#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/19/7111939.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_7111939
loop_
_publ_author_name
'Istvan Kocsis'
'Dan Dumitrescu'
'Yves-Marie Legrand'
'Arie van der Lee'
'Ion Grosu'
'Mihail Barboiu'
_publ_section_title
;
 Self-sorting of dynamic metallosupramolecular libraries (DMLs) via
 metal-driven selection
;
_journal_name_full               Chem.Commun.
_journal_page_first              2621
_journal_paper_doi               10.1039/c3cc49673b
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C42 H48 Cu3 N12 O4, 6(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C48 H52 Cu3 F18 N12 O24 S6'
_chemical_formula_weight         1906.09
_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   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                111.257(3)
_cell_angle_beta                 105.181(3)
_cell_angle_gamma                103.697(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4851(4)
_cell_length_b                   12.9394(3)
_cell_length_c                   13.0853(5)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    175
_cell_measurement_theta_max      29.0780
_cell_measurement_theta_min      1.8120
_cell_volume                     1767.31(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details
;
  1 omega   22.00   50.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -99.0000   60.0000 28

  2 omega  -25.00    7.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -99.0000   60.0000 32

  3 omega   41.00   86.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000   90.0000 45

  4 omega  -56.00   37.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -19.0000   60.0000 93

  5 omega   -3.00   85.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892   38.0000 -120.0000 88

  6 omega   52.00   86.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000   30.0000 34

  7 omega  -11.00   23.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000   60.0000 34

  8 omega  -21.00    5.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000 -120.0000 26

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0596868000
_diffrn_orient_matrix_UB_12      -0.0345785000
_diffrn_orient_matrix_UB_13      -0.0412366000
_diffrn_orient_matrix_UB_21      0.0060138000
_diffrn_orient_matrix_UB_22      0.0354817000
_diffrn_orient_matrix_UB_23      -0.0301835000
_diffrn_orient_matrix_UB_31      0.0203007000
_diffrn_orient_matrix_UB_32      -0.0393669000
_diffrn_orient_matrix_UB_33      -0.0368328000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15005
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_min         1.809
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             961
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0008202
_refine_ls_shift/su_mean         0.0000219
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 9.15 -4.17 6.63 0.473 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0494
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6523
_reflns_number_total             8031
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.84
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0494
_oxford_refine_ls_scale          1.857(3)
_oxford_reflns_number_all        8031
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c3cc49673b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Iterative' changed to
'iterative' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7111939
_cell_oxdiff_length_a            12.4851(4)
_cell_oxdiff_length_b            12.9394(3)
_cell_oxdiff_length_c            13.0853(5)
_cell_oxdiff_angle_alpha         111.257(3)
_cell_oxdiff_angle_beta          105.181(3)
_cell_oxdiff_angle_gamma         103.697(3)
_cell_oxdiff_volume              1767.31(10)
_montpellier_reflns_maxres       1.00
_montpellier_reflns_completeness_maxres 88.00
_montpellier_reflns_redundancy_maxres 1.63
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE O   (   2,X'S) H   (  22,X'S) H   (  25,X'S) 
RIDE C   (   4,X'S) H   (  14,X'S) 
RIDE C   (   8,X'S) H   (   5,X'S) 
RIDE C   (  10,X'S) H   (  13,X'S) H   (  18,X'S) 
RIDE C   (  12,X'S) H   (  12,X'S) 
RIDE O   (  15,X'S) H   (  16,X'S) H   (  19,X'S) 
RIDE C   (  18,X'S) H   (  33,X'S) H   (  34,X'S) H   (  37,X'S) 
RIDE C   (  19,X'S) H   (   3,X'S) 
RIDE C   (  20,X'S) H   (   4,X'S) 
RIDE C   (  21,X'S) H   (   2,X'S) 
RIDE C   (  22,X'S) H   (   8,X'S) 
RIDE C   (  23,X'S) H   (  15,X'S) 
RIDE C   (  24,X'S) H   (  17,X'S) 
RIDE C   (  25,X'S) H   (   1,X'S) H   (   6,X'S) 
RIDE C   (  27,X'S) H   (   9,X'S) 
RIDE C   (  29,X'S) H   (  10,X'S) 
RIDE C   (  30,X'S) H   (  11,X'S) 
RIDE C   (  31,X'S) H   (  21,X'S) 
RIDE O   (  56,X'S) H   (  31,X'S) H   (  32,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Cu1 Cu 0.76419(3) 0.07028(3) 0.20150(3) 0.0198 1.0000 Uani .
O2 O 0.6420(2) -0.0952(2) 0.1897(2) 0.0308 1.0000 Uani .
N3 N 0.7673(2) -0.0283(2) 0.0361(2) 0.0200 1.0000 Uani .
C4 C 0.8558(2) -0.0628(3) 0.0452(3) 0.0226 1.0000 Uani .
C5 C 0.9397(2) -0.0255(3) 0.1659(3) 0.0209 1.0000 Uani .
N6 N 0.9075(2) 0.0386(2) 0.2495(2) 0.0194 1.0000 Uani .
C7 C 0.9738(2) 0.0854(3) 0.3638(3) 0.0213 1.0000 Uani .
C8 C 0.9195(3) 0.1509(3) 0.4399(3) 0.0240 1.0000 Uani .
N9 N 0.8222(2) 0.1598(2) 0.3862(2) 0.0215 1.0000 Uani .
C10 C 0.7603(3) 0.2148(3) 0.4594(3) 0.0259 1.0000 Uani .
C11 C 0.7485(3) 0.3253(3) 0.4511(2) 0.0228 1.0000 Uani .
C12 C 0.6536(2) 0.3567(3) 0.4694(3) 0.0216 1.0000 Uani .
N13 N 0.6389(2) 0.4566(2) 0.4694(2) 0.0217 1.0000 Uani .
Cu14 Cu 0.5000 0.5000 0.5000 0.0201 1.0000 Uani S
O15 O 0.38827(18) 0.33116(19) 0.38450(19) 0.0266 1.0000 Uani .
N16 N 0.4662(3) 0.5469(3) 0.3369(3) 0.0330 1.0000 Uani .
C17 C 0.4563(3) 0.5428(3) 0.2467(3) 0.0298 1.0000 Uani .
C18 C 0.4439(3) 0.5365(4) 0.1308(3) 0.0382 1.0000 Uani .
C19 C 0.7194(3) 0.5275(3) 0.4491(3) 0.0260 1.0000 Uani .
C20 C 0.8165(3) 0.5027(3) 0.4314(3) 0.0283 1.0000 Uani .
C21 C 0.8324(3) 0.4017(3) 0.4327(3) 0.0261 1.0000 Uani .
C22 C 1.0809(3) 0.0694(3) 0.4020(3) 0.0266 1.0000 Uani .
C23 C 1.1151(3) 0.0017(3) 0.3159(3) 0.0302 1.0000 Uani .
C24 C 1.0444(3) -0.0468(3) 0.1961(3) 0.0261 1.0000 Uani .
C25 C 0.6875(3) -0.0566(3) -0.0830(3) 0.0248 1.0000 Uani .
C26 C 0.5597(2) -0.1252(3) -0.1082(2) 0.0207 1.0000 Uani .
C27 C 0.4725(2) -0.0794(3) -0.1344(2) 0.0195 1.0000 Uani .
N28 N 0.3574(2) -0.1362(2) -0.1559(2) 0.0193 1.0000 Uani .
C29 C 0.3272(3) -0.2398(3) -0.1514(3) 0.0271 1.0000 Uani .
C30 C 0.4092(3) -0.2924(3) -0.1285(3) 0.0347 1.0000 Uani .
C31 C 0.5265(3) -0.2341(3) -0.1064(3) 0.0301 1.0000 Uani .
S32 S 1.03988(6) 0.27002(7) 0.19492(6) 0.0230 1.0000 Uani .
O33 O 0.9589(3) 0.2915(3) 0.2529(3) 0.0472 1.0000 Uani .
O34 O 0.9830(2) 0.1765(2) 0.0756(2) 0.0401 1.0000 Uani .
O35 O 1.1467(2) 0.2652(3) 0.2646(3) 0.0510 1.0000 Uani .
C36 C 1.0946(3) 0.4030(3) 0.1753(3) 0.0370 1.0000 Uani .
F37 F 1.1456(3) 0.5000(2) 0.2787(2) 0.0683 1.0000 Uani .
F38 F 1.1747(2) 0.3929(2) 0.1262(3) 0.0593 1.0000 Uani .
F39 F 1.0078(2) 0.4157(2) 0.1050(2) 0.0535 1.0000 Uani .
S40 S 0.41079(8) -0.12021(8) 0.31424(8) 0.0303 1.0000 Uani .
O41 O 0.3682(3) -0.1155(3) 0.4062(3) 0.0481 1.0000 Uani .
O42 O 0.4279(3) -0.0167(2) 0.2932(2) 0.0430 1.0000 Uani .
O43 O 0.5073(2) -0.1642(3) 0.3149(3) 0.0441 1.0000 Uani .
C44 C 0.2871(3) -0.2358(3) 0.1777(4) 0.0407 1.0000 Uani .
F45 F 0.1936(2) -0.2049(3) 0.1598(3) 0.0735 1.0000 Uani .
F46 F 0.2563(3) -0.3383(2) 0.1833(3) 0.0635 1.0000 Uani .
F47 F 0.3185(3) -0.2531(2) 0.0855(2) 0.0611 1.0000 Uani .
S48 S 0.79156(8) 0.70522(8) 0.22780(8) 0.0323 1.0000 Uani .
O49 O 0.7232(3) 0.6328(4) 0.2650(4) 0.0791 1.0000 Uani .
O50 O 0.7245(3) 0.7153(2) 0.1264(2) 0.0438 1.0000 Uani .
O51 O 0.8793(3) 0.8171(3) 0.3217(2) 0.0512 1.0000 Uani .
C52 C 0.8805(3) 0.6220(3) 0.1753(3) 0.0412 1.0000 Uani .
F53 F 0.9520(2) 0.6125(3) 0.2643(2) 0.0639 1.0000 Uani .
F54 F 0.8133(3) 0.5143(2) 0.0905(3) 0.0818 1.0000 Uani .
F55 F 0.9483(3) 0.6736(3) 0.1333(3) 0.0774 1.0000 Uani .
O56 O 0.3943(2) 0.1717(2) 0.4636(3) 0.0449 1.0000 Uani .
H1 H 0.6917 0.0160 -0.0872 0.0297 1.0000 Uiso R
H2 H 0.8980 0.3849 0.4207 0.0304 1.0000 Uiso R
H3 H 0.7078 0.5961 0.4454 0.0305 1.0000 Uiso R
H4 H 0.8682 0.5528 0.4162 0.0343 1.0000 Uiso R
H5 H 0.9339 0.1633 0.5213 0.0299 1.0000 Uiso R
H6 H 0.7128 -0.1027 -0.1413 0.0301 1.0000 Uiso R
H8 H 1.1274 0.1021 0.4824 0.0320 1.0000 Uiso R
H9 H 0.4917 -0.0070 -0.1382 0.0229 1.0000 Uiso R
H10 H 0.2481 -0.2783 -0.1642 0.0322 1.0000 Uiso R
H11 H 0.3850 -0.3653 -0.1271 0.0407 1.0000 Uiso R
H12 H 0.5981 0.3075 0.4838 0.0258 1.0000 Uiso R
H13 H 0.6808 0.1561 0.4289 0.0312 1.0000 Uiso R
H14 H 0.8549 -0.1136 -0.0301 0.0278 1.0000 Uiso R
H15 H 1.1858 -0.0093 0.3384 0.0361 1.0000 Uiso R
H16 H 0.3880 0.2773 0.4031 0.0402 1.0000 Uiso R
H17 H 1.0662 -0.0935 0.1360 0.0317 1.0000 Uiso R
H18 H 0.8019 0.2350 0.5426 0.0314 1.0000 Uiso R
H19 H 0.3185 0.3164 0.3497 0.0400 1.0000 Uiso R
H21 H 0.5838 -0.2669 -0.0901 0.0362 1.0000 Uiso R
H22 H 0.6102 -0.1036 0.2349 0.0460 1.0000 Uiso R
H25 H 0.6568 -0.1546 0.1640 0.0461 1.0000 Uiso R
H31 H 0.4144 0.1208 0.4242 0.0668 1.0000 Uiso R
H32 H 0.4022 0.1680 0.5263 0.0670 1.0000 Uiso R
H33 H 0.3658 0.4864 0.0767 0.0591 1.0000 Uiso R
H34 H 0.4600 0.6140 0.1370 0.0584 1.0000 Uiso R
H37 H 0.4992 0.5052 0.1085 0.0587 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.73 2.1 13.76 0.085 91.5 91.50
1 1.73 1.37 1.7 6.56 0.174 90.4 90.93
2 1.37 1.19 1.6 4.83 0.205 88.9 90.25
3 1.19 1.08 1.5 3.44 0.322 85.2 88.93
4 1.08 1.00 1.4 2.53 0.355 84.4 88.00
5 1.00 0.93 1.3 1.96 0.340 80.7 86.69
6 0.93 0.88 1.2 1.67 0.288 79.6 85.61
7 0.88 0.84 1.1 1.45 0.400 75.9 84.26
8 0.84 0.80 1.1 1.27 0.448 71.5 82.62
9 0.80 0.63 1.1 1.05 0.558 8.8 45.02
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N28 2_655 Cu1 O2 . 97.73(9) yes
N28 2_655 Cu1 N3 . 100.94(9) yes
O2 . Cu1 N3 . 90.62(9) yes
N28 2_655 Cu1 C4 . 124.96(9) yes
O2 . Cu1 C4 . 92.15(8) yes
N3 . Cu1 C4 . 24.63(9) yes
N28 2_655 Cu1 C5 . 153.00(9) yes
O2 . Cu1 C5 . 94.38(8) yes
N3 . Cu1 C5 . 54.75(9) yes
C4 . Cu1 C5 . 30.13(8) yes
N28 2_655 Cu1 N6 . 166.94(10) yes
O2 . Cu1 N6 . 95.33(9) yes
N3 . Cu1 N6 . 79.23(10) yes
C4 . Cu1 N6 . 54.62(9) yes
C5 . Cu1 N6 . 24.49(9) yes
N28 2_655 Cu1 C7 . 151.59(9) yes
O2 . Cu1 C7 . 96.60(8) yes
N3 . Cu1 C7 . 103.32(9) yes
C4 . Cu1 C7 . 78.72(8) yes
C5 . Cu1 C7 . 48.60(8) yes
N28 2_655 Cu1 C8 . 123.84(9) yes
O2 . Cu1 C8 . 94.57(9) yes
N3 . Cu1 C8 . 133.56(9) yes
C4 . Cu1 C8 . 108.96(8) yes
C5 . Cu1 C8 . 78.83(8) yes
N28 2_655 Cu1 N9 . 99.86(9) yes
O2 . Cu1 N9 . 92.91(9) yes
N3 . Cu1 N9 . 158.23(9) yes
C4 . Cu1 N9 . 133.66(9) yes
C5 . Cu1 N9 . 103.54(9) yes
N6 . Cu1 C7 . 24.14(9) yes
N6 . Cu1 C8 . 54.35(9) yes
C7 . Cu1 C8 . 30.24(8) yes
N6 . Cu1 N9 . 79.05(10) yes
C7 . Cu1 N9 . 54.94(9) yes
C8 . Cu1 N9 . 24.71(9) yes
Cu1 . O2 H22 . 130.0 no
Cu1 . O2 H25 . 116.3 no
H22 . O2 H25 . 104.8 no
Cu1 . N3 C4 . 112.44(19) yes
Cu1 . N3 C25 . 129.29(18) yes
C4 . N3 C25 . 118.2(2) yes
N3 . C4 Cu1 . 42.93(14) yes
N3 . C4 C5 . 117.1(3) yes
Cu1 . C4 C5 . 74.22(15) yes
N3 . C4 H14 . 113.3 no
Cu1 . C4 H14 . 156.0 no
C5 . C4 H14 . 129.5 no
C4 . C5 Cu1 . 75.65(15) yes
C4 . C5 N6 . 112.4(2) yes
Cu1 . C5 N6 . 36.78(13) yes
C4 . C5 C24 . 126.7(3) yes
Cu1 . C5 C24 . 157.6(2) yes
N6 . C5 C24 . 120.9(3) yes
C5 . N6 Cu1 . 118.74(19) yes
C5 . N6 C7 . 121.9(2) yes
Cu1 . N6 C7 . 119.27(19) yes
N6 . C7 Cu1 . 36.59(13) yes
N6 . C7 C8 . 112.4(2) yes
Cu1 . C7 C8 . 75.87(16) yes
N6 . C7 C22 . 121.1(3) yes
Cu1 . C7 C22 . 157.5(2) yes
C8 . C7 C22 . 126.6(3) yes
C7 . C8 Cu1 . 73.89(16) yes
C7 . C8 N9 . 116.5(3) yes
Cu1 . C8 N9 . 42.67(14) yes
C7 . C8 H5 . 124.6 no
Cu1 . C8 H5 . 151.7 no
N9 . C8 H5 . 115.4 no
C8 . N9 Cu1 . 112.62(19) yes
C8 . N9 C10 . 117.5(3) yes
Cu1 . N9 C10 . 129.28(19) yes
N9 . C10 C11 . 112.7(2) yes
N9 . C10 H13 . 106.6 no
C11 . C10 H13 . 108.1 no
N9 . C10 H18 . 110.6 no
C11 . C10 H18 . 109.1 no
H13 . C10 H18 . 109.7 no
C10 . C11 C12 . 118.9(3) yes
C10 . C11 C21 . 123.1(3) yes
C12 . C11 C21 . 117.9(3) yes
C11 . C12 N13 . 123.1(3) yes
C11 . C12 H12 . 118.8 no
N13 . C12 H12 . 118.0 no
C12 . N13 Cu14 . 121.45(19) yes
C12 . N13 C19 . 117.8(2) yes
Cu14 . N13 C19 . 120.7(2) yes
N16 2_666 Cu14 N13 2_666 89.34(10) yes
N16 2_666 Cu14 N13 . 90.66(10) yes
N13 2_666 Cu14 N13 . 179.994 yes
N16 2_666 Cu14 O15 2_666 88.02(10) yes
N13 2_666 Cu14 O15 2_666 89.46(9) yes
N13 . Cu14 O15 2_666 90.54(9) yes
N16 2_666 Cu14 O15 . 91.98(10) yes
N13 2_666 Cu14 O15 . 90.54(9) yes
N13 . Cu14 O15 . 89.46(9) yes
O15 2_666 Cu14 O15 . 179.994 yes
N16 2_666 Cu14 N16 . 179.995 yes
N13 2_666 Cu14 N16 . 90.66(10) yes
N13 . Cu14 N16 . 89.34(10) yes
O15 2_666 Cu14 N16 . 91.98(10) yes
O15 . Cu14 N16 . 88.02(10) yes
Cu14 . O15 H16 . 120.1 no
Cu14 . O15 H19 . 120.6 no
H16 . O15 H19 . 104.2 no
Cu14 . N16 C17 . 161.9(3) yes
N16 . C17 C18 . 179.4(4) yes
C17 . C18 H33 . 108.9 no
C17 . C18 H34 . 108.8 no
H33 . C18 H34 . 110.4 no
C17 . C18 H37 . 107.0 no
H33 . C18 H37 . 110.7 no
H34 . C18 H37 . 111.0 no
N13 . C19 C20 . 122.3(3) yes
N13 . C19 H3 . 118.3 no
C20 . C19 H3 . 119.3 no
C19 . C20 C21 . 120.0(3) yes
C19 . C20 H4 . 119.2 no
C21 . C20 H4 . 120.7 no
C11 . C21 C20 . 118.8(3) yes
C11 . C21 H2 . 121.2 no
C20 . C21 H2 . 120.0 no
C7 . C22 C23 . 117.7(3) yes
C7 . C22 H8 . 121.0 no
C23 . C22 H8 . 121.3 no
C22 . C23 C24 . 120.5(3) yes
C22 . C23 H15 . 119.6 no
C24 . C23 H15 . 119.9 no
C23 . C24 C5 . 117.9(3) yes
C23 . C24 H17 . 121.7 no
C5 . C24 H17 . 120.4 no
N3 . C25 C26 . 111.2(2) yes
N3 . C25 H1 . 108.6 no
C26 . C25 H1 . 108.6 no
N3 . C25 H6 . 109.4 no
C26 . C25 H6 . 109.7 no
H1 . C25 H6 . 109.3 no
C25 . C26 C27 . 120.0(3) yes
C25 . C26 C31 . 121.7(3) yes
C27 . C26 C31 . 118.3(3) yes
C26 . C27 N28 . 122.4(3) yes
C26 . C27 H9 . 120.4 no
N28 . C27 H9 . 117.3 no
C27 . N28 Cu1 2_655 120.21(19) yes
C27 . N28 C29 . 118.7(2) yes
Cu1 2_655 N28 C29 . 121.0(2) yes
N28 . C29 C30 . 122.2(3) yes
N28 . C29 H10 . 118.9 no
C30 . C29 H10 . 118.9 no
C29 . C30 C31 . 118.9(3) yes
C29 . C30 H11 . 120.1 no
C31 . C30 H11 . 120.9 no
C26 . C31 C30 . 119.5(3) yes
C26 . C31 H21 . 119.6 no
C30 . C31 H21 . 120.9 no
O33 . S32 O34 . 113.80(17) yes
O33 . S32 O35 . 115.14(19) yes
O34 . S32 O35 . 114.28(19) yes
O33 . S32 C36 . 105.27(18) yes
O34 . S32 C36 . 102.97(16) yes
O35 . S32 C36 . 103.50(16) yes
S32 . C36 F37 . 110.8(3) yes
S32 . C36 F38 . 109.4(3) yes
F37 . C36 F38 . 108.7(3) yes
S32 . C36 F39 . 111.4(3) yes
F37 . C36 F39 . 108.7(3) yes
F38 . C36 F39 . 107.8(3) yes
O41 . S40 O42 . 115.43(18) yes
O41 . S40 O43 . 115.36(18) yes
O42 . S40 O43 . 113.56(17) yes
O41 . S40 C44 . 104.59(19) yes
O42 . S40 C44 . 102.48(18) yes
O43 . S40 C44 . 103.16(17) yes
S40 . C44 F45 . 110.7(3) yes
S40 . C44 F46 . 110.7(3) yes
F45 . C44 F46 . 108.5(3) yes
S40 . C44 F47 . 110.2(3) yes
F45 . C44 F47 . 108.5(4) yes
F46 . C44 F47 . 108.0(3) yes
O49 . S48 O50 . 115.4(2) yes
O49 . S48 O51 . 115.0(2) yes
O50 . S48 O51 . 113.27(17) yes
O49 . S48 C52 . 103.1(2) yes
O50 . S48 C52 . 104.56(17) yes
O51 . S48 C52 . 103.50(17) yes
S48 . C52 F53 . 110.0(3) yes
S48 . C52 F54 . 111.6(3) yes
F53 . C52 F54 . 108.2(3) yes
S48 . C52 F55 . 112.4(3) yes
F53 . C52 F55 . 107.3(3) yes
F54 . C52 F55 . 107.1(4) yes
H31 . O56 H32 . 107.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N28 2_655 1.974(2) yes
Cu1 O2 . 2.242(2) yes
Cu1 N3 . 2.093(2) yes
Cu1 C4 . 2.840(3) yes
Cu1 C5 . 2.821(3) yes
Cu1 N6 . 1.926(2) yes
Cu1 C7 . 2.818(3) yes
Cu1 C8 . 2.845(3) yes
Cu1 N9 . 2.089(2) yes
O2 H22 . 0.818 no
O2 H25 . 0.807 no
N3 C4 . 1.280(4) yes
N3 C25 . 1.468(4) yes
C4 C5 . 1.471(4) yes
C4 H14 . 0.961 no
C5 N6 . 1.333(4) yes
C5 C24 . 1.386(4) yes
N6 C7 . 1.321(4) yes
C7 C8 . 1.478(4) yes
C7 C22 . 1.392(4) yes
C8 N9 . 1.288(4) yes
C8 H5 . 0.977 no
N9 C10 . 1.474(4) yes
C10 C11 . 1.510(4) yes
C10 H13 . 0.968 no
C10 H18 . 0.978 no
C11 C12 . 1.390(4) yes
C11 C21 . 1.396(4) yes
C12 N13 . 1.348(4) yes
C12 H12 . 0.933 no
N13 Cu14 . 2.036(2) yes
N13 C19 . 1.343(4) yes
Cu14 N16 2_666 2.386(3) yes
Cu14 O15 2_666 2.015(2) yes
Cu14 O15 . 2.015(2) yes
Cu14 N16 . 2.386(3) yes
O15 H16 . 0.816 no
O15 H19 . 0.808 no
N16 C17 . 1.134(4) yes
C17 C18 . 1.453(5) yes
C18 H33 . 0.938 no
C18 H34 . 0.943 no
C18 H37 . 0.938 no
C19 C20 . 1.379(4) yes
C19 H3 . 0.948 no
C20 C21 . 1.372(5) yes
C20 H4 . 0.916 no
C21 H2 . 0.932 no
C22 C23 . 1.391(4) yes
C22 H8 . 0.929 no
C23 C24 . 1.389(4) yes
C23 H15 . 0.917 no
C24 H17 . 0.949 no
C25 C26 . 1.510(4) yes
C25 H1 . 0.950 no
C25 H6 . 0.961 no
C26 C27 . 1.383(4) yes
C26 C31 . 1.383(4) yes
C27 N28 . 1.349(4) yes
C27 H9 . 0.934 no
N28 C29 . 1.331(4) yes
C29 C30 . 1.385(4) yes
C29 H10 . 0.934 no
C30 C31 . 1.377(5) yes
C30 H11 . 0.929 no
C31 H21 . 0.931 no
S32 O33 . 1.435(2) yes
S32 O34 . 1.431(2) yes
S32 O35 . 1.434(2) yes
S32 C36 . 1.829(4) yes
C36 F37 . 1.323(4) yes
C36 F38 . 1.329(5) yes
C36 F39 . 1.312(4) yes
S40 O41 . 1.425(3) yes
S40 O42 . 1.441(3) yes
S40 O43 . 1.449(3) yes
S40 C44 . 1.827(4) yes
C44 F45 . 1.313(4) yes
C44 F46 . 1.325(5) yes
C44 F47 . 1.325(5) yes
S48 O49 . 1.419(3) yes
S48 O50 . 1.440(3) yes
S48 O51 . 1.435(3) yes
S48 C52 . 1.815(4) yes
C52 F53 . 1.334(5) yes
C52 F54 . 1.309(5) yes
C52 F55 . 1.306(5) yes
O56 H31 . 0.814 no
O56 H32 . 0.822 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C21 H2 O33 . 139.22(10) 0.932 2.498 3.262(5) yes
C8 H5 O51 2_766 129.29(10) 0.977 2.561 3.268(5) yes
C22 H8 O51 2_766 142.87(10) 0.929 2.425 3.215(5) yes
C27 H9 O2 2_655 128.70(8) 0.934 2.468 3.138(5) yes
C27 H9 O42 2_655 120.78(9) 0.934 2.566 3.148(5) yes
C29 H10 O33 2_655 143.28(10) 0.934 2.476 3.272(5) yes
C4 H14 O34 2_755 128.83(9) 0.961 2.485 3.177(5) yes
O15 H16 O56 . 172.83(11) 0.816 1.817 2.629(5) yes
C24 H17 O34 2_755 141.57(9) 0.949 2.417 3.215(5) yes
O15 H19 O35 1_455 174.36(10) 0.808 1.955 2.760(5) yes
O2 H22 O43 . 166.28(11) 0.818 2.045 2.846(5) yes
O2 H25 O50 1_545 168.96(10) 0.807 2.019 2.815(5) yes
O56 H31 O42 . 166.32(11) 0.814 2.053 2.850(5) yes
O56 H32 O43 2_656 156.18(11) 0.822 2.113 2.885(5) yes
