# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_L2
_database_code_depnum_ccdc_archive 'CCDC 2048333'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@iith.ac.in
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H26 N4 S2'
_chemical_formula_sum            'C22 H26 N4 S2'
_chemical_formula_weight         410.61
_chemical_oxdiff_formula         C22H26N4S2ZnI2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.2395(6)
_cell_length_b                   15.3428(6)
_cell_length_c                   13.9990(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.344(5)
_cell_angle_gamma                90
_cell_volume                     2395.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.8190
_cell_measurement_theta_min      3.9740
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67217
_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_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.1386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876.7482
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9177
_diffrn_reflns_theta_full        69.8958
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         3.96
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9795
_diffrn_measured_fraction_theta_max 0.9795
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -33.00   1.00    2.56    --    0.00 -57.00   0.00   36
  2  ω    -20.00   6.00   1.00    2.56    --    0.00  57.00 150.00   26
  3  ω      8.00  33.00   1.00    2.56    --    0.00  57.00 150.00   25
  4  ω    -13.00  14.00   1.00    2.56    --    0.00 -57.00   0.00   27
  5  ω     33.00 111.00   1.00   10.23    --   54.00  57.00-120.00   78
  6  ω     56.00  89.00   1.00   10.23    --   54.00-125.00-180.00   33
  7  ω     58.00 123.00   1.00   10.23    --   54.00  57.00 -60.00   65
  8  ω     24.00  68.00   1.00   10.23    --   54.00 -57.00   0.00   44
  9  ω    -15.00  39.00   1.00   10.23    --   54.00 -57.00 150.00   54
 10  ω     37.00 117.00   1.00   10.23    --  108.00 -77.00  60.00   80
 11  ω    100.00 174.00   1.00   10.23    --  108.00 111.00  90.00   74
 12  ω     98.00 133.00   1.00   10.23    --  108.00  77.00  90.00   35
 13  ω     36.00  95.00   1.00   10.23    --  108.00-111.00  30.00   59
 14  ω     46.00  94.00   1.00   10.23    --  108.00-111.00-150.00   48
 15  ω    123.00 178.00   1.00   10.23    --  108.00 111.00   0.00   55
 16  ω     71.00  97.00   1.00   10.23    --  108.00-111.00  60.00   26
 17  ω     84.00 172.00   1.00   10.23    --  108.00  63.00-150.00   88
 18  ω     84.00 175.00   1.00   10.23    --  108.00  63.00-180.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0592677000
_diffrn_orient_matrix_UB_12      -0.0879036000
_diffrn_orient_matrix_UB_13      0.0031743000
_diffrn_orient_matrix_UB_21      -0.1230848000
_diffrn_orient_matrix_UB_22      0.0371709000
_diffrn_orient_matrix_UB_23      -0.0730597000
_diffrn_orient_matrix_UB_31      0.0201350000
_diffrn_orient_matrix_UB_32      -0.0311434000
_diffrn_orient_matrix_UB_33      -0.0961868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3138
_reflns_number_total             4441
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.1516
_refine_diff_density_min         -0.2666
_refine_diff_density_rms         0.0418
_refine_ls_d_res_high            0.8209
_refine_ls_d_res_low             11.1512
_refine_ls_goodness_of_fit_ref   1.0269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.0269
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+0.0674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1400
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Others
 Fixed U11: O1(-8.553428)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C6(H6), C5(H5), C4(H4), C17(H17), C16(H16), C15(H15)
4.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C9(H9a,H9b,H9c), C22(H22a,H22b,H22c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
N1 N 0.55662(13) 0.19228(9) 0.50593(11) 0.0585(4) Uani 1.000000 .
N2 N 0.40521(13) 0.27801(10) 0.41760(11) 0.0629(4) Uani 1.000000 .
N3 N 0.70411(13) 0.20263(10) 0.72878(11) 0.0604(4) Uani 1.000000 .
C2 C 0.60480(16) 0.26793(12) 0.48504(12) 0.0560(4) Uani 1.000000 .
C19 C 0.64585(16) 0.27458(12) 0.74635(12) 0.0572(4) Uani 1.000000 .
C14 C 0.73381(18) 0.33528(13) 0.80009(14) 0.0641(5) Uani 1.000000 .
C7 C 0.50920(16) 0.32224(12) 0.42903(13) 0.0587(4) Uani 1.000000 .
C1 C 0.43444(17) 0.19821(12) 0.46515(14) 0.0636(5) Uani 1.000000 .
N4 N 0.84307(14) 0.29959(12) 0.81188(12) 0.0707(4) Uani 1.000000 .
C3 C 0.72260(17) 0.29138(14) 0.50925(14) 0.0682(5) Uani 1.000000 .
H3 H 0.78616(17) 0.25457(14) 0.54707(14) 0.0819(6) Uiso 1.000000 R
C18 C 0.52579(18) 0.28926(14) 0.72072(15) 0.0678(5) Uani 1.000000 .
H18 H 0.46760(18) 0.24840(14) 0.68366(15) 0.0813(6) Uiso 1.000000 R
C11 C 0.62608(19) 0.11802(12) 0.56454(15) 0.0692(5) Uani 1.000000 .
H11a H 0.58391(19) 0.06461(12) 0.53368(15) 0.0831(6) Uiso 1.000000 R
H11b H 0.70285(19) 0.11702(12) 0.55964(15) 0.0831(6) Uiso 1.000000 R
C13 C 0.82505(17) 0.21856(15) 0.76863(15) 0.0703(5) Uani 1.000000 .
C6 C 0.5296(2) 0.40357(13) 0.39554(15) 0.0724(5) Uani 1.000000 .
H6 H 0.4665(2) 0.44107(13) 0.35877(15) 0.0869(7) Uiso 1.000000 R
C12 C 0.6468(2) 0.12191(13) 0.67882(15) 0.0711(5) Uani 1.000000 .
H12a H 0.6967(2) 0.07312(13) 0.71581(15) 0.0854(6) Uiso 1.000000 R
H12b H 0.5704(2) 0.11637(13) 0.68394(15) 0.0854(6) Uiso 1.000000 R
C5 C 0.6463(2) 0.42651(15) 0.41874(16) 0.0823(6) Uani 1.000000 .
H5 H 0.6619(2) 0.48023(15) 0.39626(16) 0.0988(8) Uiso 1.000000 R
C4 C 0.7412(2) 0.37188(16) 0.47463(17) 0.0807(6) Uani 1.000000 .
H4 H 0.8190(2) 0.38979(16) 0.48915(17) 0.0968(7) Uiso 1.000000 R
C17 C 0.4962(2) 0.36747(17) 0.75270(17) 0.0827(7) Uani 1.000000 .
H17 H 0.4162(2) 0.37982(17) 0.73700(17) 0.0993(8) Uiso 1.000000 R
C16 C 0.5834(2) 0.42767(15) 0.80765(18) 0.0868(7) Uani 1.000000 .
H16 H 0.5606(2) 0.47945(15) 0.82877(18) 0.1042(8) Uiso 1.000000 R
C15 C 0.7027(2) 0.41356(14) 0.83210(16) 0.0781(6) Uani 1.000000 .
H15 H 0.7605(2) 0.45483(14) 0.86869(16) 0.0938(7) Uiso 1.000000 R
C8 C 0.28137(18) 0.30997(15) 0.36545(16) 0.0768(6) Uani 1.000000 .
H8 H 0.22880(18) 0.26395(15) 0.37106(16) 0.0922(7) Uiso 1.000000 R
C20 C 0.9626(2) 0.34056(19) 0.86121(19) 0.0947(8) Uani 1.000000 .
H20 H 1.0197(2) 0.30137(19) 0.85048(19) 0.1137(9) Uiso 1.000000 R
C10 C 0.2466(2) 0.3257(2) 0.24958(17) 0.1062(9) Uani 1.000000 .
H10a H 0.2935(14) 0.3728(9) 0.24112(18) 0.1593(14) Uiso 1.000000 GR
H10b H 0.2611(18) 0.2739(5) 0.2182(4) 0.1593(14) Uiso 1.000000 GR
H10c H 0.1630(5) 0.3405(14) 0.2160(4) 0.1593(14) Uiso 1.000000 GR
C9 C 0.2635(2) 0.3896(2) 0.4221(2) 0.1229(11) Uani 1.000000 .
H9a H 0.288(2) 0.3762(5) 0.4950(5) 0.1844(17) Uiso 1.000000 GR
H9b H 0.3108(17) 0.4370(5) 0.4151(16) 0.1844(17) Uiso 1.000000 GR
H9c H 0.1803(4) 0.4058(10) 0.3920(13) 0.1844(17) Uiso 1.000000 GR
C22 C 1.0004(3) 0.3491(3) 0.9783(2) 0.1362(13) Uani 1.000000 .
H22a H 0.9457(15) 0.3869(15) 0.9914(2) 0.2044(19) Uiso 1.000000 GR
H22b H 1.000(3) 0.2926(3) 1.0076(4) 0.2044(19) Uiso 1.000000 GR
H22c H 1.0799(10) 0.3730(18) 1.0100(4) 0.2044(19) Uiso 1.000000 GR
C21 C 0.9660(3) 0.4266(2) 0.8096(3) 0.1433(14) Uani 1.000000 .
H21a H 0.941(2) 0.4179(4) 0.7356(4) 0.215(2) Uiso 1.000000 GR
H21b H 0.9133(19) 0.4673(6) 0.8213(18) 0.215(2) Uiso 1.000000 GR
H21c H 1.0463(6) 0.4491(9) 0.8391(16) 0.215(2) Uiso 1.000000 GR
S1 S 0.34149(6) 0.12210(4) 0.47374(5) 0.0929(2) Uani 1.000000 .
S2 S 0.92728(6) 0.14978(5) 0.76187(6) 0.1079(3) Uani 1.000000 .


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
N1 C2 1.387(2) . ?
N1 C1 1.366(2) . ?
N1 C11 1.456(2) . ?
N2 C7 1.392(2) . ?
N2 C1 1.369(2) . ?
N2 C8 1.469(2) . ?
N3 C19 1.390(2) . ?
N3 C13 1.372(2) . ?
N3 C12 1.453(2) . ?
C2 C7 1.386(2) . ?
C2 C3 1.386(2) . ?
C19 C14 1.387(3) . ?
C19 C18 1.380(3) . ?
C14 N4 1.391(2) . ?
C14 C15 1.389(3) . ?
C7 C6 1.391(3) . ?
C1 S1 1.669(2) . ?
N4 C13 1.360(3) . ?
N4 C20 1.476(3) . ?
C3 C4 1.379(3) . ?
C18 C17 1.380(3) . ?
C11 C12 1.514(3) . ?
C13 S2 1.669(2) . ?
C6 C5 1.374(3) . ?
C5 C4 1.383(3) . ?
C17 C16 1.381(3) . ?
C16 C15 1.373(3) . ?
C8 C10 1.517(3) . ?
C8 C9 1.521(3) . ?
C20 C22 1.514(3) . ?
C20 C21 1.514(4) . ?

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
C1 N1 C2 110.09(15) . . ?
C11 N1 C2 125.01(16) . . ?
C11 N1 C1 124.89(16) . . ?
C1 N2 C7 109.68(15) . . ?
C8 N2 C7 126.97(17) . . ?
C8 N2 C1 123.33(17) . . ?
C13 N3 C19 109.44(16) . . ?
C12 N3 C19 125.52(16) . . ?
C12 N3 C13 125.02(17) . . ?
C7 C2 N1 106.82(16) . . ?
C3 C2 N1 130.98(18) . . ?
C3 C2 C7 122.19(18) . . ?
C14 C19 N3 106.80(16) . . ?
C18 C19 N3 130.73(18) . . ?
C18 C19 C14 122.45(18) . . ?
N4 C14 C19 107.06(17) . . ?
C15 C14 C19 120.1(2) . . ?
C15 C14 N4 132.9(2) . . ?
C2 C7 N2 106.88(16) . . ?
C6 C7 N2 132.92(18) . . ?
C6 C7 C2 120.19(18) . . ?
N2 C1 N1 106.52(16) . . ?
S1 C1 N1 125.77(15) . . ?
S1 C1 N2 127.70(15) . . ?
C13 N4 C14 109.60(16) . . ?
C20 N4 C14 127.4(2) . . ?
C20 N4 C13 123.02(19) . . ?
C4 C3 C2 116.9(2) . . ?
C17 C18 C19 116.8(2) . . ?
C12 C11 N1 111.67(16) . . ?
N4 C13 N3 107.08(17) . . ?
S2 C13 N3 124.94(17) . . ?
S2 C13 N4 127.97(16) . . ?
C5 C6 C7 117.6(2) . . ?
C11 C12 N3 112.29(16) . . ?
C4 C5 C6 121.8(2) . . ?
C5 C4 C3 121.3(2) . . ?
C16 C17 C18 121.0(2) . . ?
C15 C16 C17 122.2(2) . . ?
C16 C15 C14 117.4(2) . . ?
C10 C8 N2 111.22(18) . . ?
C9 C8 N2 110.48(17) . . ?
C9 C8 C10 113.1(2) . . ?
C22 C20 N4 110.2(2) . . ?
C21 C20 N4 111.4(2) . . ?
C21 C20 C22 112.7(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 164.4 34.2 ?
2 0.000 0.500 0.500 164.4 34.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2048335'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@iith.ac.in
_chemical_formula_moiety         'C44 H52 Cu N8 S4, B F4'
_chemical_formula_sum            'C44 H52 B Cu F4 N8 S4'
_chemical_formula_weight         971.58
_chemical_oxdiff_formula         C22H26N4S2CuBF4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   33.0313(4)
_cell_length_b                   13.34528(14)
_cell_length_c                   22.2766(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7456(10)
_cell_angle_gamma                90
_cell_volume                     9808.51(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.7890
_cell_measurement_theta_min      3.5660
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79620
_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_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3158
_exptl_crystal_description       plate
_exptl_crystal_F_000             4053.6175
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17505
_diffrn_reflns_theta_full        69.9154
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         2.68
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9722
_diffrn_measured_fraction_theta_max 0.9722
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  58.00   1.00    3.83    --    0.00  57.00  90.00   26
  2  ω    -22.00  22.00   1.00    3.83    --    0.00  57.00  90.00   44
  3  ω     -3.00  32.00   1.00    3.83    --    0.00  57.00-180.00   35
  4  ω     43.00 122.00   1.00   15.31    --   54.00  57.00  60.00   79
  5  ω     -3.00  70.00   1.00   15.31    --   54.00 -57.00  90.00   73
  6  ω     32.00  58.00   1.00   15.31    --   54.00 -99.00 120.00   26
  7  ω     49.00 112.00   1.00   15.31    --   54.00-125.00 -30.00   63
  8  ω     12.00  74.00   1.00   15.31    --   54.00 -57.00 150.00   62
  9  ω    102.00 178.00   1.00   15.31    --  108.00 111.00 120.00   76
 10  ω     87.00 178.00   1.00   15.31    --  108.00  50.00 -90.00   91
 11  ω     41.00  84.00   1.00   15.31    --  108.00 -63.00 120.00   43
 12  ω    109.00 156.00   1.00   15.31    --  108.00 111.00-180.00   47
 13  ω     58.00 125.00   1.00   15.31    --  108.00 -50.00 120.00   67
 14  ω     67.00 105.00   1.00   15.31    --  108.00-111.00-120.00   38
 15  ω     70.00 136.00   1.00   15.31    --  108.00 -77.00   0.00   66
 16  ω    123.00 149.00   1.00   15.31    --  108.00 178.00  30.00   26
 17  ω     75.00 102.00   1.00   15.31    --  108.00 178.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145040000
_diffrn_orient_matrix_UB_12      -0.0561215000
_diffrn_orient_matrix_UB_13      0.0555016000
_diffrn_orient_matrix_UB_21      -0.0436699000
_diffrn_orient_matrix_UB_22      0.0005155000
_diffrn_orient_matrix_UB_23      -0.0274588000
_diffrn_orient_matrix_UB_31      0.0078076000
_diffrn_orient_matrix_UB_32      -0.1009420000
_diffrn_orient_matrix_UB_33      -0.0309560000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              39
_reflns_limit_h_min              -39
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                7358
_reflns_number_total             9042
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.4847
_refine_diff_density_min         -0.6639
_refine_diff_density_rms         0.0662
_refine_ls_d_res_high            0.8208
_refine_ls_d_res_low             16.4967
_refine_ls_goodness_of_fit_ref   1.0500
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²+9.5494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1726
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C22(H22), C25(H25), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C14(H14a,H14b), C34(H34a,H34b), C35(H35a,H35b)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C19(H19), C12(H12), C11(H11), C9(H9), C32(H32),
 C37(H37), C31(H31), C29(H29), C38(H38), C39(H39), C40(H40), C10(H10), C30(H30)
2.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c),
 C27(H27a,H27b,H27c), C44(H44a,H44b,H44c), C26(H26a,H26b,H26c), C43(H43a,H43b,
 H43c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cu1 Cu 0.129981(13) 0.26650(4) 0.13164(2) 0.06032(17) Uani 1.000000 .
S3 S 0.06344(2) 0.30657(7) 0.15149(3) 0.0580(2) Uani 1.000000 .
S2 S 0.16096(3) 0.20937(6) 0.22234(3) 0.0586(2) Uani 1.000000 .
S4 S 0.13404(2) 0.11539(6) 0.07494(4) 0.0590(2) Uani 1.000000 .
S1 S 0.16759(3) 0.40295(7) 0.09356(4) 0.0628(2) Uani 1.000000 .
N1 N 0.24162(7) 0.3479(2) 0.14239(11) 0.0563(6) Uani 1.000000 .
N2 N 0.20734(7) 0.44777(19) 0.19925(11) 0.0530(6) Uani 1.000000 .
C1 C 0.20640(9) 0.3995(2) 0.14595(13) 0.0515(7) Uani 1.000000 .
C2 C 0.16547(8) 0.2805(2) 0.28435(13) 0.0501(6) Uani 1.000000 .
C16 C 0.16407(9) 0.4073(2) 0.35150(13) 0.0529(7) Uani 1.000000 .
N3 N 0.18010(8) 0.2466(2) 0.33901(11) 0.0586(6) Uani 1.000000 .
C17 C 0.15883(10) 0.4984(3) 0.37987(15) 0.0620(8) Uani 1.000000 .
H17 H 0.14819(10) 0.5539(3) 0.35932(15) 0.0744(10) Uiso 1.000000 R
C15 C 0.14114(9) 0.4477(2) 0.24524(14) 0.0531(7) Uani 1.000000 .
H15a H 0.12109(9) 0.4920(2) 0.26139(14) 0.0637(8) Uiso 1.000000 R
H15b H 0.12796(9) 0.4097(2) 0.21275(14) 0.0637(8) Uiso 1.000000 R
C13 C 0.24295(9) 0.4243(3) 0.23184(15) 0.0629(8) Uani 1.000000 .
C5 C 0.25125(11) 0.2833(3) 0.09132(16) 0.0686(9) Uani 1.000000 .
H5 H 0.22901(11) 0.2905(3) 0.06090(16) 0.0823(11) Uiso 1.000000 R
C8 C 0.26471(9) 0.3615(3) 0.19606(15) 0.0649(8) Uani 1.000000 .
C18 C 0.17020(11) 0.5026(3) 0.44018(17) 0.0723(10) Uani 1.000000 .
H18 H 0.16761(11) 0.5627(3) 0.46084(17) 0.0868(12) Uiso 1.000000 R
C20 C 0.19018(13) 0.3287(4) 0.44209(17) 0.0810(11) Uani 1.000000 .
H20 H 0.20036(13) 0.2732(4) 0.46304(17) 0.0972(13) Uiso 1.000000 R
C14 C 0.17483(11) 0.5101(2) 0.22040(16) 0.0624(8) Uani 1.000000 .
H14a H 0.18568(11) 0.5548(2) 0.25150(16) 0.0749(10) Uiso 1.000000 R
H14b H 0.16386(11) 0.5508(2) 0.18743(16) 0.0749(10) Uiso 1.000000 R
C6 C 0.25216(15) 0.1746(3) 0.1106(2) 0.0962(14) Uani 1.000000 .
H6a H 0.2762(6) 0.1622(8) 0.1354(14) 0.144(2) Uiso 1.000000 GR
H6b H 0.2287(6) 0.1602(8) 0.1329(15) 0.144(2) Uiso 1.000000 GR
H6c H 0.2521(12) 0.1324(3) 0.0757(2) 0.144(2) Uiso 1.000000 GR
C22 C 0.19304(13) 0.1417(3) 0.34996(17) 0.0775(11) Uani 1.000000 .
H22 H 0.19192(13) 0.1078(3) 0.31089(17) 0.0930(13) Uiso 1.000000 R
C19 C 0.18530(13) 0.4199(4) 0.47036(17) 0.0836(12) Uani 1.000000 .
H19 H 0.19247(13) 0.4254(4) 0.51111(17) 0.1004(14) Uiso 1.000000 R
C7 C 0.28932(14) 0.3179(4) 0.06304(19) 0.0967(15) Uani 1.000000 .
H7a H 0.2852(4) 0.3839(13) 0.0467(16) 0.145(2) Uiso 1.000000 GR
H7b H 0.3112(3) 0.319(3) 0.0929(5) 0.145(2) Uiso 1.000000 GR
H7c H 0.2958(7) 0.2725(17) 0.0315(12) 0.145(2) Uiso 1.000000 GR
C12 C 0.25751(12) 0.4539(4) 0.28819(18) 0.0875(13) Uani 1.000000 .
H12 H 0.24295(12) 0.4968(4) 0.31195(18) 0.1050(16) Uiso 1.000000 R
C11 C 0.29470(14) 0.4164(6) 0.3073(2) 0.123(2) Uani 1.000000 .
H11 H 0.30541(14) 0.4336(6) 0.3453(2) 0.148(3) Uiso 1.000000 R
C23 C 0.23586(16) 0.1374(5) 0.3736(3) 0.1155(19) Uani 1.000000 .
H23a H 0.2526(3) 0.176(3) 0.3481(12) 0.173(3) Uiso 1.000000 GR
H23b H 0.2378(3) 0.165(3) 0.4136(9) 0.173(3) Uiso 1.000000 GR
H23c H 0.2449(5) 0.0690(5) 0.375(2) 0.173(3) Uiso 1.000000 GR
C9 C 0.30226(12) 0.3245(5) 0.2157(2) 0.0975(15) Uani 1.000000 .
H9 H 0.31701(12) 0.2818(5) 0.1920(2) 0.1170(18) Uiso 1.000000 R
C24 C 0.1634(2) 0.0886(4) 0.3886(3) 0.133(2) Uani 1.000000 .
H24a H 0.1661(12) 0.114(3) 0.4289(6) 0.199(3) Uiso 1.000000 GR
H24b H 0.1363(2) 0.100(3) 0.3726(14) 0.199(3) Uiso 1.000000 GR
H24c H 0.1691(11) 0.0181(6) 0.389(2) 0.199(3) Uiso 1.000000 GR
N4 N 0.15564(7) 0.37926(18) 0.29191(11) 0.0494(5) Uani 1.000000 .
C28 C -0.02978(9) 0.3806(2) 0.04840(14) 0.0510(6) Uani 1.000000 .
C34 C 0.06628(9) 0.2015(2) -0.01613(12) 0.0474(6) Uani 1.000000 .
H34a H 0.04525(9) 0.1979(2) -0.04797(12) 0.0568(7) Uiso 1.000000 R
H34b H 0.09150(9) 0.1797(2) -0.03249(12) 0.0568(7) Uiso 1.000000 R
C33 C -0.00136(8) 0.3682(2) 0.00529(13) 0.0465(6) Uani 1.000000 .
C3 C 0.02940(8) 0.3371(2) 0.09533(12) 0.0465(6) Uani 1.000000 .
C35 C 0.07069(8) 0.3094(2) 0.00510(12) 0.0465(6) Uani 1.000000 .
H35a H 0.09433(8) 0.3151(2) 0.03246(12) 0.0558(7) Uiso 1.000000 R
H35b H 0.07481(8) 0.3525(2) -0.02914(12) 0.0558(7) Uiso 1.000000 R
C25 C -0.02786(10) 0.3588(3) 0.16361(14) 0.0589(8) Uani 1.000000 .
H25 H -0.00598(10) 0.3389(3) 0.19243(14) 0.0707(9) Uiso 1.000000 R
N7 N 0.05603(7) 0.13459(17) 0.03265(10) 0.0457(5) Uani 1.000000 .
N6 N 0.03495(7) 0.34260(17) 0.03536(10) 0.0440(5) Uani 1.000000 .
N8 N 0.06243(8) 0.03726(19) 0.11165(11) 0.0533(6) Uani 1.000000 .
N5 N -0.01001(7) 0.36052(19) 0.10376(10) 0.0492(5) Uani 1.000000 .
C4 C 0.08296(9) 0.0943(2) 0.07339(13) 0.0478(6) Uani 1.000000 .
C32 C -0.01047(10) 0.3799(2) -0.05574(14) 0.0569(7) Uani 1.000000 .
H32 H 0.00896(10) 0.3713(2) -0.08416(14) 0.0683(9) Uiso 1.000000 R
C41 C 0.02115(9) 0.0427(2) 0.09596(13) 0.0498(6) Uani 1.000000 .
C36 C 0.01697(8) 0.1049(2) 0.04584(13) 0.0477(6) Uani 1.000000 .
C37 C -0.02055(9) 0.1256(2) 0.01783(14) 0.0544(7) Uani 1.000000 .
H37 H -0.02316(9) 0.1671(2) -0.01563(14) 0.0653(8) Uiso 1.000000 R
C27 C -0.05979(13) 0.2791(3) 0.16623(19) 0.0808(11) Uani 1.000000 .
H27a H -0.0823(4) 0.2960(13) 0.1393(11) 0.1212(17) Uiso 1.000000 GR
H27b H -0.0487(3) 0.2159(6) 0.1546(14) 0.1212(17) Uiso 1.000000 GR
H27c H -0.0688(7) 0.2743(17) 0.2065(4) 0.1212(17) Uiso 1.000000 GR
C31 C -0.05044(11) 0.4053(3) -0.07198(16) 0.0692(9) Uani 1.000000 .
H31 H -0.05821(11) 0.4134(3) -0.11236(16) 0.0830(11) Uiso 1.000000 R
C29 C -0.06931(10) 0.4061(3) 0.03175(16) 0.0634(8) Uani 1.000000 .
H29 H -0.08874(10) 0.4146(3) 0.06019(16) 0.0760(10) Uiso 1.000000 R
C42 C 0.08149(12) -0.0195(3) 0.16253(16) 0.0692(9) Uani 1.000000 .
H42 H 0.11072(12) -0.0069(3) 0.16262(16) 0.0831(11) Uiso 1.000000 R
C44 C 0.06677(15) 0.0182(4) 0.22232(16) 0.0907(13) Uani 1.000000 .
H44a H 0.0714(10) 0.0891(6) 0.2255(7) 0.1361(19) Uiso 1.000000 GR
H44b H 0.0383(3) 0.005(2) 0.2243(7) 0.1361(19) Uiso 1.000000 GR
H44c H 0.0813(8) -0.015(2) 0.25474(17) 0.1361(19) Uiso 1.000000 GR
C38 C -0.05372(10) 0.0813(3) 0.04209(17) 0.0630(8) Uani 1.000000 .
H38 H -0.07936(10) 0.0934(3) 0.02449(17) 0.0757(10) Uiso 1.000000 R
C21 C 0.17927(10) 0.3233(3) 0.38121(14) 0.0600(8) Uani 1.000000 .
C39 C -0.04998(10) 0.0193(3) 0.09205(17) 0.0649(8) Uani 1.000000 .
H39 H -0.07313(10) -0.0090(3) 0.10716(17) 0.0779(10) Uiso 1.000000 R
C40 C -0.01288(11) -0.0013(2) 0.11964(15) 0.0616(8) Uani 1.000000 .
H40 H -0.01053(11) -0.0431(2) 0.15301(15) 0.0739(9) Uiso 1.000000 R
C26 C -0.04078(13) 0.4609(3) 0.18181(18) 0.0816(11) Uani 1.000000 .
H26a H -0.0182(3) 0.5061(6) 0.1805(14) 0.1223(17) Uiso 1.000000 GR
H26b H -0.0623(7) 0.4838(10) 0.1547(9) 0.1223(17) Uiso 1.000000 GR
H26c H -0.0501(9) 0.4586(6) 0.2219(6) 0.1223(17) Uiso 1.000000 GR
C43 C 0.07512(17) -0.1319(3) 0.1521(2) 0.0955(14) Uani 1.000000 .
H43a H 0.04667(19) -0.1468(5) 0.1514(17) 0.143(2) Uiso 1.000000 GR
H43b H 0.0858(10) -0.1505(6) 0.1144(8) 0.143(2) Uiso 1.000000 GR
H43c H 0.0889(10) -0.1688(3) 0.1840(9) 0.143(2) Uiso 1.000000 GR
C10 C 0.31655(13) 0.3539(6) 0.2716(2) 0.129(2) Uani 1.000000 .
H10 H 0.34178(13) 0.3311(6) 0.2859(2) 0.155(3) Uiso 1.000000 R
C30 C -0.07872(11) 0.4185(3) -0.02876(18) 0.0735(10) Uani 1.000000 .
H30 H -0.10505(11) 0.4364(3) -0.04101(18) 0.0882(11) Uiso 1.000000 R
B1 B 0.09290(13) 0.2631(3) -0.17215(19) 0.0643(10) Uani 1.000000 .
F2 F 0.1157(2) 0.2886(5) -0.1212(2) 0.237(3) Uani 1.000000 .
F3 F 0.0596(2) 0.2922(6) -0.1539(3) 0.261(4) Uani 1.000000 .
F1 F 0.10982(13) 0.3126(3) -0.21659(14) 0.1379(12) Uani 1.000000 .
F4 F 0.09988(17) 0.1687(3) -0.1738(2) 0.188(2) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.3249(8) . ?
Cu1 S2 2.3478(9) . ?
Cu1 S4 2.3867(9) . ?
Cu1 S1 2.3832(10) . ?
S3 C3 1.691(3) . ?
S2 C2 1.677(3) . ?
S4 C4 1.709(3) . ?
S1 C1 1.693(3) . ?
N1 C1 1.357(4) . ?
N1 C5 1.474(4) . ?
N1 C8 1.399(4) . ?
N2 C1 1.350(4) . ?
N2 C13 1.388(4) . ?
N2 C14 1.455(4) . ?
C2 N3 1.365(4) . ?
C2 N4 1.370(4) . ?
C16 C17 1.386(4) . ?
C16 N4 1.394(4) . ?
C16 C21 1.383(5) . ?
N3 C22 1.480(5) . ?
N3 C21 1.391(4) . ?
C17 C18 1.379(5) . ?
C15 C14 1.516(4) . ?
C15 N4 1.448(4) . ?
C13 C8 1.381(5) . ?
C13 C12 1.380(5) . ?
C5 C6 1.513(6) . ?
C5 C7 1.505(5) . ?
C8 C9 1.386(5) . ?
C18 C19 1.374(6) . ?
C20 C19 1.383(6) . ?
C20 C21 1.389(5) . ?
C22 C23 1.487(6) . ?
C22 C24 1.510(7) . ?
C12 C11 1.375(7) . ?
C11 C10 1.381(8) . ?
C9 C10 1.367(6) . ?
C28 C33 1.384(4) . ?
C28 N5 1.394(4) . ?
C28 C29 1.383(4) . ?
C34 C35 1.520(4) . ?
C34 N7 1.459(4) . ?
C33 N6 1.388(4) . ?
C33 C32 1.387(4) . ?
C3 N6 1.359(3) . ?
C3 N5 1.360(3) . ?
C35 N6 1.456(3) . ?
C25 N5 1.484(4) . ?
C25 C27 1.501(5) . ?
C25 C26 1.490(5) . ?
N7 C4 1.352(4) . ?
N7 C36 1.394(4) . ?
N8 C4 1.350(4) . ?
N8 C41 1.393(4) . ?
N8 C42 1.479(4) . ?
C32 C31 1.394(5) . ?
C41 C36 1.393(4) . ?
C41 C40 1.394(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.377(5) . ?
C31 C30 1.384(5) . ?
C29 C30 1.379(5) . ?
C42 C44 1.525(5) . ?
C42 C43 1.530(6) . ?
C38 C39 1.388(5) . ?
C39 C40 1.372(5) . ?
B1 F2 1.375(7) . ?
B1 F3 1.254(6) . ?
B1 F1 1.335(5) . ?
B1 F4 1.282(5) . ?

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
S2 Cu1 S3 106.74(3) . . ?
S4 Cu1 S3 111.88(3) . . ?
S4 Cu1 S2 98.50(3) . . ?
S1 Cu1 S3 113.92(4) . . ?
S1 Cu1 S2 109.96(3) . . ?
S1 Cu1 S4 114.45(4) . . ?
C3 S3 Cu1 121.05(10) . . ?
C2 S2 Cu1 122.91(11) . . ?
C4 S4 Cu1 93.98(10) . . ?
C1 S1 Cu1 97.12(10) . . ?
C5 N1 C1 124.0(3) . . ?
C8 N1 C1 108.5(3) . . ?
C8 N1 C5 127.4(3) . . ?
C13 N2 C1 109.6(3) . . ?
C14 N2 C1 124.9(3) . . ?
C14 N2 C13 125.4(3) . . ?
N1 C1 S1 126.6(2) . . ?
N2 C1 S1 125.3(2) . . ?
N2 C1 N1 108.1(3) . . ?
N3 C2 S2 124.2(2) . . ?
N4 C2 S2 129.3(2) . . ?
N4 C2 N3 106.5(3) . . ?
N4 C16 C17 130.2(3) . . ?
C21 C16 C17 122.9(3) . . ?
C21 C16 N4 106.8(3) . . ?
C22 N3 C2 123.2(3) . . ?
C21 N3 C2 110.0(3) . . ?
C21 N3 C22 126.8(3) . . ?
C18 C17 C16 116.5(4) . . ?
N4 C15 C14 112.7(3) . . ?
C8 C13 N2 106.6(3) . . ?
C12 C13 N2 131.4(3) . . ?
C12 C13 C8 122.0(3) . . ?
C6 C5 N1 110.1(3) . . ?
C7 C5 N1 111.1(3) . . ?
C7 C5 C6 114.0(4) . . ?
C13 C8 N1 107.2(3) . . ?
C9 C8 N1 131.8(3) . . ?
C9 C8 C13 121.1(3) . . ?
C19 C18 C17 121.3(4) . . ?
C21 C20 C19 117.3(4) . . ?
C15 C14 N2 111.7(3) . . ?
C23 C22 N3 110.9(4) . . ?
C24 C22 N3 110.4(4) . . ?
C24 C22 C23 114.2(4) . . ?
C20 C19 C18 122.1(4) . . ?
C11 C12 C13 116.4(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C9 C8 116.7(4) . . ?
C16 N4 C2 109.7(3) . . ?
C15 N4 C2 126.2(2) . . ?
C15 N4 C16 124.0(3) . . ?
N5 C28 C33 106.6(2) . . ?
C29 C28 C33 120.4(3) . . ?
C29 C28 N5 132.9(3) . . ?
N7 C34 C35 111.7(2) . . ?
N6 C33 C28 107.1(2) . . ?
C32 C33 C28 123.0(3) . . ?
C32 C33 N6 130.0(3) . . ?
N6 C3 S3 128.6(2) . . ?
N5 C3 S3 124.0(2) . . ?
N5 C3 N6 107.4(2) . . ?
N6 C35 C34 111.4(2) . . ?
C27 C25 N5 110.9(3) . . ?
C26 C25 N5 111.2(3) . . ?
C26 C25 C27 115.3(3) . . ?
C4 N7 C34 125.1(2) . . ?
C36 N7 C34 125.5(2) . . ?
C36 N7 C4 109.4(2) . . ?
C3 N6 C33 109.5(2) . . ?
C35 N6 C33 123.5(2) . . ?
C35 N6 C3 126.1(2) . . ?
C41 N8 C4 109.1(2) . . ?
C42 N8 C4 124.4(3) . . ?
C42 N8 C41 126.5(3) . . ?
C3 N5 C28 109.4(2) . . ?
C25 N5 C28 127.5(2) . . ?
C25 N5 C3 123.0(2) . . ?
N7 C4 S4 124.4(2) . . ?
N8 C4 S4 127.3(2) . . ?
N8 C4 N7 108.3(2) . . ?
C31 C32 C33 116.1(3) . . ?
C36 C41 N8 106.9(2) . . ?
C40 C41 N8 132.9(3) . . ?
C40 C41 C36 120.2(3) . . ?
C41 C36 N7 106.3(2) . . ?
C37 C36 N7 131.6(3) . . ?
C37 C36 C41 122.1(3) . . ?
C38 C37 C36 116.6(3) . . ?
C30 C31 C32 120.8(3) . . ?
C30 C29 C28 117.2(3) . . ?
C44 C42 N8 111.0(3) . . ?
C43 C42 N8 109.6(3) . . ?
C43 C42 C44 114.2(4) . . ?
C39 C38 C37 121.9(3) . . ?
N3 C21 C16 106.9(3) . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 N3 133.3(3) . . ?
C40 C39 C38 121.5(3) . . ?
C39 C40 C41 117.7(3) . . ?
C9 C10 C11 122.1(4) . . ?
C29 C30 C31 122.5(3) . . ?
F3 B1 F2 96.4(5) . . ?
F1 B1 F2 104.9(4) . . ?
F1 B1 F3 119.5(4) . . ?
F4 B1 F2 100.1(5) . . ?
F4 B1 F3 118.4(5) . . ?
F4 B1 F1 112.5(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2048334'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@iith.ac.in
_chemical_formula_moiety         'C44 H52 Cu N8 Se4, B F4'
_chemical_formula_sum            'C44 H52 B Cu F4 N8 Se4'
_chemical_formula_weight         1159.16
_chemical_oxdiff_formula         'C44H52CuN8Se4B F4'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   33.4425(4)
_cell_length_b                   13.3162(2)
_cell_length_c                   22.4856(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9405(11)
_cell_angle_gamma                90
_cell_volume                     10007.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.4480
_cell_measurement_theta_min      2.6440
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62734
_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_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5386
_exptl_crystal_description       plate
_exptl_crystal_F_000             4593.3362
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18435
_diffrn_reflns_theta_full        73.4972
_diffrn_reflns_theta_max         73.50
_diffrn_reflns_theta_min         2.64
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9206
_diffrn_measured_fraction_theta_max 0.9206
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  72.00   1.00    3.67    --    0.00  38.00 150.00   31
  2  ω    -37.00 -12.00   1.00    3.67    --    0.00 113.00-164.00   25
  3  ω    -18.00  26.00   1.00    3.67    --    0.00  38.00 150.00   44
  4  ω     34.00  84.00   1.00   14.71    --   54.00  57.00   0.00   50
  5  ω     33.00  76.00   1.00   14.71    --   54.00 -57.00 -30.00   43
  6  ω     39.00  65.00   1.00   14.71    --   54.00-125.00-180.00   26
  7  ω    -18.00  78.00   1.00   14.71    --   54.00 -38.00  60.00   96
  8  ω     10.00  98.00   1.00   14.71    --   54.00 -99.00-120.00   88
  9  ω     84.00 136.00   1.00   14.71    --  108.00 178.00  60.00   52
 10  ω     81.00 177.00   1.00   14.71    --  108.00  77.00  30.00   96
 11  ω    109.00 135.00   1.00   14.71    --  108.00  50.00  90.00   26
 12  ω     37.00 138.00   1.00   14.71    --  108.00 -77.00-180.00  101
 13  ω     88.00 175.00   1.00   14.71    --  108.00  63.00 -60.00   87
 14  ω    121.00 152.00   1.00   14.71    --  108.00 111.00 -90.00   31
 15  ω     69.00 104.00   1.00   14.71    --  108.00 -63.00 -60.00   35
 16  ω     59.00 143.00   1.00   14.71    --  108.00 178.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392915000
_diffrn_orient_matrix_UB_12      -0.0500107000
_diffrn_orient_matrix_UB_13      -0.0220956000
_diffrn_orient_matrix_UB_21      0.0227826000
_diffrn_orient_matrix_UB_22      -0.0983357000
_diffrn_orient_matrix_UB_23      -0.0113657000
_diffrn_orient_matrix_UB_31      -0.0078752000
_diffrn_orient_matrix_UB_32      -0.0347948000
_diffrn_orient_matrix_UB_33      0.0638880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              40
_reflns_limit_h_min              -40
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7261
_reflns_number_total             9293
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.6140
_refine_diff_density_min         -0.5930
_refine_diff_density_rms         0.0867
_refine_ls_d_res_high            0.8040
_refine_ls_d_res_low             16.7117
_refine_ls_goodness_of_fit_ref   1.0112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.0112
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+10.7535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1413
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C31(H31), C22(H22), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b), C34(H34a,H34b), C14(H14a,H14b), C15(H15a,H15b)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C40(H40), C38(H38), C17(H17), C18(H18), C6(H6), C7(H7), C20(H20),
 C19(H19), C26(H26), C29(H29), C39(H39), C9(H9), C8(H8), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C12(H12a,H12b,H12c), C44(H44a,H44b,H44c), C13(H13a,H13b,H13c), C43(H43a,
 H43b,H43c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Se4 Se 0.663030(14) 0.31232(3) 0.722301(19) 0.05962(14) Uani 1.000000 .
N7 N 0.65858(9) 0.1331(2) 0.79536(13) 0.0497(7) Uani 1.000000 .
N8 N 0.68099(11) 0.2659(3) 0.84340(15) 0.0611(8) Uani 1.000000 .
C36 C 0.66562(11) 0.1040(3) 0.85418(17) 0.0535(9) Uani 1.000000 .
C37 C 0.65995(12) 0.0117(3) 0.88107(19) 0.0613(10) Uani 1.000000 .
H37 H 0.65015(12) -0.0438(3) 0.86006(19) 0.0736(12) Uiso 1.000000 R
C4 C 0.66766(11) 0.2318(3) 0.78919(16) 0.0508(8) Uani 1.000000 .
C35 C 0.64540(11) 0.0642(3) 0.74828(17) 0.0535(9) Uani 1.000000 .
H35a H 0.62529(11) 0.0193(3) 0.76346(17) 0.0642(10) Uiso 1.000000 R
H35b H 0.63313(11) 0.1023(3) 0.71574(17) 0.0642(10) Uiso 1.000000 R
C40 C 0.68910(16) 0.1817(4) 0.9454(2) 0.0811(14) Uani 1.000000 .
H40 H 0.69851(16) 0.2373(4) 0.9667(2) 0.0974(17) Uiso 1.000000 R
C38 C 0.66989(14) 0.0075(4) 0.9415(2) 0.0741(13) Uani 1.000000 .
H38 H 0.66709(14) -0.0530(4) 0.9616(2) 0.0889(16) Uiso 1.000000 R
C42 C 0.69298(17) 0.3709(4) 0.8558(2) 0.0784(14) Uani 1.000000 .
H42 H 0.69247(17) 0.4056(4) 0.8173(2) 0.0941(16) Uiso 1.000000 R
C34 C 0.67958(13) 0.0025(3) 0.72506(19) 0.0612(10) Uani 1.000000 .
H34a H 0.69042(13) -0.0398(3) 0.75679(19) 0.0734(12) Uiso 1.000000 R
H34b H 0.66950(13) -0.0408(3) 0.69330(19) 0.0734(12) Uiso 1.000000 R
Cu1 Cu 0.631864(17) 0.24343(5) 0.63071(3) 0.06289(18) Uani 1.000000 .
Se2 Se 0.563429(12) 0.20432(4) 0.657331(18) 0.06018(14) Uani 1.000000 .
Se3 Se 0.669662(15) 0.09883(4) 0.59217(2) 0.06633(15) Uani 1.000000 .
N5 N 0.74472(10) 0.1647(3) 0.64468(15) 0.0574(8) Uani 1.000000 .
N6 N 0.71137(9) 0.0656(2) 0.70276(14) 0.0529(7) Uani 1.000000 .
C3 C 0.71075(12) 0.1106(3) 0.64871(17) 0.0541(9) Uani 1.000000 .
N2 N 0.56193(10) 0.4746(3) 0.61004(14) 0.0571(8) Uani 1.000000 .
N1 N 0.55540(9) 0.3731(2) 0.53354(13) 0.0488(7) Uani 1.000000 .
C5 C 0.52097(12) 0.4658(3) 0.59677(17) 0.0542(9) Uani 1.000000 .
C2 C 0.52800(10) 0.1678(3) 0.59630(16) 0.0472(8) Uani 1.000000 .
C14 C 0.56542(11) 0.3050(3) 0.48573(16) 0.0501(8) Uani 1.000000 .
H14a H 0.54451(11) 0.3074(3) 0.45479(16) 0.0602(10) Uiso 1.000000 R
H14b H 0.59019(11) 0.3266(3) 0.46852(16) 0.0602(10) Uiso 1.000000 R
N3 N 0.53434(9) 0.1629(2) 0.53714(12) 0.0452(6) Uani 1.000000 .
C16 C 0.49931(11) 0.1341(3) 0.50684(16) 0.0483(8) Uani 1.000000 .
C21 C 0.47078(11) 0.1197(3) 0.54918(17) 0.0510(8) Uani 1.000000 .
N4 N 0.48914(9) 0.1408(2) 0.60424(13) 0.0514(7) Uani 1.000000 .
C31 C 0.75369(14) 0.2283(4) 0.5928(2) 0.0693(12) Uani 1.000000 .
H31 H 0.73170(14) 0.2184(4) 0.5635(2) 0.0831(14) Uiso 1.000000 R
C1 C 0.58214(11) 0.4184(3) 0.57174(16) 0.0512(8) Uani 1.000000 .
C15 C 0.57011(11) 0.1971(3) 0.50795(16) 0.0487(8) Uani 1.000000 .
H15a H 0.57530(11) 0.1534(3) 0.47461(16) 0.0584(10) Uiso 1.000000 R
H15b H 0.59287(11) 0.1932(3) 0.53575(16) 0.0584(10) Uiso 1.000000 R
C22 C 0.47016(12) 0.1422(3) 0.66316(17) 0.0589(10) Uani 1.000000 .
H22 H 0.49087(12) 0.1636(3) 0.69233(17) 0.0707(12) Uiso 1.000000 R
C17 C 0.49114(13) 0.1209(3) 0.44643(17) 0.0570(9) Uani 1.000000 .
H17 H 0.51064(13) 0.1309(3) 0.41850(17) 0.0684(11) Uiso 1.000000 R
C18 C 0.45266(14) 0.0924(3) 0.4297(2) 0.0681(11) Uani 1.000000 .
H18 H 0.44579(14) 0.0830(3) 0.3897(2) 0.0818(14) Uiso 1.000000 R
C41 C 0.67967(13) 0.1870(4) 0.88441(18) 0.0616(10) Uani 1.000000 .
C10 C 0.51694(11) 0.4013(3) 0.54859(16) 0.0477(8) Uani 1.000000 .
C6 C 0.48742(14) 0.5096(3) 0.6216(2) 0.0649(11) Uani 1.000000 .
H6 H 0.48980(14) 0.5533(3) 0.6538(2) 0.0779(13) Uiso 1.000000 R
C7 C 0.45083(14) 0.4854(3) 0.5962(2) 0.0692(12) Uani 1.000000 .
H7 H 0.42794(14) 0.5132(3) 0.6118(2) 0.0831(14) Uiso 1.000000 R
C32 C 0.79166(17) 0.1932(5) 0.5636(2) 0.0958(19) Uani 1.000000 .
H32a H 0.8138(3) 0.198(3) 0.5917(7) 0.144(3) Uiso 1.000000 GR
H32b H 0.7885(5) 0.1248(12) 0.5509(19) 0.144(3) Uiso 1.000000 GR
H32c H 0.7966(8) 0.235(2) 0.5298(13) 0.144(3) Uiso 1.000000 GR
C20 C 0.43195(13) 0.0910(3) 0.5327(2) 0.0642(11) Uani 1.000000 .
H20 H 0.41242(13) 0.0815(3) 0.5606(2) 0.0770(13) Uiso 1.000000 R
C19 C 0.42404(14) 0.0774(4) 0.4727(2) 0.0730(12) Uani 1.000000 .
H19 H 0.39847(14) 0.0573(4) 0.4602(2) 0.0875(15) Uiso 1.000000 R
C30 C 0.76721(12) 0.1557(4) 0.69777(19) 0.0639(11) Uani 1.000000 .
C25 C 0.74570(12) 0.0931(3) 0.73440(19) 0.0622(11) Uani 1.000000 .
C26 C 0.75992(15) 0.0675(5) 0.7910(2) 0.0815(14) Uani 1.000000 .
H26 H 0.74569(15) 0.0252(5) 0.8155(2) 0.0978(17) Uiso 1.000000 R
C29 C 0.80375(14) 0.1961(5) 0.7164(3) 0.0916(17) Uani 1.000000 .
H29 H 0.81814(14) 0.2380(5) 0.6919(3) 0.110(2) Uiso 1.000000 R
C39 C 0.68368(16) 0.0898(5) 0.9723(2) 0.0841(15) Uani 1.000000 .
H39 H 0.68962(16) 0.0836(5) 1.0129(2) 0.1009(19) Uiso 1.000000 R
C33 C 0.75327(18) 0.3371(4) 0.6097(3) 0.0940(17) Uani 1.000000 .
H33a H 0.7291(7) 0.3519(9) 0.6298(19) 0.141(3) Uiso 1.000000 GR
H33b H 0.7759(8) 0.3515(9) 0.6356(16) 0.141(3) Uiso 1.000000 GR
H33c H 0.7545(14) 0.3776(4) 0.5745(3) 0.141(3) Uiso 1.000000 GR
Se1 Se 0.637296(13) 0.39915(4) 0.57000(2) 0.06172(14) Uani 1.000000 .
C9 C 0.47986(12) 0.3771(3) 0.52272(19) 0.0573(9) Uani 1.000000 .
H9 H 0.47740(12) 0.3341(3) 0.49021(19) 0.0687(11) Uiso 1.000000 R
C8 C 0.44680(13) 0.4204(3) 0.5478(2) 0.0660(11) Uani 1.000000 .
H8 H 0.42139(13) 0.4057(3) 0.5320(2) 0.0792(13) Uiso 1.000000 R
C23 C 0.43762(16) 0.2194(4) 0.6644(2) 0.0816(14) Uani 1.000000 .
H23a H 0.4476(4) 0.2824(9) 0.6504(17) 0.122(2) Uiso 1.000000 GR
H23b H 0.4155(5) 0.1981(15) 0.6391(14) 0.122(2) Uiso 1.000000 GR
H23c H 0.4289(9) 0.227(2) 0.7044(4) 0.122(2) Uiso 1.000000 GR
C11 C 0.58073(16) 0.5358(4) 0.6591(2) 0.0728(12) Uani 1.000000 .
H11 H 0.60965(16) 0.5240(4) 0.6588(2) 0.0873(14) Uiso 1.000000 R
C24 C 0.45778(16) 0.0386(4) 0.6807(2) 0.0801(14) Uani 1.000000 .
H24a H 0.4366(8) 0.0156(12) 0.6542(11) 0.120(2) Uiso 1.000000 GR
H24b H 0.4802(3) -0.0061(7) 0.6786(17) 0.120(2) Uiso 1.000000 GR
H24c H 0.4485(11) 0.0396(7) 0.7207(6) 0.120(2) Uiso 1.000000 GR
C12 C 0.5663(2) 0.5004(5) 0.7190(2) 0.0945(17) Uani 1.000000 .
H12a H 0.5385(4) 0.516(3) 0.7222(9) 0.142(3) Uiso 1.000000 GR
H12b H 0.5699(13) 0.4291(7) 0.7223(9) 0.142(3) Uiso 1.000000 GR
H12c H 0.5815(10) 0.533(3) 0.7504(2) 0.142(3) Uiso 1.000000 GR
C27 C 0.79648(17) 0.1083(6) 0.8091(3) 0.109(2) Uani 1.000000 .
H27 H 0.80700(17) 0.0928(6) 0.8468(3) 0.131(3) Uiso 1.000000 R
C44 C 0.7354(2) 0.3746(6) 0.8792(3) 0.120(2) Uani 1.000000 .
H44a H 0.7370(4) 0.346(4) 0.9183(11) 0.180(4) Uiso 1.000000 GR
H44b H 0.7521(3) 0.337(4) 0.8532(14) 0.180(4) Uiso 1.000000 GR
H44c H 0.7442(6) 0.4431(6) 0.881(2) 0.180(4) Uiso 1.000000 GR
C28 C 0.81778(16) 0.1711(7) 0.7729(3) 0.114(2) Uani 1.000000 .
H28 H 0.84210(16) 0.1972(7) 0.7870(3) 0.137(3) Uiso 1.000000 R
B1 B 0.59324(19) 0.2296(5) 0.3315(3) 0.0775(16) Uani 1.000000 .
C13 C 0.5739(2) 0.6457(4) 0.6465(3) 0.1026(19) Uani 1.000000 .
H13a H 0.5819(14) 0.6609(9) 0.6069(9) 0.154(3) Uiso 1.000000 GR
H13b H 0.5460(3) 0.6610(9) 0.650(2) 0.154(3) Uiso 1.000000 GR
H13c H 0.5893(12) 0.6852(4) 0.6746(14) 0.154(3) Uiso 1.000000 GR
F4 F 0.55713(16) 0.2138(6) 0.3449(3) 0.222(3) Uani 1.000000 .
F2 F 0.6104(3) 0.1926(5) 0.3811(2) 0.236(4) Uani 1.000000 .
C43 C 0.6631(3) 0.4224(6) 0.8928(4) 0.143(3) Uani 1.000000 .
H43a H 0.6381(7) 0.428(5) 0.8707(12) 0.214(5) Uiso 1.000000 GR
H43b H 0.6594(16) 0.384(3) 0.9285(15) 0.214(5) Uiso 1.000000 GR
H43c H 0.6726(10) 0.488(2) 0.903(3) 0.214(5) Uiso 1.000000 GR
F3 F 0.60898(15) 0.1771(3) 0.28750(18) 0.1427(17) Uani 1.000000 .
F1 F 0.60299(17) 0.3240(3) 0.3310(3) 0.172(2) Uani 1.000000 .


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
Se4 C4 1.849(4) . ?
Se4 Cu1 2.4543(8) . ?
N7 C36 1.391(5) . ?
N7 C4 1.358(5) . ?
N7 C35 1.458(5) . ?
N8 C4 1.362(5) . ?
N8 C42 1.478(6) . ?
N8 C41 1.400(5) . ?
C36 C37 1.385(6) . ?
C36 C41 1.373(6) . ?
C37 C38 1.390(6) . ?
C35 C34 1.514(5) . ?
C40 C41 1.399(6) . ?
C40 C39 1.380(8) . ?
C38 C39 1.369(8) . ?
C42 C44 1.497(8) . ?
C42 C43 1.489(9) . ?
C34 N6 1.457(5) . ?
Cu1 Se2 2.4413(7) . ?
Cu1 Se3 2.4761(8) . ?
Cu1 Se1 2.4927(8) . ?
Se2 C2 1.847(4) . ?
Se3 C3 1.847(4) . ?
N5 C3 1.351(5) . ?
N5 C31 1.480(5) . ?
N5 C30 1.394(5) . ?
N6 C3 1.354(5) . ?
N6 C25 1.379(5) . ?
N2 C5 1.397(5) . ?
N2 C1 1.341(5) . ?
N2 C11 1.492(5) . ?
N1 C14 1.454(5) . ?
N1 C1 1.360(5) . ?
N1 C10 1.393(4) . ?
C5 C10 1.386(5) . ?
C5 C6 1.398(5) . ?
C2 N3 1.356(4) . ?
C2 N4 1.366(4) . ?
C14 C15 1.527(5) . ?
N3 C16 1.389(5) . ?
N3 C15 1.457(4) . ?
C16 C21 1.384(5) . ?
C16 C17 1.388(5) . ?
C21 N4 1.392(5) . ?
C21 C20 1.392(5) . ?
N4 C22 1.488(4) . ?
C31 C32 1.522(6) . ?
C31 C33 1.498(7) . ?
C1 Se1 1.864(4) . ?
C22 C23 1.497(6) . ?
C22 C24 1.498(6) . ?
C17 C18 1.382(6) . ?
C18 C19 1.396(7) . ?
C10 C9 1.389(6) . ?
C6 C7 1.371(7) . ?
C7 C8 1.394(7) . ?
C20 C19 1.379(6) . ?
C30 C25 1.390(6) . ?
C30 C29 1.387(7) . ?
C25 C26 1.386(6) . ?
C26 C27 1.387(8) . ?
C29 C28 1.380(8) . ?
C9 C8 1.383(6) . ?
C11 C12 1.522(7) . ?
C11 C13 1.506(8) . ?
C27 C28 1.382(9) . ?
B1 F4 1.272(7) . ?
B1 F2 1.329(8) . ?
B1 F3 1.334(7) . ?
B1 F1 1.299(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Se4 C4 119.17(13) . . ?
C4 N7 C36 109.6(3) . . ?
C35 N7 C36 123.5(3) . . ?
C35 N7 C4 126.8(3) . . ?
C42 N8 C4 124.2(4) . . ?
C41 N8 C4 108.8(3) . . ?
C41 N8 C42 126.9(4) . . ?
C37 C36 N7 129.9(4) . . ?
C41 C36 N7 106.9(3) . . ?
C41 C36 C37 123.3(4) . . ?
C38 C37 C36 115.5(4) . . ?
N7 C4 Se4 129.2(3) . . ?
N8 C4 Se4 123.4(3) . . ?
N8 C4 N7 107.4(3) . . ?
C34 C35 N7 112.2(3) . . ?
C39 C40 C41 116.5(5) . . ?
C39 C38 C37 121.9(5) . . ?
C44 C42 N8 110.2(5) . . ?
C43 C42 N8 110.9(5) . . ?
C43 C42 C44 115.7(6) . . ?
N6 C34 C35 112.0(3) . . ?
Se2 Cu1 Se4 104.42(3) . . ?
Se3 Cu1 Se4 112.15(3) . . ?
Se3 Cu1 Se2 114.45(3) . . ?
Se1 Cu1 Se4 96.42(3) . . ?
Se1 Cu1 Se2 113.46(3) . . ?
Se1 Cu1 Se3 114.06(3) . . ?
C2 Se2 Cu1 117.19(10) . . ?
C3 Se3 Cu1 94.02(11) . . ?
C31 N5 C3 123.5(4) . . ?
C30 N5 C3 109.1(3) . . ?
C30 N5 C31 127.3(4) . . ?
C3 N6 C34 125.1(3) . . ?
C25 N6 C34 125.4(3) . . ?
C25 N6 C3 109.4(3) . . ?
N5 C3 Se3 127.3(3) . . ?
N6 C3 Se3 124.7(3) . . ?
N6 C3 N5 108.0(3) . . ?
C1 N2 C5 109.1(3) . . ?
C11 N2 C5 126.1(3) . . ?
C11 N2 C1 124.8(4) . . ?
C1 N1 C14 125.5(3) . . ?
C10 N1 C14 125.8(3) . . ?
C10 N1 C1 108.7(3) . . ?
C10 C5 N2 106.7(3) . . ?
C6 C5 N2 132.4(4) . . ?
C6 C5 C10 120.9(4) . . ?
N3 C2 Se2 128.6(3) . . ?
N4 C2 Se2 124.1(3) . . ?
N4 C2 N3 107.3(3) . . ?
C15 C14 N1 111.6(3) . . ?
C16 N3 C2 109.7(3) . . ?
C15 N3 C2 125.8(3) . . ?
C15 N3 C16 123.9(3) . . ?
C21 C16 N3 106.9(3) . . ?
C17 C16 N3 130.5(3) . . ?
C17 C16 C21 122.6(4) . . ?
N4 C21 C16 106.9(3) . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 N4 132.2(4) . . ?
C21 N4 C2 109.3(3) . . ?
C22 N4 C2 123.3(3) . . ?
C22 N4 C21 127.3(3) . . ?
C32 C31 N5 111.0(4) . . ?
C33 C31 N5 110.5(4) . . ?
C33 C31 C32 114.9(5) . . ?
N1 C1 N2 108.6(3) . . ?
Se1 C1 N2 127.6(3) . . ?
Se1 C1 N1 123.8(3) . . ?
N3 C15 C14 111.4(3) . . ?
C23 C22 N4 110.9(3) . . ?
C24 C22 N4 110.7(4) . . ?
C24 C22 C23 114.8(4) . . ?
C18 C17 C16 116.9(4) . . ?
C19 C18 C17 120.4(4) . . ?
C36 C41 N8 107.3(3) . . ?
C40 C41 N8 132.3(5) . . ?
C40 C41 C36 120.5(4) . . ?
C5 C10 N1 106.9(3) . . ?
C9 C10 N1 130.9(4) . . ?
C9 C10 C5 122.2(4) . . ?
C7 C6 C5 116.9(4) . . ?
C8 C7 C6 122.2(4) . . ?
C19 C20 C21 116.3(4) . . ?
C20 C19 C18 123.0(4) . . ?
C25 C30 N5 106.5(4) . . ?
C29 C30 N5 132.1(4) . . ?
C29 C30 C25 121.5(4) . . ?
C30 C25 N6 107.0(4) . . ?
C26 C25 N6 131.5(4) . . ?
C26 C25 C30 121.5(4) . . ?
C27 C26 C25 116.5(5) . . ?
C28 C29 C30 117.0(5) . . ?
C38 C39 C40 122.4(5) . . ?
C1 Se1 Cu1 90.70(11) . . ?
C8 C9 C10 116.6(4) . . ?
C9 C8 C7 121.3(4) . . ?
C12 C11 N2 110.3(4) . . ?
C13 C11 N2 109.5(4) . . ?
C13 C11 C12 114.6(5) . . ?
C28 C27 C26 122.1(5) . . ?
C27 C28 C29 121.5(6) . . ?
F2 B1 F4 97.3(6) . . ?
F3 B1 F4 119.4(6) . . ?
F3 B1 F2 105.0(5) . . ?
F1 B1 F4 113.7(6) . . ?
F1 B1 F2 105.4(7) . . ?
F1 B1 F3 113.2(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.670
_oxdiff_exptl_absorpt_empirical_full_min 0.625
