#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322082
loop_
_publ_author_name
'Rebecca R. Conry'
'William S. Striejewske'
'A. Alex Tipton'
_publ_contact_author_address
;   University of Nevada, Reno
    Department of Chemistry 216
    Reno, Nevada  89557   USA
;
_publ_contact_author_email       conry@chem.unr.edu
_publ_contact_author_name        'Rebecca R. Conry'
_publ_section_title
;
 Copper(I) Complexes with a NS2-Macrocyclic Ligand Bearing a Pendant
 Naphthyl Group: Structures of
 {N-[2-(1-Naphthyl)ethyl]-1-aza-4,8-dithiacyclodecane}copper(I)-Ligand,
 where Ligand = η2-Naphthalene, Acetonitrile, or Triphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2833
_journal_page_last               2843
_journal_paper_doi               10.1021/ic981418p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C46 H61 Cu2 F12 N3 P2 S4'
_chemical_formula_weight         1201.24
_chemical_name_common            'cocrystallized 1&2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL generated with manual editing'
_cell_angle_alpha                80.445(5)
_cell_angle_beta                 76.405(6)
_cell_angle_gamma                78.825(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8308(9)
_cell_length_b                   12.6320(8)
_cell_length_c                   19.9412(13)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      4.87
_cell_volume                     2580.7(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10627
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.3771
_exptl_absorpt_correction_T_min  0.3390
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_obs          0.0661
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+4.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1871
_refine_ls_wR_factor_obs         0.1476
_reflns_number_observed          5029
_reflns_number_total             9050
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981418p_3.cif
_cod_data_source_block           cocrystallized1&2.IC981418P
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+4.0717P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+4.0717P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu -1.15459(8) 0.90982(7) 0.14838(4) 0.0630(3) Uani 1 d . .
Cu10 Cu 0.19050(8) 0.41582(6) 0.38722(5) 0.0660(3) Uani 1 d . .
S1 S -1.1240(2) 0.8582(2) 0.04203(10) 0.0981(8) Uani 1 d . .
S2 S -1.1417(2) 0.7631(2) 0.22958(11) 0.0795(6) Uani 1 d . .
S101 S 0.3626(2) 0.2918(2) 0.34500(12) 0.0815(6) Uani 1 d . .
S102 S 0.1430(2) 0.3867(2) 0.50491(11) 0.0834(6) Uani 1 d . .
N1 N -1.3584(5) 0.9196(5) 0.1634(3) 0.068(2) Uani 1 d . .
N101 N 0.0616(5) 0.3076(4) 0.3834(3) 0.0582(13) Uani 1 d . .
N102 N 0.1684(5) 0.5579(5) 0.3344(3) 0.068(2) Uani 1 d . .
C10 C -1.2087(6) 1.0693(5) 0.1964(3) 0.059(2) Uani 1 d . .
C11 C -1.1069(7) 1.0699(5) 0.1391(4) 0.068(2) Uani 1 d . .
H11 H -1.1237(7) 1.0879(5) 0.0946(4) 0.082 Uiso 1 calc R .
C1 C -1.3839(8) 0.9379(8) 0.0920(4) 0.095(3) Uani 1 d . .
H1A H -1.3751(8) 1.0123(8) 0.0722(4) 0.114 Uiso 1 calc R .
H1B H -1.4721(8) 0.9294(8) 0.0949(4) 0.114 Uiso 1 calc R .
C2 C -1.2956(8) 0.8621(9) 0.0435(4) 0.108(3) Uani 1 d . .
H2A H -1.3106(8) 0.8853(9) -0.0032(4) 0.130 Uiso 1 calc R .
H2B H -1.3165(8) 0.7893(9) 0.0578(4) 0.130 Uiso 1 calc R .
C3 C -1.0618(9) 0.7138(9) 0.0516(5) 0.122(4) Uani 1 d . .
H3A H -1.0698(9) 0.6852(9) 0.0109(5) 0.147 Uiso 1 calc R .
H3B H -0.9706(9) 0.7057(9) 0.0508(5) 0.147 Uiso 1 calc R .
C4 C -1.1200(11) 0.6432(9) 0.1142(7) 0.137(4) Uani 1 d . .
H4A H -1.0977(11) 0.5688(9) 0.1036(7) 0.164 Uiso 1 calc R .
H4B H -1.2128(11) 0.6624(9) 0.1204(7) 0.164 Uiso 1 calc R .
C5 C -1.0863(10) 0.6442(7) 0.1830(6) 0.114(3) Uani 1 d . .
H5A H -0.9932(10) 0.6298(7) 0.1757(6) 0.137 Uiso 1 calc R .
H5B H -1.1176(10) 0.5829(7) 0.2140(6) 0.137 Uiso 1 calc R .
C6 C -1.3138(7) 0.7709(7) 0.2577(4) 0.086(2) Uani 1 d . .
H6A H -1.3321(7) 0.6985(7) 0.2769(4) 0.103 Uiso 1 calc R .
H6B H -1.3429(7) 0.8162(7) 0.2950(4) 0.103 Uiso 1 calc R .
C7 C -1.3928(7) 0.8154(7) 0.2024(4) 0.083(2) Uani 1 d . .
H7A H -1.3791(7) 0.7625(7) 0.1702(4) 0.100 Uiso 1 calc R .
H7B H -1.4835(7) 0.8263(7) 0.2245(4) 0.100 Uiso 1 calc R .
C8 C -1.4234(7) 1.0117(7) 0.2023(4) 0.081(2) Uani 1 d . .
H8A H -1.4364(7) 0.9868(7) 0.2517(4) 0.098 Uiso 1 calc R .
H8B H -1.5073(7) 1.0379(7) 0.1910(4) 0.098 Uiso 1 calc R .
C9 C -1.3460(7) 1.1053(6) 0.1856(4) 0.076(2) Uani 1 d . .
H9A H -1.3437(7) 1.1371(6) 0.1377(4) 0.092 Uiso 1 calc R .
H9B H -1.3891(7) 1.1611(6) 0.2151(4) 0.092 Uiso 1 calc R .
C12 C -0.9771(7) 1.0432(6) 0.1476(4) 0.072(2) Uani 1 d . .
H12D H -0.9103(7) 1.0427(6) 0.1086(4) 0.086 Uiso 1 calc R .
C13 C -0.9497(7) 1.0187(5) 0.2112(4) 0.067(2) Uani 1 d . .
H13A H -0.8644(7) 1.0008(5) 0.2158(4) 0.080 Uiso 1 calc R .
C14 C -1.0505(6) 1.0201(5) 0.2716(3) 0.053(2) Uani 1 d . .
C15 C -1.0245(7) 0.9964(5) 0.3387(4) 0.064(2) Uani 1 d . .
H15A H -0.9393(7) 0.9780(5) 0.3433(4) 0.077 Uiso 1 calc R .
C16 C -1.1184(9) 0.9994(6) 0.3967(4) 0.076(2) Uani 1 d . .
H16A H -1.0984(9) 0.9830(6) 0.4405(4) 0.092 Uiso 1 calc R .
C17 C -1.2452(8) 1.0272(6) 0.3896(4) 0.075(2) Uani 1 d . .
H17A H -1.3105(8) 1.0307(6) 0.4293(4) 0.090 Uiso 1 calc R .
C18 C -1.2764(7) 1.0497(5) 0.3260(4) 0.069(2) Uani 1 d . .
H18A H -1.3625(7) 1.0680(5) 0.3229(4) 0.083 Uiso 1 calc R .
C19 C -1.1800(6) 1.0458(5) 0.2647(3) 0.054(2) Uani 1 d . .
C101 C 0.1378(7) 0.2373(6) 0.3279(4) 0.079(2) Uani 1 d . .
H10A H 0.0925(7) 0.1776(6) 0.3292(4) 0.095 Uiso 1 calc R .
H10B H 0.1402(7) 0.2804(6) 0.2827(4) 0.095 Uiso 1 calc R .
C102 C 0.2706(7) 0.1920(6) 0.3346(4) 0.082(2) Uani 1 d . .
H10C H 0.3147(7) 0.1575(6) 0.2936(4) 0.098 Uiso 1 calc R .
H10D H 0.2684(7) 0.1361(6) 0.3744(4) 0.098 Uiso 1 calc R .
C103 C 0.4321(8) 0.2288(7) 0.4191(5) 0.100(3) Uani 1 d . .
H10E H 0.4887(8) 0.1626(7) 0.4061(5) 0.120 Uiso 1 calc R .
H10F H 0.4860(8) 0.2772(7) 0.4262(5) 0.120 Uiso 1 calc R .
C104 C 0.3477(10) 0.2001(8) 0.4872(6) 0.119(3) Uani 1 d . .
H10G H 0.3995(10) 0.1475(8) 0.5148(6) 0.143 Uiso 1 calc R .
H10H H 0.2829(10) 0.1634(8) 0.4788(6) 0.143 Uiso 1 calc R .
C105 C 0.2785(10) 0.2895(7) 0.5312(5) 0.116(3) Uani 1 d . .
H10I H 0.3423(10) 0.3314(7) 0.5348(5) 0.139 Uiso 1 calc R .
H10J H 0.2471(10) 0.2548(7) 0.5776(5) 0.139 Uiso 1 calc R .
C106 C 0.0178(8) 0.3068(6) 0.5108(4) 0.083(2) Uani 1 d . .
H10K H 0.0126(8) 0.2570(6) 0.5536(4) 0.100 Uiso 1 calc R .
H10L H -0.0639(8) 0.3554(6) 0.5137(4) 0.100 Uiso 1 calc R .
C107 C 0.0365(7) 0.2415(6) 0.4508(4) 0.074(2) Uani 1 d . .
H10M H 0.1080(7) 0.1825(6) 0.4534(4) 0.089 Uiso 1 calc R .
H10N H -0.0401(7) 0.2098(6) 0.4551(4) 0.089 Uiso 1 calc R .
C108 C -0.0534(6) 0.3728(5) 0.3624(4) 0.069(2) Uani 1 d . .
H10O H -0.0274(6) 0.4113(5) 0.3164(4) 0.083 Uiso 1 calc R .
H10P H -0.0887(6) 0.4271(5) 0.3940(4) 0.083 Uiso 1 calc R .
C109 C -0.1616(7) 0.3108(6) 0.3607(5) 0.089(2) Uani 1 d . .
H10Q H -0.1935(7) 0.2759(6) 0.4070(5) 0.107 Uiso 1 calc R .
H10R H -0.1279(7) 0.2546(6) 0.3303(5) 0.107 Uiso 1 calc R .
C110 C -0.2732(8) 0.3899(6) 0.3340(6) 0.093(3) Uani 1 d . .
C111 C -0.3604(10) 0.4464(9) 0.3815(7) 0.123(4) Uani 1 d . .
H11A H -0.3508(10) 0.4361(9) 0.4274(7) 0.147 Uiso 1 calc R .
C112 C -0.4621(13) 0.5180(11) 0.3630(13) 0.181(9) Uani 1 d . .
H11B H -0.5193(13) 0.5562(11) 0.3968(13) 0.217 Uiso 1 calc R .
C113 C -0.4822(17) 0.5351(14) 0.2997(16) 0.202(14) Uani 1 d . .
H11D H -0.5533(17) 0.5835(14) 0.2889(16) 0.243 Uiso 1 calc R .
C114 C -0.3888(16) 0.4754(10) 0.2449(13) 0.155(7) Uani 1 d . .
C115 C -0.4050(38) 0.4902(30) 0.1816(24) 0.339(39) Uani 1 d . .
H11E H -0.4771(38) 0.5379(30) 0.1714(24) 0.406 Uiso 1 calc R .
C116 C -0.3301(45) 0.4445(30) 0.1337(17) 0.294(29) Uani 1 d . .
H11G H -0.3464(45) 0.4605(30) 0.0890(17) 0.353 Uiso 1 calc R .
C117 C -0.2148(20) 0.3649(12) 0.1462(8) 0.185(7) Uani 1 d . .
H11F H -0.1604(20) 0.3292(12) 0.1104(8) 0.223 Uiso 1 calc R .
C118 C -0.1907(13) 0.3453(8) 0.2130(7) 0.121(4) Uani 1 d . .
H11C H -0.1196(13) 0.2972(8) 0.2241(7) 0.146 Uiso 1 calc R .
C119 C -0.2823(9) 0.4040(7) 0.2638(7) 0.095(3) Uani 1 d . .
C120 C 0.1710(6) 0.6404(6) 0.3041(3) 0.057(2) Uani 1 d . .
C121 C 0.1790(8) 0.7476(5) 0.2652(4) 0.085(2) Uani 1 d . .
H12A H 0.2034(51) 0.7415(7) 0.2163(4) 0.127 Uiso 1 calc R .
H12B H 0.2422(38) 0.7789(19) 0.2785(21) 0.127 Uiso 1 calc R .
H12C H 0.0967(16) 0.7933(14) 0.2750(22) 0.127 Uiso 1 calc R .
P1 P -0.6619(3) 0.7586(3) 0.05165(13) 0.1064(9) Uani 1 d . .
F1 F -0.6944(10) 0.8591(8) 0.0862(6) 0.255(5) Uani 1 d . .
F2 F -0.7459(9) 0.8000(14) 0.0001(5) 0.305(8) Uani 1 d . .
F3 F -0.6224(16) 0.6557(11) 0.0196(7) 0.327(8) Uani 1 d . .
F4 F -0.5751(9) 0.7184(8) 0.1014(5) 0.235(5) Uani 1 d . .
F5 F -0.7716(9) 0.7113(9) 0.1027(3) 0.243(5) Uani 1 d . .
F6 F -0.5531(6) 0.8108(7) -0.0005(3) 0.177(3) Uani 1 d . .
P2 P -1.6679(2) 0.86196(15) 0.41053(9) 0.0632(5) Uani 1 d . .
F7 F -1.7887(5) 0.9440(5) 0.4395(3) 0.145(2) Uani 1 d . .
F8 F -1.5835(6) 0.9448(5) 0.4154(4) 0.157(3) Uani 1 d . .
F9 F -1.5471(6) 0.7827(5) 0.3820(3) 0.171(3) Uani 1 d . .
F10 F -1.7562(7) 0.7822(6) 0.4072(3) 0.165(3) Uani 1 d . .
F11 F -1.6596(5) 0.8071(4) 0.4866(2) 0.113(2) Uani 1 d . .
F12 F -1.6796(5) 0.9191(4) 0.3346(2) 0.0979(14) Uani 1 d . .
C200 C 0.3644(10) 0.3250(16) 0.1559(7) 0.184(8) Uani 1 d . .
H20G H 0.4551(10) 0.3032(16) 0.1589(7) 0.221 Uiso 1 calc R .
C201 C 0.2840(14) 0.4280(10) 0.1765(5) 0.142(5) Uani 1 d . .
H20A H 0.3264(14) 0.4833(10) 0.1858(5) 0.170 Uiso 1 calc R .
H20B H 0.1978(14) 0.4251(10) 0.2041(5) 0.170 Uiso 1 calc R .
C202 C 0.2687(16) 0.2386(10) 0.1321(5) 0.157(5) Uani 1 d . .
H20C H 0.2197(16) 0.1982(10) 0.1717(5) 0.188 Uiso 1 calc R .
H20D H 0.3175(16) 0.1910(10) 0.0983(5) 0.188 Uiso 1 calc R .
C203 C 0.3179(14) 0.3949(15) 0.0940(8) 0.192(6) Uani 1 d . .
C204 C 0.1786(27) 0.4230(17) 0.0860(19) 0.273(16) Uani 1 d . .
H20E H 0.1239(27) 0.4673(17) 0.1203(19) 0.327 Uiso 1 calc R .
H20F H 0.1696(27) 0.4558(17) 0.0394(19) 0.327 Uiso 1 calc R .
C205 C 0.1699(26) 0.3649(24) 0.0934(15) 0.259(17) Uani 1 d . .
H20H H 0.1876(26) 0.3483(24) 0.0454(15) 0.311 Uiso 1 calc R .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 C11 110.0(3) . . ?
N1 Cu1 S1 91.3(2) . . ?
C11 Cu1 S1 110.0(2) . . ?
N1 Cu1 S2 91.7(2) . . ?
C11 Cu1 S2 133.1(2) . . ?
S1 Cu1 S2 110.52(10) . . ?
N1 Cu1 C10 83.7(2) . . ?
C11 Cu1 C10 36.3(2) . . ?
S1 Cu1 C10 137.2(2) . . ?
S2 Cu1 C10 112.1(2) . . ?
N102 Cu10 N101 117.1(2) . . ?
N102 Cu10 S102 123.6(2) . . ?
N101 Cu10 S102 90.13(15) . . ?
N102 Cu10 S101 117.7(2) . . ?
N101 Cu10 S101 90.1(2) . . ?
S102 Cu10 S101 109.96(8) . . ?
C3 S1 C2 103.2(5) . . ?
C3 S1 Cu1 105.7(3) . . ?
C2 S1 Cu1 96.1(3) . . ?
C6 S2 C5 105.9(4) . . ?
C6 S2 Cu1 94.2(3) . . ?
C5 S2 Cu1 106.8(3) . . ?
C103 S101 C102 103.1(4) . . ?
C103 S101 Cu10 105.6(3) . . ?
C102 S101 Cu10 96.6(2) . . ?
C106 S102 C105 105.5(4) . . ?
C106 S102 Cu10 95.3(3) . . ?
C105 S102 Cu10 106.4(3) . . ?
C8 N1 C7 111.1(6) . . ?
C8 N1 C1 111.2(6) . . ?
C7 N1 C1 112.5(6) . . ?
C8 N1 Cu1 109.1(4) . . ?
C7 N1 Cu1 107.8(4) . . ?
C1 N1 Cu1 104.7(4) . . ?
C107 N101 C108 114.3(5) . . ?
C107 N101 C101 110.4(5) . . ?
C108 N101 C101 111.0(5) . . ?
C107 N101 Cu10 108.3(4) . . ?
C108 N101 Cu10 108.5(4) . . ?
C101 N101 Cu10 103.8(4) . . ?
C120 N102 Cu10 171.3(6) . . ?
C11 C10 C19 118.4(6) . . ?
C11 C10 C9 119.4(6) . . ?
C19 C10 C9 121.8(6) . . ?
C11 C10 Cu1 66.4(4) . . ?
C19 C10 Cu1 107.1(4) . . ?
C9 C10 Cu1 100.7(4) . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 Cu1 77.3(4) . . ?
C12 C11 Cu1 100.5(5) . . ?
N1 C1 C2 114.1(7) . . ?
C1 C2 S1 112.8(6) . . ?
C4 C3 S1 119.0(7) . . ?
C3 C4 C5 119.6(9) . . ?
C4 C5 S2 120.9(7) . . ?
C7 C6 S2 116.3(5) . . ?
N1 C7 C6 112.1(6) . . ?
N1 C8 C9 112.3(6) . . ?
C10 C9 C8 112.7(6) . . ?
C13 C12 C11 121.0(7) . . ?
C12 C13 C14 120.3(7) . . ?
C15 C14 C19 118.6(6) . . ?
C15 C14 C13 121.5(6) . . ?
C19 C14 C13 119.9(6) . . ?
C16 C15 C14 122.6(7) . . ?
C15 C16 C17 118.6(7) . . ?
C18 C17 C16 121.5(7) . . ?
C17 C18 C19 120.9(7) . . ?
C18 C19 C14 117.8(6) . . ?
C18 C19 C10 122.7(6) . . ?
C14 C19 C10 119.4(6) . . ?
C102 C101 N101 115.0(6) . . ?
C101 C102 S101 114.1(5) . . ?
C104 C103 S101 120.2(6) . . ?
C103 C104 C105 119.1(9) . . ?
C104 C105 S102 120.1(6) . . ?
C107 C106 S102 115.1(5) . . ?
N101 C107 C106 112.4(6) . . ?
N101 C108 C109 116.6(5) . . ?
C108 C109 C110 110.3(6) . . ?
C111 C110 C119 121.7(10) . . ?
C111 C110 C109 116.7(11) . . ?
C119 C110 C109 121.6(9) . . ?
C110 C111 C112 121.0(14) . . ?
C113 C112 C111 122.6(19) . . ?
C112 C113 C114 118.9(17) . . ?
C115 C114 C119 120.9(30) . . ?
C115 C114 C113 120.8(24) . . ?
C119 C114 C113 118.3(18) . . ?
C116 C115 C114 123.8(44) . . ?
C115 C116 C117 121.4(31) . . ?
C118 C117 C116 117.9(20) . . ?
C117 C118 C119 115.8(13) . . ?
C114 C119 C110 117.5(15) . . ?
C114 C119 C118 120.1(15) . . ?
C110 C119 C118 122.3(9) . . ?
N102 C120 C121 177.9(7) . . ?
F4 P1 F3 91.3(8) . . ?
F4 P1 F1 85.0(7) . . ?
F3 P1 F1 176.3(9) . . ?
F4 P1 F2 178.3(5) . . ?
F3 P1 F2 88.5(8) . . ?
F1 P1 F2 95.2(8) . . ?
F4 P1 F5 90.8(5) . . ?
F3 P1 F5 90.2(7) . . ?
F1 P1 F5 90.5(6) . . ?
F2 P1 F5 90.8(5) . . ?
F4 P1 F6 90.3(5) . . ?
F3 P1 F6 91.4(6) . . ?
F1 P1 F6 87.9(5) . . ?
F2 P1 F6 88.0(4) . . ?
F5 P1 F6 178.0(6) . . ?
F10 P2 F9 91.5(4) . . ?
F10 P2 F8 177.8(4) . . ?
F9 P2 F8 90.6(4) . . ?
F10 P2 F7 89.6(4) . . ?
F9 P2 F7 178.9(4) . . ?
F8 P2 F7 88.2(4) . . ?
F10 P2 F11 89.2(3) . . ?
F9 P2 F11 89.4(3) . . ?
F8 P2 F11 90.4(3) . . ?
F7 P2 F11 90.6(3) . . ?
F10 P2 F12 90.6(3) . . ?
F9 P2 F12 92.0(3) . . ?
F8 P2 F12 89.7(3) . . ?
F7 P2 F12 88.0(3) . . ?
F11 P2 F12 178.6(3) . . ?
C201 C200 C203 69.2(9) . . ?
C201 C200 C202 111.0(9) . . ?
C203 C200 C202 77.8(11) . . ?
C200 C201 C203 56.6(8) . . ?
C200 C202 C205 89.4(8) . . ?
C200 C203 C204 125.4(18) . . ?
C200 C203 C201 54.3(8) . . ?
C204 C203 C201 94.3(16) . . ?
C200 C203 C205 107.7(15) . . ?
C204 C203 C205 25.6(14) . . ?
C201 C203 C205 98.2(12) . . ?
C205 C204 C203 92.3(32) . . ?
C204 C205 C203 62.1(31) . . ?
C204 C205 C202 132.1(33) . . ?
C203 C205 C202 71.3(11) . . ?
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 2.139(5) . ?
Cu1 C11 2.150(6) . ?
Cu1 S1 2.254(2) . ?
Cu1 S2 2.255(2) . ?
Cu1 C10 2.288(6) . ?
Cu10 N102 1.927(6) . ?
Cu10 N101 2.155(5) . ?
Cu10 S102 2.264(2) . ?
Cu10 S101 2.282(2) . ?
S1 C3 1.812(11) . ?
S1 C2 1.843(9) . ?
S2 C6 1.804(8) . ?
S2 C5 1.825(9) . ?
S101 C103 1.812(9) . ?
S101 C102 1.815(8) . ?
S102 C106 1.813(8) . ?
S102 C105 1.839(9) . ?
N1 C8 1.476(9) . ?
N1 C7 1.480(9) . ?
N1 C1 1.486(8) . ?
N101 C107 1.457(8) . ?
N101 C108 1.462(8) . ?
N101 C101 1.519(8) . ?
N102 C120 1.115(7) . ?
C10 C11 1.389(9) . ?
C10 C19 1.439(8) . ?
C10 C9 1.524(9) . ?
C11 C12 1.425(10) . ?
C1 C2 1.511(11) . ?
C3 C4 1.493(14) . ?
C4 C5 1.502(13) . ?
C6 C7 1.521(10) . ?
C8 C9 1.527(10) . ?
C12 C13 1.343(9) . ?
C13 C14 1.422(9) . ?
C14 C15 1.403(8) . ?
C14 C19 1.411(8) . ?
C15 C16 1.349(10) . ?
C16 C17 1.384(10) . ?
C17 C18 1.360(9) . ?
C18 C19 1.410(9) . ?
C101 C102 1.470(10) . ?
C103 C104 1.481(12) . ?
C104 C105 1.516(12) . ?
C106 C107 1.516(9) . ?
C108 C109 1.540(9) . ?
C109 C110 1.549(11) . ?
C110 C111 1.356(13) . ?
C110 C119 1.406(13) . ?
C111 C112 1.36(2) . ?
C112 C113 1.31(3) . ?
C113 C114 1.50(3) . ?
C114 C115 1.29(4) . ?
C114 C119 1.406(14) . ?
C115 C116 1.24(7) . ?
C116 C117 1.49(4) . ?
C117 C118 1.39(2) . ?
C118 C119 1.431(14) . ?
C120 C121 1.453(9) . ?
P1 F4 1.486(7) . ?
P1 F3 1.487(11) . ?
P1 F1 1.488(9) . ?
P1 F2 1.495(8) . ?
P1 F5 1.519(7) . ?
P1 F6 1.549(6) . ?
P2 F10 1.536(5) . ?
P2 F9 1.539(5) . ?
P2 F8 1.545(5) . ?
P2 F7 1.561(5) . ?
P2 F11 1.574(5) . ?
P2 F12 1.588(4) . ?
C200 C201 1.48(2) . ?
C200 C203 1.52(2) . ?
C200 C202 1.83(2) . ?
C201 C203 1.70(2) . ?
C202 C205 1.90(3) . ?
C203 C204 1.52(3) . ?
C203 C205 1.72(3) . ?
C204 C205 0.74(4) . ?
