# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1835505'
_audit_update_record             
;
2018-05-27 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.7484(4)
_cell_length_b                   14.7713(3)
_cell_length_c                   22.8613(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.390(3)
_cell_angle_gamma                90
_cell_volume                     4939.0(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1 '
_symmetry_space_group_name_Hall  'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-y+1/2,z+1/2

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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H180 Cu20 I20 Se20 
# Dc =      4.23 Fooo =   5720.00 Mu =    178.66 M =   6290.30
# Found Formula = C64 H144 Cu8 I8 Se8 
# Dc =      2.06 FOOO =   2912.00 Mu =     71.67 M =   3069.13

_chemical_formula_sum            'C64 H144 Cu8 I8 Se8'
_chemical_formula_moiety         'C64 H144 Cu8 I8 Se8'
_chemical_compound_source        ?
_chemical_formula_weight         3069.13


_cell_measurement_reflns_used    11832
_cell_measurement_theta_min      3.8370
_cell_measurement_theta_max      28.4480
_cell_measurement_temperature    150.01(10)

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.077
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_max          0.236

_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    7.167

# Sheldrick geometric approximatio 0.34 0.58 
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 15.9897

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150.01(10)
_diffrn_reflns_number            21683
_reflns_number_total             10065
_diffrn_reflns_av_R_equivalents  0.069
# Number of reflections without Friedels Law is 10065 
# Number of reflections with Friedels Law is 6119 
# Theoretical number of reflections is about 9400 


_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         29.378
_diffrn_measured_fraction_theta_max 0.872

_diffrn_reflns_theta_full        26.609
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -20
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              -30
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   1.91
_oxford_diffrn_Wilson_scale      2.58

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.74
_refine_diff_density_max         4.50


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_restraints     274
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9995
_oxford_refine_ls_R_factor_ref   0.1163
_refine_ls_wR_factor_ref         0.2371
_refine_ls_goodness_of_fit_ref   0.9738
_refine_ls_shift/su_max          0.0022981
_refine_ls_shift/su_mean         0.0000955


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10043
_refine_ls_R_factor_all          0.1167
_refine_ls_wR_factor_all         0.2373

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9449
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_gt          0.2362

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661?683 
_oxford_Hooft_y                  0.125(15) # for 3746 Friedel pairs 
_oxford_Bijvoet_difference       0.132(11) # for 3746 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.15(5) # for 3946 Friedel pairs 
_refine_ls_abs_structure_Flack   0.132(11)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 3746 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.484E+04 0.736E+04 0.327E+04 0.225E+04 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C5 C 0.7282(12) 0.7048(13) 0.1583(8) 0.0349 1.0000 Uani D U . . . .
C6 C 0.717(2) 0.6007(14) 0.1549(12) 0.0340 1.0000 Uani D U . . . .
C7 C 0.8303(14) 0.729(2) 0.1587(13) 0.0424 1.0000 Uani D U . . . .
C8 C 0.660(2) 0.741(2) 0.1059(9) 0.0370 1.0000 Uani D U . . . .
C9 C 1.1680(14) 0.7886(13) 0.2187(9) 0.0409 1.0000 Uani D U . . . .
C10 C 1.0937(19) 0.8434(17) 0.1806(15) 0.0413 1.0000 Uani D U . . . .
C11 C 1.247(2) 0.7741(19) 0.1813(16) 0.0456 1.0000 Uani D U . . . .
C12 C 1.198(2) 0.8387(18) 0.2781(12) 0.0464 1.0000 Uani D U . . . .
C13 C 1.2142(13) 0.5881(13) 0.2643(8) 0.0351 1.0000 Uani D U . . . .
C14 C 1.178(2) 0.518(2) 0.3048(15) 0.0473 1.0000 Uani D U . . . .
C15 C 1.2835(16) 0.6372(19) 0.3105(12) 0.0324 1.0000 Uani D U . . . .
C16 C 1.256(2) 0.548(2) 0.2113(11) 0.0392 1.0000 Uani D U . . . .
C17 C 0.9661(13) 0.3757(13) 0.4660(10) 0.0429 1.0000 Uani D U . . . .
C18 C 0.892(2) 0.3274(19) 0.4227(15) 0.0479 1.0000 Uani D U . . . .
C19 C 0.980(3) 0.3069(16) 0.5174(13) 0.0482 1.0000 Uani D U . . . .
C20 C 1.0575(16) 0.4003(18) 0.4418(15) 0.0416 1.0000 Uani D U . . . .
C25 C 1.0651(13) 1.0090(13) 0.4722(8) 0.0341 1.0000 Uani D U . . . .
C26 C 1.1329(18) 0.962(2) 0.4359(14) 0.0399 1.0000 Uani D U . . . .
C27 C 1.0067(19) 1.0705(19) 0.4276(13) 0.0391 1.0000 Uani D U . . . .
C28 C 1.1093(19) 1.0677(17) 0.5243(11) 0.0370 1.0000 Uani D U . . . .
C29 C 0.8655(14) 0.9702(13) 0.5251(9) 0.0392 1.0000 Uani D U . . . .
C30 C 0.8220(19) 0.8984(19) 0.5619(15) 0.0430 1.0000 Uani D U . . . .
C31 C 0.888(2) 1.0560(19) 0.5636(16) 0.0473 1.0000 Uani D U . . . .
C32 C 0.8023(17) 0.993(2) 0.4671(12) 0.0408 1.0000 Uani D U . . . .
Se1 Se 0.6888(3) 0.7483(2) 0.23316(17) 0.0280 1.0000 Uani D U . . . .
Se2 Se 1.1129(2) 0.6704(2) 0.23481(17) 0.0297 1.0000 Uani D U . . . .
Se3 Se 0.9053(3) 0.4897(2) 0.49474(18) 0.0315 1.0000 Uani D U . . . .
Se4 Se 0.9845(3) 0.91485(19) 0.50386(18) 0.0289 1.0000 Uani D U . . . .
I1 I 0.92824(19) 0.86134(12) 0.30847(14) 0.0250 1.0000 Uani . . . . . .
I2 I 0.89802(19) 0.55076(12) 0.30334(13) 0.0256 1.0000 Uani . . . . . .
I3 I 0.7782(2) 0.71774(12) 0.42458(14) 0.0264 1.0000 Uani . . . . . .
I4 I 1.0921(2) 0.68940(12) 0.42958(13) 0.0259 1.0000 Uani . . . . . .
Cu1 Cu 0.8136(3) 0.7121(2) 0.31121(17) 0.0176 1.0000 Uani . . . . . .
Cu2 Cu 1.0169(3) 0.6989(2) 0.31377(17) 0.0159 1.0000 Uani . . . . . .
Cu3 Cu 0.9283(3) 0.6030(2) 0.41865(18) 0.0193 1.0000 Uani . . . . . .
Cu4 Cu 0.9410(3) 0.8056(2) 0.42368(18) 0.0171 1.0000 Uani . . . . . .
C1 C 0.5821(13) 0.6828(13) 0.2616(10) 0.0403 1.0000 Uani D U . . . .
C3 C 0.536(2) 0.750(2) 0.3003(16) 0.0456 1.0000 Uani D U . . . .
C4 C 0.5057(16) 0.671(2) 0.2094(13) 0.0481 1.0000 Uani D U . . . .
C2 C 0.6115(18) 0.5860(14) 0.2840(15) 0.0389 1.0000 Uani D U . . . .
C22 C 0.951(2) 0.6382(14) 0.5743(13) 0.0363 1.0000 Uani D U . . . .
C21 C 0.9705(13) 0.5358(13) 0.5706(8) 0.0357 1.0000 Uani D U . . . .
C23 C 1.0751(13) 0.526(2) 0.5697(13) 0.0377 1.0000 Uani D U . . . .
C24 C 0.937(2) 0.482(2) 0.6220(9) 0.0412 1.0000 Uani D U . . . .
H61 H 0.6544 0.5855 0.1546 0.0407 1.0000 Uiso R . . . . .
H62 H 0.7520 0.5739 0.1882 0.0407 1.0000 Uiso R . . . . .
H63 H 0.7378 0.5788 0.1198 0.0407 1.0000 Uiso R . . . . .
H71 H 0.8383 0.7928 0.1607 0.0516 1.0000 Uiso R . . . . .
H72 H 0.8648 0.7017 0.1920 0.0516 1.0000 Uiso R . . . . .
H73 H 0.8507 0.7067 0.1237 0.0516 1.0000 Uiso R . . . . .
H81 H 0.6632 0.8051 0.1049 0.0431 1.0000 Uiso R . . . . .
H82 H 0.6761 0.7170 0.0700 0.0431 1.0000 Uiso R . . . . .
H83 H 0.5999 0.7226 0.1107 0.0431 1.0000 Uiso R . . . . .
H101 H 1.0441 0.8526 0.2027 0.0472 1.0000 Uiso R . . . . .
H102 H 1.1178 0.9003 0.1709 0.0472 1.0000 Uiso R . . . . .
H103 H 1.0728 0.8114 0.1454 0.0472 1.0000 Uiso R . . . . .
H111 H 1.2940 0.7400 0.2037 0.0516 1.0000 Uiso R . . . . .
H112 H 1.2710 0.8312 0.1716 0.0516 1.0000 Uiso R . . . . .
H113 H 1.2260 0.7423 0.1461 0.0516 1.0000 Uiso R . . . . .
H121 H 1.2442 0.8039 0.3005 0.0541 1.0000 Uiso R . . . . .
H122 H 1.2215 0.8966 0.2702 0.0541 1.0000 Uiso R . . . . .
H123 H 1.1475 0.8456 0.2997 0.0541 1.0000 Uiso R . . . . .
H141 H 1.1333 0.4852 0.2792 0.0538 1.0000 Uiso R . . . . .
H142 H 1.2247 0.4774 0.3209 0.0538 1.0000 Uiso R . . . . .
H143 H 1.1496 0.5439 0.3359 0.0538 1.0000 Uiso R . . . . .
H151 H 1.3113 0.6846 0.2910 0.0370 1.0000 Uiso R . . . . .
H152 H 1.3289 0.5953 0.3264 0.0370 1.0000 Uiso R . . . . .
H153 H 1.2538 0.6618 0.3414 0.0370 1.0000 Uiso R . . . . .
H161 H 1.2807 0.5968 0.1912 0.0460 1.0000 Uiso R . . . . .
H162 H 1.3037 0.5074 0.2254 0.0460 1.0000 Uiso R . . . . .
H163 H 1.2114 0.5173 0.1850 0.0460 1.0000 Uiso R . . . . .
H181 H 0.8775 0.3649 0.3890 0.0573 1.0000 Uiso R . . . . .
H182 H 0.9146 0.2709 0.4108 0.0573 1.0000 Uiso R . . . . .
H183 H 0.8390 0.3178 0.4413 0.0573 1.0000 Uiso R . . . . .
H191 H 1.0257 0.3301 0.5469 0.0578 1.0000 Uiso R . . . . .
H192 H 1.0006 0.2509 0.5033 0.0578 1.0000 Uiso R . . . . .
H193 H 0.9251 0.2978 0.5338 0.0578 1.0000 Uiso R . . . . .
H201 H 1.0969 0.4285 0.4727 0.0495 1.0000 Uiso R . . . . .
H202 H 1.0852 0.3463 0.4301 0.0495 1.0000 Uiso R . . . . .
H203 H 1.0470 0.4403 0.4092 0.0495 1.0000 Uiso R . . . . .
H261 H 1.1705 0.9220 0.4610 0.0456 1.0000 Uiso R . . . . .
H262 H 1.1699 1.0057 0.4199 0.0456 1.0000 Uiso R . . . . .
H263 H 1.0998 0.9283 0.4047 0.0456 1.0000 Uiso R . . . . .
H271 H 0.9635 1.1020 0.4474 0.0450 1.0000 Uiso R . . . . .
H272 H 1.0455 1.1128 0.4117 0.0450 1.0000 Uiso R . . . . .
H273 H 0.9753 1.0353 0.3966 0.0450 1.0000 Uiso R . . . . .
H281 H 1.0611 1.0934 0.5427 0.0426 1.0000 Uiso R . . . . .
H282 H 1.1444 1.1147 0.5099 0.0426 1.0000 Uiso R . . . . .
H283 H 1.1473 1.0322 0.5521 0.0426 1.0000 Uiso R . . . . .
H301 H 0.8101 0.8457 0.5384 0.0499 1.0000 Uiso R . . . . .
H302 H 0.8625 0.8837 0.5963 0.0499 1.0000 Uiso R . . . . .
H303 H 0.7663 0.9209 0.5730 0.0499 1.0000 Uiso R . . . . .
H311 H 0.9145 1.0986 0.5398 0.0537 1.0000 Uiso R . . . . .
H312 H 0.9289 1.0433 0.5980 0.0537 1.0000 Uiso R . . . . .
H313 H 0.8326 1.0804 0.5746 0.0537 1.0000 Uiso R . . . . .
H321 H 0.8300 1.0376 0.4455 0.0479 1.0000 Uiso R . . . . .
H322 H 0.7459 1.0149 0.4772 0.0479 1.0000 Uiso R . . . . .
H323 H 0.7916 0.9398 0.4437 0.0479 1.0000 Uiso R . . . . .
H31 H 0.4852 0.7216 0.3145 0.0514 1.0000 Uiso R . . . . .
H32 H 0.5803 0.7653 0.3327 0.0514 1.0000 Uiso R . . . . .
H33 H 0.5164 0.8029 0.2790 0.0514 1.0000 Uiso R . . . . .
H41 H 0.4551 0.6412 0.2223 0.0566 1.0000 Uiso R . . . . .
H42 H 0.4867 0.7287 0.1934 0.0566 1.0000 Uiso R . . . . .
H43 H 0.5290 0.6361 0.1799 0.0566 1.0000 Uiso R . . . . .
H21 H 0.5608 0.5562 0.2972 0.0460 1.0000 Uiso R . . . . .
H22 H 0.6605 0.5887 0.3153 0.0460 1.0000 Uiso R . . . . .
H23 H 0.6305 0.5536 0.2518 0.0460 1.0000 Uiso R . . . . .
H221 H 0.9812 0.6619 0.6101 0.0415 1.0000 Uiso R . . . . .
H222 H 0.9699 0.6700 0.5419 0.0415 1.0000 Uiso R . . . . .
H223 H 0.8865 0.6450 0.5737 0.0415 1.0000 Uiso R . . . . .
H231 H 1.0909 0.4642 0.5668 0.0435 1.0000 Uiso R . . . . .
H232 H 1.1067 0.5511 0.6049 0.0435 1.0000 Uiso R . . . . .
H233 H 1.0916 0.5583 0.5366 0.0435 1.0000 Uiso R . . . . .
H241 H 0.9515 0.4198 0.6186 0.0472 1.0000 Uiso R . . . . .
H242 H 0.9659 0.5049 0.6585 0.0472 1.0000 Uiso R . . . . .
H243 H 0.8724 0.4886 0.6204 0.0472 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.980(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C5 . C6 . 1.548(10) yes
C5 . C7 . 1.547(10) yes
C5 . C8 . 1.553(10) yes
C5 . Se1 . 1.98(2) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . C10 . 1.540(10) yes
C9 . C11 . 1.550(10) yes
C9 . C12 . 1.558(10) yes
C9 . Se2 . 1.98(2) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . C14 . 1.536(10) yes
C13 . C15 . 1.551(10) yes
C13 . C16 . 1.546(10) yes
C13 . Se2 . 1.976(19) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.548(10) yes
C17 . C19 . 1.548(10) yes
C17 . C20 . 1.564(10) yes
C17 . Se3 . 2.06(2) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C26 . 1.545(10) yes
C25 . C27 . 1.543(10) yes
C25 . C28 . 1.547(10) yes
C25 . Se4 . 2.02(2) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . C30 . 1.544(10) yes
C29 . C31 . 1.553(10) yes
C29 . C32 . 1.554(10) yes
C29 . Se4 . 2.05(2) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
Se1 . Cu1 . 2.452(4) yes
Se1 . C1 . 2.02(2) yes
Se2 . Cu2 . 2.470(5) yes
Se3 . Cu3 . 2.468(5) yes
Se3 . C21 . 1.991(19) yes
Se4 . Cu4 . 2.464(5) yes
I1 . Cu1 . 2.783(4) yes
I1 . Cu2 . 2.728(3) yes
I1 . Cu4 . 2.743(4) yes
I2 . Cu1 . 2.706(4) yes
I2 . Cu2 . 2.794(4) yes
I2 . Cu3 . 2.728(4) yes
I3 . Cu1 . 2.710(4) yes
I3 . Cu3 . 2.805(4) yes
I3 . Cu4 . 2.732(4) yes
I4 . Cu2 . 2.739(4) yes
I4 . Cu3 . 2.716(4) yes
I4 . Cu4 . 2.802(4) yes
Cu1 . Cu2 . 2.997(4) yes
Cu1 . Cu3 . 3.229(4) yes
Cu1 . Cu4 . 3.287(4) yes
Cu2 . Cu3 . 3.205(5) yes
Cu2 . Cu4 . 3.282(4) yes
Cu3 . Cu4 . 3.000(4) yes
C1 . C3 . 1.541(10) yes
C1 . C4 . 1.542(10) yes
C1 . C2 . 1.560(10) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C3 . H33 . 0.950 no
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C22 . C21 . 1.546(10) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C21 . C23 . 1.551(10) yes
C21 . C24 . 1.552(10) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 . C5 . C7 . 109(2) yes
C6 . C5 . C8 . 104.3(20) yes
C7 . C5 . C8 . 117(2) yes
C6 . C5 . Se1 . 108.9(9) yes
C7 . C5 . Se1 . 108.3(9) yes
C8 . C5 . Se1 . 108.8(9) yes
C5 . C6 . H61 . 109.4 no
C5 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.5 no
C5 . C6 . H63 . 109.7 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C5 . C7 . H71 . 110.1 no
C5 . C7 . H72 . 109.1 no
H71 . C7 . H72 . 109.5 no
C5 . C7 . H73 . 109.2 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C5 . C8 . H81 . 109.5 no
C5 . C8 . H82 . 109.4 no
H81 . C8 . H82 . 109.5 no
C5 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C10 . C9 . C11 . 107(2) yes
C10 . C9 . C12 . 110(2) yes
C11 . C9 . C12 . 113(2) yes
C10 . C9 . Se2 . 106.8(9) yes
C11 . C9 . Se2 . 109.7(9) yes
C12 . C9 . Se2 . 109.5(9) yes
C9 . C10 . H101 . 108.4 no
C9 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 110.4 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 108.7 no
C9 . C11 . H112 . 109.4 no
H111 . C11 . H112 . 109.5 no
C9 . C11 . H113 . 110.2 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C9 . C12 . H121 . 108.5 no
C9 . C12 . H122 . 109.3 no
H121 . C12 . H122 . 109.5 no
C9 . C12 . H123 . 110.6 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C14 . C13 . C15 . 99(2) yes
C14 . C13 . C16 . 115(2) yes
C15 . C13 . C16 . 115(2) yes
C14 . C13 . Se2 . 108.3(9) yes
C15 . C13 . Se2 . 110.3(9) yes
C16 . C13 . Se2 . 109.2(9) yes
C13 . C14 . H141 . 103.8 no
C13 . C14 . H142 . 111.3 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 113.2 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 108.2 no
C13 . C15 . H152 . 109.1 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 111.1 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 107.9 no
C13 . C16 . H162 . 109.2 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 111.4 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C18 . C17 . C19 . 102(2) yes
C18 . C17 . C20 . 117(2) yes
C19 . C17 . C20 . 112(2) yes
C18 . C17 . Se3 . 106.4(9) yes
C19 . C17 . Se3 . 108.5(9) yes
C20 . C17 . Se3 . 110.7(9) yes
C17 . C18 . H181 . 108.5 no
C17 . C18 . H182 . 110.2 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 108.5 no
C17 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 110.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 108.2 no
C17 . C20 . H202 . 109.0 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 111.2 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C26 . C25 . C27 . 105(2) yes
C26 . C25 . C28 . 115(2) yes
C27 . C25 . C28 . 109(2) yes
C26 . C25 . Se4 . 109.4(9) yes
C27 . C25 . Se4 . 109.7(9) yes
C28 . C25 . Se4 . 108.6(9) yes
C25 . C26 . H261 . 108.8 no
C25 . C26 . H262 . 110.1 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 108.9 no
C25 . C27 . H272 . 109.1 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 110.4 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C25 . C28 . H281 . 107.4 no
C25 . C28 . H282 . 109.8 no
H281 . C28 . H282 . 109.5 no
C25 . C28 . H283 . 111.1 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C30 . C29 . C31 . 109(2) yes
C30 . C29 . C32 . 112(2) yes
C31 . C29 . C32 . 112(2) yes
C30 . C29 . Se4 . 106.5(9) yes
C31 . C29 . Se4 . 109.6(9) yes
C32 . C29 . Se4 . 108.7(9) yes
C29 . C30 . H301 . 108.2 no
C29 . C30 . H302 . 110.3 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C29 . C31 . H311 . 106.8 no
C29 . C31 . H312 . 111.9 no
H311 . C31 . H312 . 109.5 no
C29 . C31 . H313 . 109.6 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C29 . C32 . H321 . 110.0 no
C29 . C32 . H322 . 108.3 no
H321 . C32 . H322 . 109.5 no
C29 . C32 . H323 . 110.1 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C5 . Se1 . Cu1 . 106.4(5) yes
C5 . Se1 . C1 . 116.7(8) yes
Cu1 . Se1 . C1 . 101.8(6) yes
C9 . Se2 . C13 . 107.2(8) yes
C9 . Se2 . Cu2 . 105.8(6) yes
C13 . Se2 . Cu2 . 109.6(6) yes
C17 . Se3 . Cu3 . 103.0(6) yes
C17 . Se3 . C21 . 112.1(8) yes
Cu3 . Se3 . C21 . 106.7(6) yes
C29 . Se4 . C25 . 111.8(8) yes
C29 . Se4 . Cu4 . 106.8(6) yes
C25 . Se4 . Cu4 . 107.0(6) yes
Cu1 . I1 . Cu2 . 65.89(10) yes
Cu1 . I1 . Cu4 . 73.00(10) yes
Cu2 . I1 . Cu4 . 73.74(10) yes
Cu1 . I2 . Cu2 . 66.02(10) yes
Cu1 . I2 . Cu3 . 72.91(10) yes
Cu2 . I2 . Cu3 . 70.93(10) yes
Cu1 . I3 . Cu3 . 71.64(10) yes
Cu1 . I3 . Cu4 . 74.31(11) yes
Cu3 . I3 . Cu4 . 65.61(10) yes
Cu2 . I4 . Cu3 . 71.95(10) yes
Cu2 . I4 . Cu4 . 72.63(10) yes
Cu3 . I4 . Cu4 . 65.85(10) yes
I1 . Cu1 . I3 . 100.93(11) yes
I1 . Cu1 . I2 . 114.21(12) yes
I3 . Cu1 . I2 . 103.73(12) yes
I1 . Cu1 . Se1 . 102.28(13) yes
I3 . Cu1 . Se1 . 118.05(14) yes
I2 . Cu1 . Se1 . 116.88(14) yes
I1 . Cu1 . Cu2 . 56.17(9) yes
I3 . Cu1 . Cu2 . 107.38(12) yes
I2 . Cu1 . Cu2 . 58.41(9) yes
Se1 . Cu1 . Cu2 . 133.15(15) yes
I1 . Cu1 . Cu3 . 98.76(11) yes
I3 . Cu1 . Cu3 . 55.55(9) yes
I2 . Cu1 . Cu3 . 53.86(9) yes
Se1 . Cu1 . Cu3 . 158.90(15) yes
Cu2 . Cu1 . Cu3 . 61.82(10) yes
I1 . Cu1 . Cu4 . 52.93(8) yes
I3 . Cu1 . Cu4 . 53.15(8) yes
I2 . Cu1 . Cu4 . 101.56(11) yes
Se1 . Cu1 . Cu4 . 141.07(15) yes
Cu2 . Cu1 . Cu4 . 62.77(10) yes
Cu3 . Cu1 . Cu4 . 54.83(9) yes
Cu1 . Cu2 . I2 . 55.57(9) yes
Cu1 . Cu2 . I4 . 107.57(12) yes
I2 . Cu2 . I4 . 102.36(11) yes
Cu1 . Cu2 . I1 . 57.94(9) yes
I2 . Cu2 . I1 . 113.15(12) yes
I4 . Cu2 . I1 . 102.71(12) yes
Cu1 . Cu2 . Se2 . 131.54(15) yes
I2 . Cu2 . Se2 . 102.51(13) yes
I4 . Cu2 . Se2 . 119.90(13) yes
I1 . Cu2 . Se2 . 115.73(14) yes
Cu1 . Cu2 . Cu3 . 62.64(10) yes
I2 . Cu2 . Cu3 . 53.56(9) yes
I4 . Cu2 . Cu3 . 53.69(9) yes
I1 . Cu2 . Cu3 . 100.53(12) yes
Se2 . Cu2 . Cu3 . 143.02(14) yes
Cu1 . Cu2 . Cu4 . 62.93(10) yes
I2 . Cu2 . Cu4 . 99.76(11) yes
I4 . Cu2 . Cu4 . 54.57(9) yes
I1 . Cu2 . Cu4 . 53.33(9) yes
Se2 . Cu2 . Cu4 . 157.72(14) yes
Cu3 . Cu2 . Cu4 . 55.09(9) yes
Cu1 . Cu3 . Cu2 . 55.54(9) yes
Cu1 . Cu3 . I3 . 52.82(9) yes
Cu2 . Cu3 . I3 . 99.75(11) yes
Cu1 . Cu3 . I2 . 53.24(9) yes
Cu2 . Cu3 . I2 . 55.51(9) yes
I3 . Cu3 . I2 . 100.70(11) yes
Cu1 . Cu3 . I4 . 102.01(12) yes
Cu2 . Cu3 . I4 . 54.37(9) yes
I3 . Cu3 . I4 . 114.19(12) yes
I2 . Cu3 . I4 . 104.77(13) yes
Cu1 . Cu3 . Se3 . 140.25(15) yes
Cu2 . Cu3 . Se3 . 158.93(16) yes
I3 . Cu3 . Se3 . 101.24(14) yes
I2 . Cu3 . Se3 . 117.99(14) yes
I4 . Cu3 . Se3 . 117.05(14) yes
Cu1 . Cu3 . Cu4 . 63.58(11) yes
Cu2 . Cu3 . Cu4 . 63.78(11) yes
I3 . Cu3 . Cu4 . 56.03(9) yes
I2 . Cu3 . Cu4 . 108.71(13) yes
I4 . Cu3 . Cu4 . 58.46(9) yes
Se3 . Cu3 . Cu4 . 131.51(16) yes
Cu2 . Cu4 . Cu1 . 54.29(9) yes
Cu2 . Cu4 . Cu3 . 61.14(11) yes
Cu1 . Cu4 . Cu3 . 61.59(10) yes
Cu2 . Cu4 . I4 . 52.80(8) yes
Cu1 . Cu4 . I4 . 98.71(11) yes
Cu3 . Cu4 . I4 . 55.68(9) yes
Cu2 . Cu4 . I1 . 52.93(8) yes
Cu1 . Cu4 . I1 . 54.07(9) yes
Cu3 . Cu4 . I1 . 105.45(13) yes
I4 . Cu4 . I1 . 100.72(12) yes
Cu2 . Cu4 . I3 . 99.44(11) yes
Cu1 . Cu4 . I3 . 52.54(9) yes
Cu3 . Cu4 . I3 . 58.37(9) yes
I4 . Cu4 . I3 . 113.75(12) yes
I1 . Cu4 . I3 . 101.42(12) yes
Cu2 . Cu4 . Se4 . 143.34(15) yes
Cu1 . Cu4 . Se4 . 157.64(16) yes
Cu3 . Cu4 . Se4 . 133.69(16) yes
I4 . Cu4 . Se4 . 103.65(14) yes
I1 . Cu4 . Se4 . 119.80(14) yes
I3 . Cu4 . Se4 . 116.77(15) yes
Se1 . C1 . C3 . 107.2(9) yes
Se1 . C1 . C4 . 108.9(9) yes
C3 . C1 . C4 . 101(2) yes
Se1 . C1 . C2 . 110.4(9) yes
C3 . C1 . C2 . 122(2) yes
C4 . C1 . C2 . 107(2) yes
C1 . C3 . H31 . 109.9 no
C1 . C3 . H32 . 107.1 no
H31 . C3 . H32 . 109.5 no
C1 . C3 . H33 . 111.3 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
C1 . C4 . H41 . 109.5 no
C1 . C4 . H42 . 110.5 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 108.3 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C1 . C2 . H21 . 109.4 no
C1 . C2 . H22 . 111.2 no
H21 . C2 . H22 . 109.5 no
C1 . C2 . H23 . 107.8 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C21 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 111.3 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 107.4 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C22 . C21 . Se3 . 108.0(9) yes
C22 . C21 . C23 . 107(2) yes
Se3 . C21 . C23 . 109.2(9) yes
C22 . C21 . C24 . 112(2) yes
Se3 . C21 . C24 . 108.6(9) yes
C23 . C21 . C24 . 112(2) yes
C21 . C23 . H231 . 109.9 no
C21 . C23 . H232 . 109.7 no
H231 . C23 . H232 . 109.5 no
C21 . C23 . H233 . 108.8 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C21 . C24 . H241 . 109.6 no
C21 . C24 . H242 . 109.3 no
H241 . C24 . H242 . 109.5 no
C21 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . C15 . 136 0.95 2.53 3.28(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 0 6 x .
2 0 6 x .
2 0 4 x .
-2 0 -4 x .
-2 0 -6 x .
2 0 -6 x .
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1835506'
_audit_update_record             
;
2018-05-27 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.0827(6)
_cell_length_b                   16.2379(9)
_cell_length_c                   20.2592(10)
_cell_angle_alpha                91.486(4)
_cell_angle_beta                 92.316(4)
_cell_angle_gamma                104.996(5)
_cell_volume                     3833.6(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C72 H90 Cu6 F27 O2 Se6 
# Dc =      2.04 Fooo =   2318.00 Mu =     45.95 M =   2355.49
# Found Formula = C56 H108 Cu4 F12 O8 Se6 
# Dc =      1.62 FOOO =   1872.00 Mu =     40.16 M =   1865.39

_chemical_formula_sum            'C28 H54 Cu2 F6 O4 Se3'
_chemical_formula_moiety         'C28 H54 Cu2 F6 O4 Se3'
_chemical_compound_source        ?
_chemical_formula_weight         932.69


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    17891
_cell_measurement_theta_min      3.8980
_cell_measurement_theta_max      29.5500

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.155
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_max          0.354

_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    4.016

# Sheldrick geometric approximatio 0.33 0.54 
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            69037
_reflns_number_total             19642
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 19642 
# Theoretical number of reflections is about 44749 


_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         30.003
_diffrn_measured_fraction_theta_max 0.879

_diffrn_reflns_theta_full        26.773
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -21
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   2.33
_oxford_diffrn_Wilson_scale      0.14

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.89
_refine_diff_density_max         2.38


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     63
_refine_ls_number_parameters     775
_refine_ls_number_reflns         19600
_oxford_refine_ls_R_factor_ref   0.0969
_refine_ls_wR_factor_ref         0.1501
_refine_ls_goodness_of_fit_ref   1.0148
_refine_ls_shift/su_max          0.0028230
_refine_ls_shift/su_mean         0.0001005


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        19600
_refine_ls_R_factor_all          0.0969
_refine_ls_wR_factor_all         0.1501

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14549
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_gt          0.1377


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.319E+04 0.399E+04 0.246E+04 839. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F1 F 0.4556(7) 0.9635(5) 1.0855(5) 0.1120 1.0000 Uani . . . . . .
F2 F 0.3613(8) 1.0361(4) 1.0320(4) 0.0892 1.0000 Uani . . . . . .
F3 F 0.2874(9) 0.9604(6) 1.1079(4) 0.1025 1.0000 Uani . . . . . .
F4 F -0.0559(5) 0.6366(4) 1.1076(3) 0.0522 1.0000 Uani . . . . . .
F5 F -0.1314(5) 0.7245(4) 1.0578(3) 0.0595 1.0000 Uani . . . . . .
F6 F 0.0190(6) 0.7711(4) 1.1221(3) 0.0625 1.0000 Uani . . . . . .
F7 F 0.5026(7) 0.7368(4) 0.6199(3) 0.0741 1.0000 Uani . . . . . .
F8 F 0.6399(5) 0.7901(5) 0.5594(3) 0.0697 1.0000 Uani . . . . . .
F9 F 0.5586(6) 0.8705(4) 0.6140(3) 0.0743 1.0000 Uani . . . . . .
F10 F 0.2249(9) 0.5563(6) 0.6109(4) 0.1048 1.0000 Uani . . . . . .
F11 F 0.0512(7) 0.5402(5) 0.5799(5) 0.0980 1.0000 Uani . . . . . .
F12 F 0.1516(7) 0.4665(4) 0.5334(4) 0.0807 1.0000 Uani . . . . . .
C1 C 0.3078(7) 0.8865(5) 1.0099(4) 0.0331 1.0000 Uani . . . . . .
C2 C 0.3558(10) 0.9628(6) 1.0582(5) 0.0528 1.0000 Uani . . . . . .
C3 C 0.0487(7) 0.7099(5) 1.0197(4) 0.0286 1.0000 Uani . . . . . .
C4 C -0.0307(8) 0.7106(5) 1.0765(4) 0.0341 1.0000 Uani . . . . . .
C5 C 0.1024(8) 1.0095(5) 0.8480(4) 0.0351 1.0000 Uani . . . . . .
C6 C 0.0578(11) 1.0631(6) 0.7977(5) 0.0610 1.0000 Uani . . . . . .
C7 C 0.2300(9) 1.0212(6) 0.8402(5) 0.0495 1.0000 Uani . . . . . .
C8 C 0.0769(10) 1.0323(6) 0.9182(5) 0.0489 1.0000 Uani . . . . . .
C9 C -0.1283(7) 0.8466(6) 0.8395(4) 0.0385 1.0000 Uani . . . . . .
C10 C -0.1948(9) 0.8949(7) 0.7964(5) 0.0510 1.0000 Uani . . . . . .
C11 C -0.1551(9) 0.8554(7) 0.9115(5) 0.0502 1.0000 Uani . . . . . .
C12 C -0.1552(8) 0.7544(6) 0.8166(5) 0.0489 1.0000 Uani . . . . . .
C13 C 0.3787(9) 0.7641(7) 0.8181(6) 0.0578 1.0000 Uani . U . . . .
C14 C 0.4350(9) 0.8453(7) 0.8573(6) 0.0574 1.0000 Uani . U . . . .
C15 C 0.3448(11) 0.7779(9) 0.7487(6) 0.0774 1.0000 Uani . U . . . .
C16 C 0.4631(9) 0.7089(8) 0.8192(7) 0.0689 1.0000 Uani . U . . . .
C17 C 0.1488(8) 0.6047(6) 0.8236(5) 0.0423 1.0000 Uani . U . . . .
C18 C 0.0914(10) 0.6251(7) 0.7592(5) 0.0580 1.0000 Uani . U . . . .
C19 C 0.2191(9) 0.5405(6) 0.8154(6) 0.0526 1.0000 Uani . U . . . .
C20 C 0.0556(8) 0.5721(6) 0.8714(4) 0.0398 1.0000 Uani . U . . . .
C21 C 0.5269(7) 0.6910(5) 1.0836(4) 0.0340 1.0000 Uani . . . . . .
C22 C 0.4789(8) 0.7417(6) 1.1339(4) 0.0406 1.0000 Uani . . . . . .
C23 C 0.6007(8) 0.6396(7) 1.1165(5) 0.0508 1.0000 Uani . . . . . .
C24 C 0.5936(8) 0.7487(6) 1.0335(5) 0.0419 1.0000 Uani . . . . . .
C25 C 0.3056(7) 0.5212(5) 1.0771(4) 0.0311 1.0000 Uani . . . . . .
C26 C 0.2641(7) 0.5563(6) 1.1385(4) 0.0362 1.0000 Uani . . . . . .
C27 C 0.3728(9) 0.4550(6) 1.0941(5) 0.0480 1.0000 Uani . . . . . .
C28 C 0.2074(8) 0.4820(6) 1.0288(4) 0.0407 1.0000 Uani . . . . . .
C29 C 0.4501(7) 0.7923(5) 0.5202(4) 0.0289 1.0000 Uani . . . . . .
C30 C 0.5395(8) 0.7986(5) 0.5780(4) 0.0371 1.0000 Uani . . . . . .
C31 C 0.1929(8) 0.6138(5) 0.5092(4) 0.0371 1.0000 Uani . U . . . .
C32 C 0.1537(9) 0.5428(6) 0.5585(5) 0.0469 1.0000 Uani . U . . . .
C33 C 0.2032(7) 0.9830(5) 0.5813(4) 0.0333 1.0000 Uani . . . . . .
C34 C 0.2510(8) 0.9499(6) 0.6418(4) 0.0411 1.0000 Uani . . . . . .
C35 C 0.1391(9) 1.0491(6) 0.5988(6) 0.0532 1.0000 Uani . . . . . .
C36 C 0.2962(8) 1.0187(6) 0.5342(4) 0.0428 1.0000 Uani . . . . . .
C37 C -0.0204(7) 0.8163(5) 0.5811(4) 0.0321 1.0000 Uani . . . . . .
C38 C 0.0316(8) 0.7675(6) 0.6322(4) 0.0393 1.0000 Uani . . . . . .
C39 C -0.0937(8) 0.7551(6) 0.5293(4) 0.0415 1.0000 Uani . . . . . .
C40 C -0.0899(8) 0.8702(7) 0.6135(5) 0.0483 1.0000 Uani . . . . . .
C41 C 0.3731(8) 0.4771(5) 0.3444(4) 0.0344 1.0000 Uani . . . . . .
C42 C 0.4032(10) 0.4579(6) 0.4146(4) 0.0488 1.0000 Uani . . . . . .
C43 C 0.4162(10) 0.4238(6) 0.2942(5) 0.0526 1.0000 Uani . . . . . .
C44 C 0.2448(8) 0.4664(6) 0.3349(5) 0.0471 1.0000 Uani . . . . . .
C45 C 0.6054(7) 0.6375(6) 0.3463(4) 0.0367 1.0000 Uani . . . . . .
C46 C 0.6351(8) 0.7292(6) 0.3248(5) 0.0494 1.0000 Uani . . . . . .
C47 C 0.6358(9) 0.6325(8) 0.4186(5) 0.0529 1.0000 Uani . . . . . .
C48 C 0.6664(8) 0.5865(7) 0.3033(5) 0.0470 1.0000 Uani . . . . . .
C49 C 0.3155(10) 0.8817(6) 0.3263(5) 0.0506 1.0000 Uani . U . . . .
C50 C 0.2411(10) 0.9454(6) 0.3311(5) 0.0551 1.0000 Uani . U . . . .
C51 C 0.3343(11) 0.8633(7) 0.2547(5) 0.0646 1.0000 Uani . U . . . .
C52 C 0.4236(7) 0.9117(6) 0.3681(5) 0.0433 1.0000 Uani . . . . . .
C53 C 0.0949(7) 0.7121(5) 0.3146(4) 0.0334 1.0000 Uani . . . . . .
C54 C 0.0176(9) 0.7685(7) 0.2985(6) 0.0621 1.0000 Uani . . . . . .
C55 C 0.1334(9) 0.6718(7) 0.2535(5) 0.0553 1.0000 Uani . . . . . .
C56 C 0.0370(8) 0.6412(6) 0.3594(5) 0.0417 1.0000 Uani . . . . . .
O1 O 0.2308(6) 0.8951(4) 0.9702(3) 0.0422 1.0000 Uani . . . . . .
O2 O 0.3495(6) 0.8247(4) 1.0177(3) 0.0427 1.0000 Uani . . . . . .
O3 O 0.0224(5) 0.7412(4) 0.9672(3) 0.0384 1.0000 Uani . . . . . .
O4 O 0.1313(5) 0.6805(4) 1.0332(3) 0.0396 1.0000 Uani . . . . . .
O5 O 0.3700(5) 0.8234(4) 0.5335(3) 0.0437 1.0000 Uani . . . . . .
O6 O 0.4705(5) 0.7559(4) 0.4692(3) 0.0409 1.0000 Uani . . . . . .
O7 O 0.1533(6) 0.6767(4) 0.5181(3) 0.0433 1.0000 Uani . . . . . .
O8 O 0.2603(6) 0.6009(4) 0.4688(3) 0.0427 1.0000 Uani . . . . . .
Se1 Se 0.24136(6) 0.71250(5) 0.86938(4) 0.0255 1.0000 Uani . . . . . .
Se2 Se 0.04046(7) 0.88502(5) 0.82358(4) 0.0271 1.0000 Uani . . . . . .
Se3 Se 0.40362(6) 0.61362(5) 1.02459(4) 0.0258 1.0000 Uani . . . . . .
Se4 Se 0.23524(6) 0.77413(5) 0.36967(4) 0.0253 1.0000 Uani . . . . . .
Se5 Se 0.09811(6) 0.88868(5) 0.52525(4) 0.0259 1.0000 Uani . . . . . .
Se6 Se 0.43605(7) 0.60139(5) 0.32470(4) 0.0267 1.0000 Uani . . . . . .
Cu1 Cu 0.12998(9) 0.81194(6) 0.89989(5) 0.0302 1.0000 Uani . . . . . .
Cu2 Cu 0.28481(9) 0.69879(6) 0.98623(5) 0.0311 1.0000 Uani . . . . . .
Cu3 Cu 0.20858(9) 0.79891(6) 0.48616(5) 0.0305 1.0000 Uani . . . . . .
Cu4 Cu 0.35446(9) 0.68014(6) 0.40046(5) 0.0308 1.0000 Uani . . . . . .
H341 H 0.1915 0.9293 0.6720 0.0618 1.0000 Uiso R . . . . .
H343 H 0.3101 0.9951 0.6635 0.0619 1.0000 Uiso R . . . . .
H342 H 0.2841 0.9042 0.6296 0.0620 1.0000 Uiso R . . . . .
H361 H 0.2624 1.0295 0.4930 0.0640 1.0000 Uiso R . . . . .
H363 H 0.3454 1.0710 0.5529 0.0640 1.0000 Uiso R . . . . .
H362 H 0.3413 0.9790 0.5269 0.0639 1.0000 Uiso R . . . . .
H351 H 0.1002 1.0627 0.5599 0.0800 1.0000 Uiso R . . . . .
H353 H 0.1925 1.0999 0.6169 0.0799 1.0000 Uiso R . . . . .
H352 H 0.0840 1.0268 0.6310 0.0800 1.0000 Uiso R . . . . .
H393 H -0.1241 0.7861 0.4971 0.0620 1.0000 Uiso R . . . . .
H392 H -0.1559 0.7172 0.5499 0.0620 1.0000 Uiso R . . . . .
H391 H -0.0485 0.7226 0.5081 0.0619 1.0000 Uiso R . . . . .
H381 H 0.0744 0.8076 0.6659 0.0590 1.0000 Uiso R . . . . .
H382 H -0.0284 0.7259 0.6520 0.0590 1.0000 Uiso R . . . . .
H383 H 0.0828 0.7400 0.6111 0.0591 1.0000 Uiso R . . . . .
H402 H -0.0424 0.9089 0.6466 0.0730 1.0000 Uiso R . . . . .
H401 H -0.1539 0.8333 0.6341 0.0729 1.0000 Uiso R . . . . .
H403 H -0.1177 0.9029 0.5809 0.0731 1.0000 Uiso R . . . . .
H561 H 0.0196 0.6658 0.3998 0.0630 1.0000 Uiso R . . . . .
H563 H 0.0866 0.6049 0.3687 0.0630 1.0000 Uiso R . . . . .
H562 H -0.0323 0.6081 0.3373 0.0629 1.0000 Uiso R . . . . .
H551 H 0.1654 0.7164 0.2241 0.0829 1.0000 Uiso R . . . . .
H553 H 0.1905 0.6429 0.2666 0.0831 1.0000 Uiso R . . . . .
H552 H 0.0679 0.6320 0.2317 0.0830 1.0000 Uiso R . . . . .
H542 H 0.0512 0.8085 0.2661 0.0929 1.0000 Uiso R . . . . .
H541 H 0.0068 0.7990 0.3383 0.0929 1.0000 Uiso R . . . . .
H543 H -0.0557 0.7340 0.2813 0.0929 1.0000 Uiso R . . . . .
H522 H 0.4663 0.8701 0.3658 0.0650 1.0000 Uiso R . . . . .
H523 H 0.4056 0.9199 0.4130 0.0650 1.0000 Uiso R . . . . .
H521 H 0.4681 0.9645 0.3523 0.0651 1.0000 Uiso R . . . . .
H503 H 0.1766 0.9280 0.2995 0.0831 1.0000 Uiso R . . . . .
H502 H 0.2144 0.9468 0.3752 0.0830 1.0000 Uiso R . . . . .
H501 H 0.2868 1.0009 0.3206 0.0829 1.0000 Uiso R . . . . .
H512 H 0.2631 0.8548 0.2289 0.0969 1.0000 Uiso R . . . . .
H511 H 0.3907 0.9107 0.2383 0.0971 1.0000 Uiso R . . . . .
H513 H 0.3618 0.8126 0.2515 0.0969 1.0000 Uiso R . . . . .
H472 H 0.6240 0.5741 0.4303 0.0790 1.0000 Uiso R . . . . .
H473 H 0.7148 0.6618 0.4280 0.0790 1.0000 Uiso R . . . . .
H471 H 0.5887 0.6585 0.4448 0.0789 1.0000 Uiso R . . . . .
H462 H 0.6105 0.7308 0.2796 0.0738 1.0000 Uiso R . . . . .
H461 H 0.7164 0.7530 0.3301 0.0739 1.0000 Uiso R . . . . .
H463 H 0.5973 0.7617 0.3520 0.0739 1.0000 Uiso R . . . . .
H481 H 0.6406 0.5861 0.2579 0.0709 1.0000 Uiso R . . . . .
H482 H 0.7478 0.6119 0.3076 0.0710 1.0000 Uiso R . . . . .
H483 H 0.6499 0.5291 0.3179 0.0709 1.0000 Uiso R . . . . .
H441 H 0.2275 0.4855 0.2924 0.0709 1.0000 Uiso R . . . . .
H443 H 0.2186 0.4983 0.3684 0.0709 1.0000 Uiso R . . . . .
H442 H 0.2054 0.4073 0.3375 0.0710 1.0000 Uiso R . . . . .
H422 H 0.4847 0.4666 0.4205 0.0729 1.0000 Uiso R . . . . .
H421 H 0.3778 0.4945 0.4453 0.0730 1.0000 Uiso R . . . . .
H423 H 0.3657 0.3996 0.4228 0.0730 1.0000 Uiso R . . . . .
H432 H 0.4977 0.4326 0.3016 0.0789 1.0000 Uiso R . . . . .
H431 H 0.3788 0.3642 0.2982 0.0789 1.0000 Uiso R . . . . .
H433 H 0.4008 0.4405 0.2504 0.0788 1.0000 Uiso R . . . . .
H71 H 0.2429 1.0025 0.7969 0.0739 1.0000 Uiso R . . . . .
H73 H 0.2694 1.0805 0.8469 0.0739 1.0000 Uiso R . . . . .
H72 H 0.2590 0.9890 0.8723 0.0741 1.0000 Uiso R . . . . .
H81 H -0.0032 1.0295 0.9204 0.0728 1.0000 Uiso R . . . . .
H83 H 0.1214 1.0891 0.9308 0.0730 1.0000 Uiso R . . . . .
H82 H 0.0961 0.9929 0.9487 0.0730 1.0000 Uiso R . . . . .
H62 H -0.0234 1.0553 0.8026 0.0920 1.0000 Uiso R . . . . .
H61 H 0.0969 1.1223 0.8051 0.0918 1.0000 Uiso R . . . . .
H63 H 0.0703 1.0451 0.7536 0.0919 1.0000 Uiso R . . . . .
H101 H -0.1793 0.9527 0.8136 0.0759 1.0000 Uiso R . . . . .
H103 H -0.2758 0.8683 0.7973 0.0759 1.0000 Uiso R . . . . .
H102 H -0.1717 0.8950 0.7517 0.0759 1.0000 Uiso R . . . . .
H121 H -0.1140 0.7242 0.8440 0.0729 1.0000 Uiso R . . . . .
H122 H -0.2361 0.7294 0.8193 0.0729 1.0000 Uiso R . . . . .
H123 H -0.1344 0.7506 0.7718 0.0730 1.0000 Uiso R . . . . .
H113 H -0.1052 0.8318 0.9388 0.0749 1.0000 Uiso R . . . . .
H112 H -0.1431 0.9147 0.9241 0.0750 1.0000 Uiso R . . . . .
H111 H -0.2337 0.8258 0.9177 0.0750 1.0000 Uiso R . . . . .
H281 H 0.2347 0.4673 0.9876 0.0611 1.0000 Uiso R . . . . .
H283 H 0.1602 0.4310 1.0463 0.0610 1.0000 Uiso R . . . . .
H282 H 0.1614 0.5210 1.0211 0.0608 1.0000 Uiso R . . . . .
H262 H 0.3275 0.5839 1.1680 0.0538 1.0000 Uiso R . . . . .
H261 H 0.2156 0.5101 1.1610 0.0541 1.0000 Uiso R . . . . .
H263 H 0.2207 0.5964 1.1274 0.0540 1.0000 Uiso R . . . . .
H272 H 0.4445 0.4822 1.1172 0.0721 1.0000 Uiso R . . . . .
H271 H 0.3286 0.4129 1.1216 0.0720 1.0000 Uiso R . . . . .
H273 H 0.3877 0.4270 1.0541 0.0720 1.0000 Uiso R . . . . .
H242 H 0.6176 0.7156 1.0000 0.0630 1.0000 Uiso R . . . . .
H243 H 0.6598 0.7873 1.0550 0.0630 1.0000 Uiso R . . . . .
H241 H 0.5461 0.7809 1.0137 0.0629 1.0000 Uiso R . . . . .
H223 H 0.4367 0.7029 1.1647 0.0610 1.0000 Uiso R . . . . .
H222 H 0.5406 0.7826 1.1574 0.0610 1.0000 Uiso R . . . . .
H221 H 0.4282 0.7704 1.1119 0.0609 1.0000 Uiso R . . . . .
H232 H 0.5565 0.6017 1.1475 0.0760 1.0000 Uiso R . . . . .
H231 H 0.6665 0.6779 1.1393 0.0759 1.0000 Uiso R . . . . .
H233 H 0.6269 0.6058 1.0835 0.0759 1.0000 Uiso R . . . . .
H202 H 0.0892 0.5646 0.9137 0.0599 1.0000 Uiso R . . . . .
H203 H 0.0111 0.6124 0.8759 0.0601 1.0000 Uiso R . . . . .
H201 H 0.0071 0.5186 0.8545 0.0600 1.0000 Uiso R . . . . .
H182 H 0.1502 0.6431 0.7281 0.0870 1.0000 Uiso R . . . . .
H181 H 0.0536 0.6695 0.7675 0.0868 1.0000 Uiso R . . . . .
H183 H 0.0366 0.5740 0.7421 0.0870 1.0000 Uiso R . . . . .
H191 H 0.2733 0.5592 0.7816 0.0790 1.0000 Uiso R . . . . .
H192 H 0.2599 0.5371 0.8568 0.0788 1.0000 Uiso R . . . . .
H193 H 0.1689 0.4854 0.8026 0.0790 1.0000 Uiso R . . . . .
H142 H 0.4446 0.8323 0.9026 0.0860 1.0000 Uiso R . . . . .
H141 H 0.5084 0.8707 0.8405 0.0859 1.0000 Uiso R . . . . .
H143 H 0.3875 0.8838 0.8537 0.0860 1.0000 Uiso R . . . . .
H152 H 0.3788 0.7448 0.7193 0.1161 1.0000 Uiso R . . . . .
H151 H 0.3709 0.8381 0.7406 0.1160 1.0000 Uiso R . . . . .
H153 H 0.2620 0.7601 0.7424 0.1161 1.0000 Uiso R . . . . .
H162 H 0.4289 0.6556 0.7954 0.1032 1.0000 Uiso R . . . . .
H161 H 0.4827 0.6990 0.8644 0.1028 1.0000 Uiso R . . . . .
H163 H 0.5313 0.7383 0.7975 0.1029 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.822(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 . C2 . 1.304(12) yes
F2 . C2 . 1.303(12) yes
F3 . C2 . 1.324(14) yes
F4 . C4 . 1.341(9) yes
F5 . C4 . 1.336(9) yes
F6 . C4 . 1.335(10) yes
F7 . C30 . 1.331(11) yes
F8 . C30 . 1.323(10) yes
F9 . C30 . 1.323(10) yes
F10 . C32 . 1.316(13) yes
F11 . C32 . 1.321(11) yes
F12 . C32 . 1.321(11) yes
C1 . C2 . 1.531(11) yes
C1 . O1 . 1.242(10) yes
C1 . O2 . 1.245(9) yes
C3 . C4 . 1.529(11) yes
C3 . O3 . 1.253(9) yes
C3 . O4 . 1.236(9) yes
C5 . C6 . 1.526(11) yes
C5 . C7 . 1.520(13) yes
C5 . C8 . 1.525(12) yes
C5 . Se2 . 2.006(8) yes
C6 . H62 . 0.966 no
C6 . H61 . 0.959 no
C6 . H63 . 0.963 no
C7 . H71 . 0.954 no
C7 . H73 . 0.961 no
C7 . H72 . 0.955 no
C8 . H81 . 0.960 no
C8 . H83 . 0.961 no
C8 . H82 . 0.965 no
C9 . C10 . 1.526(12) yes
C9 . C11 . 1.518(12) yes
C9 . C12 . 1.503(13) yes
C9 . Se2 . 2.014(9) yes
C10 . H101 . 0.961 no
C10 . H103 . 0.963 no
C10 . H102 . 0.958 no
C11 . H113 . 0.958 no
C11 . H112 . 0.961 no
C11 . H111 . 0.962 no
C12 . H121 . 0.956 no
C12 . H122 . 0.960 no
C12 . H123 . 0.957 no
C13 . C14 . 1.506(14) yes
C13 . C15 . 1.489(17) yes
C13 . C16 . 1.522(15) yes
C13 . Se1 . 2.000(10) yes
C14 . H142 . 0.955 no
C14 . H141 . 0.957 no
C14 . H143 . 0.955 no
C15 . H152 . 0.962 no
C15 . H151 . 0.966 no
C15 . H153 . 0.969 no
C16 . H162 . 0.964 no
C16 . H161 . 0.965 no
C16 . H163 . 0.967 no
C17 . C18 . 1.537(14) yes
C17 . C19 . 1.516(13) yes
C17 . C20 . 1.514(12) yes
C17 . Se1 . 1.998(9) yes
C18 . H182 . 0.963 no
C18 . H181 . 0.963 no
C18 . H183 . 0.963 no
C19 . H191 . 0.967 no
C19 . H192 . 0.966 no
C19 . H193 . 0.965 no
C20 . H202 . 0.957 no
C20 . H203 . 0.954 no
C20 . H201 . 0.958 no
C21 . C22 . 1.518(12) yes
C21 . C23 . 1.519(12) yes
C21 . C24 . 1.510(12) yes
C21 . Se3 . 2.009(8) yes
C22 . H223 . 0.960 no
C22 . H222 . 0.960 no
C22 . H221 . 0.964 no
C23 . H232 . 0.968 no
C23 . H231 . 0.966 no
C23 . H233 . 0.967 no
C24 . H242 . 0.954 no
C24 . H243 . 0.959 no
C24 . H241 . 0.956 no
C25 . C26 . 1.511(10) yes
C25 . C27 . 1.544(11) yes
C25 . C28 . 1.502(12) yes
C25 . Se3 . 2.013(7) yes
C26 . H262 . 0.957 no
C26 . H261 . 0.962 no
C26 . H263 . 0.961 no
C27 . H272 . 0.960 no
C27 . H271 . 0.958 no
C27 . H273 . 0.965 no
C28 . H281 . 0.956 no
C28 . H283 . 0.962 no
C28 . H282 . 0.957 no
C29 . C30 . 1.544(11) yes
C29 . O5 . 1.237(9) yes
C29 . O6 . 1.242(9) yes
C31 . C32 . 1.537(12) yes
C31 . O7 . 1.246(9) yes
C31 . O8 . 1.231(10) yes
C33 . C34 . 1.504(11) yes
C33 . C35 . 1.520(11) yes
C33 . C36 . 1.512(12) yes
C33 . Se5 . 2.008(7) yes
C34 . H341 . 0.961 no
C34 . H343 . 0.964 no
C34 . H342 . 0.962 no
C35 . H351 . 0.960 no
C35 . H353 . 0.960 no
C35 . H352 . 0.962 no
C36 . H361 . 0.955 no
C36 . H363 . 0.961 no
C36 . H362 . 0.958 no
C37 . C38 . 1.529(12) yes
C37 . C39 . 1.514(11) yes
C37 . C40 . 1.517(11) yes
C37 . Se5 . 2.011(8) yes
C38 . H381 . 0.965 no
C38 . H382 . 0.963 no
C38 . H383 . 0.958 no
C39 . H393 . 0.952 no
C39 . H392 . 0.958 no
C39 . H391 . 0.957 no
C40 . H402 . 0.966 no
C40 . H401 . 0.964 no
C40 . H403 . 0.961 no
C41 . C42 . 1.514(12) yes
C41 . C43 . 1.511(11) yes
C41 . C44 . 1.518(12) yes
C41 . Se6 . 2.020(8) yes
C42 . H422 . 0.960 no
C42 . H421 . 0.961 no
C42 . H423 . 0.961 no
C43 . H432 . 0.962 no
C43 . H431 . 0.962 no
C43 . H433 . 0.961 no
C44 . H441 . 0.956 no
C44 . H443 . 0.957 no
C44 . H442 . 0.958 no
C45 . C46 . 1.518(13) yes
C45 . C47 . 1.505(12) yes
C45 . C48 . 1.522(11) yes
C45 . Se6 . 2.005(8) yes
C46 . H462 . 0.954 no
C46 . H461 . 0.958 no
C46 . H463 . 0.961 no
C47 . H472 . 0.960 no
C47 . H473 . 0.959 no
C47 . H471 . 0.959 no
C48 . H481 . 0.959 no
C48 . H482 . 0.963 no
C48 . H483 . 0.958 no
C49 . C50 . 1.539(15) yes
C49 . C51 . 1.512(14) yes
C49 . C52 . 1.491(13) yes
C49 . Se4 . 2.009(9) yes
C50 . H503 . 0.966 no
C50 . H502 . 0.965 no
C50 . H501 . 0.961 no
C51 . H512 . 0.964 no
C51 . H511 . 0.962 no
C51 . H513 . 0.966 no
C52 . H522 . 0.951 no
C52 . H523 . 0.956 no
C52 . H521 . 0.958 no
C53 . C54 . 1.500(12) yes
C53 . C55 . 1.529(13) yes
C53 . C56 . 1.525(11) yes
C53 . Se4 . 2.010(8) yes
C54 . H542 . 0.961 no
C54 . H541 . 0.965 no
C54 . H543 . 0.964 no
C55 . H551 . 0.963 no
C55 . H553 . 0.962 no
C55 . H552 . 0.964 no
C56 . H561 . 0.956 no
C56 . H563 . 0.958 no
C56 . H562 . 0.956 no
O1 . Cu1 . 2.061(6) yes
O2 . Cu2 . 2.065(6) yes
O3 . Cu1 . 2.079(6) yes
O4 . Cu2 . 2.075(6) yes
O5 . Cu3 . 2.076(6) yes
O6 . Cu4 . 2.069(6) yes
O7 . Cu3 . 2.053(6) yes
O8 . Cu4 . 2.080(6) yes
Se1 . Cu1 . 2.4372(12) yes
Se1 . Cu2 . 2.4325(12) yes
Se2 . Cu1 . 2.3647(12) yes
Se3 . Cu2 . 2.3601(12) yes
Se4 . Cu3 . 2.4321(12) yes
Se4 . Cu4 . 2.4308(12) yes
Se5 . Cu3 . 2.3593(12) yes
Se6 . Cu4 . 2.3740(12) yes
Cu1 . Cu2 . 3.4083(13) yes
Cu3 . Cu4 . 3.4166(13) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O1 . 114.8(7) yes
C2 . C1 . O2 . 115.1(7) yes
O1 . C1 . O2 . 130.0(7) yes
C1 . C2 . F3 . 110.4(10) yes
C1 . C2 . F1 . 113.3(8) yes
F3 . C2 . F1 . 105.3(10) yes
C1 . C2 . F2 . 113.3(8) yes
F3 . C2 . F2 . 104.5(9) yes
F1 . C2 . F2 . 109.4(10) yes
C4 . C3 . O3 . 115.6(7) yes
C4 . C3 . O4 . 114.7(7) yes
O3 . C3 . O4 . 129.7(8) yes
C3 . C4 . F4 . 112.5(7) yes
C3 . C4 . F5 . 113.9(7) yes
F4 . C4 . F5 . 105.8(7) yes
C3 . C4 . F6 . 110.6(7) yes
F4 . C4 . F6 . 106.5(7) yes
F5 . C4 . F6 . 107.1(7) yes
C6 . C5 . C7 . 109.0(8) yes
C6 . C5 . C8 . 111.3(8) yes
C7 . C5 . C8 . 111.7(8) yes
C6 . C5 . Se2 . 110.1(6) yes
C7 . C5 . Se2 . 101.3(6) yes
C8 . C5 . Se2 . 113.0(6) yes
C5 . C6 . H62 . 108.9 no
C5 . C6 . H61 . 110.1 no
H62 . C6 . H61 . 109.5 no
C5 . C6 . H63 . 109.8 no
H62 . C6 . H63 . 109.3 no
H61 . C6 . H63 . 109.3 no
C5 . C7 . H71 . 109.8 no
C5 . C7 . H73 . 109.4 no
H71 . C7 . H73 . 109.2 no
C5 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 109.7 no
H73 . C7 . H72 . 109.1 no
C5 . C8 . H81 . 109.6 no
C5 . C8 . H83 . 109.8 no
H81 . C8 . H83 . 109.4 no
C5 . C8 . H82 . 110.2 no
H81 . C8 . H82 . 108.8 no
H83 . C8 . H82 . 109.0 no
C10 . C9 . C11 . 110.1(7) yes
C10 . C9 . C12 . 110.5(8) yes
C11 . C9 . C12 . 111.3(8) yes
C10 . C9 . Se2 . 110.3(6) yes
C11 . C9 . Se2 . 113.3(6) yes
C12 . C9 . Se2 . 101.0(6) yes
C9 . C10 . H101 . 108.8 no
C9 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 109.3 no
C9 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 109.3 no
H103 . C10 . H102 . 109.3 no
C9 . C11 . H113 . 109.5 no
C9 . C11 . H112 . 109.9 no
H113 . C11 . H112 . 108.8 no
C9 . C11 . H111 . 109.7 no
H113 . C11 . H111 . 109.7 no
H112 . C11 . H111 . 109.2 no
C9 . C12 . H121 . 110.3 no
C9 . C12 . H122 . 108.9 no
H121 . C12 . H122 . 109.2 no
C9 . C12 . H123 . 109.5 no
H121 . C12 . H123 . 109.7 no
H122 . C12 . H123 . 109.3 no
C14 . C13 . C15 . 113.8(11) yes
C14 . C13 . C16 . 107.1(10) yes
C15 . C13 . C16 . 110.1(10) yes
C14 . C13 . Se1 . 103.2(7) yes
C15 . C13 . Se1 . 111.2(8) yes
C16 . C13 . Se1 . 111.2(8) yes
C13 . C14 . H142 . 109.1 no
C13 . C14 . H141 . 109.7 no
H142 . C14 . H141 . 109.4 no
C13 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 109.9 no
H141 . C14 . H143 . 109.6 no
C13 . C15 . H152 . 108.9 no
C13 . C15 . H151 . 108.5 no
H152 . C15 . H151 . 111.1 no
C13 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.0 no
C13 . C16 . H162 . 109.3 no
C13 . C16 . H161 . 109.3 no
H162 . C16 . H161 . 110.4 no
C13 . C16 . H163 . 108.9 no
H162 . C16 . H163 . 108.9 no
H161 . C16 . H163 . 110.0 no
C18 . C17 . C19 . 114.6(8) yes
C18 . C17 . C20 . 107.9(8) yes
C19 . C17 . C20 . 109.5(8) yes
C18 . C17 . Se1 . 110.0(7) yes
C19 . C17 . Se1 . 111.4(7) yes
C20 . C17 . Se1 . 102.6(6) yes
C17 . C18 . H182 . 107.9 no
C17 . C18 . H181 . 110.0 no
H182 . C18 . H181 . 110.4 no
C17 . C18 . H183 . 108.7 no
H182 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 110.2 no
C17 . C19 . H191 . 108.9 no
C17 . C19 . H192 . 109.1 no
H191 . C19 . H192 . 109.6 no
C17 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.7 no
H192 . C19 . H193 . 110.0 no
C17 . C20 . H202 . 110.0 no
C17 . C20 . H203 . 109.1 no
H202 . C20 . H203 . 109.4 no
C17 . C20 . H201 . 109.3 no
H202 . C20 . H201 . 109.7 no
H203 . C20 . H201 . 109.3 no
C22 . C21 . C23 . 111.7(8) yes
C22 . C21 . C24 . 111.1(8) yes
C23 . C21 . C24 . 110.5(8) yes
C22 . C21 . Se3 . 112.5(6) yes
C23 . C21 . Se3 . 109.7(6) yes
C24 . C21 . Se3 . 100.8(6) yes
C21 . C22 . H223 . 108.6 no
C21 . C22 . H222 . 109.8 no
H223 . C22 . H222 . 109.3 no
C21 . C22 . H221 . 109.8 no
H223 . C22 . H221 . 109.4 no
H222 . C22 . H221 . 109.9 no
C21 . C23 . H232 . 109.8 no
C21 . C23 . H231 . 109.4 no
H232 . C23 . H231 . 109.7 no
C21 . C23 . H233 . 110.0 no
H232 . C23 . H233 . 108.8 no
H231 . C23 . H233 . 109.0 no
C21 . C24 . H242 . 110.1 no
C21 . C24 . H243 . 109.7 no
H242 . C24 . H243 . 109.3 no
C21 . C24 . H241 . 109.4 no
H242 . C24 . H241 . 109.3 no
H243 . C24 . H241 . 108.9 no
C26 . C25 . C27 . 111.5(7) yes
C26 . C25 . C28 . 111.1(7) yes
C27 . C25 . C28 . 109.8(7) yes
C26 . C25 . Se3 . 112.3(6) yes
C27 . C25 . Se3 . 109.3(5) yes
C28 . C25 . Se3 . 102.3(5) yes
C25 . C26 . H262 . 110.7 no
C25 . C26 . H261 . 109.2 no
H262 . C26 . H261 . 108.4 no
C25 . C26 . H263 . 111.0 no
H262 . C26 . H263 . 109.0 no
H261 . C26 . H263 . 108.5 no
C25 . C27 . H272 . 110.4 no
C25 . C27 . H271 . 109.7 no
H272 . C27 . H271 . 108.9 no
C25 . C27 . H273 . 109.9 no
H272 . C27 . H273 . 109.1 no
H271 . C27 . H273 . 108.7 no
C25 . C28 . H281 . 110.9 no
C25 . C28 . H283 . 109.7 no
H281 . C28 . H283 . 108.5 no
C25 . C28 . H282 . 110.2 no
H281 . C28 . H282 . 108.9 no
H283 . C28 . H282 . 108.5 no
C30 . C29 . O5 . 113.9(7) yes
C30 . C29 . O6 . 114.4(7) yes
O5 . C29 . O6 . 131.7(8) yes
C29 . C30 . F7 . 110.4(7) yes
C29 . C30 . F8 . 113.8(7) yes
F7 . C30 . F8 . 105.8(7) yes
C29 . C30 . F9 . 113.3(7) yes
F7 . C30 . F9 . 105.2(8) yes
F8 . C30 . F9 . 107.6(8) yes
C32 . C31 . O7 . 114.3(7) yes
C32 . C31 . O8 . 115.4(7) yes
O7 . C31 . O8 . 130.2(8) yes
C31 . C32 . F12 . 112.8(8) yes
C31 . C32 . F11 . 112.1(8) yes
F12 . C32 . F11 . 108.2(9) yes
C31 . C32 . F10 . 110.1(9) yes
F12 . C32 . F10 . 106.7(9) yes
F11 . C32 . F10 . 106.6(9) yes
C34 . C33 . C35 . 112.0(8) yes
C34 . C33 . C36 . 111.4(7) yes
C35 . C33 . C36 . 110.5(8) yes
C34 . C33 . Se5 . 111.9(6) yes
C35 . C33 . Se5 . 108.9(6) yes
C36 . C33 . Se5 . 101.7(5) yes
C33 . C34 . H341 . 110.4 no
C33 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.2 no
C33 . C34 . H342 . 110.2 no
H341 . C34 . H342 . 109.0 no
H343 . C34 . H342 . 108.5 no
C33 . C35 . H351 . 110.0 no
C33 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.3 no
C33 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.4 no
H353 . C35 . H352 . 109.2 no
C33 . C36 . H361 . 109.8 no
C33 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 109.5 no
C33 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 109.3 no
H363 . C36 . H362 . 108.8 no
C38 . C37 . C39 . 110.4(7) yes
C38 . C37 . C40 . 111.4(7) yes
C39 . C37 . C40 . 110.5(7) yes
C38 . C37 . Se5 . 112.7(5) yes
C39 . C37 . Se5 . 101.1(5) yes
C40 . C37 . Se5 . 110.2(6) yes
C37 . C38 . H381 . 108.7 no
C37 . C38 . H382 . 110.0 no
H381 . C38 . H382 . 109.6 no
C37 . C38 . H383 . 109.4 no
H381 . C38 . H383 . 109.0 no
H382 . C38 . H383 . 110.1 no
C37 . C39 . H393 . 109.8 no
C37 . C39 . H392 . 109.4 no
H393 . C39 . H392 . 108.9 no
C37 . C39 . H391 . 109.9 no
H393 . C39 . H391 . 109.4 no
H392 . C39 . H391 . 109.5 no
C37 . C40 . H402 . 109.8 no
C37 . C40 . H401 . 109.1 no
H402 . C40 . H401 . 109.5 no
C37 . C40 . H403 . 110.0 no
H402 . C40 . H403 . 108.9 no
H401 . C40 . H403 . 109.5 no
C42 . C41 . C43 . 111.9(7) yes
C42 . C41 . C44 . 110.2(8) yes
C43 . C41 . C44 . 111.8(8) yes
C42 . C41 . Se6 . 112.4(6) yes
C43 . C41 . Se6 . 108.4(6) yes
C44 . C41 . Se6 . 101.7(5) yes
C41 . C42 . H422 . 109.6 no
C41 . C42 . H421 . 110.1 no
H422 . C42 . H421 . 109.7 no
C41 . C42 . H423 . 109.3 no
H422 . C42 . H423 . 109.3 no
H421 . C42 . H423 . 108.9 no
C41 . C43 . H432 . 109.4 no
C41 . C43 . H431 . 110.3 no
H432 . C43 . H431 . 109.3 no
C41 . C43 . H433 . 109.7 no
H432 . C43 . H433 . 109.0 no
H431 . C43 . H433 . 109.1 no
C41 . C44 . H441 . 109.9 no
C41 . C44 . H443 . 110.5 no
H441 . C44 . H443 . 109.3 no
C41 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 108.9 no
H443 . C44 . H442 . 108.8 no
C46 . C45 . C47 . 111.4(8) yes
C46 . C45 . C48 . 108.8(8) yes
C47 . C45 . C48 . 111.6(7) yes
C46 . C45 . Se6 . 101.2(5) yes
C47 . C45 . Se6 . 113.1(7) yes
C48 . C45 . Se6 . 110.1(6) yes
C45 . C46 . H462 . 109.7 no
C45 . C46 . H461 . 109.4 no
H462 . C46 . H461 . 109.9 no
C45 . C46 . H463 . 109.1 no
H462 . C46 . H463 . 109.7 no
H461 . C46 . H463 . 109.0 no
C45 . C47 . H472 . 110.3 no
C45 . C47 . H473 . 109.8 no
H472 . C47 . H473 . 108.7 no
C45 . C47 . H471 . 109.9 no
H472 . C47 . H471 . 109.0 no
H473 . C47 . H471 . 109.1 no
C45 . C48 . H481 . 110.3 no
C45 . C48 . H482 . 109.2 no
H481 . C48 . H482 . 109.4 no
C45 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C50 . C49 . C51 . 110.1(9) yes
C50 . C49 . C52 . 111.1(9) yes
C51 . C49 . C52 . 113.9(10) yes
C50 . C49 . Se4 . 108.5(7) yes
C51 . C49 . Se4 . 110.6(7) yes
C52 . C49 . Se4 . 102.4(6) yes
C49 . C50 . H503 . 109.1 no
C49 . C50 . H502 . 109.8 no
H503 . C50 . H502 . 110.0 no
C49 . C50 . H501 . 108.6 no
H503 . C50 . H501 . 109.2 no
H502 . C50 . H501 . 110.1 no
C49 . C51 . H512 . 109.6 no
C49 . C51 . H511 . 109.4 no
H512 . C51 . H511 . 109.6 no
C49 . C51 . H513 . 109.1 no
H512 . C51 . H513 . 109.8 no
H511 . C51 . H513 . 109.3 no
C49 . C52 . H522 . 109.4 no
C49 . C52 . H523 . 109.6 no
H522 . C52 . H523 . 109.5 no
C49 . C52 . H521 . 109.4 no
H522 . C52 . H521 . 109.5 no
H523 . C52 . H521 . 109.5 no
C54 . C53 . C55 . 113.5(8) yes
C54 . C53 . C56 . 110.9(8) yes
C55 . C53 . C56 . 108.7(8) yes
C54 . C53 . Se4 . 112.1(6) yes
C55 . C53 . Se4 . 108.4(6) yes
C56 . C53 . Se4 . 102.6(5) yes
C53 . C54 . H542 . 109.9 no
C53 . C54 . H541 . 109.3 no
H542 . C54 . H541 . 109.7 no
C53 . C54 . H543 . 109.4 no
H542 . C54 . H543 . 109.5 no
H541 . C54 . H543 . 109.1 no
C53 . C55 . H551 . 108.5 no
C53 . C55 . H553 . 109.5 no
H551 . C55 . H553 . 109.7 no
C53 . C55 . H552 . 109.2 no
H551 . C55 . H552 . 109.6 no
H553 . C55 . H552 . 110.3 no
C53 . C56 . H561 . 109.4 no
C53 . C56 . H563 . 110.3 no
H561 . C56 . H563 . 109.6 no
C53 . C56 . H562 . 108.8 no
H561 . C56 . H562 . 109.6 no
H563 . C56 . H562 . 109.2 no
C1 . O1 . Cu1 . 131.4(5) yes
C1 . O2 . Cu2 . 129.4(5) yes
C3 . O3 . Cu1 . 128.8(5) yes
C3 . O4 . Cu2 . 128.7(5) yes
C29 . O5 . Cu3 . 128.0(5) yes
C29 . O6 . Cu4 . 128.1(5) yes
C31 . O7 . Cu3 . 130.2(6) yes
C31 . O8 . Cu4 . 131.2(5) yes
C13 . Se1 . C17 . 110.2(4) yes
C13 . Se1 . Cu1 . 114.1(3) yes
C17 . Se1 . Cu1 . 114.1(3) yes
C13 . Se1 . Cu2 . 114.1(4) yes
C17 . Se1 . Cu2 . 114.2(3) yes
Cu1 . Se1 . Cu2 . 88.84(4) yes
C9 . Se2 . C5 . 110.6(4) yes
C9 . Se2 . Cu1 . 105.5(2) yes
C5 . Se2 . Cu1 . 105.8(2) yes
C25 . Se3 . C21 . 110.4(3) yes
C25 . Se3 . Cu2 . 106.9(2) yes
C21 . Se3 . Cu2 . 105.9(3) yes
C53 . Se4 . C49 . 110.2(4) yes
C53 . Se4 . Cu3 . 116.5(3) yes
C49 . Se4 . Cu3 . 112.1(3) yes
C53 . Se4 . Cu4 . 111.8(2) yes
C49 . Se4 . Cu4 . 115.8(3) yes
Cu3 . Se4 . Cu4 . 89.27(4) yes
C37 . Se5 . C33 . 110.0(3) yes
C37 . Se5 . Cu3 . 106.1(2) yes
C33 . Se5 . Cu3 . 107.6(2) yes
C41 . Se6 . C45 . 110.0(4) yes
C41 . Se6 . Cu4 . 106.4(2) yes
C45 . Se6 . Cu4 . 105.5(2) yes
O3 . Cu1 . O1 . 95.0(3) yes
O3 . Cu1 . Se1 . 100.78(17) yes
O1 . Cu1 . Se1 . 105.58(17) yes
O3 . Cu1 . Se2 . 115.27(16) yes
O1 . Cu1 . Se2 . 111.24(17) yes
Se1 . Cu1 . Se2 . 124.57(5) yes
O3 . Cu1 . Cu2 . 72.67(16) yes
O1 . Cu1 . Cu2 . 73.21(16) yes
Se1 . Cu1 . Cu2 . 45.52(3) yes
Se2 . Cu1 . Cu2 . 169.73(5) yes
Cu1 . Cu2 . O4 . 74.55(16) yes
Cu1 . Cu2 . O2 . 73.80(16) yes
O4 . Cu2 . O2 . 95.8(3) yes
Cu1 . Cu2 . Se1 . 45.64(3) yes
O4 . Cu2 . Se1 . 106.77(17) yes
O2 . Cu2 . Se1 . 101.73(18) yes
Cu1 . Cu2 . Se3 . 168.32(5) yes
O4 . Cu2 . Se3 . 114.42(16) yes
O2 . Cu2 . Se3 . 111.30(17) yes
Se1 . Cu2 . Se3 . 122.77(5) yes
O5 . Cu3 . O7 . 95.2(3) yes
O5 . Cu3 . Se4 . 106.30(18) yes
O7 . Cu3 . Se4 . 101.95(18) yes
O5 . Cu3 . Se5 . 113.07(16) yes
O7 . Cu3 . Se5 . 112.44(17) yes
Se4 . Cu3 . Se5 . 123.72(5) yes
O5 . Cu3 . Cu4 . 74.18(16) yes
O7 . Cu3 . Cu4 . 73.88(17) yes
Se4 . Cu3 . Cu4 . 45.35(3) yes
Se5 . Cu3 . Cu4 . 169.07(5) yes
Cu3 . Cu4 . O8 . 73.02(16) yes
Cu3 . Cu4 . O6 . 73.10(16) yes
O8 . Cu4 . O6 . 95.8(3) yes
Cu3 . Cu4 . Se4 . 45.38(3) yes
O8 . Cu4 . Se4 . 104.21(17) yes
O6 . Cu4 . Se4 . 101.75(17) yes
Cu3 . Cu4 . Se6 . 170.01(5) yes
O8 . Cu4 . Se6 . 111.13(17) yes
O6 . Cu4 . Se6 . 114.68(16) yes
Se4 . Cu4 . Se6 . 124.94(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C38 . H383 . O7 . 154 0.96 2.41 3.302(14) yes
C47 . H471 . O6 . 156 0.96 2.44 3.343(14) yes
C44 . H443 . O8 . 150 0.96 2.54 3.407(14) yes
C42 . H421 . O8 . 150 0.96 2.55 3.416(14) yes
C7 . H72 . O1 . 151 0.95 2.51 3.379(14) yes
C8 . H82 . O1 . 144 0.96 2.58 3.411(14) yes
C11 . H113 . O3 . 157 0.96 2.45 3.360(14) yes
C22 . H221 . O2 . 154 0.96 2.39 3.281(14) yes


