(2) 0.52282(16) 0.0286(8) Uani 1 1 d . . . . .
O1 O 0.5929(3) 0.4888(2) 0.45661(18) 0.0480(9) Uani 1 1 d . . . . .
C1 C 0.4645(2) 0.3787(2) 0.31660(18) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.7642(2) 0.5343(2) 0.26241(19) 0.0222(8) Uani 1 1 d . . . . .
H12 H 0.724192 0.561189 0.238876 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7409(2) 0.4695(2) 0.30029(17) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.3895(2) 0.3422(2) 0.30606(18) 0.0210(8) Uani 1 1 d . . . . .
H2A H 0.386531 0.294403 0.280756 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5907(2) 0.2809(3) 0.42312(19) 0.0230(8) Uani 1 1 d . . . . .
C13 C 0.8965(2) 0.5213(3) 0.2907(2) 0.0260(9) Uani 1 1 d . . . . .
H13 H 0.951147 0.538728 0.287457 0.031 Uiso 1 1 calc R . . . .
C5 C 0.4691(2) 0.4485(3) 0.3538(2) 0.0236(8) Uani 1 1 d . . . . .
H5 H 0.519142 0.475776 0.361044 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7990(3) 0.4306(3) 0.3347(2) 0.0257(9) Uani 1 1 d . . . . .
H15 H 0.784894 0.386788 0.361438 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3266(2) 0.4383(3) 0.36741(19) 0.0246(8) Uani 1 1 d . . . . .
H3A H 0.278793 0.458940 0.385637 0.030 Uiso 1 1 calc R . . . .
N7 N 0.6596(3) 0.6115(3) 0.4718(2) 0.0438(11) Uani 1 1 d . . . . .
C7 C 0.5978(2) 0.2876(3) 0.48459(19) 0.0237(8) Uani 1 1 d . . . . .
H7 H 0.624450 0.335635 0.500359 0.028 Uiso 1 1 calc R . . . .
C14 C 0.8782(3) 0.4568(3) 0.3293(2) 0.0290(9) Uani 1 1 d . . . . .
H14 H 0.919438 0.430635 0.352061 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3986(2) 0.4770(3) 0.3798(2) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.400039 0.523539 0.406388 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5308(3) 0.1631(3) 0.4997(2) 0.0374(11) Uani 1 1 d . . . . .
H8 H 0.509463 0.122127 0.526148 0.045 Uiso 1 1 calc R . . . .
C10 C 0.5521(3) 0.2103(3) 0.3999(2) 0.0337(10) Uani 1 1 d . . . . .
H10 H 0.546779 0.202757 0.358176 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5214(4) 0.1511(3) 0.4396(2) 0.0430(13) Uani 1 1 d . . . . .
H9 H 0.494028 0.102717 0.425175 0.052 Uiso 1 1 calc R . . . .
C16 C 0.5972(3) 0.5621(3) 0.4758(2) 0.0383(11) Uani 1 1 d . . . . .
H16 H 0.550761 0.583954 0.495214 0.046 Uiso 1 1 calc R . . . .
C19 C 0.6613(5) 0.6931(3) 0.5005(3) 0.0600(18) Uani 1 1 d . . . . .
H19A H 0.707551 0.694840 0.528357 0.072 Uiso 1 1 calc R . . . .
H19B H 0.611432 0.699940 0.524214 0.072 Uiso 1 1 calc R . . . .
C20 C 0.6683(4) 0.7661(4) 0.4578(3) 0.0550(15) Uani 1 1 d . . . . .
H20A H 0.717698 0.760249 0.434267 0.082 Uiso 1 1 calc GR . . . .
H20B H 0.670145 0.818986 0.480271 0.082 Uiso 1 1 calc GR . . . .
H20C H 0.621451 0.766603 0.431185 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.7331(4) 0.5807(4) 0.4411(3) 0.0600(17) Uani 1 1 d . . . . .
H17A H 0.764580 0.629484 0.426507 0.072 Uiso 1 1 calc R . . . .
H17B H 0.717115 0.546540 0.406236 0.072 Uiso 1 1 calc R . . . .
C18 C 0.7859(5) 0.5279(7) 0.4819(4) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.833940 0.509301 0.460167 0.126 Uiso 1 1 calc GR . . . .
H18B H 0.755491 0.478599 0.495532 0.126 Uiso 1 1 calc GR . . . .
H18C H 0.802281 0.561648 0.516347 0.126 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu2 2.6474(7) . ?
I3 Cu3 2.6902(7) . ?
I2 Cu2 2.6902(7) . ?
I2 Cu1 2.6517(7) . ?
I2 Cu3 2.7650(7) . ?
I1 Cu1 2.5789(7) . ?
I1 Cu3 2.6817(7) . ?
Cu2 Cu1 2.7800(9) . ?
Cu2 Cu3 2.6668(9) . ?
Cu2 S1 2.3937(11) . ?
Cu2 N4 2.053(3) 6_656 ?
Cu1 Cu3 2.6977(9) . ?
Cu1 S1 2.5099(12) . ?
Cu1 N6 2.052(4) 7_755 ?
Cu3 N5 2.060(4) 8_565 ?
S1 P1 1.9629(13) . ?
P1 N1 1.648(3) . ?
P1 N3 1.666(3) . ?
P1 N2 1.652(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.411(5) . ?
N6 C12 1.347(5) . ?
N6 C13 1.332(5) . ?
N4 C2 1.342(5) . ?
N4 C3 1.347(5) . ?
N3 H3 0.8600 . ?
N3 C11 1.420(5) . ?
N2 H2 0.8600 . ?
N2 C6 1.404(5) . ?
N5 C7 1.340(5) . ?
N5 C8 1.345(6) . ?
O1 C16 1.243(6) . ?
C1 C2 1.393(5) . ?
C1 C5 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(6) . ?
C11 C15 1.381(6) . ?
C2 H2A 0.9500 . ?
C6 C7 1.391(6) . ?
C6 C10 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.372(6) . ?
N7 C16 1.303(7) . ?
N7 C19 1.448(7) . ?
N7 C17 1.483(8) . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.373(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(7) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.520(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Cu2 I3 Cu3 59.94(2) . . ?
Cu2 I2 Cu3 58.512(19) . . ?
Cu1 I2 Cu2 62.72(2) . . ?
Cu1 I2 Cu3 59.70(2) . . ?
Cu1 I1 Cu3 61.67(2) . . ?
I3 Cu2 I2 118.46(3) . . ?
I3 Cu2 Cu1 107.36(2) . . ?
I3 Cu2 Cu3 60.82(2) . . ?
I2 Cu2 Cu1 57.96(2) . . ?
Cu3 Cu2 I2 62.15(2) . . ?
Cu3 Cu2 Cu1 59.33(2) . . ?
S1 Cu2 I3 116.48(3) . . ?
S1 Cu2 I2 103.25(3) . . ?
S1 Cu2 Cu1 57.46(3) . . ?
S1 Cu2 Cu3 110.55(3) . . ?
N4 Cu2 I3 104.09(10) 6_656 . ?
N4 Cu2 I2 100.72(10) 6_656 . ?
N4 Cu2 Cu1 147.83(10) 6_656 . ?
N4 Cu2 Cu3 135.90(10) 6_656 . ?
N4 Cu2 S1 112.99(10) 6_656 . ?
I2 Cu1 Cu2 59.32(2) . . ?
I2 Cu1 Cu3 62.24(2) . . ?
I1 Cu1 I2 116.10(3) . . ?
I1 Cu1 Cu2 109.05(3) . . ?
I1 Cu1 Cu3 61.04(2) . . ?
Cu3 Cu1 Cu2 58.24(2) . . ?
S1 Cu1 I2 101.22(3) . . ?
S1 Cu1 I1 120.44(3) . . ?
S1 Cu1 Cu2 53.51(3) . . ?
S1 Cu1 Cu3 106.06(3) . . ?
N6 Cu1 I2 107.82(10) 7_755 . ?
N6 Cu1 I1 116.29(10) 7_755 . ?
N6 Cu1 Cu2 132.97(10) 7_755 . ?
N6 Cu1 Cu3 160.98(11) 7_755 . ?
N6 Cu1 S1 91.49(10) 7_755 . ?
I3 Cu3 I2 114.43(3) . . ?
I3 Cu3 Cu1 108.54(3) . . ?
I1 Cu3 I3 110.56(2) . . ?
I1 Cu3 I2 109.14(2) . . ?
I1 Cu3 Cu1 57.29(2) . . ?
Cu2 Cu3 I3 59.23(2) . . ?
Cu2 Cu3 I2 59.34(2) . . ?
Cu2 Cu3 I1 109.42(3) . . ?
Cu2 Cu3 Cu1 62.42(2) . . ?
Cu1 Cu3 I2 58.06(2) . . ?
N5 Cu3 I3 101.92(11) 8_565 . ?
N5 Cu3 I2 103.99(11) 8_565 . ?
N5 Cu3 I1 116.72(11) 8_565 . ?
N5 Cu3 Cu2 133.85(11) 8_565 . ?
N5 Cu3 Cu1 148.99(11) 8_565 . ?
Cu2 S1 Cu1 69.03(3) . . ?
P1 S1 Cu2 100.39(5) . . ?
P1 S1 Cu1 116.32(5) . . ?
N1 P1 S1 112.09(13) . . ?
N1 P1 N3 106.31(17) . . ?
N1 P1 N2 108.35(17) . . ?
N3 P1 S1 114.56(13) . . ?
N2 P1 S1 112.92(13) . . ?
N2 P1 N3 101.88(17) . . ?
P1 N1 H1 108.2 . . ?
C1 N1 P1 125.4(3) . . ?
C1 N1 H1 109.2 . . ?
C12 N6 Cu1 120.3(3) . 7_765 ?
C13 N6 Cu1 121.7(3) . 7_765 ?
C13 N6 C12 117.8(4) . . ?
C2 N4 Cu2 121.5(3) . 6_556 ?
C2 N4 C3 118.1(3) . . ?
C3 N4 Cu2 120.2(3) . 6_556 ?
P1 N3 H3 109.2 . . ?
C11 N3 P1 123.3(3) . . ?
C11 N3 H3 109.3 . . ?
P1 N2 H2 108.8 . . ?
C6 N2 P1 126.2(3) . . ?
C6 N2 H2 108.6 . . ?
C7 N5 Cu3 120.9(3) . 8_566 ?
C7 N5 C8 117.3(4) . . ?
C8 N5 Cu3 121.6(3) . 8_566 ?
C2 C1 N1 119.0(3) . . ?
C5 C1 N1 122.1(3) . . ?
C5 C1 C2 118.9(4) . . ?
N6 C12 H12 118.7 . . ?
N6 C12 C11 122.6(4) . . ?
C11 C12 H12 118.7 . . ?
C12 C11 N3 118.4(3) . . ?
C15 C11 N3 122.9(4) . . ?
C15 C11 C12 118.7(4) . . ?
N4 C2 C1 122.6(4) . . ?
N4 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C7 C6 N2 117.7(4) . . ?
C7 C6 C10 118.2(4) . . ?
C10 C6 N2 124.1(4) . . ?
N6 C13 H13 118.5 . . ?
N6 C13 C14 123.0(4) . . ?
C14 C13 H13 118.5 . . ?
C1 C5 H5 121.0 . . ?
C4 C5 C1 118.0(4) . . ?
C4 C5 H5 121.0 . . ?
C11 C15 H15 120.7 . . ?
C11 C15 C14 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
N4 C3 H3A 118.8 . . ?
N4 C3 C4 122.3(4) . . ?
C4 C3 H3A 118.8 . . ?
C16 N7 C19 121.6(5) . . ?
C16 N7 C17 119.1(5) . . ?
C19 N7 C17 119.1(5) . . ?
N5 C7 C6 123.7(4) . . ?
N5 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
N5 C8 H8 118.5 . . ?
N5 C8 C9 122.9(4) . . ?
C9 C8 H8 118.5 . . ?
C6 C10 H10 120.9 . . ?
C9 C10 C6 118.2(4) . . ?
C9 C10 H10 120.9 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O1 C16 N7 125.9(5) . . ?
O1 C16 H16 117.1 . . ?
N7 C16 H16 117.1 . . ?
N7 C19 H19A 108.8 . . ?
N7 C19 H19B 108.8 . . ?
N7 C19 C20 114.0(5) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.0(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_date_sample_data_collection 2019-10-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.855
_oxdiff_exptl_absorpt_empirical_full_min 0.668
