#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:17:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051635.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_7051635
loop_
_publ_author_name
'Wang, Leyong'
'Chambron, Jean-Claude'
'Espinosa, Enrique'
_publ_section_title
;
 Versatility and dynamics of the copper(i) coordination sphere in
 sterically hindering tris(pyrazolyl)methane-incorporating
 macrobicycles
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              327
_journal_paper_doi               10.1039/b816275a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'C40 H36 Cu F6 N6 O P S3,0.333(C3 H6 O),0.111(H2 O)'
_chemical_formula_sum            'C41 H38.222 Cu F6 N6 O1.444 P S3'
_chemical_formula_weight         942.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.012(1)
_cell_length_b                   38.012(1)
_cell_length_c                   15.523(1)
_cell_measurement_reflns_used    22671
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.59
_cell_volume                     19424.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22671
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8302
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+63.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                5780
_reflns_number_total             8302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816275a.txt
_cod_data_source_block           jcc061
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7051635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.247246(12) 0.007668(13) 0.60735(3) 0.02597(13) Uani 1 1 d . . .
O1 O 0.21152(8) -0.00871(8) 0.49203(16) 0.0374(6) Uani 1 1 d D . .
H11 H 0.2128(10) 0.0003(11) 0.4333(11) 0.049 Uiso 1 1 d D . .
H12 H 0.1849(5) -0.0200(11) 0.5168(19) 0.049 Uiso 1 1 d D . .
C1 C 0.16371(10) -0.04687(11) 0.7328(2) 0.0296(8) Uani 1 1 d . . .
H1 H 0.1507 -0.0581 0.7898 0.038 Uiso 1 1 calc R . .
N1A N 0.18843(8) -0.06520(8) 0.71472(17) 0.0259(6) Uani 1 1 d . . .
N2A N 0.21656(8) -0.05276(8) 0.64990(18) 0.0254(6) Uani 1 1 d . . .
C2A C 0.18601(11) -0.09705(11) 0.7582(2) 0.0313(8) Uani 1 1 d . . .
H2A H 0.1685 -0.1106 0.8054 0.041 Uiso 1 1 calc R . .
C3A C 0.21312(11) -0.10637(11) 0.7222(2) 0.0327(9) Uani 1 1 d . . .
H3A H 0.2185 -0.1273 0.7391 0.043 Uiso 1 1 calc R . .
C4A C 0.23139(10) -0.07841(10) 0.6548(2) 0.0259(8) Uani 1 1 d . . .
C5A C 0.26335(10) -0.07450(10) 0.5961(2) 0.0270(8) Uani 1 1 d . . .
C6A C 0.29215(11) -0.08452(11) 0.6259(2) 0.0310(8) Uani 1 1 d . . .
H6A H 0.2899 -0.0952 0.6823 0.040 Uiso 1 1 calc R . .
C7A C 0.32392(11) -0.07877(11) 0.5724(2) 0.0338(9) Uani 1 1 d . . .
H7A H 0.3435 -0.0855 0.5924 0.044 Uiso 1 1 calc R . .
C8A C 0.32722(11) -0.06349(11) 0.4908(2) 0.0319(8) Uani 1 1 d . . .
H8A H 0.3494 -0.0592 0.4553 0.041 Uiso 1 1 calc R . .
C9A C 0.26620(10) -0.06022(10) 0.5127(2) 0.0253(8) Uani 1 1 d . . .
H9A H 0.2461 -0.0545 0.4919 0.033 Uiso 1 1 calc R . .
C10A C 0.29828(11) -0.05407(10) 0.4591(2) 0.0277(8) Uani 1 1 d . . .
C11A C 0.30366(11) -0.03370(11) 0.3733(2) 0.0288(8) Uani 1 1 d . . .
H11A H 0.3330 -0.0151 0.3627 0.037 Uiso 1 1 calc R . .
H11B H 0.2901 -0.0173 0.3745 0.037 Uiso 1 1 calc R . .
S12A S 0.28275(3) -0.07019(3) 0.28592(6) 0.0260(2) Uani 1 1 d . . .
C13A C 0.29163(11) -0.03546(11) 0.1960(2) 0.0302(8) Uani 1 1 d . . .
H13A H 0.3214 -0.0183 0.1883 0.039 Uiso 1 1 calc R . .
H13B H 0.2807 -0.0520 0.1431 0.039 Uiso 1 1 calc R . .
N1B N 0.13033(8) -0.05937(9) 0.67273(19) 0.0318(7) Uani 1 1 d . . .
N2B N 0.13413(9) -0.05166(9) 0.58629(18) 0.0305(7) Uani 1 1 d . . .
C2B C 0.09061(11) -0.08008(12) 0.6974(3) 0.0398(10) Uani 1 1 d . . .
H2B H 0.0807 -0.0885 0.7542 0.052 Uiso 1 1 calc R . .
C3B C 0.06803(12) -0.08638(13) 0.6260(3) 0.0429(10) Uani 1 1 d . . .
H3B H 0.0392 -0.1002 0.6225 0.056 Uiso 1 1 calc R . .
C4B C 0.09563(11) -0.06839(11) 0.5579(2) 0.0329(9) Uani 1 1 d . A .
C5B C 0.08567(11) -0.06704(12) 0.4670(2) 0.0355(9) Uani 1 1 d D . .
C9B C 0.11388(11) -0.05737(11) 0.4006(2) 0.0344(9) Uani 1 1 d D A .
H9B H 0.1407 -0.0510 0.4147 0.045 Uiso 1 1 calc R . .
C10B C 0.10421(12) -0.05672(12) 0.3158(2) 0.0386(9) Uani 1 1 d D . .
C11B C 0.13532(12) -0.04739(12) 0.2450(3) 0.0390(9) Uani 1 1 d . A .
H11C H 0.1250 -0.0705 0.2044 0.051 Uiso 1 1 calc R . .
H11D H 0.1609 -0.0436 0.2706 0.051 Uiso 1 1 calc R . .
S12B S 0.14532(3) -0.00207(3) 0.18780(8) 0.0459(3) Uani 1 1 d . . .
C13B C 0.18472(12) 0.00113(13) 0.1163(3) 0.0422(10) Uani 1 1 d . A .
H13C H 0.1741 -0.0248 0.0847 0.055 Uiso 1 1 calc R . .
H13D H 0.1914 0.0228 0.0734 0.055 Uiso 1 1 calc R . .
C6B C 0.0455(2) -0.0797(3) 0.4441(6) 0.041(2) Uani 0.70 1 d PDU A 1
H6B H 0.0254 -0.0874 0.4877 0.053 Uiso 0.70 1 calc PR A 1
C7B C 0.0346(3) -0.0811(2) 0.3582(6) 0.045(2) Uani 0.70 1 d PD A 1
H7B H 0.0072 -0.0900 0.3435 0.058 Uiso 0.70 1 calc PR A 1
C8B C 0.0632(4) -0.0699(3) 0.2946(8) 0.039(2) Uani 0.70 1 d PD A 1
H8B H 0.0555 -0.0708 0.2361 0.050 Uiso 0.70 1 calc PR A 1
C6E C 0.0484(4) -0.0695(5) 0.4489(12) 0.054(7) Uani 0.30 1 d PDU A 2
H6E H 0.0296 -0.0740 0.4937 0.070 Uiso 0.30 1 calc PR A 2
C7E C 0.0397(6) -0.0654(5) 0.3646(12) 0.041(5) Uani 0.30 1 d PDU A 2
H7E H 0.0143 -0.0677 0.3509 0.053 Uiso 0.30 1 calc PR A 2
C8E C 0.0675(10) -0.0579(8) 0.300(2) 0.043(7) Uani 0.30 1 d PDU A 2
H8E H 0.0614 -0.0535 0.2429 0.055 Uiso 0.30 1 calc PR A 2
N1C N 0.18743(8) -0.00353(9) 0.74510(18) 0.0275(7) Uani 1 1 d . . .
N2C N 0.21063(9) 0.02264(9) 0.68225(18) 0.0285(7) Uani 1 1 d . . .
C2C C 0.18602(12) 0.01621(12) 0.8165(2) 0.0343(9) Uani 1 1 d . . .
H2C H 0.1715 0.0042 0.8680 0.045 Uiso 1 1 calc R . .
C3C C 0.20953(13) 0.05667(12) 0.7999(2) 0.0398(10) Uani 1 1 d . . .
H3C H 0.2150 0.0784 0.8380 0.052 Uiso 1 1 calc R . .
C4C C 0.22393(11) 0.05985(11) 0.7157(2) 0.0323(8) Uani 1 1 d . . .
C5C C 0.2513(3) 0.0981(4) 0.6712(6) 0.028(2) Uani 0.60 1 d PDU A 1
C6C C 0.2728(3) 0.1352(3) 0.7131(6) 0.038(2) Uani 0.60 1 d PDU A 1
H6C H 0.2707 0.1364 0.7739 0.050 Uiso 0.60 1 calc PR A 1
C7C C 0.2970(3) 0.1702(3) 0.6681(6) 0.049(2) Uani 0.60 1 d PDU A 1
H7C H 0.3107 0.1955 0.6977 0.063 Uiso 0.60 1 calc PR A 1
C8C C 0.3015(3) 0.1689(2) 0.5797(6) 0.0423(18) Uani 0.60 1 d PDU A 1
H8C H 0.3187 0.1932 0.5490 0.055 Uiso 0.60 1 calc PR A 1
C9C C 0.2553(3) 0.0975(3) 0.5816(6) 0.035(2) Uani 0.60 1 d PDU A 1
H9C H 0.2399 0.0726 0.5515 0.045 Uiso 0.60 1 calc PR A 1
C10C C 0.2810(2) 0.1323(3) 0.5358(5) 0.0340(16) Uani 0.60 1 d PDU A 1
C11C C 0.2864(3) 0.1312(2) 0.4386(5) 0.0395(16) Uani 0.60 1 d PU A 1
H11E H 0.3133 0.1539 0.4216 0.051 Uiso 0.60 1 calc PR A 1
H11F H 0.2654 0.1347 0.4085 0.051 Uiso 0.60 1 calc PR A 1
S12C S 0.28221(6) 0.08359(5) 0.40674(11) 0.0354(4) Uani 0.60 1 d PU A 1
C13C C 0.2997(3) 0.0942(3) 0.2965(7) 0.034(2) Uani 0.60 1 d PU A 1
H13E H 0.2923 0.1135 0.2712 0.045 Uiso 0.60 1 calc PR A 1
H13F H 0.3296 0.1070 0.2952 0.045 Uiso 0.60 1 calc PR A 1
C5D C 0.2443(5) 0.0934(6) 0.6524(12) 0.030(3) Uani 0.40 1 d PDU A 2
C6D C 0.2636(4) 0.1320(5) 0.6875(9) 0.037(3) Uani 0.40 1 d PDU A 2
H6D H 0.2629 0.1356 0.7479 0.048 Uiso 0.40 1 calc PR A 2
C7D C 0.2844(4) 0.1661(4) 0.6327(10) 0.040(3) Uani 0.40 1 d PDU A 2
H7D H 0.2971 0.1929 0.6550 0.051 Uiso 0.40 1 calc PR A 2
C8D C 0.2855(4) 0.1588(5) 0.5445(8) 0.044(3) Uani 0.40 1 d PDU A 2
H8D H 0.3007 0.1812 0.5071 0.057 Uiso 0.40 1 calc PR A 2
C9D C 0.2443(4) 0.0876(4) 0.5658(10) 0.030(2) Uani 0.40 1 d PDU A 2
H9D H 0.2298 0.0609 0.5431 0.039 Uiso 0.40 1 calc PR A 2
C10D C 0.2653(3) 0.1203(4) 0.5103(7) 0.032(2) Uani 0.40 1 d PDU A 2
C11D C 0.2675(3) 0.1124(4) 0.4151(7) 0.037(2) Uani 0.40 1 d PU A 2
H11G H 0.2714 0.1359 0.3804 0.048 Uiso 0.40 1 calc PR A 2
H11H H 0.2421 0.0880 0.3962 0.048 Uiso 0.40 1 calc PR A 2
S12D S 0.31056(11) 0.10454(11) 0.40175(18) 0.0477(7) Uani 0.40 1 d PU A 2
C13D C 0.3133(4) 0.1008(5) 0.2860(11) 0.032(3) Uani 0.40 1 d PU A 2
H13G H 0.3084 0.1216 0.2590 0.041 Uiso 0.40 1 calc PR A 2
H13H H 0.3412 0.1073 0.2705 0.041 Uiso 0.40 1 calc PR A 2
C14 C 0.27396(11) -0.00773(11) 0.2024(2) 0.0301(8) Uani 1 1 d . . .
C15 C 0.23723(11) -0.01755(11) 0.1639(2) 0.0318(8) Uani 1 1 d . A .
H15 H 0.2215 -0.0434 0.1375 0.041 Uiso 1 1 calc R . .
C16 C 0.22306(11) 0.00988(11) 0.1634(2) 0.0325(9) Uani 1 1 d . . .
C17 C 0.24535(12) 0.04673(11) 0.2060(2) 0.0338(9) Uani 1 1 d . A .
H17 H 0.2352 0.0651 0.2079 0.044 Uiso 1 1 calc R . .
C18 C 0.28186(12) 0.05734(11) 0.2456(2) 0.0350(9) Uani 1 1 d . . .
C19 C 0.29630(11) 0.02990(11) 0.2425(2) 0.0320(8) Uani 1 1 d . A .
H19 H 0.3217 0.0371 0.2681 0.042 Uiso 1 1 calc R . .
P1 P 0.12697(3) -0.10807(4) 0.97827(7) 0.0509(3) Uani 1 1 d . . .
F1 F 0.14711(9) -0.10729(10) 1.06705(17) 0.0799(10) Uani 1 1 d . . .
F2 F 0.10707(8) -0.10778(8) 0.88727(16) 0.0620(7) Uani 1 1 d . . .
F3 F 0.10968(9) -0.08257(10) 1.0202(2) 0.0894(11) Uani 1 1 d . . .
F4 F 0.14431(10) -0.13452(8) 0.93563(18) 0.0745(9) Uani 1 1 d . . .
F5 F 0.16731(7) -0.06753(7) 0.94814(16) 0.0545(7) Uani 1 1 d . . .
F6 F 0.08703(9) -0.14909(9) 1.00389(17) 0.0871(11) Uani 1 1 d . . .
O100 O 0.1214(3) 0.0946(3) 0.1367(6) 0.062(3) Uani 0.33 1 d P . .
C100 C 0.1031(4) 0.0822(4) 0.0716(10) 0.055(4) Uani 0.33 1 d P . .
C101 C 0.0833(4) 0.1029(4) 0.0293(8) 0.047(3) Uani 0.33 1 d P . .
H20A H 0.0805 0.1207 0.0709 0.062 Uiso 0.33 1 calc PR . .
H20B H 0.0564 0.0825 0.0083 0.062 Uiso 0.33 1 calc PR . .
H20C H 0.1000 0.1191 -0.0193 0.062 Uiso 0.33 1 calc PR . .
C102 C 0.1014(4) 0.0467(4) 0.0207(10) 0.058(4) Uani 0.33 1 d P . .
H20D H 0.1165 0.0569 -0.0332 0.076 Uiso 0.33 1 calc PR . .
H20E H 0.0730 0.0267 0.0078 0.076 Uiso 0.33 1 calc PR . .
H20F H 0.1135 0.0338 0.0552 0.076 Uiso 0.33 1 calc PR . .
O200 O 0.0000(6) 0.0000(5) 0.1134(18) 0.112(8) Uani 0.33 3 d SPRU . .
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'
O O 0.0106 0.0060 '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
N2A Cu1 N2C 92.38(11) . . ?
N2A Cu1 O1 91.16(11) . . ?
N2C Cu1 O1 97.57(11) . . ?
N2A Cu1 S12A 125.63(8) . 6 ?
N2C Cu1 S12A 114.76(8) . 6 ?
O1 Cu1 S12A 127.19(8) . 6 ?
Cu1 O1 H11 141(2) . . ?
Cu1 O1 H12 100(2) . . ?
H11 O1 H12 113(3) . . ?
N1C C1 N1A 112.9(3) . . ?
N1C C1 N1B 113.9(3) . . ?
N1A C1 N1B 112.9(3) . . ?
N1C C1 H1 105.4 . . ?
N1A C1 H1 105.4 . . ?
N1B C1 H1 105.4 . . ?
C2A N1A N2A 111.6(3) . . ?
C2A N1A C1 124.4(3) . . ?
N2A N1A C1 124.0(3) . . ?
C4A N2A N1A 104.2(3) . . ?
C4A N2A Cu1 127.2(2) . . ?
N1A N2A Cu1 121.4(2) . . ?
N1A C2A C3A 107.9(3) . . ?
N1A C2A H2A 126.1 . . ?
C3A C2A H2A 126.1 . . ?
C2A C3A C4A 105.1(3) . . ?
C2A C3A H3A 127.5 . . ?
C4A C3A H3A 127.5 . . ?
N2A C4A C3A 111.2(3) . . ?
N2A C4A C5A 121.0(3) . . ?
C3A C4A C5A 127.7(3) . . ?
C9A C5A C6A 119.7(3) . . ?
C9A C5A C4A 121.2(3) . . ?
C6A C5A C4A 119.1(3) . . ?
C7A C6A C5A 119.6(3) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C8A C7A C6A 120.4(3) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C7A C8A C10A 120.9(3) . . ?
C7A C8A H8A 119.6 . . ?
C10A C8A H8A 119.6 . . ?
C5A C9A C10A 120.9(3) . . ?
C5A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
C9A C10A C8A 118.5(3) . . ?
C9A C10A C11A 119.8(3) . . ?
C8A C10A C11A 121.3(3) . . ?
C10A C11A S12A 111.9(2) . . ?
C10A C11A H11A 109.2 . . ?
S12A C11A H11A 109.2 . . ?
C10A C11A H11B 109.2 . . ?
S12A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
C11A S12A C13A 99.54(17) . . ?
C11A S12A Cu1 103.92(12) . 8_544 ?
C13A S12A Cu1 108.57(11) . 8_544 ?
C14 C13A S12A 117.8(2) . . ?
C14 C13A H13A 107.8 . . ?
S12A C13A H13A 107.8 . . ?
C14 C13A H13B 107.8 . . ?
S12A C13A H13B 107.8 . . ?
H13A C13A H13B 107.2 . . ?
C2B N1B N2B 111.6(3) . . ?
C2B N1B C1 123.0(3) . . ?
N2B N1B C1 125.5(3) . . ?
C4B N2B N1B 104.3(3) . . ?
C3B C2B N1B 107.1(3) . . ?
C3B C2B H2B 126.4 . . ?
N1B C2B H2B 126.4 . . ?
C2B C3B C4B 106.2(3) . . ?
C2B C3B H3B 126.9 . . ?
C4B C3B H3B 126.9 . . ?
N2B C4B C3B 110.8(3) . . ?
N2B C4B C5B 122.5(3) . . ?
C3B C4B C5B 126.7(3) . . ?
C6B C5B C9B 117.7(5) . . ?
C9B C5B C6E 119.1(9) . . ?
C6B C5B C4B 119.2(5) . . ?
C9B C5B C4B 122.7(3) . . ?
C6E C5B C4B 117.4(9) . . ?
C10B C9B C5B 122.4(4) . . ?
C10B C9B H9B 118.8 . . ?
C5B C9B H9B 118.8 . . ?
C9B C10B C8E 116.3(13) . . ?
C9B C10B C8B 118.3(6) . . ?
C9B C10B C11B 120.9(3) . . ?
C8E C10B C11B 121.8(13) . . ?
C8B C10B C11B 120.3(6) . . ?
C10B C11B S12B 110.3(3) . . ?
C10B C11B H11C 109.6 . . ?
S12B C11B H11C 109.6 . . ?
C10B C11B H11D 109.6 . . ?
S12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
C11B S12B C13B 97.90(18) . . ?
C16 C13B S12B 113.0(3) . . ?
C16 C13B H13C 109.0 . . ?
S12B C13B H13C 109.0 . . ?
C16 C13B H13D 109.0 . . ?
S12B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
C7B C6B C5B 120.7(7) . . ?
C7B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C8B C7B C6B 120.4(9) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C7B C8B C10B 120.3(10) . . ?
C7B C8B H8B 119.9 . . ?
C10B C8B H8B 119.9 . . ?
C7E C6E C5B 118.5(12) . . ?
C7E C6E H6E 120.8 . . ?
C5B C6E H6E 120.8 . . ?
C6E C7E C8E 121(2) . . ?
C6E C7E H7E 119.6 . . ?
C8E C7E H7E 119.6 . . ?
C7E C8E C10B 122(3) . . ?
C7E C8E H8E 119.1 . . ?
C10B C8E H8E 119.1 . . ?
C2C N1C N2C 111.9(3) . . ?
C2C N1C C1 124.5(3) . . ?
N2C N1C C1 123.3(3) . . ?
C4C N2C N1C 104.9(3) . . ?
C4C N2C Cu1 123.2(2) . . ?
N1C N2C Cu1 118.4(2) . . ?
N1C C2C C3C 106.6(3) . . ?
N1C C2C H2C 126.7 . . ?
C3C C2C H2C 126.7 . . ?
C2C C3C C4C 106.3(3) . . ?
C2C C3C H3C 126.8 . . ?
C4C C3C H3C 126.8 . . ?
N2C C4C C3C 110.2(3) . . ?
N2C C4C C5C 124.5(5) . . ?
C3C C4C C5C 125.2(5) . . ?
N2C C4C C5D 114.1(8) . . ?
C3C C4C C5D 134.9(8) . . ?
C6C C5C C9C 118.0(10) . . ?
C6C C5C C4C 123.4(8) . . ?
C9C C5C C4C 118.6(7) . . ?
C7C C6C C5C 121.0(9) . . ?
C7C C6C H6C 119.5 . . ?
C5C C6C H6C 119.5 . . ?
C6C C7C C8C 120.3(8) . . ?
C6C C7C H7C 119.8 . . ?
C8C C7C H7C 119.8 . . ?
C10C C8C C7C 120.2(8) . . ?
C10C C8C H8C 119.9 . . ?
C7C C8C H8C 119.9 . . ?
C10C C9C C5C 121.6(7) . . ?
C10C C9C H9C 119.2 . . ?
C5C C9C H9C 119.2 . . ?
C9C C10C C8C 118.7(7) . . ?
C9C C10C C11C 121.5(7) . . ?
C8C C10C C11C 119.8(8) . . ?
C10C C11C S12C 110.6(5) . . ?
C10C C11C H11E 109.5 . . ?
S12C C11C H11E 109.5 . . ?
C10C C11C H11F 109.5 . . ?
S12C C11C H11F 109.5 . . ?
H11E C11C H11F 108.1 . . ?
C11C S12C C13C 101.4(4) . . ?
C18 C13C S12C 111.0(6) . . ?
C18 C13C H13E 109.4 . . ?
S12C C13C H13E 109.4 . . ?
C18 C13C H13F 109.4 . . ?
S12C C13C H13F 109.4 . . ?
H13E C13C H13F 108.0 . . ?
C9D C5D C6D 121.1(17) . . ?
C9D C5D C4C 123.9(14) . . ?
C6D C5D C4C 115.0(14) . . ?
C5D C6D C7D 119.5(14) . . ?
C5D C6D H6D 120.2 . . ?
C7D C6D H6D 120.2 . . ?
C8D C7D C6D 117.7(12) . . ?
C8D C7D H7D 121.2 . . ?
C6D C7D H7D 121.2 . . ?
C10D C8D C7D 122.1(12) . . ?
C10D C8D H8D 119.0 . . ?
C7D C8D H8D 119.0 . . ?
C5D C9D C10D 121.0(14) . . ?
C5D C9D H9D 119.5 . . ?
C10D C9D H9D 119.5 . . ?
C8D C10D C9D 118.5(11) . . ?
C8D C10D C11D 122.0(10) . . ?
C9D C10D C11D 119.4(11) . . ?
C10D C11D S12D 106.6(7) . . ?
C10D C11D H11G 110.4 . . ?
S12D C11D H11G 110.4 . . ?
C10D C11D H11H 110.4 . . ?
S12D C11D H11H 110.4 . . ?
H11G C11D H11H 108.6 . . ?
C13D S12D C11D 102.6(6) . . ?
C18 C13D S12D 115.2(9) . . ?
C18 C13D H13G 108.5 . . ?
S12D C13D H13G 108.5 . . ?
C18 C13D H13H 108.5 . . ?
S12D C13D H13H 108.5 . . ?
H13G C13D H13H 107.5 . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 C13A 121.5(3) . . ?
C19 C14 C13A 119.4(3) . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C13B 119.1(3) . . ?
C15 C16 C13B 122.0(4) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 C13C 116.2(5) . . ?
C19 C18 C13C 124.8(6) . . ?
C17 C18 C13D 126.6(7) . . ?
C19 C18 C13D 114.4(7) . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
F3 P1 F1 88.56(19) . . ?
F3 P1 F6 90.71(19) . . ?
F1 P1 F6 90.95(16) . . ?
F3 P1 F4 179.49(19) . . ?
F1 P1 F4 91.43(19) . . ?
F6 P1 F4 88.78(18) . . ?
F3 P1 F2 90.95(18) . . ?
F1 P1 F2 178.70(19) . . ?
F6 P1 F2 90.25(15) . . ?
F4 P1 F2 89.07(16) . . ?
F3 P1 F5 91.28(16) . . ?
F1 P1 F5 90.86(15) . . ?
F6 P1 F5 177.35(16) . . ?
F4 P1 F5 89.24(14) . . ?
F2 P1 F5 87.95(14) . . ?
O100 C100 C101 121.2(13) . . ?
O100 C100 C102 123.2(13) . . ?
C101 C100 C102 115.3(12) . . ?
C100 C101 H20A 109.5 . . ?
C100 C101 H20B 109.5 . . ?
H20A C101 H20B 109.5 . . ?
C100 C101 H20C 109.5 . . ?
H20A C101 H20C 109.5 . . ?
H20B C101 H20C 109.5 . . ?
C100 C102 H20D 109.5 . . ?
C100 C102 H20E 109.5 . . ?
H20D C102 H20E 109.5 . . ?
C100 C102 H20F 109.5 . . ?
H20D C102 H20F 109.5 . . ?
H20E C102 H20F 109.5 . . ?
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 N2A 2.096(3) . ?
Cu1 N2C 2.099(3) . ?
Cu1 O1 2.143(2) . ?
Cu1 S12A 2.2268(9) 6 ?
O1 H11 0.97(3) . ?
O1 H12 0.96(3) . ?
C1 N1C 1.442(4) . ?
C1 N1A 1.450(4) . ?
C1 N1B 1.450(4) . ?
C1 H1 1.0000 . ?
N1A C2A 1.348(4) . ?
N1A N2A 1.369(4) . ?
N2A C4A 1.350(4) . ?
C2A C3A 1.366(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.402(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.466(5) . ?
C5A C9A 1.387(5) . ?
C5A C6A 1.405(5) . ?
C6A C7A 1.390(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.373(5) . ?
C7A H7A 0.9500 . ?
C8A C10A 1.405(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.397(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.502(5) . ?
C11A S12A 1.814(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
S12A C13A 1.833(3) . ?
S12A Cu1 2.2270(9) 8_544 ?
C13A C14 1.510(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
N1B C2B 1.363(4) . ?
N1B N2B 1.366(4) . ?
N2B C4B 1.345(4) . ?
C2B C3B 1.348(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.403(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.468(5) . ?
C5B C6B 1.398(8) . ?
C5B C9B 1.398(5) . ?
C5B C6E 1.399(10) . ?
C9B C10B 1.369(5) . ?
C9B H9B 0.9500 . ?
C10B C8E 1.40(4) . ?
C10B C8B 1.418(14) . ?
C10B C11B 1.521(5) . ?
C11B S12B 1.802(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
S12B C13B 1.818(4) . ?
C13B C16 1.511(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C6B C7B 1.389(10) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.369(10) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C6E C7E 1.379(10) . ?
C6E H6E 0.9500 . ?
C7E C8E 1.380(10) . ?
C7E H7E 0.9500 . ?
C8E H8E 0.9500 . ?
N1C C2C 1.354(4) . ?
N1C N2C 1.357(4) . ?
N2C C4C 1.345(5) . ?
C2C C3C 1.362(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.399(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.471(12) . ?
C4C C5D 1.48(2) . ?
C5C C6C 1.388(13) . ?
C5C C9C 1.401(13) . ?
C6C C7C 1.370(14) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.388(12) . ?
C7C H7C 0.9500 . ?
C8C C10C 1.388(11) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.385(12) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.526(11) . ?
C11C S12C 1.806(7) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
S12C C13C 1.807(10) . ?
C13C C18 1.447(11) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C5D C9D 1.36(2) . ?
C5D C6D 1.38(2) . ?
C6D C7D 1.42(2) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.403(19) . ?
C7D H7D 0.9500 . ?
C8D C10D 1.375(17) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.389(18) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.519(16) . ?
C11D S12D 1.816(11) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
S12D C13D 1.810(16) . ?
C13D C18 1.604(16) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14 C15 1.387(5) . ?
C14 C19 1.392(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(5) . ?
C19 H19 0.9500 . ?
P1 F3 1.559(3) . ?
P1 F1 1.569(3) . ?
P1 F6 1.590(3) . ?
P1 F4 1.596(3) . ?
P1 F2 1.605(3) . ?
P1 F5 1.607(2) . ?
O100 C100 1.183(16) . ?
C100 C101 1.485(18) . ?
C100 C102 1.538(19) . ?
C101 H20A 0.9800 . ?
C101 H20B 0.9800 . ?
C101 H20C 0.9800 . ?
C102 H20D 0.9800 . ?
C102 H20E 0.9800 . ?
C102 H20F 0.9800 . ?
