# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mo_Sam_DPTCCuBF_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1486778'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H92 B2 Cl4 Cu8 F8 K2 N32 S8'
_chemical_formula_weight         2972.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.5024(16)
_cell_length_b                   15.5709(8)
_cell_length_c                   28.1201(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.798(2)
_cell_angle_gamma                90
_cell_volume                     12521.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1426
_cell_measurement_theta_min      2.5521
_cell_measurement_theta_max      22.8703

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             6000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.688
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26444
_diffrn_reflns_av_unetI/netI     0.1762
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12715
_reflns_number_gt                6182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

# start Validation Reply Form
_vrf_PLAT341_mo_Sam_DPTCCuBF_2_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01654 Ang.  
RESPONSE: The crystals were poorly diffracating especially at high angle so rather than collect empty frames the data collection was cut short. The crystals were grown several times but despite many attempts a stronger diffracting sample could not be found. 
;
# end Validation Reply Form





_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12715
_refine_ls_number_parameters     831
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58136(3) 0.25915(7) 0.34139(4) 0.0207(3) Uani 1 1 d . . . . .
Cu2 Cu 0.54389(3) 0.48357(7) 0.27911(4) 0.0197(3) Uani 1 1 d . . . . .
Cu3 Cu 0.54971(3) 0.39863(7) 0.36088(4) 0.0207(3) Uani 1 1 d . . . . .
Cu4 Cu 0.50594(3) 0.17023(7) 0.29789(4) 0.0213(3) Uani 1 1 d . . . . .
S5 S 0.56753(7) 0.18101(14) 0.26752(8) 0.0209(5) Uani 1 1 d . . . . .
S6 S 0.51314(7) 0.27045(14) 0.36023(8) 0.0195(5) Uani 1 1 d . . . . .
S7 S 0.51779(7) 0.47241(14) 0.19001(8) 0.0186(5) Uani 1 1 d . . . . .
S8 S 0.59988(7) 0.38227(14) 0.31203(8) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.5868(3) 0.6045(6) 0.1078(4) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.6864(3) 0.0575(6) 0.2611(4) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.7013(3) 0.1012(7) 0.2278(4) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.6837 0.1477 0.2070 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6285(3) 0.5649(7) 0.1135(4) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.6402 0.5169 0.1361 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6527(3) 0.5967(7) 0.0858(4) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.6807 0.5696 0.0886 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5945(3) 0.7064(6) 0.0485(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.5832 0.7550 0.0263 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7422(3) 0.0756(8) 0.2256(5) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.7527 0.1043 0.2027 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5697(3) 0.6747(6) 0.0750(4) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.5411 0.7008 0.0707 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7677(3) 0.0101(8) 0.2555(5) 0.056(4) Uani 1 1 d . . . . .
H4 H 0.7963 -0.0063 0.2544 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6360(4) 0.6670(7) 0.0544(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.6531 0.6895 0.0363 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7116(3) -0.0102(7) 0.2926(4) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.7015 -0.0389 0.3159 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7516(4) -0.0331(8) 0.2882(5) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.7692 -0.0803 0.3082 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5764(4) 0.6666(6) 0.2920(5) 0.047(2) Uani 1 1 d . U . . .
C14 C 0.6384(3) 0.6956(8) 0.2667(4) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.6634 0.6751 0.2593 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6116(3) 0.6373(7) 0.2809(4) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.6182 0.5775 0.2826 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6290(4) 0.7796(7) 0.2637(5) 0.057(2) Uani 1 1 d . U . . .
H13 H 0.6474 0.8186 0.2544 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5663(4) 0.7535(7) 0.2872(5) 0.0545(19) Uani 1 1 d . U . . .
H16 H 0.5407 0.7750 0.2931 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5937(4) 0.8089(7) 0.2738(5) 0.0585(19) Uani 1 1 d . U . . .
H18 H 0.5874 0.8688 0.2717 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8247(4) 0.3879(9) 0.3723(5) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.8513 0.4198 0.3947 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7426(3) 0.3607(7) 0.3371(4) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.7478(3) 0.2974(8) 0.3068(4) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.7210 0.2660 0.2843 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8300(4) 0.3231(10) 0.3420(5) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.8602 0.3095 0.3442 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7906(4) 0.2771(9) 0.3078(5) 0.068(4) Uani 1 1 d . . . . .
H21 H 0.7935 0.2331 0.2860 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5075(3) -0.0101(6) 0.3379(4) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.4682(3) 0.0183(6) 0.3441(4) 0.032(2) Uani 1 1 d . . . . .
H29 H 0.4580 0.0760 0.3358 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4438(3) -0.0373(7) 0.3624(4) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.4171 -0.0173 0.3665 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4582(4) -0.1207(8) 0.3744(5) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.4418 -0.1586 0.3873 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4969(4) -0.1491(7) 0.3678(5) 0.063(4) Uani 1 1 d . . . . .
H26 H 0.5071 -0.2069 0.3759 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5209(4) -0.0945(7) 0.3495(5) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.5472 -0.1153 0.3447 0.066 Uiso 1 1 calc R U . . .
N9 N 0.4739(2) 0.1905(5) 0.4259(3) 0.0255(17) Uani 1 1 d . . . . .
H9A H 0.4608 0.2289 0.4010 0.031 Uiso 1 1 calc R U . . .
N10 N 0.5192(2) 0.1736(5) 0.4429(3) 0.0255(17) Uani 1 1 d . . . . .
C32 C 0.4461(3) 0.1472(6) 0.4474(4) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.4660(4) 0.0926(8) 0.4897(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.4991 0.0876 0.5070 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5863(3) 0.0748(6) 0.2900(3) 0.024(2) Uani 1 1 d . . . . .
C35 C 0.5411(3) 0.2070(6) 0.4163(3) 0.0219(19) Uani 1 1 d . . . . .
C36 C 0.6475(3) 0.4252(6) 0.3663(3) 0.023(2) Uani 1 1 d . . . . .
N11 N 0.5876(2) 0.1824(5) 0.4379(3) 0.0251(17) Uani 1 1 d . . . . .
N4 N 0.6050(2) 0.4632(5) 0.4112(3) 0.0254(17) Uani 1 1 d . . . . .
N12 N 0.6112(2) 0.2041(5) 0.4111(3) 0.0220(16) Uani 1 1 d . . . . .
N7 N 0.5648(2) 0.0205(5) 0.3121(3) 0.0271(17) Uani 1 1 d . . . . .
N2 N 0.6977(2) 0.3777(5) 0.3339(3) 0.0300(19) Uani 1 1 d . . . . .
H2A H 0.6732 0.3597 0.3062 0.036 Uiso 1 1 calc R U . . .
N8 N 0.5298(2) 0.0496(5) 0.3175(3) 0.0267(17) Uani 1 1 d . . . . .
N3 N 0.6442(2) 0.4657(5) 0.4079(3) 0.0320(19) Uani 1 1 d . . . . .
N6 N 0.6445(2) 0.0867(5) 0.2636(3) 0.0268(17) Uani 1 1 d . . . . .
H6A H 0.6325 0.1365 0.2496 0.032 Uiso 1 1 calc R U . . .
N1 N 0.6908(2) 0.4196(5) 0.3710(3) 0.0318(19) Uani 1 1 d . . . . .
N5 N 0.6235(3) 0.0403(5) 0.2866(3) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.6027(4) 0.5148(8) 0.4525(4) 0.056(2) Uani 1 1 d . U . . .
C42 C 0.5630(3) 0.5088(7) 0.4609(4) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.5389 0.4700 0.4406 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3985(3) 0.1557(7) 0.4232(4) 0.038(3) Uani 1 1 d . . . . .
H40 H 0.3844 0.1924 0.3937 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4381(4) 0.0450(8) 0.5071(5) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.4520 0.0058 0.5353 0.077 Uiso 1 1 calc R U . . .
C38 C 0.3913(4) 0.0542(8) 0.4841(5) 0.061(4) Uani 1 1 d . . . . .
H38 H 0.3723 0.0227 0.4966 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3711(4) 0.1100(8) 0.4421(5) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.3381 0.1171 0.4262 0.069 Uiso 1 1 calc R U . . .
N13 N 0.5480(2) 0.6051(4) 0.3034(3) 0.0208(16) Uani 1 1 d . . . . .
N14 N 0.5235(2) 0.6354(4) 0.3264(3) 0.0238(17) Uani 1 1 d . . . . .
N16 N 0.5300(2) 0.6155(5) 0.1423(3) 0.0249(17) Uani 1 1 d . . . . .
N15 N 0.5622(2) 0.5697(5) 0.1360(3) 0.0268(18) Uani 1 1 d . . . . .
H15A H 0.5686 0.5175 0.1492 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6593(3) 0.1791(6) 0.4346(3) 0.0223(19) Uani 1 1 d . . . . .
C44 C 0.6834(3) 0.1898(6) 0.4035(4) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.6681 0.2132 0.3693 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5578(4) 0.5584(8) 0.4986(4) 0.052(3) Uani 1 1 d . . . . .
H45 H 0.5300 0.5539 0.5038 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5923(5) 0.6144(8) 0.5287(5) 0.069(2) Uani 1 1 d . U . . .
H46 H 0.5886 0.6481 0.5549 0.082 Uiso 1 1 calc R U . . .
C48 C 0.6381(5) 0.5704(8) 0.4822(5) 0.064(2) Uani 1 1 d . U . . .
H48 H 0.6660 0.5746 0.4770 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6317(5) 0.6207(8) 0.5204(5) 0.069(2) Uani 1 1 d . U . . .
H47 H 0.6554 0.6600 0.5408 0.083 Uiso 1 1 calc R U . . .
C52 C 0.6815(3) 0.1464(6) 0.4852(4) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.6652 0.1397 0.5067 0.041 Uiso 1 1 calc R U . . .
C51 C 0.7286(3) 0.1237(7) 0.5032(4) 0.045(3) Uani 1 1 d . . . . .
H51 H 0.7446 0.1008 0.5374 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7523(3) 0.1342(8) 0.4718(4) 0.052(3) Uani 1 1 d . . . . .
H50 H 0.7844 0.1189 0.4847 0.062 Uiso 1 1 calc R U . . .
C49 C 0.7300(3) 0.1659(7) 0.4230(4) 0.041(3) Uani 1 1 d . . . . .
H49 H 0.7465 0.1720 0.4016 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7810(3) 0.4075(8) 0.3707(4) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.7775 0.4518 0.3921 0.061 Uiso 1 1 calc R U . . .
F1 F 0.1383(3) 0.7793(6) 0.2265(4) 0.055(2) Uani 0.713(9) 1 d . U P A 1
F4 F 0.16323(18) 0.8212(4) 0.1659(2) 0.0474(16) Uani 1 1 d . . . A 1
F3 F 0.1292(3) 0.9171(6) 0.2022(4) 0.047(2) Uani 0.713(9) 1 d . U P A 1
F2 F 0.0862(3) 0.8177(7) 0.1444(4) 0.054(2) Uani 0.713(9) 1 d . U P A 1
B1 B 0.1287(4) 0.8311(9) 0.1835(5) 0.037(3) Uani 1 1 d . . . A 1
Cl1 Cl 0.2284(2) 0.1050(4) 0.4054(3) 0.0799(18) Uani 0.578(6) 1 d D U P B 1
Cl2 Cl 0.2628(4) 0.2411(7) 0.3678(5) 0.090(2) Uani 0.578(6) 1 d D U P B 1
C54 C 0.2278(8) 0.2061(10) 0.3922(12) 0.093(2) Uani 0.578(6) 1 d D U P B 1
H54A H 0.2346 0.2383 0.4249 0.112 Uiso 0.578(6) 1 calc R U P B 1
H54B H 0.1955 0.2212 0.3674 0.112 Uiso 0.578(6) 1 calc R U P B 1
K2 K 0.3021(5) 0.0744(6) 0.5755(4) 0.244(6) Uani 0.578(6) 1 d . U P B 1
C55 C 0.5070(3) 0.5807(5) 0.1668(3) 0.0212(19) Uani 1 1 d . . . . .
K1 K 0.3570(3) 0.1890(7) 0.5708(3) 0.115(4) Uani 0.422(6) 1 d . U P B 2
Cl1' Cl 0.2466(4) 0.1251(8) 0.4447(6) 0.104(2) Uani 0.422(6) 1 d D U P B 2
Cl2' Cl 0.2588(7) 0.2653(10) 0.3800(7) 0.098(3) Uani 0.422(6) 1 d D U P B 2
C1' C 0.2578(13) 0.2212(13) 0.4316(12) 0.096(2) Uani 0.422(6) 1 d D U P B 2
H1'1 H 0.2892 0.2335 0.4596 0.115 Uiso 0.422(6) 1 calc R U P B 2
H1'2 H 0.2359 0.2576 0.4397 0.115 Uiso 0.422(6) 1 calc R U P B 2
F1' F 0.1096(7) 0.7464(14) 0.1842(9) 0.052(3) Uani 0.287(9) 1 d . U P A 2
F2' F 0.0861(9) 0.8634(17) 0.1399(11) 0.049(3) Uani 0.287(9) 1 d . U P A 2
F3' F 0.1365(10) 0.8840(19) 0.2198(11) 0.056(3) Uani 0.287(9) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N12 1.977(7) . ?
Cu1 S8 2.258(2) . ?
Cu1 S5 2.286(2) . ?
Cu1 S6 2.426(2) . ?
Cu1 Cu3 2.5435(14) . ?
Cu1 Cu4 2.5730(14) . ?
Cu2 N13 1.998(7) . ?
Cu2 S8 2.255(2) . ?
Cu2 S7 2.292(2) . ?
Cu2 S7 2.445(2) 2_655 ?
Cu2 Cu2 2.5554(19) 2_655 ?
Cu2 Cu3 2.5915(14) . ?
Cu3 N4 1.993(7) . ?
Cu3 S6 2.301(2) . ?
Cu3 S7 2.310(2) 2_655 ?
Cu3 S8 2.504(2) . ?
Cu4 N8 2.013(7) . ?
Cu4 S5 2.280(2) 2_655 ?
Cu4 S6 2.286(2) . ?
Cu4 S5 2.432(2) . ?
Cu4 Cu4 2.559(2) 2_655 ?
S5 C34 1.780(9) . ?
S5 Cu4 2.280(2) 2_655 ?
S6 C35 1.754(9) . ?
S7 C55 1.788(9) . ?
S7 Cu3 2.310(2) 2_655 ?
S7 Cu2 2.445(2) 2_655 ?
S8 C36 1.762(8) . ?
C7 C10 1.387(13) . ?
C7 C9 1.399(12) . ?
C7 N15 1.427(10) . ?
C1 C6 1.390(13) . ?
C1 C2 1.392(13) . ?
C1 N6 1.425(10) . ?
C6 C5 1.374(12) . ?
C6 H6 0.9500 . ?
C9 C8 1.391(12) . ?
C9 H9 0.9500 . ?
C8 C12 1.366(14) . ?
C8 H8 0.9500 . ?
C11 C10 1.375(11) . ?
C11 C12 1.391(13) . ?
C11 H11 0.9500 . ?
C5 C4 1.351(16) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C4 C3 1.394(16) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C2 C3 1.365(13) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C17 C15 1.353(12) . ?
C17 C16 1.384(14) . ?
C17 N13 1.436(11) . ?
C14 C13 1.337(15) . ?
C14 C15 1.405(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C13 C18 1.336(14) . ?
C13 H13 0.9500 . ?
C16 C18 1.380(13) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C23 C22 1.375(18) . ?
C23 C53 1.392(13) . ?
C23 H23 0.9500 . ?
C19 C20 1.356(14) . ?
C19 C53 1.389(14) . ?
C19 N2 1.407(10) . ?
C20 C21 1.374(13) . ?
C20 H20 0.9500 . ?
C22 C21 1.407(18) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C24 C25 1.376(13) . ?
C24 C29 1.394(11) . ?
C24 N8 1.422(11) . ?
C29 C28 1.390(13) . ?
C29 H29 0.9500 . ?
C28 C27 1.371(15) . ?
C28 H28 0.9500 . ?
C27 C26 1.382(14) . ?
C27 H27 0.9500 . ?
C26 C25 1.372(13) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
N9 N10 1.328(9) . ?
N9 C32 1.425(10) . ?
N9 H9A 0.8800 . ?
N10 C35 1.316(10) . ?
C32 C40 1.370(11) . ?
C32 C33 1.379(13) . ?
C33 C37 1.388(13) . ?
C33 H33 0.9500 . ?
C34 N5 1.331(10) . ?
C34 N7 1.381(11) . ?
C35 N11 1.383(10) . ?
C36 N1 1.316(10) . ?
C36 N3 1.372(11) . ?
N11 N12 1.308(9) . ?
N4 N3 1.279(9) . ?
N4 C41 1.440(11) . ?
N12 C43 1.430(10) . ?
N7 N8 1.260(9) . ?
N2 N1 1.324(10) . ?
N2 H2A 0.8800 . ?
N6 N5 1.319(10) . ?
N6 H6A 0.8800 . ?
C41 C42 1.370(13) . ?
C41 C48 1.382(14) . ?
C42 C45 1.375(13) . ?
C42 H42 0.9500 . ?
C40 C39 1.386(13) . ?
C40 H40 0.9500 . ?
C37 C38 1.345(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(16) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N13 N14 1.287(9) . ?
N14 C55 1.354(10) 2_655 ?
N16 C55 1.310(10) . ?
N16 N15 1.311(9) . ?
N15 H15A 0.8800 . ?
C43 C44 1.387(11) . ?
C43 C52 1.391(12) . ?
C44 C49 1.387(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.359(16) . ?
C46 H46 0.9500 . ?
C48 C47 1.414(14) . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C52 C51 1.398(11) . ?
C52 H52 0.9500 . ?
C51 C50 1.385(13) . ?
C51 H51 0.9500 . ?
C50 C49 1.345(13) . ?
C50 H50 0.9500 . ?
C49 H49 0.9500 . ?
C53 H53 0.9500 . ?
F1 B1 1.377(14) . ?
F4 B1 1.380(11) . ?
F3 B1 1.437(16) . ?
F2 B1 1.344(15) . ?
Cl1 C54 1.615(10) . ?
Cl2 C54 1.619(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N14 1.354(10) 2_655 ?
Cl1' C1' 1.614(10) . ?
Cl2' C1' 1.618(10) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Cu1 S8 129.9(2) . . ?
N12 Cu1 S5 120.0(2) . . ?
S8 Cu1 S5 95.72(8) . . ?
N12 Cu1 S6 84.92(19) . . ?
S8 Cu1 S6 113.99(8) . . ?
S5 Cu1 S6 112.85(8) . . ?
N12 Cu1 Cu3 102.9(2) . . ?
S8 Cu1 Cu3 62.52(6) . . ?
S5 Cu1 Cu3 135.05(7) . . ?
S6 Cu1 Cu3 55.10(6) . . ?
N12 Cu1 Cu4 101.4(2) . . ?
S8 Cu1 Cu4 127.70(7) . . ?
S5 Cu1 Cu4 59.71(6) . . ?
S6 Cu1 Cu4 54.33(6) . . ?
Cu3 Cu1 Cu4 101.22(4) . . ?
N13 Cu2 S8 126.5(2) . . ?
N13 Cu2 S7 112.8(2) . . ?
S8 Cu2 S7 104.83(8) . . ?
N13 Cu2 S7 83.84(19) . 2_655 ?
S8 Cu2 S7 113.94(8) . 2_655 ?
S7 Cu2 S7 114.12(6) . 2_655 ?
N13 Cu2 Cu2 96.70(18) . 2_655 ?
S8 Cu2 Cu2 135.47(6) . 2_655 ?
S7 Cu2 Cu2 60.27(6) . 2_655 ?
S7 Cu2 Cu2 54.52(6) 2_655 2_655 ?
N13 Cu2 Cu3 102.1(2) . . ?
S8 Cu2 Cu3 61.75(6) . . ?
S7 Cu2 Cu3 142.23(7) . . ?
S7 Cu2 Cu3 54.52(6) 2_655 . ?
Cu2 Cu2 Cu3 102.90(5) 2_655 . ?
N4 Cu3 S6 136.7(2) . . ?
N4 Cu3 S7 119.5(2) . 2_655 ?
S6 Cu3 S7 95.66(8) . 2_655 ?
N4 Cu3 S8 82.9(2) . . ?
S6 Cu3 S8 109.67(8) . . ?
S7 Cu3 S8 109.85(8) 2_655 . ?
N4 Cu3 Cu1 106.2(2) . . ?
S6 Cu3 Cu1 59.86(6) . . ?
S7 Cu3 Cu1 129.30(7) 2_655 . ?
S8 Cu3 Cu1 53.15(6) . . ?
N4 Cu3 Cu2 95.0(2) . . ?
S6 Cu3 Cu2 125.93(7) . . ?
S7 Cu3 Cu2 59.50(6) 2_655 . ?
S8 Cu3 Cu2 52.50(6) . . ?
Cu1 Cu3 Cu2 97.63(5) . . ?
N8 Cu4 S5 115.2(2) . 2_655 ?
N8 Cu4 S6 121.4(2) . . ?
S5 Cu4 S6 108.01(8) 2_655 . ?
N8 Cu4 S5 84.2(2) . . ?
S5 Cu4 S5 113.65(7) 2_655 . ?
S6 Cu4 S5 112.65(8) . . ?
N8 Cu4 Cu4 99.3(2) . 2_655 ?
S5 Cu4 Cu4 60.00(6) 2_655 2_655 ?
S6 Cu4 Cu4 136.95(6) . 2_655 ?
S5 Cu4 Cu4 54.28(6) . 2_655 ?
N8 Cu4 Cu1 102.0(2) . . ?
S5 Cu4 Cu1 140.04(8) 2_655 . ?
S6 Cu4 Cu1 59.56(6) . . ?
S5 Cu4 Cu1 54.27(6) . . ?
Cu4 Cu4 Cu1 101.45(5) 2_655 . ?
C34 S5 Cu4 106.9(3) . 2_655 ?
C34 S5 Cu1 105.2(3) . . ?
Cu4 S5 Cu1 120.96(9) 2_655 . ?
C34 S5 Cu4 90.3(3) . . ?
Cu4 S5 Cu4 65.71(6) 2_655 . ?
Cu1 S5 Cu4 66.02(6) . . ?
C35 S6 Cu4 99.0(3) . . ?
C35 S6 Cu3 114.9(3) . . ?
Cu4 S6 Cu3 119.11(9) . . ?
C35 S6 Cu1 90.0(3) . . ?
Cu4 S6 Cu1 66.12(6) . . ?
Cu3 S6 Cu1 65.05(6) . . ?
C55 S7 Cu2 104.7(3) . . ?
C55 S7 Cu3 104.9(3) . 2_655 ?
Cu2 S7 Cu3 121.99(9) . 2_655 ?
C55 S7 Cu2 90.2(3) . 2_655 ?
Cu2 S7 Cu2 65.20(6) . 2_655 ?
Cu3 S7 Cu2 65.99(6) 2_655 2_655 ?
C36 S8 Cu2 109.0(3) . . ?
C36 S8 Cu1 105.2(3) . . ?
Cu2 S8 Cu1 117.80(9) . . ?
C36 S8 Cu3 89.5(3) . . ?
Cu2 S8 Cu3 65.75(6) . . ?
Cu1 S8 Cu3 64.32(6) . . ?
C10 C7 C9 120.3(8) . . ?
C10 C7 N15 121.5(8) . . ?
C9 C7 N15 118.2(9) . . ?
C6 C1 C2 122.5(8) . . ?
C6 C1 N6 117.3(9) . . ?
C2 C1 N6 120.1(9) . . ?
C5 C6 C1 118.4(10) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
C8 C9 C7 119.3(9) . . ?
C8 C9 H9 120.3 . . ?
C7 C9 H9 120.3 . . ?
C12 C8 C9 119.6(9) . . ?
C12 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C11 C12 119.7(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C4 C5 C6 121.1(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C11 C10 C7 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C7 C10 H10 120.1 . . ?
C5 C4 C3 119.2(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C8 C12 C11 121.3(9) . . ?
C8 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C3 C2 C1 116.1(11) . . ?
C3 C2 H2 121.9 . . ?
C1 C2 H2 121.9 . . ?
C2 C3 C4 122.7(12) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C15 C17 C16 119.0(9) . . ?
C15 C17 N13 118.4(9) . . ?
C16 C17 N13 122.3(8) . . ?
C13 C14 C15 120.5(10) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C17 C15 C14 119.7(10) . . ?
C17 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C18 C13 C14 120.2(10) . . ?
C18 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C18 C16 C17 119.6(10) . . ?
C18 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C13 C18 C16 121.0(11) . . ?
C13 C18 H18 119.5 . . ?
C16 C18 H18 119.5 . . ?
C22 C23 C53 121.1(12) . . ?
C22 C23 H23 119.4 . . ?
C53 C23 H23 119.4 . . ?
C20 C19 C53 120.7(9) . . ?
C20 C19 N2 118.6(9) . . ?
C53 C19 N2 120.7(10) . . ?
C19 C20 C21 121.9(11) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C23 C22 C21 119.7(10) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C20 C21 C22 118.3(12) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C25 C24 C29 118.2(9) . . ?
C25 C24 N8 124.5(8) . . ?
C29 C24 N8 117.2(8) . . ?
C28 C29 C24 120.4(9) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C27 C28 C29 120.3(10) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.9 . . ?
C28 C27 C26 119.3(10) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C25 C26 C27 120.5(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C25 C24 121.3(10) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
N10 N9 C32 120.8(7) . . ?
N10 N9 H9A 119.6 . . ?
C32 N9 H9A 119.6 . . ?
C35 N10 N9 117.2(7) . . ?
C40 C32 C33 119.7(8) . . ?
C40 C32 N9 118.8(8) . . ?
C33 C32 N9 121.3(8) . . ?
C32 C33 C37 120.5(10) . . ?
C32 C33 H33 119.8 . . ?
C37 C33 H33 119.8 . . ?
N5 C34 N7 113.4(8) . . ?
N5 C34 S5 121.4(7) . . ?
N7 C34 S5 125.3(6) . . ?
N10 C35 N11 110.6(8) . . ?
N10 C35 S6 123.2(6) . . ?
N11 C35 S6 126.2(6) . . ?
N1 C36 N3 112.9(7) . . ?
N1 C36 S8 122.2(7) . . ?
N3 C36 S8 124.8(6) . . ?
N12 N11 C35 115.4(7) . . ?
N3 N4 C41 114.7(7) . . ?
N3 N4 Cu3 123.2(6) . . ?
C41 N4 Cu3 122.0(6) . . ?
N11 N12 C43 114.3(7) . . ?
N11 N12 Cu1 122.3(5) . . ?
C43 N12 Cu1 123.2(5) . . ?
N8 N7 C34 116.9(7) . . ?
N1 N2 C19 122.4(8) . . ?
N1 N2 H2A 118.8 . . ?
C19 N2 H2A 118.8 . . ?
N7 N8 C24 114.8(7) . . ?
N7 N8 Cu4 123.2(6) . . ?
C24 N8 Cu4 122.0(5) . . ?
N4 N3 C36 117.9(7) . . ?
N5 N6 C1 121.0(8) . . ?
N5 N6 H6A 119.5 . . ?
C1 N6 H6A 119.5 . . ?
C36 N1 N2 117.2(7) . . ?
N6 N5 C34 116.9(8) . . ?
C42 C41 C48 120.3(10) . . ?
C42 C41 N4 117.3(9) . . ?
C48 C41 N4 122.4(9) . . ?
C41 C42 C45 120.4(10) . . ?
C41 C42 H42 119.8 . . ?
C45 C42 H42 119.8 . . ?
C32 C40 C39 119.2(10) . . ?
C32 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C38 C37 C33 120.2(11) . . ?
C38 C37 H37 119.9 . . ?
C33 C37 H37 119.9 . . ?
C37 C38 C39 119.7(10) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.7(10) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
N14 N13 C17 115.5(7) . . ?
N14 N13 Cu2 123.5(5) . . ?
C17 N13 Cu2 120.8(5) . . ?
N13 N14 C55 116.8(7) . 2_655 ?
C55 N16 N15 118.4(8) . . ?
N16 N15 C7 119.9(8) . . ?
N16 N15 H15A 120.0 . . ?
C7 N15 H15A 120.0 . . ?
C44 C43 C52 120.9(8) . . ?
C44 C43 N12 115.4(8) . . ?
C52 C43 N12 123.7(7) . . ?
C49 C44 C43 119.2(9) . . ?
C49 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C42 120.9(10) . . ?
C46 C45 H45 119.6 . . ?
C42 C45 H45 119.6 . . ?
C47 C46 C45 118.9(10) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C41 C48 C47 118.0(11) . . ?
C41 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C46 C47 C48 121.6(11) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C52 C51 117.7(8) . . ?
C43 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
C50 C51 C52 121.0(9) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C49 C50 C51 120.1(9) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C49 C44 121.0(9) . . ?
C50 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C19 C53 C23 118.2(11) . . ?
C19 C53 H53 120.9 . . ?
C23 C53 H53 120.9 . . ?
F2 B1 F1 113.8(10) . . ?
F2 B1 F4 110.7(10) . . ?
F1 B1 F4 109.5(9) . . ?
F2 B1 F3 107.4(10) . . ?
F1 B1 F3 105.1(10) . . ?
F4 B1 F3 110.2(9) . . ?
Cl1 C54 Cl2 118.7(14) . . ?
Cl1 C54 H54A 107.6 . . ?
Cl2 C54 H54A 107.6 . . ?
Cl1 C54 H54B 107.6 . . ?
Cl2 C54 H54B 107.6 . . ?
H54A C54 H54B 107.1 . . ?
N16 C55 N14 113.2(8) . 2_655 ?
N16 C55 S7 121.3(6) . . ?
N14 C55 S7 125.5(6) 2_655 . ?
Cl1' C1' Cl2' 133(2) . . ?
Cl1' C1' H1'1 103.9 . . ?
Cl2' C1' H1'1 103.9 . . ?
Cl1' C1' H1'2 103.9 . . ?
Cl2' C1' H1'2 103.9 . . ?
H1'1 C1' H1'2 105.4 . . ?

_refine_diff_density_max         1.953
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_mo_Rachel_AgHg_Et2O_0m
_database_code_depnum_ccdc_archive 'CCDC 1486775'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H56 Ag2 Cl2 Hg2 N16 O10 S4, 2(C3 H6 O)'
_chemical_formula_sum            'C64 H68 Ag2 Cl2 Hg2 N16 O12 S4'
_chemical_formula_weight         2069.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7453(4)
_cell_length_b                   12.3139(4)
_cell_length_c                   14.0203(4)
_cell_angle_alpha                100.8190(10)
_cell_angle_beta                 98.4200(10)
_cell_angle_gamma                107.7650(10)
_cell_volume                     1851.22(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.79

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.910
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2441
_exptl_absorpt_correction_T_max  0.7914
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39414
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.792
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10303
_reflns_number_gt                9110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+0.3675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10303
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0428
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.03482(2) 0.72878(2) 1.10219(2) 0.01959(3) Uani 1 1 d . . . . .
Ag2 Ag -0.08855(2) 0.54520(2) 0.85288(2) 0.02612(4) Uani 1 1 d . . . . .
S1 S 0.17147(5) 0.67149(4) 1.21275(4) 0.01840(10) Uani 1 1 d . . . . .
S2 S -0.12418(5) 0.71149(4) 0.96341(4) 0.01821(10) Uani 1 1 d . . . . .
Cl1 Cl 0.23195(5) 0.56606(5) 0.93520(4) 0.02511(11) Uani 1 1 d . . . . .
N1 N -0.00390(16) 0.79485(15) 1.27164(14) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.04098(17) 0.75889(15) 1.34235(14) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.15196(17) 0.65999(15) 1.40239(14) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.22462(17) 0.59697(15) 1.39983(14) 0.0211(4) Uani 1 1 d . . . . .
H4' H 0.2632 0.5900 1.3510 0.025 Uiso 1 1 calc R U . . .
N5 N 0.07060(16) 0.90689(15) 0.95133(14) 0.0186(4) Uani 1 1 d . . . . .
N6 N 0.13540(16) 0.88538(14) 1.02110(13) 0.0178(4) Uani 1 1 d . . . . .
N7 N -0.10550(16) 0.86073(15) 0.84176(14) 0.0187(4) Uani 1 1 d . . . . .
N8 N -0.21837(16) 0.79212(15) 0.79497(14) 0.0201(4) Uani 1 1 d . . . . .
H8' H -0.2508 0.7237 0.8084 0.024 Uiso 1 1 calc R U . . .
O1 O -0.05316(18) 0.63584(15) 0.71540(13) 0.0378(4) Uani 1 1 d . . . . .
O3 O 0.1933(2) 0.45231(18) 0.86955(19) 0.0677(8) Uani 1 1 d . . . . .
O4 O 0.3046(2) 0.64721(18) 0.89058(18) 0.0585(6) Uani 1 1 d . . . . .
O5 O 0.2995(2) 0.5682(3) 1.02757(18) 0.0801(9) Uani 1 1 d . . . . .
O6 O 0.65022(15) 0.51017(15) 0.75173(13) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.1714(2) 0.5444(2) 1.55077(18) 0.0287(5) Uani 1 1 d . . . . .
H1 H 0.1144 0.5849 1.5492 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1878(2) 0.4883(2) 1.6261(2) 0.0346(6) Uani 1 1 d . . . . .
H2 H 0.1425 0.4915 1.6768 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2693(2) 0.4281(2) 1.6281(2) 0.0354(6) Uani 1 1 d . . . . .
H3 H 0.2803 0.3902 1.6800 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3346(2) 0.4232(2) 1.5545(2) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.3899 0.3807 1.5553 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3206(2) 0.4799(2) 1.47889(19) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.3664 0.4769 1.4286 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2390(2) 0.54076(18) 1.47772(16) 0.0212(5) Uani 1 1 d . . . . .
C7 C 0.11986(19) 0.69753(17) 1.32437(16) 0.0186(4) Uani 1 1 d . . . . .
C8 C -0.05021(19) 0.83222(17) 0.91649(16) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.25954(19) 0.96148(18) 1.05049(16) 0.0182(4) Uani 1 1 d . . . . .
C10 C 0.3025(2) 1.06665(18) 1.02194(18) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.2480 1.0910 0.9811 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4248(2) 1.1349(2) 1.05344(19) 0.0287(5) Uani 1 1 d . . . . .
H11 H 0.4546 1.2061 1.0334 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4616(2) 0.9976(2) 1.1427(2) 0.0332(6) Uani 1 1 d . . . . .
H12 H 0.5161 0.9744 1.1848 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3395(2) 0.9272(2) 1.11075(18) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.3106 0.8555 1.1302 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5047(2) 1.1007(2) 1.1139(2) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.5888 1.1483 1.1355 0.039 Uiso 1 1 calc R U . . .
C16 C -0.2865(2) 0.82806(18) 0.72411(16) 0.0194(4) Uani 1 1 d . . . . .
C17 C -0.4049(2) 0.7542(2) 0.67766(19) 0.0287(5) Uani 1 1 d . . . . .
H17 H -0.4368 0.6796 0.6918 0.034 Uiso 1 1 calc R U . . .
C18 C -0.2391(2) 0.93688(19) 0.70301(17) 0.0230(5) Uani 1 1 d . . . . .
H18 H -0.1578 0.9874 0.7342 0.028 Uiso 1 1 calc R U . . .
C19 C -0.3124(2) 0.9707(2) 0.63556(19) 0.0295(5) Uani 1 1 d . . . . .
H19 H -0.2806 1.0449 0.6209 0.035 Uiso 1 1 calc R U . . .
C20 C -0.4302(2) 0.8983(2) 0.5897(2) 0.0349(6) Uani 1 1 d . . . . .
H20 H -0.4794 0.9227 0.5440 0.042 Uiso 1 1 calc R U . . .
C21 C -0.4768(2) 0.7894(2) 0.6106(2) 0.0359(6) Uani 1 1 d . . . . .
H21 H -0.5579 0.7389 0.5789 0.043 Uiso 1 1 calc R U . . .
C22 C -0.0890(2) 0.85183(18) 1.29661(17) 0.0210(4) Uani 1 1 d . . . . .
C23 C -0.1565(3) 0.8768(3) 1.2211(2) 0.0376(6) Uani 1 1 d . . . . .
H23 H -0.1432 0.8596 1.1556 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1076(3) 0.8795(3) 1.3920(2) 0.0437(7) Uani 1 1 d . . . . .
H24 H -0.0611 0.8630 1.4453 0.052 Uiso 1 1 calc R U . . .
C25 C -0.2440(3) 0.9270(3) 1.2397(2) 0.0425(7) Uani 1 1 d . . . . .
H25 H -0.2916 0.9427 1.1865 0.051 Uiso 1 1 calc R U . . .
C26 C -0.2625(2) 0.9538(2) 1.3332(2) 0.0366(6) Uani 1 1 d . . . . .
H26 H -0.3227 0.9884 1.3456 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1941(3) 0.9310(3) 1.4092(2) 0.0503(8) Uani 1 1 d . . . . .
H27 H -0.2063 0.9508 1.4749 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0202(2) 0.7174(2) 0.69545(19) 0.0290(5) Uani 1 1 d . . . . .
C29 C 0.1506(3) 0.7678(3) 0.7511(2) 0.0436(7) Uani 1 1 d . . . . .
H29A H 0.1670 0.8475 0.7909 0.065 Uiso 1 1 calc R U . . .
H29B H 0.2046 0.7706 0.7039 0.065 Uiso 1 1 calc R U . . .
H29C H 0.1659 0.7183 0.7952 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0186(2) 0.7707(2) 0.6143(2) 0.0344(6) Uani 1 1 d . . . . .
H30A H -0.1068 0.7321 0.5867 0.052 Uiso 1 1 calc R U . . .
H30B H 0.0263 0.7600 0.5617 0.052 Uiso 1 1 calc R U . . .
H30C H -0.0009 0.8549 0.6415 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5674(2) 0.4594(2) 0.78846(19) 0.0272(5) Uani 1 1 d . . . . .
C31 C 0.5191(3) 0.5265(3) 0.8615(2) 0.0438(7) Uani 1 1 d . . . . .
H31A H 0.5851 0.5986 0.9003 0.066 Uiso 1 1 calc R U . . .
H31B H 0.4870 0.4783 0.9062 0.066 Uiso 1 1 calc R U . . .
H31C H 0.4532 0.5470 0.8263 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5110(3) 0.3284(2) 0.7603(2) 0.0455(7) Uani 1 1 d . . . . .
H33A H 0.5402 0.2962 0.7032 0.068 Uiso 1 1 calc R U . . .
H33B H 0.4216 0.3058 0.7427 0.068 Uiso 1 1 calc R U . . .
H33C H 0.5343 0.2972 0.8166 0.068 Uiso 1 1 calc R U . . .
O2 O 0.1273(7) 0.603(3) 0.9502(7) 0.051(4) Uani 0.78(7) 1 d . . P A 1
O2' O 0.117(2) 0.557(5) 0.9601(19) 0.036(5) Uani 0.22(7) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S1 2.4185(5) . ?
Hg1 S2 2.4200(5) . ?
Hg1 N6 2.4966(16) . ?
Hg1 N1 2.5158(18) . ?
Ag2 O1 2.4275(17) . ?
Ag2 S1 2.4789(5) 2_567 ?
Ag2 S2 2.5083(6) . ?
Ag2 O2 2.514(6) . ?
Ag2 O2' 2.60(2) . ?
S1 C7 1.768(2) . ?
S1 Ag2 2.4789(5) 2_567 ?
S2 C8 1.773(2) . ?
Cl1 O5 1.407(2) . ?
Cl1 O4 1.4101(19) . ?
Cl1 O2' 1.42(2) . ?
Cl1 O3 1.422(2) . ?
Cl1 O2 1.461(10) . ?
N1 N2 1.269(2) . ?
N1 C22 1.432(3) . ?
N2 C7 1.385(3) . ?
N3 C7 1.314(3) . ?
N3 N4 1.317(2) . ?
N4 C6 1.415(3) . ?
N4 H4' 0.8800 . ?
N5 N6 1.268(2) . ?
N5 C8 1.389(3) . ?
N6 C9 1.421(3) . ?
N7 C8 1.312(3) . ?
N7 N8 1.325(2) . ?
N8 C16 1.404(3) . ?
N8 H8' 0.8800 . ?
O1 C28 1.215(3) . ?
O6 C32 1.224(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C9 C13 1.384(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.376(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 C18 1.391(3) . ?
C17 C21 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.367(3) . ?
C22 C24 1.382(3) . ?
C23 C25 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C27 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.493(4) . ?
C28 C30 1.498(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C31 1.480(4) . ?
C32 C33 1.493(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Hg1 S2 159.310(18) . . ?
S1 Hg1 N6 115.81(4) . . ?
S2 Hg1 N6 76.06(4) . . ?
S1 Hg1 N1 75.68(4) . . ?
S2 Hg1 N1 115.28(4) . . ?
N6 Hg1 N1 117.17(6) . . ?
O1 Ag2 S1 108.72(4) . 2_567 ?
O1 Ag2 S2 97.44(5) . . ?
S1 Ag2 S2 142.303(18) 2_567 . ?
O1 Ag2 O2 100.7(6) . . ?
S1 Ag2 O2 108.7(7) 2_567 . ?
S2 Ag2 O2 92.0(4) . . ?
O1 Ag2 O2' 110.9(10) . . ?
S1 Ag2 O2' 97.0(11) 2_567 . ?
S2 Ag2 O2' 98.4(7) . . ?
C7 S1 Hg1 101.09(7) . . ?
C7 S1 Ag2 104.84(7) . 2_567 ?
Hg1 S1 Ag2 100.40(2) . 2_567 ?
C8 S2 Hg1 101.14(7) . . ?
C8 S2 Ag2 101.56(7) . . ?
Hg1 S2 Ag2 93.927(18) . . ?
O5 Cl1 O4 110.20(16) . . ?
O5 Cl1 O2' 99.9(13) . . ?
O4 Cl1 O2' 130(2) . . ?
O5 Cl1 O3 110.73(18) . . ?
O4 Cl1 O3 108.22(14) . . ?
O2' Cl1 O3 96.4(16) . . ?
O5 Cl1 O2 109.6(5) . . ?
O4 Cl1 O2 106.9(12) . . ?
O3 Cl1 O2 111.1(8) . . ?
N2 N1 C22 113.39(18) . . ?
N2 N1 Hg1 117.85(13) . . ?
C22 N1 Hg1 127.77(14) . . ?
N1 N2 C7 117.98(18) . . ?
C7 N3 N4 120.25(19) . . ?
N3 N4 C6 118.23(18) . . ?
N3 N4 H4' 120.9 . . ?
C6 N4 H4' 120.9 . . ?
N6 N5 C8 117.49(17) . . ?
N5 N6 C9 114.89(17) . . ?
N5 N6 Hg1 118.88(13) . . ?
C9 N6 Hg1 126.05(13) . . ?
C8 N7 N8 118.81(17) . . ?
N7 N8 C16 120.29(17) . . ?
N7 N8 H8' 119.9 . . ?
C16 N8 H8' 119.9 . . ?
C28 O1 Ag2 140.58(18) . . ?
C2 C1 C6 119.4(2) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 N4 118.7(2) . . ?
C1 C6 N4 120.9(2) . . ?
N3 C7 N2 110.56(18) . . ?
N3 C7 S1 123.81(16) . . ?
N2 C7 S1 125.63(15) . . ?
N7 C8 N5 111.49(17) . . ?
N7 C8 S2 122.65(16) . . ?
N5 C8 S2 125.86(16) . . ?
C13 C9 C10 119.8(2) . . ?
C13 C9 N6 116.83(18) . . ?
C10 C9 N6 123.32(19) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C15 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C15 C11 H11 119.7 . . ?
C15 C12 C13 120.5(2) . . ?
C15 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C9 C13 C12 119.9(2) . . ?
C9 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C15 C11 119.6(2) . . ?
C12 C15 H15 120.2 . . ?
C11 C15 H15 120.2 . . ?
C17 C16 C18 120.2(2) . . ?
C17 C16 N8 118.48(19) . . ?
C18 C16 N8 121.3(2) . . ?
C16 C17 C21 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C21 C17 H17 120.0 . . ?
C16 C18 C19 119.0(2) . . ?
C16 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C17 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C17 C21 H21 120.0 . . ?
C23 C22 C24 119.2(2) . . ?
C23 C22 N1 117.6(2) . . ?
C24 C22 N1 123.2(2) . . ?
C22 C23 C25 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C25 C23 H23 119.8 . . ?
C27 C24 C22 119.6(3) . . ?
C27 C24 H24 120.2 . . ?
C22 C24 H24 120.2 . . ?
C26 C25 C23 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C23 C25 H25 119.8 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C24 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C24 C27 H27 119.6 . . ?
O1 C28 C29 121.3(2) . . ?
O1 C28 C30 120.5(2) . . ?
C29 C28 C30 118.2(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C32 C31 120.8(2) . . ?
O6 C32 C33 121.2(2) . . ?
C31 C32 C33 118.0(2) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1 O2 Ag2 134.4(6) . . ?
Cl1 O2' Ag2 130.8(19) . . ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_mo_Rachel_AgHg_0m
_database_code_depnum_ccdc_archive 'CCDC 1486774'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Hg N8 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C30 H28 Hg N10 O0 S2'
_chemical_formula_weight         793.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.7448(19)
_cell_length_b                   5.3260(4)
_cell_length_c                   13.8216(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.577(2)
_cell_angle_gamma                90
_cell_volume                     1534.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6638
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      23.98

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    5.191
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7784
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.537
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             3329
_reflns_number_gt                3240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_max     0.708
_reflns_Friedel_fraction_full    0.791

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1072 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3329
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_restrained_S_all      0.815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 1.0000 1.08913(7) 0.5000 0.01985(9) Uani 1 2 d S T P . .
S1 S 0.97707(8) 1.1786(3) 0.32546(10) 0.0219(4) Uani 1 1 d . . . . .
N1 N 0.9100(3) 0.7876(9) 0.4210(3) 0.0167(11) Uani 1 1 d . . . . .
N2 N 0.8836(3) 0.8124(10) 0.3267(4) 0.0203(12) Uani 1 1 d . . . . .
N3 N 0.8719(3) 1.0139(9) 0.1827(3) 0.0200(13) Uani 1 1 d . . . . .
N4 N 0.8871(3) 1.1910(10) 0.1246(4) 0.0212(12) Uani 1 1 d . . . . .
H4' H 0.9201 1.2910 0.1487 0.025 Uiso 1 1 calc R U . . .
N5 N -0.0047(3) 0.590(3) 0.1404(3) 0.0384(13) Uani 1 1 d . . . . .
C1 C 0.8807(3) 0.599(3) 0.4679(4) 0.0200(12) Uani 1 1 d . . . . .
C2 C 0.8981(3) 0.608(3) 0.5732(4) 0.0230(16) Uani 1 1 d . . . . .
H2 H 0.9280 0.7288 0.6097 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8701(3) 0.4319(13) 0.6233(5) 0.0268(16) Uani 1 1 d . . . . .
H3 H 0.8813 0.4320 0.6949 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8264(4) 0.2586(13) 0.5693(5) 0.0297(16) Uani 1 1 d . . . . .
H4 H 0.8072 0.1423 0.6040 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8104(4) 0.2536(13) 0.4646(5) 0.0284(16) Uani 1 1 d . . . . .
H5 H 0.7809 0.1320 0.4281 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8374(4) 0.4258(12) 0.4131(5) 0.0258(15) Uani 1 1 d . . . . .
H6 H 0.8262 0.4242 0.3414 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9086(3) 0.9944(11) 0.2765(4) 0.0184(13) Uani 1 1 d . . . . .
C8 C 0.8486(3) 1.2133(12) 0.0235(4) 0.0170(13) Uani 1 1 d . . . . .
C9 C 0.8023(3) 1.0345(11) -0.0193(4) 0.0193(17) Uani 1 1 d . . . . .
H9 H 0.7957 0.8944 0.0191 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7656(3) 1.064(3) -0.1197(4) 0.0212(16) Uani 1 1 d . . . . .
H10 H 0.7338 0.9430 -0.1496 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7753(3) 1.2677(13) -0.1760(4) 0.0229(15) Uani 1 1 d . . . . .
H11 H 0.7506 1.2854 -0.2445 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8211(3) 1.4444(12) -0.1318(4) 0.0229(14) Uani 1 1 d . . . . .
H12 H 0.8275 1.5854 -0.1699 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8578(3) 1.4190(12) -0.0327(4) 0.0197(13) Uani 1 1 d . . . . .
H13 H 0.8892 1.5417 -0.0030 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0244(4) 0.7659(13) 0.1412(5) 0.0308(17) Uani 1 1 d . . . . .
C15 C 0.0632(5) 0.9913(15) 0.1433(7) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.0364 1.1408 0.1400 0.094 Uiso 1 1 calc R U . . .
H15B H 0.0807 0.9898 0.0853 0.094 Uiso 1 1 calc R U . . .
H15C H 0.0985 0.9943 0.2059 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S1 2.3684(14) . ?
Hg1 S1 2.3684(14) 2_756 ?
Hg1 N1 2.526(5) . ?
Hg1 N1 2.526(5) 2_756 ?
S1 C7 1.749(6) . ?
N1 N2 1.272(6) . ?
N1 C1 1.439(12) . ?
N2 C7 1.391(8) . ?
N3 C7 1.319(7) . ?
N3 N4 1.340(6) . ?
N4 C8 1.413(7) . ?
N4 H4' 0.8800 . ?
N5 C14 1.131(14) . ?
C1 C6 1.381(13) . ?
C1 C2 1.396(7) . ?
C2 C3 1.404(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.390(8) . ?
C8 C13 1.390(8) . ?
C9 C10 1.398(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.463(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Hg1 S1 156.78(8) . 2_756 ?
S1 Hg1 N1 77.02(11) . . ?
S1 Hg1 N1 118.72(11) 2_756 . ?
S1 Hg1 N1 118.72(11) . 2_756 ?
S1 Hg1 N1 77.02(11) 2_756 2_756 ?
N1 Hg1 N1 101.0(2) . 2_756 ?
C7 S1 Hg1 100.95(18) . . ?
N2 N1 C1 113.9(5) . . ?
N2 N1 Hg1 116.4(4) . . ?
C1 N1 Hg1 129.5(4) . . ?
N1 N2 C7 117.2(5) . . ?
C7 N3 N4 117.4(5) . . ?
N3 N4 C8 118.3(5) . . ?
N3 N4 H4' 120.9 . . ?
C8 N4 H4' 120.9 . . ?
C6 C1 C2 122.3(10) . . ?
C6 C1 N1 122.6(5) . . ?
C2 C1 N1 115.0(9) . . ?
C1 C2 C3 117.7(10) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.8(6) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N3 C7 N2 109.4(5) . . ?
N3 C7 S1 123.1(4) . . ?
N2 C7 S1 127.5(4) . . ?
C9 C8 C13 120.3(5) . . ?
C9 C8 N4 121.1(5) . . ?
C13 C8 N4 118.7(6) . . ?
C8 C9 C10 119.0(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
N5 C14 C15 178.8(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.121


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_mo_Rachael_DPTC_Cu_0ma
_database_code_depnum_ccdc_archive 'CCDC 1486779'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H88 Cl6 Cu8 K2 N32 O8 S8'
_chemical_formula_weight         2993.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.5889(19)
_cell_length_b                   15.6131(9)
_cell_length_c                   28.325(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.4120(10)
_cell_angle_gamma                90
_cell_volume                     12618.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6672
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      30.52

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.713
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3412
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54834
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15726
_reflns_number_gt                8902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0919P)²+4.7463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15726
_refine_ls_number_parameters     803
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.95600(2) 0.98087(4) 0.22088(2) 0.01928(16) Uani 1 1 d . . . . .
Cu2 Cu 0.99400(2) 0.66624(4) 0.20201(3) 0.02132(16) Uani 1 1 d . . . . .
Cu3 Cu 0.95037(2) 0.89509(4) 0.14004(3) 0.02074(16) Uani 1 1 d . . . . .
Cu4 Cu 0.91879(2) 0.75553(4) 0.15880(2) 0.02053(16) Uani 1 1 d . . . . .
Cl1 Cl 0.87511(5) 0.83581(10) 0.32006(6) 0.0305(3) Uani 1 1 d . . . . .
S1 S 0.98277(4) 0.97035(9) 0.30993(5) 0.0181(3) Uani 1 1 d . . . . .
S2 S 0.98663(4) 0.76721(9) 0.14056(5) 0.0192(3) Uani 1 1 d . . . . .
S3 S 1.06725(4) 0.67610(9) 0.26824(5) 0.0207(3) Uani 1 1 d . . . . .
S4 S 0.90084(4) 0.87814(9) 0.18878(5) 0.0190(3) Uani 1 1 d . . . . .
N1 N 1.14291(16) 0.5827(3) 0.26348(19) 0.0292(11) Uani 1 1 d . . . . .
H1 H 1.1310 0.6326 0.2498 0.035 Uiso 1 1 calc R U . . .
N2 N 1.12207(16) 0.5373(3) 0.28636(19) 0.0299(11) Uani 1 1 d . . . . .
N3 N 1.06470(17) 0.5164(3) 0.31226(19) 0.0292(11) Uani 1 1 d . . . . .
N4 N 0.88821(14) 0.7018(3) 0.08873(17) 0.0221(10) Uani 1 1 d . . . . .
N5 N 0.91110(14) 0.6809(3) 0.06192(17) 0.0241(10) Uani 1 1 d . . . . .
N6 N 0.98007(15) 0.6721(3) 0.05743(18) 0.0254(10) Uani 1 1 d . . . . .
N7 N 1.02505(14) 0.6885(3) 0.07443(18) 0.0259(11) Uani 1 1 d . . . . .
H7 H 1.0385 0.7264 0.0995 0.031 Uiso 1 1 calc R U . . .
N8 N 0.97105(15) 1.1132(3) 0.35728(18) 0.0229(10) Uani 1 1 d . . . . .
N9 N 0.93868(15) 1.0685(3) 0.36360(18) 0.0258(11) Uani 1 1 d . . . . .
H9A H 0.9318 1.0166 0.3505 0.031 Uiso 1 1 calc R U . . .
N10 N 0.95105(14) 1.1017(3) 0.19629(18) 0.0223(10) Uani 1 1 d . . . . .
N11 N 0.97561(16) 1.1328(3) 0.17378(18) 0.0245(10) Uani 1 1 d . . . . .
N12 N 0.80295(15) 0.8716(3) 0.16751(19) 0.0311(12) Uani 1 1 d . . . . .
H12A H 0.8277 0.8543 0.1953 0.037 Uiso 1 1 calc R U . . .
N13 N 0.80937(15) 0.9127(3) 0.13034(19) 0.0306(12) Uani 1 1 d . . . . .
N14 N 0.85467(15) 0.9600(3) 0.09229(18) 0.0294(11) Uani 1 1 d . . . . .
N15 N 0.89414(15) 0.9593(3) 0.08964(18) 0.0265(11) Uani 1 1 d . . . . .
N16 N 1.02975(16) 0.5456(3) 0.31831(18) 0.0262(11) Uani 1 1 d . . . . .
O1 O 0.8775(3) 0.7669(4) 0.2895(3) 0.111(3) Uani 1 1 d . . . . .
O2 O 0.83822(14) 0.8221(3) 0.33565(19) 0.0432(12) Uani 1 1 d . . . . .
O3 O 0.86678(16) 0.9123(4) 0.2895(2) 0.0589(15) Uani 1 1 d . . . . .
O4 O 0.91847(15) 0.8462(4) 0.3646(2) 0.0604(16) Uani 1 1 d . . . . .
C1 C 1.18357(19) 0.5541(4) 0.2601(2) 0.0311(14) Uani 1 1 d . . . . .
C2 C 1.2109(2) 0.4876(5) 0.2910(3) 0.0440(17) Uani 1 1 d . . . . .
H2 H 1.2018 0.4586 0.3147 0.053 Uiso 1 1 calc R U . . .
C3 C 1.2510(2) 0.4644(5) 0.2868(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 1.2696 0.4188 0.3076 0.069 Uiso 1 1 calc R U . . .
C4 C 1.2649(2) 0.5065(5) 0.2528(3) 0.055(2) Uani 1 1 d . . . . .
H4 H 1.2928 0.4899 0.2504 0.066 Uiso 1 1 calc R U . . .
C5 C 1.2381(2) 0.5724(5) 0.2223(3) 0.052(2) Uani 1 1 d . . . . .
H5 H 1.2473 0.6008 0.1985 0.062 Uiso 1 1 calc R U . . .
C6 C 1.1973(2) 0.5974(5) 0.2263(3) 0.0406(16) Uani 1 1 d . . . . .
H6 H 1.1791 0.6437 0.2060 0.049 Uiso 1 1 calc R U . . .
C7 C 0.75824(19) 0.8545(4) 0.1644(2) 0.0332(15) Uani 1 1 d . . . . .
C8 C 0.7549(2) 0.7929(5) 0.1966(3) 0.0459(18) Uani 1 1 d . . . . .
H8 H 0.7821 0.7633 0.2200 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7114(3) 0.7736(6) 0.1949(3) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.7089 0.7315 0.2178 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6721(2) 0.8152(6) 0.1604(3) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.6423 0.8005 0.1587 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6754(2) 0.8781(6) 0.1282(3) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.6483 0.9081 0.1051 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7191(2) 0.8973(5) 0.1297(3) 0.0442(18) Uani 1 1 d . . . . .
H12 H 0.7219 0.9396 0.1071 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8875(2) 1.1326(5) 0.2190(3) 0.0417(11) Uani 1 1 d . U . . .
H13 H 0.8813 1.0728 0.2176 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8608(2) 1.1887(5) 0.2321(3) 0.0467(12) Uani 1 1 d . U . . .
H14 H 0.8360 1.1675 0.2393 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8694(3) 1.2745(5) 0.2347(3) 0.0503(12) Uani 1 1 d . U . . .
H15 H 0.8503 1.3131 0.2430 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9058(3) 1.3050(5) 0.2253(3) 0.0529(12) Uani 1 1 d . U . . .
H16 H 0.9117 1.3649 0.2272 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9340(3) 1.2501(4) 0.2133(3) 0.0482(12) Uani 1 1 d . U . . .
H17 H 0.9603 1.2713 0.2088 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9234(2) 1.1631(4) 0.2079(3) 0.0389(11) Uani 1 1 d . U . . .
C19 C 1.0073(2) 0.4860(4) 0.3377(2) 0.0287(13) Uani 1 1 d . . . . .
C20 C 1.0207(3) 0.4021(4) 0.3496(3) 0.0480(19) Uani 1 1 d . . . . .
H20 H 1.0478 0.3818 0.3466 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9956(3) 0.3473(5) 0.3657(3) 0.059(2) Uani 1 1 d . . . . .
H21 H 1.0045 0.2888 0.3723 0.070 Uiso 1 1 calc R U . . .
C22 C 0.9575(3) 0.3772(5) 0.3724(3) 0.0485(19) Uani 1 1 d . . . . .
H22 H 0.9408 0.3399 0.3847 0.058 Uiso 1 1 calc R U . . .
C24 C 0.9684(2) 0.5152(4) 0.3439(2) 0.0328(14) Uani 1 1 d . . . . .
H24 H 0.9587 0.5731 0.3360 0.039 Uiso 1 1 calc R U . . .
C25 C 0.84019(18) 0.6774(4) 0.0657(2) 0.0255(13) Uani 1 1 d . . . . .
C26 C 0.8167(2) 0.6462(4) 0.0149(2) 0.0355(15) Uani 1 1 d . . . . .
H26 H 0.8326 0.6400 -0.0068 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7695(2) 0.6243(5) -0.0036(3) 0.0450(19) Uani 1 1 d . . . . .
H27 H 0.7532 0.6024 -0.0380 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7463(2) 0.6339(5) 0.0270(3) 0.0478(19) Uani 1 1 d . . . . .
H28 H 0.7141 0.6190 0.0137 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7693(2) 0.6650(5) 0.0772(3) 0.0431(18) Uani 1 1 d . . . . .
H29 H 0.7531 0.6711 0.0986 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8160(2) 0.6872(4) 0.0962(2) 0.0336(15) Uani 1 1 d . . . . .
H30 H 0.8317 0.7094 0.1306 0.040 Uiso 1 1 calc R U . . .
C31 C 0.9078(2) 1.2048(4) 0.4509(2) 0.0376(15) Uani 1 1 d . . . . .
H31 H 0.9195 1.2531 0.4731 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8668(2) 1.1690(5) 0.4452(3) 0.0442(18) Uani 1 1 d . . . . .
H32 H 0.8503 1.1917 0.4636 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8492(2) 1.0987(5) 0.4124(3) 0.0469(18) Uani 1 1 d . . . . .
H33 H 0.8206 1.0730 0.4087 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8727(2) 1.0660(4) 0.3853(3) 0.0392(16) Uani 1 1 d . . . . .
H34 H 0.8605 1.0184 0.3626 0.047 Uiso 1 1 calc R U . . .
C35 C 0.91482(19) 1.1038(4) 0.3916(2) 0.0274(13) Uani 1 1 d . . . . .
C36 C 0.9334(2) 1.1727(4) 0.4251(2) 0.0284(13) Uani 1 1 d . . . . .
H36 H 0.9626 1.1972 0.4302 0.034 Uiso 1 1 calc R U . . .
C37 C 1.08579(19) 0.5708(4) 0.2903(2) 0.0252(12) Uani 1 1 d . . . . .
C38 C 0.99330(18) 1.0776(3) 0.3327(2) 0.0202(11) Uani 1 1 d . . . . .
C39 C 0.85215(17) 0.9203(4) 0.1338(2) 0.0246(12) Uani 1 1 d . . . . .
C40 C 0.8952(3) 1.0097(5) 0.0490(3) 0.0476(12) Uani 1 1 d . U . . .
C41 C 0.9353(3) 1.0046(5) 0.0402(3) 0.0483(12) Uani 1 1 d . U . . .
H41 H 0.9597 0.9659 0.0600 0.058 Uiso 1 1 calc R U . . .
C42 C 1.05210(19) 0.6454(4) 0.0526(2) 0.0288(13) Uani 1 1 d . . . . .
C43 C 1.1000(2) 0.6527(5) 0.0777(3) 0.0421(17) Uani 1 1 d . . . . .
H43 H 1.1143 0.6894 0.1071 0.051 Uiso 1 1 calc R U . . .
C44 C 1.1270(2) 0.6061(5) 0.0595(3) 0.057(2) Uani 1 1 d . . . . .
H44 H 1.1602 0.6111 0.0770 0.069 Uiso 1 1 calc R U . . .
C45 C 1.0320(2) 0.5939(5) 0.0096(3) 0.0450(18) Uani 1 1 d . . . . .
H45 H 0.9988 0.5899 -0.0085 0.054 Uiso 1 1 calc R U . . .
C46 C 1.1078(3) 0.5534(5) 0.0175(3) 0.053(2) Uani 1 1 d . . . . .
H46 H 1.1268 0.5213 0.0056 0.064 Uiso 1 1 calc R U . . .
C47 C 1.0598(3) 0.5481(6) -0.0070(3) 0.061(2) Uani 1 1 d . . . . .
H47 H 1.0456 0.5115 -0.0365 0.073 Uiso 1 1 calc R U . . .
C48 C 0.9396(3) 1.0562(5) 0.0023(3) 0.0553(13) Uani 1 1 d . U . . .
H48 H 0.9672 1.0531 -0.0032 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9041(3) 1.1117(6) -0.0273(3) 0.0647(14) Uani 1 1 d . U . . .
H49 H 0.9076 1.1480 -0.0524 0.078 Uiso 1 1 calc R U . . .
C50 C 0.8627(3) 1.1139(6) -0.0200(3) 0.0671(14) Uani 1 1 d . U . . .
H50 H 0.8374 1.1494 -0.0417 0.081 Uiso 1 1 calc R U . . .
C51 C 0.8588(3) 1.0640(5) 0.0190(3) 0.0600(13) Uani 1 1 d . U . . .
H51 H 0.8314 1.0674 0.0248 0.072 Uiso 1 1 calc R U . . .
C52 C 0.95791(18) 0.7048(4) 0.0830(2) 0.0228(12) Uani 1 1 d . . . . .
C53 C 0.9439(2) 0.4609(4) 0.3611(3) 0.0387(16) Uani 1 1 d . . . . .
H53 H 0.9174 0.4815 0.3653 0.046 Uiso 1 1 calc R U . . .
Cl1A Cl 0.2650(4) 0.7556(7) 0.8701(5) 0.0740(19) Uani 0.580(6) 1 d D U P A 1
C1A C 0.2512(9) 0.7953(13) 0.9230(9) 0.138(10) Uani 0.580(6) 1 d D U P A 1
Cl2A Cl 0.2278(3) 0.9000(5) 0.8993(3) 0.0763(18) Uani 0.580(6) 1 d D U P A 1
K1A K 0.1458(2) 0.6853(5) 0.9324(3) 0.174(4) Uani 0.580(6) 1 d . U P A 1
K1B K 0.2068(5) 0.5753(4) 0.9259(3) 0.218(6) Uani 0.420(6) 1 d . U P A 2
C1B C 0.2249(6) 0.7936(11) 0.8968(8) 0.053(5) Uani 0.420(6) 1 d D U P A 2
Cl1B Cl 0.2577(6) 0.7362(10) 0.8759(8) 0.092(3) Uani 0.420(6) 1 d D U P A 2
Cl2B Cl 0.2386(5) 0.8936(9) 0.9240(5) 0.115(3) Uani 0.420(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N10 1.994(5) . ?
Cu1 S4 2.2530(14) . ?
Cu1 S1 2.2964(15) . ?
Cu1 S1 2.4450(14) 2_755 ?
Cu1 Cu1 2.5521(12) 2_755 ?
Cu1 Cu3 2.5922(9) . ?
Cu2 N16 2.017(5) 2_755 ?
Cu2 S3 2.2742(14) . ?
Cu2 S2 2.2851(15) . ?
Cu2 S3 2.4243(14) 2_755 ?
Cu2 Cu4 2.5671(9) . ?
Cu2 Cu2 2.5787(13) 2_755 ?
Cu3 N15 2.005(4) . ?
Cu3 S1 2.2979(14) 2_755 ?
Cu3 S2 2.2986(15) . ?
Cu3 S4 2.5055(14) . ?
Cu3 Cu4 2.5456(10) . ?
Cu4 N4 1.982(4) . ?
Cu4 S4 2.2628(15) . ?
Cu4 S3 2.2851(15) 2_755 ?
Cu4 S2 2.4170(14) . ?
Cl1 O1 1.404(5) . ?
Cl1 O4 1.419(5) . ?
Cl1 O2 1.429(4) . ?
Cl1 O3 1.431(5) . ?
S1 C38 1.773(5) . ?
S1 Cu3 2.2979(14) 2_755 ?
S1 Cu1 2.4448(14) 2_755 ?
S2 C52 1.778(6) . ?
S3 C37 1.766(6) . ?
S3 Cu4 2.2851(15) 2_755 ?
S3 Cu2 2.4241(14) 2_755 ?
S4 C39 1.780(5) . ?
N1 N2 1.312(7) . ?
N1 C1 1.401(7) . ?
N1 H1 0.8800 . ?
N2 C37 1.307(7) . ?
N3 N16 1.272(6) . ?
N3 C37 1.382(7) . ?
N4 N5 1.295(6) . ?
N4 C25 1.422(6) . ?
N5 C52 1.387(6) . ?
N6 C52 1.308(7) . ?
N6 N7 1.315(6) . ?
N7 C42 1.421(7) . ?
N7 H7 0.8800 . ?
N8 C38 1.307(6) . ?
N8 N9 1.312(6) . ?
N9 C35 1.418(7) . ?
N9 H9A 0.8800 . ?
N10 N11 1.291(6) . ?
N10 C18 1.428(7) . ?
N11 C38 1.377(7) 2_755 ?
N12 N13 1.321(7) . ?
N12 C7 1.402(7) . ?
N12 H12A 0.8800 . ?
N13 C39 1.318(6) . ?
N14 N15 1.281(6) . ?
N14 C39 1.361(7) . ?
N15 C40 1.407(8) . ?
N16 C19 1.418(7) . ?
N16 Cu2 2.017(5) 2_755 ?
C1 C6 1.386(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.372(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.360(10) . ?
C7 C12 1.377(9) . ?
C8 C9 1.386(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.372(8) . ?
C13 C18 1.385(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(9) . ?
C17 H17 0.9500 . ?
C19 C20 1.372(9) . ?
C19 C24 1.389(8) . ?
C20 C21 1.371(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(10) . ?
C21 H21 0.9500 . ?
C22 C53 1.371(10) . ?
C22 H22 0.9500 . ?
C24 C53 1.372(8) . ?
C24 H24 0.9500 . ?
C25 C30 1.386(8) . ?
C25 C26 1.394(8) . ?
C26 C27 1.397(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.355(9) . ?
C31 C36 1.396(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C36 H36 0.9500 . ?
C38 N11 1.377(7) 2_755 ?
C40 C51 1.388(10) . ?
C40 C41 1.395(9) . ?
C41 C48 1.395(9) . ?
C41 H41 0.9500 . ?
C42 C45 1.367(9) . ?
C42 C43 1.373(8) . ?
C43 C44 1.377(9) . ?
C43 H43 0.9500 . ?
C44 C46 1.357(11) . ?
C44 H44 0.9500 . ?
C45 C47 1.366(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.379(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.409(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
Cl1A C1A 1.837(17) . ?
C1A Cl2A 1.801(17) . ?
K1B Cl1B 3.584(19) . ?
C1B Cl1B 1.659(16) . ?
C1B Cl2B 1.713(16) . ?

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
N10 Cu1 S4 126.98(13) . . ?
N10 Cu1 S1 112.84(14) . . ?
S4 Cu1 S1 104.41(5) . . ?
N10 Cu1 S1 83.94(13) . 2_755 ?
S4 Cu1 S1 113.66(5) . 2_755 ?
S1 Cu1 S1 114.35(4) . 2_755 ?
N10 Cu1 Cu1 97.25(12) . 2_755 ?
S4 Cu1 Cu1 134.43(4) . 2_755 ?
S1 Cu1 Cu1 60.29(4) . 2_755 ?
S1 Cu1 Cu1 54.67(4) 2_755 2_755 ?
N10 Cu1 Cu3 102.41(14) . . ?
S4 Cu1 Cu3 61.81(4) . . ?
S1 Cu1 Cu3 141.87(5) . . ?
S1 Cu1 Cu3 54.19(4) 2_755 . ?
Cu1 Cu1 Cu3 102.34(3) 2_755 . ?
N16 Cu2 S3 114.88(14) 2_755 . ?
N16 Cu2 S2 121.52(14) 2_755 . ?
S3 Cu2 S2 108.46(5) . . ?
N16 Cu2 S3 84.48(14) 2_755 2_755 ?
S3 Cu2 S3 112.98(4) . 2_755 ?
S2 Cu2 S3 112.66(5) . 2_755 ?
N16 Cu2 Cu4 102.48(13) 2_755 . ?
S3 Cu2 Cu4 139.68(5) . . ?
S2 Cu2 Cu4 59.41(4) . . ?
S3 Cu2 Cu4 54.40(4) 2_755 . ?
N16 Cu2 Cu2 99.74(14) 2_755 2_755 ?
S3 Cu2 Cu2 59.54(4) . 2_755 ?
S2 Cu2 Cu2 136.37(4) . 2_755 ?
S3 Cu2 Cu2 53.97(4) 2_755 2_755 ?
Cu4 Cu2 Cu2 100.95(3) . 2_755 ?
N15 Cu3 S1 118.85(15) . 2_755 ?
N15 Cu3 S2 136.50(14) . . ?
S1 Cu3 S2 96.70(5) 2_755 . ?
N15 Cu3 S4 82.71(14) . . ?
S1 Cu3 S4 109.89(5) 2_755 . ?
S2 Cu3 S4 109.39(5) . . ?
N15 Cu3 Cu4 105.63(14) . . ?
S1 Cu3 Cu4 130.37(4) 2_755 . ?
S2 Cu3 Cu4 59.60(4) . . ?
S4 Cu3 Cu4 53.22(4) . . ?
N15 Cu3 Cu1 94.28(14) . . ?
S1 Cu3 Cu1 59.64(4) 2_755 . ?
S2 Cu3 Cu1 126.73(4) . . ?
S4 Cu3 Cu1 52.42(4) . . ?
Cu4 Cu3 Cu1 98.18(3) . . ?
N4 Cu4 S4 129.83(14) . . ?
N4 Cu4 S3 119.86(14) . 2_755 ?
S4 Cu4 S3 95.85(5) . 2_755 ?
N4 Cu4 S2 85.06(13) . . ?
S4 Cu4 S2 113.85(5) . . ?
S3 Cu4 S2 112.93(5) 2_755 . ?
N4 Cu4 Cu3 102.67(14) . . ?
S4 Cu4 Cu3 62.48(4) . . ?
S3 Cu4 Cu3 135.44(4) 2_755 . ?
S2 Cu4 Cu3 55.11(4) . . ?
N4 Cu4 Cu2 101.62(13) . . ?
S4 Cu4 Cu2 127.60(4) . . ?
S3 Cu4 Cu2 59.61(4) 2_755 . ?
S2 Cu4 Cu2 54.48(4) . . ?
Cu3 Cu4 Cu2 101.48(3) . . ?
O1 Cl1 O4 110.4(4) . . ?
O1 Cl1 O2 110.1(3) . . ?
O4 Cl1 O2 110.2(3) . . ?
O1 Cl1 O3 108.2(4) . . ?
O4 Cl1 O3 107.4(3) . . ?
O2 Cl1 O3 110.4(3) . . ?
C38 S1 Cu1 104.76(18) . . ?
C38 S1 Cu3 106.22(18) . 2_755 ?
Cu1 S1 Cu3 121.46(6) . 2_755 ?
C38 S1 Cu1 90.72(17) . 2_755 ?
Cu1 S1 Cu1 65.04(4) . 2_755 ?
Cu3 S1 Cu1 66.18(4) 2_755 2_755 ?
C52 S2 Cu2 99.51(19) . . ?
C52 S2 Cu3 114.42(19) . . ?
Cu2 S2 Cu3 119.46(6) . . ?
C52 S2 Cu4 90.24(18) . . ?
Cu2 S2 Cu4 66.11(4) . . ?
Cu3 S2 Cu4 65.29(4) . . ?
C37 S3 Cu2 107.11(19) . . ?
C37 S3 Cu4 106.2(2) . 2_755 ?
Cu2 S3 Cu4 121.06(6) . 2_755 ?
C37 S3 Cu2 90.64(19) . 2_755 ?
Cu2 S3 Cu2 66.49(4) . 2_755 ?
Cu4 S3 Cu2 65.99(4) 2_755 2_755 ?
C39 S4 Cu1 108.5(2) . . ?
C39 S4 Cu4 104.3(2) . . ?
Cu1 S4 Cu4 118.61(6) . . ?
C39 S4 Cu3 89.33(18) . . ?
Cu1 S4 Cu3 65.77(4) . . ?
Cu4 S4 Cu3 64.30(4) . . ?
N2 N1 C1 122.0(5) . . ?
N2 N1 H1 119.0 . . ?
C1 N1 H1 119.0 . . ?
C37 N2 N1 118.0(5) . . ?
N16 N3 C37 117.0(5) . . ?
N5 N4 C25 114.7(4) . . ?
N5 N4 Cu4 122.6(3) . . ?
C25 N4 Cu4 122.6(4) . . ?
N4 N5 C52 116.1(4) . . ?
C52 N6 N7 118.2(5) . . ?
N6 N7 C42 120.3(5) . . ?
N6 N7 H7 119.8 . . ?
C42 N7 H7 119.8 . . ?
C38 N8 N9 118.3(5) . . ?
N8 N9 C35 120.1(5) . . ?
N8 N9 H9A 120.0 . . ?
C35 N9 H9A 120.0 . . ?
N11 N10 C18 114.8(5) . . ?
N11 N10 Cu1 123.6(4) . . ?
C18 N10 Cu1 121.2(4) . . ?
N10 N11 C38 116.4(5) . 2_755 ?
N13 N12 C7 122.5(5) . . ?
N13 N12 H12A 118.8 . . ?
C7 N12 H12A 118.8 . . ?
C39 N13 N12 119.2(5) . . ?
N15 N14 C39 117.8(4) . . ?
N14 N15 C40 114.1(5) . . ?
N14 N15 Cu3 123.4(4) . . ?
C40 N15 Cu3 122.5(4) . . ?
N3 N16 C19 115.1(5) . . ?
N3 N16 Cu2 122.3(4) . 2_755 ?
C19 N16 Cu2 122.5(4) . 2_755 ?
C6 C1 C2 120.3(6) . . ?
C6 C1 N1 117.4(6) . . ?
C2 C1 N1 122.3(6) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.6(7) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 121.1(6) . . ?
C8 C7 N12 117.3(6) . . ?
C12 C7 N12 121.6(6) . . ?
C7 C8 C9 119.4(7) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 119.5(7) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 119.9(7) . . ?
C14 C13 H13 120.0 . . ?
C18 C13 H13 120.0 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 119.6(6) . . ?
C13 C18 N10 117.6(6) . . ?
C17 C18 N10 122.5(6) . . ?
C20 C19 C24 118.7(6) . . ?
C20 C19 N16 124.6(6) . . ?
C24 C19 N16 116.7(5) . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C53 C22 C21 119.9(6) . . ?
C53 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C53 C24 C19 120.4(6) . . ?
C53 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 119.4(5) . . ?
C30 C25 N4 116.8(5) . . ?
C26 C25 N4 123.8(5) . . ?
C25 C26 C27 118.7(6) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 121.9(6) . . ?
C32 C31 H31 119.0 . . ?
C36 C31 H31 119.0 . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 N9 120.9(5) . . ?
C34 C35 N9 118.1(5) . . ?
C35 C36 C31 117.9(6) . . ?
C35 C36 H36 121.1 . . ?
C31 C36 H36 121.1 . . ?
N2 C37 N3 113.7(5) . . ?
N2 C37 S3 120.8(4) . . ?
N3 C37 S3 125.5(4) . . ?
N8 C38 N11 112.4(5) . 2_755 ?
N8 C38 S1 122.4(4) . . ?
N11 C38 S1 125.2(4) 2_755 . ?
N13 C39 N14 114.5(5) . . ?
N13 C39 S4 120.3(4) . . ?
N14 C39 S4 125.1(4) . . ?
C51 C40 C41 120.2(7) . . ?
C51 C40 N15 122.6(6) . . ?
C41 C40 N15 117.2(6) . . ?
C40 C41 C48 120.0(7) . . ?
C40 C41 H41 120.0 . . ?
C48 C41 H41 120.0 . . ?
C45 C42 C43 119.9(6) . . ?
C45 C42 N7 122.0(5) . . ?
C43 C42 N7 118.1(5) . . ?
C42 C43 C44 119.0(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C46 C44 C43 122.1(7) . . ?
C46 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C47 C45 C42 119.5(6) . . ?
C47 C45 H45 120.2 . . ?
C42 C45 H45 120.2 . . ?
C44 C46 C47 117.6(7) . . ?
C44 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
C45 C47 C46 121.9(7) . . ?
C45 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C41 120.7(7) . . ?
C49 C48 H48 119.7 . . ?
C41 C48 H48 119.7 . . ?
C48 C49 C50 119.3(8) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.3(8) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C40 C51 C50 119.5(8) . . ?
C40 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
N6 C52 N5 112.4(5) . . ?
N6 C52 S2 122.5(4) . . ?
N5 C52 S2 124.9(4) . . ?
C24 C53 C22 120.1(6) . . ?
C24 C53 H53 119.9 . . ?
C22 C53 H53 119.9 . . ?
Cl2A C1A Cl1A 101.9(10) . . ?
Cl1B C1B Cl2B 125.2(13) . . ?
C1B Cl1B K1B 77.5(9) . . ?

_refine_diff_density_max         1.789
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_mo_Sam_DPTC_CuAce_PF6_0m
_database_code_depnum_ccdc_archive 'CCDC 1486776'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H33.50 Cu2 N12 O0.50 S3'
_chemical_formula_weight         919.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;


# start Validation Reply Form
_vrf_THETM01_mo_Sam_DPTC_CuAce_PF6_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals were small plate-like species that did not diffract at high angle. As a result the data collection was cut short rather than collect empty frames. The nature of the sample preparation meant that getting a stronger diffracting sample was limited
;
# end Validation Reply Form


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4147(8)
_cell_length_b                   12.5005(8)
_cell_length_c                   15.0246(10)
_cell_angle_alpha                79.780(2)
_cell_angle_beta                 67.380(2)
_cell_angle_gamma                88.288(2)
_cell_volume                     2116.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6635
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.46

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             941
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.200
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13034
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         23.319
_diffrn_reflns_theta_full        23.319
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6092
_reflns_number_gt                4196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6092
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89973(4) 0.59428(5) 0.12976(4) 0.02827(17) Uani 1 1 d . . . . .
Cu2 Cu 1.06917(4) 0.87818(5) -0.10902(4) 0.02637(16) Uani 1 1 d . . . . .
S1 S 0.99815(9) 0.73355(10) 0.01116(8) 0.0275(3) Uani 1 1 d . . . . .
S3 S 0.91670(10) 0.97952(10) -0.09779(8) 0.0320(3) Uani 1 1 d . . . . .
S2 S 0.79503(10) 0.50931(11) 0.07134(9) 0.0345(3) Uani 1 1 d . . . . .
C7 C 1.1220(3) 0.7228(4) 0.0395(3) 0.0232(11) Uani 1 1 d . . . . .
C1 C 1.0373(4) 0.5134(4) 0.2445(3) 0.0241(11) Uani 1 1 d . . . . .
C2 C 0.9665(4) 0.4190(4) 0.2766(3) 0.0296(12) Uani 1 1 d . . . . .
H2 H 0.9253 0.4010 0.2392 0.035 Uiso 1 1 calc R U . . .
C8 C 1.3089(4) 0.9324(4) -0.1365(3) 0.0270(11) Uani 1 1 d . . . . .
C3 C 0.9561(4) 0.3516(4) 0.3627(3) 0.0313(12) Uani 1 1 d . . . . .
H3 H 0.9072 0.2874 0.3847 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0991(4) 0.5380(4) 0.2988(3) 0.0319(12) Uani 1 1 d . . . . .
H6 H 1.1485 0.6018 0.2766 0.038 Uiso 1 1 calc R U . . .
C13 C 1.2936(4) 1.0370(4) -0.1755(4) 0.0370(13) Uani 1 1 d . . . . .
H13 H 1.2172 1.0634 -0.1605 0.044 Uiso 1 1 calc R U . . .
C9 C 1.4201(4) 0.8930(4) -0.1580(4) 0.0403(14) Uani 1 1 d . . . . .
H9 H 1.4304 0.8204 -0.1316 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0162(4) 0.3764(4) 0.4173(3) 0.0360(13) Uani 1 1 d . . . . .
H4 H 1.0079 0.3299 0.4771 0.043 Uiso 1 1 calc R U . . .
C5 C 1.0890(4) 0.4700(4) 0.3845(3) 0.0378(13) Uani 1 1 d . . . . .
H5 H 1.1315 0.4868 0.4214 0.045 Uiso 1 1 calc R U . . .
C12 C 1.3904(4) 1.1039(4) -0.2370(4) 0.0480(15) Uani 1 1 d . . . . .
H12 H 1.3804 1.1759 -0.2649 0.058 Uiso 1 1 calc R U . . .
C10 C 1.5151(4) 0.9608(5) -0.2184(4) 0.0507(16) Uani 1 1 d . . . . .
H10 H 1.5917 0.9348 -0.2332 0.061 Uiso 1 1 calc R U . . .
C11 C 1.5005(4) 1.0658(5) -0.2574(4) 0.0510(16) Uani 1 1 d . . . . .
H11 H 1.5668 1.1119 -0.2985 0.061 Uiso 1 1 calc R U . . .
N5 N 0.7575(3) 0.5823(3) 0.2542(3) 0.0253(9) Uani 1 1 d . . . . .
C14 C 0.7496(4) 0.6199(4) 0.3410(3) 0.0231(11) Uani 1 1 d . . . . .
C21 C 0.6708(4) 0.4982(4) 0.1785(3) 0.0267(11) Uani 1 1 d . . . . .
C15 C 0.8282(4) 0.7027(4) 0.3300(3) 0.0292(11) Uani 1 1 d . . . . .
H15 H 0.8854 0.7307 0.2671 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7396(4) 0.7017(4) 0.5032(3) 0.0360(12) Uani 1 1 d . . . . .
H17 H 0.7358 0.7298 0.5590 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6672(4) 0.5778(4) 0.4328(3) 0.0306(12) Uani 1 1 d . . . . .
H19 H 0.6138 0.5208 0.4403 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4593(4) 0.3717(4) 0.1196(4) 0.0307(12) Uani 1 1 d . . . . .
C24 C 0.3640(4) 0.2810(4) 0.0411(4) 0.0509(15) Uani 1 1 d . . . . .
H24 H 0.3655 0.2553 -0.0152 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6628(4) 0.6191(4) 0.5134(3) 0.0343(12) Uani 1 1 d . . . . .
H18 H 0.6063 0.5902 0.5764 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4617(4) 0.3346(4) 0.0379(4) 0.0399(13) Uani 1 1 d . . . . .
H23 H 0.5302 0.3457 -0.0205 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3601(4) 0.3574(4) 0.2040(4) 0.0455(14) Uani 1 1 d . . . . .
H27 H 0.3584 0.3835 0.2602 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2645(4) 0.2648(5) 0.1256(4) 0.0535(16) Uani 1 1 d . . . . .
H25 H 0.1979 0.2267 0.1284 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8231(4) 0.7444(4) 0.4110(4) 0.0370(13) Uani 1 1 d . . . . .
H16 H 0.8760 0.8016 0.4037 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2626(4) 0.3045(5) 0.2059(4) 0.0513(16) Uani 1 1 d . . . . .
H26 H 0.1933 0.2955 0.2636 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9648(3) 1.0220(4) -0.2246(3) 0.0247(11) Uani 1 1 d . . . . .
C35 C 0.7478(4) 1.2012(4) -0.2508(3) 0.0266(11) Uani 1 1 d . . . . .
C28 C 1.2257(4) 0.8864(4) -0.3238(3) 0.0275(11) Uani 1 1 d . . . . .
C36 C 0.7786(4) 1.2324(4) -0.3512(3) 0.0299(12) Uani 1 1 d . . . . .
H36 H 0.8455 1.2044 -0.3960 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6502(4) 1.2421(4) -0.1858(3) 0.0339(12) Uani 1 1 d . . . . .
H40 H 0.6286 1.2204 -0.1171 0.041 Uiso 1 1 calc R U . . .
C33 C 1.2711(4) 0.7879(4) -0.2994(3) 0.0305(12) Uani 1 1 d . . . . .
H33 H 1.2337 0.7443 -0.2365 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7108(4) 1.3045(4) -0.3850(4) 0.0368(13) Uani 1 1 d . . . . .
H37 H 0.7320 1.3265 -0.4536 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6129(4) 1.3451(4) -0.3211(4) 0.0381(13) Uani 1 1 d . . . . .
H38 H 0.5658 1.3934 -0.3452 0.046 Uiso 1 1 calc R U . . .
C29 C 1.2835(4) 0.9508(5) -0.4153(4) 0.0540(17) Uani 1 1 d . . . . .
H29 H 1.2528 1.0182 -0.4326 0.065 Uiso 1 1 calc R U . . .
C39 C 0.5842(4) 1.3149(4) -0.2218(4) 0.0405(13) Uani 1 1 d . . . . .
H39 H 0.5181 1.3444 -0.1774 0.049 Uiso 1 1 calc R U . . .
C32 C 1.3708(4) 0.7534(4) -0.3670(4) 0.0438(14) Uani 1 1 d . . . . .
H32 H 1.4008 0.6851 -0.3508 0.053 Uiso 1 1 calc R U . . .
C31 C 1.4266(4) 0.8161(5) -0.4567(4) 0.0537(16) Uani 1 1 d . . . . .
H31 H 1.4943 0.7910 -0.5031 0.064 Uiso 1 1 calc R U . . .
C30 C 1.3844(5) 0.9173(5) -0.4804(4) 0.068(2) Uani 1 1 d . . . . .
H30 H 1.4255 0.9628 -0.5417 0.081 Uiso 1 1 calc R U . . .
N1 N 1.0396(3) 0.5817(3) 0.1581(2) 0.0253(9) Uani 1 1 d . . . . .
N4 N 1.2054(3) 0.8669(3) -0.0762(2) 0.0231(9) Uani 1 1 d . . . . .
N2 N 1.1280(3) 0.6520(3) 0.1155(3) 0.0253(9) Uani 1 1 d . . . . .
N3 N 1.2186(3) 0.7884(3) -0.0120(3) 0.0249(9) Uani 1 1 d . . . . .
N8 N 0.5628(3) 0.4194(3) 0.1153(3) 0.0294(9) Uani 1 1 d . . . . .
H8 H 0.6253 0.4263 0.0605 0.035 Uiso 1 1 calc R U . . .
N7 N 0.5684(3) 0.4544(3) 0.1919(3) 0.0279(9) Uani 1 1 d . . . . .
N6 N 0.6638(3) 0.5332(3) 0.2621(3) 0.0263(9) Uani 1 1 d . . . . .
N9 N 1.1212(3) 0.9189(3) -0.2532(3) 0.0266(9) Uani 1 1 d . . . . .
N12 N 0.8136(3) 1.1295(3) -0.2118(3) 0.0310(10) Uani 1 1 d . . . . .
H12A H 0.7899 1.1099 -0.1478 0.037 Uiso 1 1 calc R U . . .
N10 N 1.0642(3) 0.9879(3) -0.2912(3) 0.0303(10) Uani 1 1 d . . . . .
N11 N 0.9110(3) 1.0905(3) -0.2690(3) 0.0315(10) Uani 1 1 d . . . . .
C1S C 0.0352(7) 0.0502(5) 0.4715(5) 0.0668(19) Uani 1 1 d . . . . .
C2S C 0.1547(12) 0.0420(10) 0.4158(10) 0.084(4) Uani 0.5 1 d . . P . .
H2S1 H 0.1934 0.1145 0.3944 0.126 Uiso 0.5 1 calc R U P . .
H2S2 H 0.1639 0.0102 0.3582 0.126 Uiso 0.5 1 calc R U P . .
H2S3 H 0.1902 -0.0046 0.4559 0.126 Uiso 0.5 1 calc R U P . .
O1S O -0.0057(11) 0.1283(8) 0.4745(7) 0.119(5) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.937(3) . ?
Cu1 N5 2.003(3) . ?
Cu1 S2 2.2090(13) . ?
Cu1 S1 2.2473(12) . ?
Cu2 N4 1.931(3) . ?
Cu2 N9 1.981(3) . ?
Cu2 S3 2.2143(13) . ?
Cu2 S1 2.2403(12) . ?
S1 C7 1.742(4) . ?
S3 C34 1.748(4) . ?
S2 C21 1.736(4) . ?
C7 N2 1.341(5) . ?
C7 N3 1.352(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.391(6) . ?
C1 N1 1.412(5) . ?
C2 C3 1.375(6) . ?
C2 H2 0.9500 . ?
C8 C13 1.374(6) . ?
C8 C9 1.387(6) . ?
C8 N4 1.431(5) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C6 C5 1.375(6) . ?
C6 H6 0.9500 . ?
C13 C12 1.389(6) . ?
C13 H13 0.9500 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C12 C11 1.371(7) . ?
C12 H12 0.9500 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
N5 N6 1.286(4) . ?
N5 C14 1.432(5) . ?
C14 C19 1.384(6) . ?
C14 C15 1.388(6) . ?
C21 N7 1.328(5) . ?
C21 N6 1.372(5) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.374(6) . ?
C17 C16 1.394(6) . ?
C17 H17 0.9500 . ?
C19 C18 1.380(6) . ?
C19 H19 0.9500 . ?
C22 C27 1.374(6) . ?
C22 C23 1.378(6) . ?
C22 N8 1.407(5) . ?
C24 C25 1.377(7) . ?
C24 C23 1.383(6) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C27 C26 1.384(6) . ?
C27 H27 0.9500 . ?
C25 C26 1.375(7) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
C34 N11 1.315(5) . ?
C34 N10 1.369(5) . ?
C35 C40 1.383(6) . ?
C35 C36 1.390(6) . ?
C35 N12 1.398(5) . ?
C28 C33 1.388(6) . ?
C28 C29 1.391(6) . ?
C28 N9 1.427(5) . ?
C36 C37 1.377(6) . ?
C36 H36 0.9500 . ?
C40 C39 1.383(6) . ?
C40 H40 0.9500 . ?
C33 C32 1.380(6) . ?
C33 H33 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(6) . ?
C38 H38 0.9500 . ?
C29 C30 1.369(6) . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C32 C31 1.360(7) . ?
C32 H32 0.9500 . ?
C31 C30 1.395(7) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
N1 N2 1.305(4) . ?
N4 N3 1.302(4) . ?
N8 N7 1.329(5) . ?
N8 H8 0.8800 . ?
N9 N10 1.293(5) . ?
N12 N11 1.324(5) . ?
N12 H12A 0.8800 . ?
C1S O1S 1.086(10) . ?
C1S C2S 1.407(14) . ?
C1S C1S 1.477(13) 2_556 ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N5 110.38(14) . . ?
N1 Cu1 S2 141.93(12) . . ?
N5 Cu1 S2 87.29(11) . . ?
N1 Cu1 S1 85.19(11) . . ?
N5 Cu1 S1 134.12(11) . . ?
S2 Cu1 S1 106.82(5) . . ?
N4 Cu2 N9 108.50(14) . . ?
N4 Cu2 S3 141.99(12) . . ?
N9 Cu2 S3 87.39(11) . . ?
N4 Cu2 S1 85.07(10) . . ?
N9 Cu2 S1 140.21(11) . . ?
S3 Cu2 S1 104.81(5) . . ?
C7 S1 Cu2 94.69(14) . . ?
C7 S1 Cu1 94.14(14) . . ?
Cu2 S1 Cu1 170.96(6) . . ?
C34 S3 Cu2 93.35(15) . . ?
C21 S2 Cu1 93.38(16) . . ?
N2 C7 N3 114.7(4) . . ?
N2 C7 S1 123.0(3) . . ?
N3 C7 S1 122.2(3) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 N1 117.1(4) . . ?
C6 C1 N1 123.2(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C13 C8 C9 120.6(4) . . ?
C13 C8 N4 116.8(4) . . ?
C9 C8 N4 122.6(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C13 C12 119.6(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N6 N5 C14 114.2(4) . . ?
N6 N5 Cu1 119.9(3) . . ?
C14 N5 Cu1 125.9(3) . . ?
C19 C14 C15 120.2(4) . . ?
C19 C14 N5 122.6(4) . . ?
C15 C14 N5 117.2(4) . . ?
N7 C21 N6 109.8(4) . . ?
N7 C21 S2 125.0(4) . . ?
N6 C21 S2 125.2(3) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C19 C14 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C27 C22 C23 120.6(4) . . ?
C27 C22 N8 121.4(4) . . ?
C23 C22 N8 117.9(4) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C22 C27 C26 119.0(5) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C25 C26 C27 121.1(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N11 C34 N10 110.9(4) . . ?
N11 C34 S3 124.9(3) . . ?
N10 C34 S3 124.2(3) . . ?
C40 C35 C36 120.2(4) . . ?
C40 C35 N12 117.7(4) . . ?
C36 C35 N12 122.0(4) . . ?
C33 C28 C29 119.4(4) . . ?
C33 C28 N9 118.6(4) . . ?
C29 C28 N9 122.0(4) . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C40 C39 119.3(4) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C38 C39 C40 120.9(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N2 N1 C1 115.3(3) . . ?
N2 N1 Cu1 122.9(3) . . ?
C1 N1 Cu1 119.7(3) . . ?
N3 N4 C8 114.9(3) . . ?
N3 N4 Cu2 123.5(3) . . ?
C8 N4 Cu2 120.3(3) . . ?
N1 N2 C7 114.0(4) . . ?
N4 N3 C7 114.0(3) . . ?
N7 N8 C22 121.5(4) . . ?
N7 N8 H8 119.2 . . ?
C22 N8 H8 119.2 . . ?
C21 N7 N8 115.8(4) . . ?
N5 N6 C21 114.2(4) . . ?
N10 N9 C28 113.6(3) . . ?
N10 N9 Cu2 120.2(3) . . ?
C28 N9 Cu2 125.9(3) . . ?
N11 N12 C35 121.5(4) . . ?
N11 N12 H12A 119.3 . . ?
C35 N12 H12A 119.3 . . ?
N9 N10 C34 114.6(4) . . ?
C34 N11 N12 116.4(4) . . ?
O1S C1S C2S 121.7(11) . . ?
O1S C1S C1S 119.6(11) . 2_556 ?
C2S C1S C1S 118.6(9) . 2_556 ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1486777'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H52 Cl2 Cu4 N16 O S4'
_chemical_formula_weight         1430.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9366(5)
_cell_length_b                   24.2141(8)
_cell_length_c                   17.0724(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.8460(16)
_cell_angle_gamma                90
_cell_volume                     6156.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      3.26

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    4.059
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32266
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.260
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11167
_reflns_number_gt                7870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1472P)²+16.3276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11167
_refine_ls_number_parameters     759
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2482
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61895(6) 0.13238(4) 0.38561(6) 0.0212(3) Uani 1 1 d . . . . .
Cu3 Cu 0.75313(6) 0.37720(4) 0.44166(6) 0.0194(2) Uani 1 1 d . . . . .
Cu2 Cu 0.65271(6) 0.26611(4) 0.21822(6) 0.0204(3) Uani 1 1 d . . . . .
Cu4 Cu 0.71139(6) 0.24826(4) 0.60898(5) 0.0193(2) Uani 1 1 d . . . . .
S5 S 0.74461(10) 0.32210(7) 0.54523(10) 0.0220(4) Uani 1 1 d . . . . .
S6 S 0.70513(10) 0.33295(7) 0.31638(10) 0.0210(4) Uani 1 1 d . . . . .
S7 S 0.63501(10) 0.18668(8) 0.28318(10) 0.0233(4) Uani 1 1 d . . . . .
S8 S 0.65747(11) 0.18066(7) 0.50922(9) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.5243(4) 0.1805(3) 0.2185(4) 0.0189(13) Uani 1 1 d . . . . .
C18 C 0.8653(4) 0.1999(3) 0.7534(4) 0.0211(14) Uani 1 1 d . U . . .
C27 C 0.6721(4) 0.3661(3) 0.5694(4) 0.0182(13) Uani 1 1 d . . . . .
C2 C 0.4845(4) 0.2855(3) 0.0674(4) 0.0182(13) Uani 1 1 d . . . . .
C13 C 0.7242(4) 0.0254(3) 0.4222(4) 0.0233(14) Uani 1 1 d . . . . .
C12 C 0.3441(5) 0.0791(4) 0.2577(5) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.3262 0.1013 0.2086 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4081(4) 0.2663(3) 0.0047(4) 0.0216(14) Uani 1 1 d . . . . .
H3 H 0.3856 0.2304 0.0081 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7769(5) -0.0150(3) 0.4779(5) 0.0373(19) Uani 1 1 d . . . . .
H14 H 0.8021 -0.0079 0.5364 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3967(5) 0.3526(3) -0.0682(4) 0.0334(18) Uani 1 1 d . . . . .
H5 H 0.3656 0.3761 -0.1139 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6550(4) 0.4825(3) 0.4409(4) 0.0212(14) Uani 1 1 d . . . . .
C22 C 0.6141(5) 0.2917(3) 0.7190(4) 0.0280(16) Uani 1 1 d . . . . .
C20 C 0.8684(5) 0.2504(3) 0.7908(4) 0.0291(16) Uani 1 1 d . . . . .
H20 H 0.8264 0.2783 0.7632 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4321(5) 0.0821(3) 0.3151(4) 0.0248(15) Uani 1 1 d . . . . .
C29 C 0.6823(4) 0.4972(3) 0.3756(4) 0.0268(15) Uani 1 1 d . . . . .
H29 H 0.7162 0.4720 0.3561 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6847(5) 0.0141(3) 0.3379(4) 0.0322(17) Uani 1 1 d . . . . .
H17 H 0.6460 0.0405 0.3012 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6604(5) 0.5489(4) 0.3383(5) 0.0377(19) Uani 1 1 d . . . . .
H30 H 0.6801 0.5591 0.2939 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6075(5) 0.2368(3) 0.7402(5) 0.0328(17) Uani 1 1 d . . . . .
H23 H 0.6256 0.2080 0.7120 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5814(6) 0.5701(4) 0.4295(6) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.5461 0.5953 0.4473 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3960(6) 0.0161(5) 0.4014(6) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.4142 -0.0060 0.4506 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6031(5) 0.5193(4) 0.4678(6) 0.0380(19) Uani 1 1 d . . . . .
H33 H 0.5830 0.5094 0.5120 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5741(6) 0.2248(4) 0.8033(6) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.5703 0.1874 0.8187 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7545(6) -0.0755(4) 0.3598(5) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.7661 -0.1096 0.3380 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5175(5) 0.3378(3) 0.0615(4) 0.0321(17) Uani 1 1 d . . . . .
H6 H 0.5703 0.3508 0.1042 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2837(6) 0.0442(4) 0.2723(6) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.2244 0.0416 0.2325 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9337(6) 0.2606(4) 0.8699(5) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.9371 0.2957 0.8955 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9223(6) 0.1578(4) 0.7937(5) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.9178 0.1223 0.7689 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5895(7) 0.3342(4) 0.7622(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.5949 0.3717 0.7482 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7911(6) -0.0656(4) 0.4455(6) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.8259 -0.0933 0.4821 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3649(4) 0.3003(3) -0.0632(4) 0.0281(16) Uani 1 1 d . . . . .
H4 H 0.3129 0.2873 -0.1068 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4565(6) 0.0507(4) 0.3879(5) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.5155 0.0534 0.4283 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6109(6) 0.5846(4) 0.3650(6) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.5964 0.6199 0.3395 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5466(8) 0.2661(5) 0.8437(7) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.5204 0.2571 0.8841 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3089(6) 0.0120(4) 0.3456(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.2671 -0.0118 0.3565 0.051 Uiso 1 1 calc R U . . .
N9 N 0.4962(4) 0.1184(2) 0.3041(3) 0.0207(12) Uani 1 1 d . . . . .
N16 N 0.8699(3) 0.3808(2) 0.4288(3) 0.0196(11) Uani 1 1 d . . . . .
N12 N 0.5304(3) 0.2532(2) 0.1398(3) 0.0173(11) Uani 1 1 d . . . . .
N13 N 0.7660(4) 0.2754(2) 0.1990(3) 0.0193(11) Uani 1 1 d . . . . .
N6 N 0.8034(4) 0.1442(2) 0.6391(3) 0.0230(12) Uani 1 1 d . . . . .
N5 N 0.7983(3) 0.1925(2) 0.6714(3) 0.0205(12) Uani 1 1 d . . . . .
N2 N 0.6802(3) 0.4296(2) 0.4771(3) 0.0174(11) Uani 1 1 d . . . . .
N15 N 0.8844(3) 0.3553(2) 0.3675(3) 0.0175(11) Uani 1 1 d . . . . .
N7 N 0.7569(4) 0.0867(2) 0.5296(3) 0.0221(12) Uani 1 1 d . . . . .
N14 N 0.8312(3) 0.3040(2) 0.2507(3) 0.0198(11) Uani 1 1 d . . . . .
N10 N 0.4665(4) 0.1444(2) 0.2326(3) 0.0221(12) Uani 1 1 d . . . . .
N3 N 0.6346(4) 0.3532(3) 0.6270(3) 0.0223(12) Uani 1 1 d . . . . .
N11 N 0.4840(3) 0.2125(3) 0.1500(3) 0.0211(12) Uani 1 1 d . . . . .
N8 N 0.7065(3) 0.0774(2) 0.4511(3) 0.0196(11) Uani 1 1 d . . . . .
N1 N 0.6485(3) 0.4167(2) 0.5361(3) 0.0202(11) Uani 1 1 d . . . . .
N4 N 0.6469(3) 0.3021(2) 0.6541(3) 0.0206(12) Uani 1 1 d . . . . .
C38 C 0.8124(4) 0.3306(3) 0.3108(4) 0.0193(13) Uani 1 1 d . . . . .
C39 C 0.9480(4) 0.4031(3) 0.4894(4) 0.0208(14) Uani 1 1 d . . . . .
C34 C 0.7868(5) 0.2509(3) 0.1324(4) 0.0224(14) Uani 1 1 d . . . . .
C44 C 1.0325(5) 0.3898(4) 0.4931(5) 0.0362(19) Uani 1 1 d . . . . .
H44 H 1.0408 0.3645 0.4539 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7200(5) 0.2214(4) 0.0717(5) 0.0356(19) Uani 1 1 d . . . . .
H35 H 0.6622 0.2177 0.0755 0.043 Uiso 1 1 calc R U . . .
C43 C 1.1072(5) 0.4136(4) 0.5551(6) 0.046(2) Uani 1 1 d . . . . .
H43 H 1.1661 0.4048 0.5575 0.055 Uiso 1 1 calc R U . . .
C40 C 0.9361(5) 0.4391(4) 0.5491(4) 0.0328(18) Uani 1 1 d . . . . .
H40 H 0.8774 0.4477 0.5477 0.039 Uiso 1 1 calc R U . . .
C42 C 1.0952(5) 0.4498(4) 0.6124(5) 0.0337(18) Uani 1 1 d . . . . .
H42 H 1.1459 0.4663 0.6535 0.040 Uiso 1 1 calc R U . . .
C41 C 1.0112(5) 0.4621(4) 0.6106(5) 0.040(2) Uani 1 1 d . . . . .
H41 H 1.0036 0.4864 0.6513 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7376(5) 0.1977(4) 0.0063(5) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.6914 0.1776 -0.0349 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8716(6) 0.2527(5) 0.1278(6) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.9189 0.2709 0.1705 0.064 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9347(2) 0.00611(15) 0.7407(3) 0.0894(11) Uani 1 1 d . . . . .
Cl1 Cl 1.0297(3) -0.00005(18) 0.6242(2) 0.0991(13) Uani 1 1 d . . . . .
C45 C 0.9834(9) 0.0418(6) 0.6777(8) 0.079(4) Uani 1 1 d . . . . .
H45A H 0.9367 0.0649 0.6370 0.095 Uiso 1 1 calc R U . . .
H45B H 1.0304 0.0669 0.7137 0.095 Uiso 1 1 calc R U . . .
C48 C 0.7018(6) -0.0366(4) 0.3064(5) 0.040(2) Uani 1 1 d . . . . .
H48 H 0.6769 -0.0439 0.2479 0.048 Uiso 1 1 calc R U . . .
C47 C 0.8192(6) 0.2021(4) -0.0011(5) 0.046(2) Uani 1 1 d . . . . .
H47 H 0.8291 0.1874 -0.0487 0.055 Uiso 1 1 calc R U . . .
C50 C 0.9919(5) 0.2202(4) 0.9093(4) 0.0345(19) Uani 1 1 d . . . . .
H50 H 1.0364 0.2271 0.9627 0.041 Uiso 1 1 calc R U . . .
C51 C 0.5570(8) 0.3213(5) 0.8254(6) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.5420 0.3499 0.8561 0.072 Uiso 1 1 calc R U . . .
C46 C 0.8881(6) 0.2284(5) 0.0618(6) 0.061(3) Uani 1 1 d . . . . .
H46 H 0.9467 0.2296 0.0593 0.074 Uiso 1 1 calc R U . . .
C49 C 0.9875(6) 0.1689(4) 0.8728(6) 0.053(3) Uani 1 1 d . U . . .
H49 H 1.0288 0.1409 0.9013 0.064 Uiso 1 1 calc R U . . .
C52 C 0.7431(4) 0.1350(3) 0.5613(4) 0.0192(13) Uani 1 1 d . . . . .
C53 C 0.4737(6) 0.3705(3) -0.0062(5) 0.0356(18) Uani 1 1 d . . . . .
H53 H 0.4969 0.4061 -0.0103 0.043 Uiso 1 1 calc R U . . .
O1 O 0.5915(5) 0.1018(3) 0.7200(5) 0.068(2) Uani 1 1 d . . . . .
C57 C 0.6334(11) 0.0773(6) 0.8015(10) 0.095(4) Uani 1 1 d . U . . .
H57A H 0.6264 0.0366 0.7981 0.114 Uiso 1 1 calc R U . . .
H57B H 0.6057 0.0916 0.8411 0.114 Uiso 1 1 calc R U . . .
C58 C 0.7310(11) 0.0927(7) 0.8304(10) 0.101(4) Uani 1 1 d . U . . .
H58A H 0.7590 0.0748 0.7945 0.152 Uiso 1 1 calc R U . . .
H58B H 0.7611 0.0806 0.8885 0.152 Uiso 1 1 calc R U . . .
H58C H 0.7366 0.1329 0.8272 0.152 Uiso 1 1 calc R U . . .
C56 C 0.4987(10) 0.0921(7) 0.6794(11) 0.100(4) Uani 1 1 d . U . . .
H56A H 0.4649 0.1095 0.7115 0.120 Uiso 1 1 calc R U . . .
H56B H 0.4866 0.0519 0.6763 0.120 Uiso 1 1 calc R U . . .
C55 C 0.4695(10) 0.1158(7) 0.5936(11) 0.105(4) Uani 1 1 d . U . . .
H55A H 0.4532 0.1547 0.5954 0.158 Uiso 1 1 calc R U . . .
H55B H 0.4173 0.0953 0.5568 0.158 Uiso 1 1 calc R U . . .
H55C H 0.5186 0.1130 0.5719 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N8 1.964(6) . ?
Cu1 N9 1.985(5) . ?
Cu1 S7 2.2740(19) . ?
Cu1 S8 2.2967(18) . ?
Cu3 N16 1.952(5) . ?
Cu3 N2 1.956(5) . ?
Cu3 S5 2.2573(19) . ?
Cu3 S6 2.2679(18) . ?
Cu2 N12 1.958(5) . ?
Cu2 N13 1.960(5) . ?
Cu2 S6 2.2648(18) . ?
Cu2 S7 2.2873(19) . ?
Cu4 N5 1.957(5) . ?
Cu4 N4 1.977(5) . ?
Cu4 S5 2.252(2) . ?
Cu4 S8 2.2973(18) . ?
S5 C27 1.726(6) . ?
S6 C38 1.746(6) . ?
S7 C1 1.723(6) . ?
S8 C52 1.735(6) . ?
C1 N10 1.351(8) . ?
C1 N11 1.359(9) . ?
C18 C20 1.371(10) . ?
C18 C19 1.377(10) . ?
C18 N5 1.438(8) . ?
C27 N1 1.349(9) . ?
C27 N3 1.355(8) . ?
C2 C3 1.384(8) . ?
C2 C6 1.388(10) . ?
C2 N12 1.425(8) . ?
C13 C17 1.377(10) . ?
C13 C14 1.414(10) . ?
C13 N8 1.417(9) . ?
C12 C11 1.368(11) . ?
C12 C7 1.397(10) . ?
C12 H12 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C14 C15 1.394(12) . ?
C14 H14 0.9500 . ?
C5 C53 1.375(11) . ?
C5 C4 1.379(11) . ?
C5 H5 0.9500 . ?
C28 C29 1.379(10) . ?
C28 C33 1.400(11) . ?
C28 N2 1.419(8) . ?
C22 C23 1.389(11) . ?
C22 C26 1.402(11) . ?
C22 N4 1.407(9) . ?
C20 C21 1.403(10) . ?
C20 H20 0.9500 . ?
C7 C8 1.391(10) . ?
C7 N9 1.410(9) . ?
C29 C30 1.391(11) . ?
C29 H29 0.9500 . ?
C17 C48 1.405(11) . ?
C17 H17 0.9500 . ?
C30 C31 1.354(12) . ?
C30 H30 0.9500 . ?
C23 C24 1.392(11) . ?
C23 H23 0.9500 . ?
C32 C33 1.377(12) . ?
C32 C31 1.387(13) . ?
C32 H32 0.9500 . ?
C9 C8 1.357(12) . ?
C9 C10 1.379(12) . ?
C9 H9 0.9500 . ?
C33 H33 0.9500 . ?
C24 C25 1.372(14) . ?
C24 H24 0.9500 . ?
C16 C48 1.372(12) . ?
C16 C15 1.390(12) . ?
C16 H16 0.9500 . ?
C6 C53 1.370(11) . ?
C6 H6 0.9500 . ?
C11 C10 1.406(12) . ?
C11 H11 0.9500 . ?
C21 C50 1.352(12) . ?
C21 H21 0.9500 . ?
C19 C49 1.405(11) . ?
C19 H19 0.9500 . ?
C26 C51 1.388(12) . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C31 H31 0.9500 . ?
C25 C51 1.395(15) . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?
N9 N10 1.304(8) . ?
N16 N15 1.305(8) . ?
N16 C39 1.412(8) . ?
N12 N11 1.281(8) . ?
N13 N14 1.297(7) . ?
N13 C34 1.423(8) . ?
N6 N5 1.306(8) . ?
N6 C52 1.353(8) . ?
N2 N1 1.314(7) . ?
N15 C38 1.350(8) . ?
N7 N8 1.313(7) . ?
N7 C52 1.340(9) . ?
N14 C38 1.333(8) . ?
N3 N4 1.312(8) . ?
C39 C44 1.365(10) . ?
C39 C40 1.404(10) . ?
C34 C37 1.381(10) . ?
C34 C35 1.391(10) . ?
C44 C43 1.404(10) . ?
C44 H44 0.9500 . ?
C35 C36 1.370(11) . ?
C35 H35 0.9500 . ?
C43 C42 1.376(12) . ?
C43 H43 0.9500 . ?
C40 C41 1.396(10) . ?
C40 H40 0.9500 . ?
C42 C41 1.361(11) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C36 C47 1.355(12) . ?
C36 H36 0.9500 . ?
C37 C46 1.377(12) . ?
C37 H37 0.9500 . ?
Cl2 C45 1.762(13) . ?
Cl1 C45 1.699(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 H48 0.9500 . ?
C47 C46 1.386(12) . ?
C47 H47 0.9500 . ?
C50 C49 1.379(13) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?
C49 H49 0.9500 . ?
C53 H53 0.9500 . ?
O1 C56 1.411(15) . ?
O1 C57 1.440(16) . ?
C57 C58 1.50(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 C55 1.49(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N9 127.3(2) . . ?
N8 Cu1 S7 125.33(17) . . ?
N9 Cu1 S7 84.95(16) . . ?
N8 Cu1 S8 85.31(16) . . ?
N9 Cu1 S8 127.27(18) . . ?
S7 Cu1 S8 110.23(8) . . ?
N16 Cu3 N2 134.5(2) . . ?
N16 Cu3 S5 116.10(17) . . ?
N2 Cu3 S5 86.14(17) . . ?
N16 Cu3 S6 85.98(16) . . ?
N2 Cu3 S6 124.06(16) . . ?
S5 Cu3 S6 111.43(8) . . ?
N12 Cu2 N13 131.0(2) . . ?
N12 Cu2 S6 129.47(17) . . ?
N13 Cu2 S6 85.54(17) . . ?
N12 Cu2 S7 86.14(17) . . ?
N13 Cu2 S7 117.27(17) . . ?
S6 Cu2 S7 108.59(7) . . ?
N5 Cu4 N4 127.4(2) . . ?
N5 Cu4 S5 124.69(18) . . ?
N4 Cu4 S5 84.79(18) . . ?
N5 Cu4 S8 85.24(17) . . ?
N4 Cu4 S8 130.49(17) . . ?
S5 Cu4 S8 107.32(7) . . ?
C27 S5 Cu4 94.7(2) . . ?
C27 S5 Cu3 93.1(2) . . ?
Cu4 S5 Cu3 159.68(9) . . ?
C38 S6 Cu2 92.7(2) . . ?
C38 S6 Cu3 93.4(2) . . ?
Cu2 S6 Cu3 161.31(9) . . ?
C1 S7 Cu1 94.2(2) . . ?
C1 S7 Cu2 92.1(2) . . ?
Cu1 S7 Cu2 157.85(10) . . ?
C52 S8 Cu1 92.9(2) . . ?
C52 S8 Cu4 93.2(2) . . ?
Cu1 S8 Cu4 162.01(9) . . ?
N10 C1 N11 112.3(5) . . ?
N10 C1 S7 123.3(5) . . ?
N11 C1 S7 124.4(5) . . ?
C20 C18 C19 121.3(6) . . ?
C20 C18 N5 117.2(6) . . ?
C19 C18 N5 121.5(7) . . ?
N1 C27 N3 112.7(6) . . ?
N1 C27 S5 124.8(5) . . ?
N3 C27 S5 122.5(5) . . ?
C3 C2 C6 120.1(6) . . ?
C3 C2 N12 121.7(6) . . ?
C6 C2 N12 118.2(6) . . ?
C17 C13 C14 120.4(7) . . ?
C17 C13 N8 117.9(6) . . ?
C14 C13 N8 121.6(6) . . ?
C11 C12 C7 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C53 C5 C4 119.3(7) . . ?
C53 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C29 C28 C33 119.6(7) . . ?
C29 C28 N2 117.6(6) . . ?
C33 C28 N2 122.7(7) . . ?
C23 C22 C26 120.4(7) . . ?
C23 C22 N4 117.4(7) . . ?
C26 C22 N4 122.3(7) . . ?
C18 C20 C21 119.8(7) . . ?
C18 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C8 C7 C12 119.3(7) . . ?
C8 C7 N9 118.3(6) . . ?
C12 C7 N9 122.3(6) . . ?
C28 C29 C30 120.1(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C13 C17 C48 119.6(7) . . ?
C13 C17 H17 120.2 . . ?
C48 C17 H17 120.2 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C8 C9 C10 121.8(8) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C32 C33 C28 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?
C25 C24 C23 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C48 C16 C15 120.6(8) . . ?
C48 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C53 C6 C2 119.8(7) . . ?
C53 C6 H6 120.1 . . ?
C2 C6 H6 120.1 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C50 C21 C20 119.7(8) . . ?
C50 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C18 C19 C49 117.9(8) . . ?
C18 C19 H19 121.0 . . ?
C49 C19 H19 121.0 . . ?
C51 C26 C22 119.5(9) . . ?
C51 C26 H26 120.2 . . ?
C22 C26 H26 120.2 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C24 C25 C51 120.0(8) . . ?
C24 C25 H25 120.0 . . ?
C51 C25 H25 120.0 . . ?
C9 C10 C11 118.3(8) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N10 N9 C7 112.7(5) . . ?
N10 N9 Cu1 120.8(4) . . ?
C7 N9 Cu1 126.4(4) . . ?
N15 N16 C39 114.1(5) . . ?
N15 N16 Cu3 121.2(4) . . ?
C39 N16 Cu3 124.1(4) . . ?
N11 N12 C2 113.4(5) . . ?
N11 N12 Cu2 120.8(4) . . ?
C2 N12 Cu2 125.7(4) . . ?
N14 N13 C34 114.1(5) . . ?
N14 N13 Cu2 120.6(4) . . ?
C34 N13 Cu2 125.2(4) . . ?
N5 N6 C52 115.6(5) . . ?
N6 N5 C18 112.7(5) . . ?
N6 N5 Cu4 121.8(4) . . ?
C18 N5 Cu4 125.4(5) . . ?
N1 N2 C28 114.9(5) . . ?
N1 N2 Cu3 121.1(4) . . ?
C28 N2 Cu3 123.9(4) . . ?
N16 N15 C38 115.9(5) . . ?
N8 N7 C52 115.6(5) . . ?
N13 N14 C38 115.9(5) . . ?
N9 N10 C1 115.8(5) . . ?
N4 N3 C27 115.0(6) . . ?
N12 N11 C1 115.9(5) . . ?
N7 N8 C13 112.5(5) . . ?
N7 N8 Cu1 121.2(4) . . ?
C13 N8 Cu1 126.3(4) . . ?
N2 N1 C27 114.4(5) . . ?
N3 N4 C22 113.3(5) . . ?
N3 N4 Cu4 121.2(4) . . ?
C22 N4 Cu4 125.4(5) . . ?
N14 C38 N15 113.5(5) . . ?
N14 C38 S6 123.4(5) . . ?
N15 C38 S6 123.1(5) . . ?
C44 C39 C40 119.9(6) . . ?
C44 C39 N16 122.8(6) . . ?
C40 C39 N16 117.3(6) . . ?
C37 C34 C35 118.6(7) . . ?
C37 C34 N13 122.9(6) . . ?
C35 C34 N13 118.4(6) . . ?
C39 C44 C43 119.7(7) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C42 C43 C44 120.1(7) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C41 C40 C39 119.5(7) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C41 C40 120.1(7) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C47 C36 C35 121.6(7) . . ?
C47 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C46 C37 C34 120.6(8) . . ?
C46 C37 H37 119.7 . . ?
C34 C37 H37 119.7 . . ?
Cl1 C45 Cl2 113.9(9) . . ?
Cl1 C45 H45A 108.8 . . ?
Cl2 C45 H45A 108.8 . . ?
Cl1 C45 H45B 108.8 . . ?
Cl2 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C16 C48 C17 120.2(7) . . ?
C16 C48 H48 119.9 . . ?
C17 C48 H48 119.9 . . ?
C36 C47 C46 119.1(8) . . ?
C36 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C21 C50 C49 120.7(7) . . ?
C21 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C26 C51 C25 119.9(9) . . ?
C26 C51 H51 120.1 . . ?
C25 C51 H51 120.1 . . ?
C37 C46 C47 120.0(8) . . ?
C37 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C50 C49 C19 120.6(8) . . ?
C50 C49 H49 119.7 . . ?
C19 C49 H49 119.7 . . ?
N7 C52 N6 112.3(6) . . ?
N7 C52 S8 124.2(5) . . ?
N6 C52 S8 123.5(5) . . ?
C6 C53 C5 120.9(7) . . ?
C6 C53 H53 119.5 . . ?
C5 C53 H53 119.5 . . ?
C56 O1 C57 116.8(12) . . ?
O1 C57 C58 106.5(12) . . ?
O1 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O1 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C56 C55 109.1(13) . . ?
O1 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O1 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.196

