#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104999.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_7104999
loop_
_publ_author_name
'Darbost, Ulrich'
'Penin, Vanessa'
'Jeanneau, Erwann'
'Félix, Caroline'
'Vocanson, Francis'
'Bucher, Christophe'
'Royal, Guy'
'Bonnamour, Isabelle'
_publ_section_title
;
 A calixarene-based copper-centered redox switch as a data storage
 prototype.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6774
_journal_page_last               6776
_journal_paper_doi               10.1039/b907207a
_journal_year                    2009
_chemical_formula_moiety
;
C80 H96 Cu N6 O7, C4 H10 O, 5(C2 H3 N), 2(Cl O4)
;
_chemical_formula_sum            'C94 H121 Cl2 Cu N11 O16'
_chemical_formula_weight         1795.51
_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_date             09-06-11
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90.6330(10)
_cell_angle_beta                 93.9510(10)
_cell_angle_gamma                112.043(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4073(2)
_cell_length_b                   15.2526(3)
_cell_length_c                   29.7017(8)
_cell_measurement_reflns_used    18932
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.802
_cell_volume                     4774.88(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21916
_diffrn_reflns_theta_full        25.163
_diffrn_reflns_theta_max         28.595
_diffrn_reflns_theta_min         0.688
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         21855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0020805
_refine_ls_shift/su_mean         0.1016581
_refine_ls_structure_factor_coef Fsqd
_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:
112. 171. 85.1 22.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2760
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2760
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                12327
_reflns_number_total             21916
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1185
_oxford_refine_ls_scale          0.6669(18)
_oxford_reflns_number_all        21855
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            b907207a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_original_formula_sum        'C94 H121 Cl2 Cu1 N11 O16'
_cod_database_code               7104999
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cu1 Cu 0.24652(4) 0.22228(3) 0.386044(15) 0.0394 1.0000 Uani . . . . . . .
O2 O 0.1960(3) 0.28481(19) 0.33423(9) 0.0419 1.0000 Uani . . . . . . .
O5 O 0.4610(3) 0.3430(2) 0.38330(12) 0.0569 1.0000 Uani . . . . . . .
C6 C 0.5721(5) 0.3369(5) 0.3638(2) 0.0689 1.0000 Uani . . . . . . .
C7 C 0.5368(6) 0.3114(5) 0.3099(2) 0.0797 1.0000 Uani . . . . . . .
C8 C 0.5395(6) 0.3841(6) 0.2814(2) 0.0895 1.0000 Uani . . . . . . .
C9 C 0.4294(4) 0.4114(4) 0.27802(16) 0.0578 1.0000 Uani . . . . . . .
O10 O 0.3169(3) 0.3404(2) 0.25470(9) 0.0453 1.0000 Uani . . . . . . .
C11 C 0.3189(3) 0.3411(3) 0.20765(13) 0.0416 1.0000 Uani . . . . . . .
C12 C 0.2995(3) 0.4148(3) 0.18395(14) 0.0421 1.0000 Uani . . . . . . .
C13 C 0.2515(4) 0.4833(3) 0.20672(15) 0.0448 1.0000 Uani . . . . . . .
C14 C 0.1172(4) 0.4675(3) 0.18844(14) 0.0454 1.0000 Uani . . . . . . .
C15 C 0.0103(4) 0.4065(3) 0.20848(13) 0.0423 1.0000 Uani . . . . . . .
O16 O 0.0282(3) 0.36040(19) 0.24715(9) 0.0438 1.0000 Uani . . . . . . .
C17 C 0.0032(4) 0.4000(3) 0.28811(14) 0.0456 1.0000 Uani . . . . . . .
C18 C 0.1179(4) 0.4796(3) 0.30761(14) 0.0449 1.0000 Uani . . . . . . .
N19 N 0.1480(4) 0.5729(2) 0.29908(12) 0.0488 1.0000 Uani . . . . . . .
C20 C 0.2651(4) 0.6223(3) 0.32132(16) 0.0523 1.0000 Uani . . . . . . .
C21 C 0.3027(4) 0.5571(3) 0.34202(15) 0.0501 1.0000 Uani . . . . . . .
N22 N 0.2107(3) 0.4679(2) 0.33387(12) 0.0457 1.0000 Uani . . . . . . .
H211 H 0.3788 0.5697 0.3592 0.0608 1.0000 Uiso R . . . . . .
H201 H 0.3087 0.6878 0.3213 0.0633 1.0000 Uiso R . . . . . .
C26 C 0.0712(5) 0.6158(3) 0.27249(18) 0.0598 1.0000 Uani . . . . . . .
H263 H 0.0660 0.6681 0.2899 0.0909 1.0000 Uiso R . . . . . .
H262 H -0.0123 0.5701 0.2652 0.0914 1.0000 Uiso R . . . . . .
H261 H 0.1096 0.6386 0.2448 0.0912 1.0000 Uiso R . . . . . .
H171 H -0.0660 0.4215 0.2819 0.0549 1.0000 Uiso R . . . . . .
H172 H -0.0215 0.3504 0.3100 0.0542 1.0000 Uiso R . . . . . .
C32 C -0.1131(4) 0.3886(3) 0.18968(14) 0.0430 1.0000 Uani . . . . . . .
C33 C -0.2285(4) 0.3153(3) 0.20867(14) 0.0448 1.0000 Uani . . . . . . .
C34 C -0.2502(4) 0.2164(3) 0.18999(13) 0.0415 1.0000 Uani . . . . . . .
C35 C -0.2122(3) 0.1529(3) 0.21509(13) 0.0409 1.0000 Uani . . . . . . .
O36 O -0.1725(3) 0.1745(2) 0.26084(9) 0.0431 1.0000 Uani . . . . . . .
C37 C -0.2705(4) 0.1263(3) 0.29005(13) 0.0436 1.0000 Uani . . . . . . .
C38 C -0.2354(4) 0.1766(3) 0.33609(13) 0.0458 1.0000 Uani . . . . . . .
C39 C -0.1055(4) 0.1849(3) 0.35796(13) 0.0435 1.0000 Uani . . . . . . .
C40 C -0.1095(4) 0.0938(3) 0.37784(14) 0.0440 1.0000 Uani . . . . . . .
O41 O 0.0196(2) 0.10828(19) 0.39664(9) 0.0421 1.0000 Uani . . . . . . .
C42 C 0.0325(4) 0.0360(3) 0.42084(13) 0.0430 1.0000 Uani . . . . . . .
C43 C 0.1527(4) 0.0584(3) 0.44562(13) 0.0418 1.0000 Uani . . . . . . .
N44 N 0.2480(3) 0.1451(3) 0.44069(11) 0.0448 1.0000 Uani . . . . . . .
C45 C 0.3563(4) 0.1686(4) 0.46707(15) 0.0537 1.0000 Uani . . . . . . .
C46 C 0.3779(5) 0.1084(4) 0.49910(17) 0.0640 1.0000 Uani . . . . . . .
C47 C 0.2867(5) 0.0203(4) 0.50264(16) 0.0597 1.0000 Uani . . . . . . .
C48 C 0.1702(4) -0.0080(3) 0.47586(15) 0.0511 1.0000 Uani . . . . . . .
C49 C 0.0717(5) -0.0975(3) 0.47823(17) 0.0568 1.0000 Uani . . . . . . .
C50 C -0.0394(5) -0.1183(3) 0.45239(17) 0.0564 1.0000 Uani . . . . . . .
C51 C -0.0614(4) -0.0516(3) 0.42371(15) 0.0498 1.0000 Uani . . . . . . .
H511 H -0.1391 -0.0672 0.4074 0.0598 1.0000 Uiso R . . . . . .
H501 H -0.1028 -0.1778 0.4536 0.0683 1.0000 Uiso R . . . . . .
H491 H 0.0832 -0.1418 0.4971 0.0680 1.0000 Uiso R . . . . . .
H471 H 0.3013 -0.0213 0.5228 0.0719 1.0000 Uiso R . . . . . .
H461 H 0.4545 0.1287 0.5170 0.0767 1.0000 Uiso R . . . . . .
H451 H 0.4200 0.2282 0.4638 0.0650 1.0000 Uiso R . . . . . .
H401 H -0.1664 0.0775 0.4017 0.0528 1.0000 Uiso R . . . . . .
H402 H -0.1363 0.0442 0.3537 0.0524 1.0000 Uiso R . . . . . .
H391 H -0.0805 0.2331 0.3825 0.0518 1.0000 Uiso R . . . . . .
H392 H -0.0445 0.2023 0.3350 0.0520 1.0000 Uiso R . . . . . .
H381 H -0.2990 0.1408 0.3559 0.0547 1.0000 Uiso R . . . . . .
H382 H -0.2362 0.2391 0.3334 0.0550 1.0000 Uiso R . . . . . .
H372 H -0.3509 0.1271 0.2778 0.0518 1.0000 Uiso R . . . . . .
H371 H -0.2751 0.0624 0.2926 0.0516 1.0000 Uiso R . . . . . .
C66 C -0.2133(3) 0.0696(3) 0.19494(13) 0.0403 1.0000 Uani . . . . . . .
C67 C -0.1495(4) 0.0085(3) 0.21852(13) 0.0418 1.0000 Uani . . . . . . .
C68 C -0.0280(4) 0.0194(3) 0.19683(13) 0.0399 1.0000 Uani . . . . . . .
C69 C 0.0923(4) 0.0824(3) 0.21404(12) 0.0389 1.0000 Uani . . . . . . .
O70 O 0.1047(3) 0.13039(19) 0.25566(9) 0.0412 1.0000 Uani . . . . . . .
C71 C 0.0875(4) 0.0693(3) 0.29365(12) 0.0414 1.0000 Uani . . . . . . .
C72 C 0.2097(4) 0.0679(3) 0.31459(13) 0.0436 1.0000 Uani . . . . . . .
N73 N 0.2778(3) 0.1244(2) 0.34941(11) 0.0418 1.0000 Uani . . . . . . .
C74 C 0.3809(4) 0.0976(3) 0.35937(16) 0.0512 1.0000 Uani . . . . . . .
C75 C 0.3735(5) 0.0274(4) 0.33010(16) 0.0554 1.0000 Uani . . . . . . .
N76 N 0.2657(4) 0.0085(3) 0.30212(12) 0.0504 1.0000 Uani . . . . . . .
C77 C 0.2184(6) -0.0677(4) 0.26662(17) 0.0650 1.0000 Uani . . . . . . .
H772 H 0.2383 -0.1206 0.2761 0.0979 1.0000 Uiso R . . . . . .
H771 H 0.1285 -0.0873 0.2602 0.0982 1.0000 Uiso R . . . . . .
H773 H 0.2601 -0.0442 0.2394 0.0978 1.0000 Uiso R . . . . . .
H751 H 0.4302 -0.0040 0.3284 0.0680 1.0000 Uiso R . . . . . .
H741 H 0.4448 0.1240 0.3822 0.0621 1.0000 Uiso R . . . . . .
H712 H 0.0528 0.0961 0.3165 0.0497 1.0000 Uiso R . . . . . .
H711 H 0.0312 0.0049 0.2853 0.0498 1.0000 Uiso R . . . . . .
C85 C 0.2005(4) 0.0994(3) 0.19050(13) 0.0390 1.0000 Uani . . . . . . .
C86 C 0.3284(4) 0.1761(3) 0.20655(14) 0.0417 1.0000 Uani . . . . . . .
C87 C 0.3397(4) 0.2681(3) 0.18447(13) 0.0418 1.0000 Uani . . . . . . .
C88 C 0.3586(4) 0.2775(3) 0.13859(14) 0.0433 1.0000 Uani . . . . . . .
C89 C 0.3518(4) 0.3546(3) 0.11471(14) 0.0461 1.0000 Uani . . . . . . .
C90 C 0.3184(4) 0.4203(3) 0.13785(15) 0.0465 1.0000 Uani . . . . . . .
H901 H 0.3058 0.4689 0.1221 0.0561 1.0000 Uiso R . . . . . .
C92 C 0.3819(4) 0.3636(3) 0.06490(16) 0.0533 1.0000 Uani . . . . . . .
C93 C 0.5276(5) 0.4000(5) 0.0641(2) 0.0764 1.0000 Uani . . . . . . .
H933 H 0.5500 0.4003 0.0335 0.1137 1.0000 Uiso R . . . . . .
H931 H 0.5608 0.4641 0.0767 0.1138 1.0000 Uiso R . . . . . .
H932 H 0.5615 0.3610 0.0819 0.1139 1.0000 Uiso R . . . . . .
C97 C 0.3242(5) 0.2684(4) 0.03840(17) 0.0642 1.0000 Uani . . . . . . .
H971 H 0.3463 0.2782 0.0076 0.0978 1.0000 Uiso R . . . . . .
H972 H 0.3560 0.2229 0.0513 0.0979 1.0000 Uiso R . . . . . .
H973 H 0.2329 0.2444 0.0384 0.0980 1.0000 Uiso R . . . . . .
C101 C 0.3310(7) 0.4321(4) 0.04081(18) 0.0722 1.0000 Uani . . . . . . .
H1012 H 0.3504 0.4355 0.0098 0.1077 1.0000 Uiso R . . . . . .
H1011 H 0.3703 0.4937 0.0547 0.1080 1.0000 Uiso R . . . . . .
H1013 H 0.2412 0.4121 0.0421 0.1077 1.0000 Uiso R . . . . . .
H881 H 0.3771 0.2305 0.1235 0.0514 1.0000 Uiso R . . . . . .
H861 H 0.3339 0.1854 0.2392 0.0500 1.0000 Uiso R . . . . . .
H862 H 0.3967 0.1572 0.1975 0.0496 1.0000 Uiso R . . . . . .
C108 C 0.1872(4) 0.0482(3) 0.15023(13) 0.0414 1.0000 Uani . . . . . . .
C109 C 0.0702(4) -0.0182(3) 0.13223(13) 0.0431 1.0000 Uani . . . . . . .
C110 C -0.0344(4) -0.0306(3) 0.15629(13) 0.0434 1.0000 Uani . . . . . . .
H1101 H -0.1136 -0.0747 0.1451 0.0519 1.0000 Uiso R . . . . . .
C112 C 0.0629(4) -0.0720(3) 0.08749(14) 0.0488 1.0000 Uani . . . . . . .
C113 C -0.0748(5) -0.1348(4) 0.07081(17) 0.0608 1.0000 Uani . . . . . . .
H1131 H -0.0753 -0.1671 0.0429 0.0907 1.0000 Uiso R . . . . . .
H1132 H -0.1117 -0.1812 0.0928 0.0907 1.0000 Uiso R . . . . . .
H1133 H -0.1249 -0.0961 0.0665 0.0909 1.0000 Uiso R . . . . . .
C117 C 0.1377(5) -0.1365(4) 0.09491(19) 0.0614 1.0000 Uani . . . . . . .
H1172 H 0.1344 -0.1697 0.0668 0.0929 1.0000 Uiso R . . . . . .
H1173 H 0.1000 -0.1822 0.1173 0.0926 1.0000 Uiso R . . . . . .
H1171 H 0.2248 -0.0996 0.1048 0.0928 1.0000 Uiso R . . . . . .
C121 C 0.1190(5) -0.0020(4) 0.05079(16) 0.0622 1.0000 Uani . . . . . . .
H1212 H 0.1150 -0.0363 0.0230 0.0938 1.0000 Uiso R . . . . . .
H1211 H 0.2060 0.0363 0.0601 0.0939 1.0000 Uiso R . . . . . .
H1213 H 0.0713 0.0380 0.0464 0.0938 1.0000 Uiso R . . . . . .
H1081 H 0.2589 0.0579 0.1344 0.0497 1.0000 Uiso R . . . . . .
H671 H -0.1294 0.0285 0.2499 0.0500 1.0000 Uiso R . . . . . .
H672 H -0.2046 -0.0573 0.2165 0.0501 1.0000 Uiso R . . . . . .
C128 C -0.2669(4) 0.0457(3) 0.15052(14) 0.0455 1.0000 Uani . . . . . . .
C129 C -0.3142(4) 0.1036(3) 0.12516(13) 0.0429 1.0000 Uani . . . . . . .
C130 C -0.3008(4) 0.1905(3) 0.14560(13) 0.0431 1.0000 Uani . . . . . . .
H1301 H -0.3268 0.2324 0.1293 0.0519 1.0000 Uiso R . . . . . .
C132 C -0.3803(4) 0.0708(4) 0.07751(15) 0.0527 1.0000 Uani . . . . . . .
C133 C -0.3146(5) 0.0190(4) 0.05124(17) 0.0673 1.0000 Uani . . . . . . .
H1333 H -0.3551 0.0015 0.0208 0.1018 1.0000 Uiso R . . . . . .
H1332 H -0.3181 -0.0378 0.0663 0.1021 1.0000 Uiso R . . . . . .
H1331 H -0.2270 0.0594 0.0490 0.1020 1.0000 Uiso R . . . . . .
C137 C -0.5154(5) 0.0027(6) 0.0836(2) 0.0971 1.0000 Uani . . . . . . .
H1371 H -0.5579 -0.0205 0.0543 0.1448 1.0000 Uiso R . . . . . .
H1372 H -0.5593 0.0360 0.0990 0.1450 1.0000 Uiso R . . . . . .
H1373 H -0.5126 -0.0495 0.1010 0.1449 1.0000 Uiso R . . . . . .
C141 C -0.3819(8) 0.1541(5) 0.0496(2) 0.0872 1.0000 Uani . . . . . . .
H1411 H -0.4191 0.1313 0.0196 0.1299 1.0000 Uiso R . . . . . .
H1412 H -0.4317 0.1835 0.0641 0.1295 1.0000 Uiso R . . . . . .
H1413 H -0.2970 0.1984 0.0481 0.1300 1.0000 Uiso R . . . . . .
H1281 H -0.2721 -0.0115 0.1378 0.0547 1.0000 Uiso R . . . . . .
H331 H -0.2174 0.3177 0.2416 0.0540 1.0000 Uiso R . . . . . .
H332 H -0.3005 0.3315 0.1994 0.0540 1.0000 Uiso R . . . . . .
C148 C -0.1263(4) 0.4349(3) 0.15055(14) 0.0469 1.0000 Uani . . . . . . .
C149 C -0.0236(4) 0.4964(3) 0.12936(14) 0.0472 1.0000 Uani . . . . . . .
C150 C 0.0969(4) 0.5119(3) 0.14939(15) 0.0464 1.0000 Uani . . . . . . .
H1501 H 0.1671 0.5530 0.1362 0.0559 1.0000 Uiso R . . . . . .
C152 C -0.0458(5) 0.5441(3) 0.08608(15) 0.0537 1.0000 Uani . . . . . . .
C153 C -0.1250(5) 0.6030(4) 0.0953(2) 0.0646 1.0000 Uani . . . . . . .
H1531 H -0.1356 0.6341 0.0686 0.0968 1.0000 Uiso R . . . . . .
H1533 H -0.0841 0.6495 0.1193 0.0968 1.0000 Uiso R . . . . . .
H1532 H -0.2072 0.5630 0.1039 0.0965 1.0000 Uiso R . . . . . .
C157 C 0.0800(5) 0.6099(4) 0.06822(17) 0.0620 1.0000 Uani . . . . . . .
H1571 H 0.0623 0.6423 0.0429 0.0931 1.0000 Uiso R . . . . . .
H1573 H 0.1301 0.6564 0.0913 0.0927 1.0000 Uiso R . . . . . .
H1572 H 0.1291 0.5750 0.0587 0.0927 1.0000 Uiso R . . . . . .
C161 C -0.1169(5) 0.4666(4) 0.04944(17) 0.0647 1.0000 Uani . . . . . . .
H1613 H -0.1324 0.4956 0.0222 0.0968 1.0000 Uiso R . . . . . .
H1612 H -0.1965 0.4237 0.0591 0.0965 1.0000 Uiso R . . . . . .
H1611 H -0.0650 0.4313 0.0426 0.0969 1.0000 Uiso R . . . . . .
H1481 H -0.2074 0.4231 0.1381 0.0560 1.0000 Uiso R . . . . . .
H132 H 0.2522 0.4754 0.2392 0.0536 1.0000 Uiso R . . . . . .
H131 H 0.3059 0.5469 0.2001 0.0538 1.0000 Uiso R . . . . . .
H91 H 0.4106 0.4241 0.3083 0.0701 1.0000 Uiso R . . . . . .
H92 H 0.4525 0.4678 0.2603 0.0699 1.0000 Uiso R . . . . . .
H82 H 0.6086 0.4395 0.2964 0.1083 1.0000 Uiso R . . . . . .
H81 H 0.5579 0.3695 0.2508 0.1078 1.0000 Uiso R . . . . . .
H72 H 0.5979 0.2853 0.2995 0.0961 1.0000 Uiso R . . . . . .
H71 H 0.4498 0.2617 0.3057 0.0957 1.0000 Uiso R . . . . . .
H61 H 0.6451 0.3945 0.3686 0.0832 1.0000 Uiso R . . . . . .
H62 H 0.5902 0.2860 0.3777 0.0827 1.0000 Uiso R . . . . . .
C176 C 0.4689(4) 0.4241(3) 0.40667(16) 0.0512 1.0000 Uani . . . . . . .
C177 C 0.3594(4) 0.4152(3) 0.42971(14) 0.0466 1.0000 Uani . . . . . . .
N178 N 0.2561(3) 0.3309(2) 0.42678(11) 0.0423 1.0000 Uani . . . . . . .
C179 C 0.1571(4) 0.3228(3) 0.44933(14) 0.0479 1.0000 Uani . . . . . . .
C180 C 0.1520(5) 0.3961(4) 0.47688(17) 0.0607 1.0000 Uani . . . . . . .
C181 C 0.2520(5) 0.4816(4) 0.47942(18) 0.0627 1.0000 Uani . . . . . . .
C182 C 0.3595(5) 0.4942(4) 0.45576(16) 0.0562 1.0000 Uani . . . . . . .
C183 C 0.4663(5) 0.5804(4) 0.45668(19) 0.0639 1.0000 Uani . . . . . . .
C184 C 0.5677(5) 0.5874(4) 0.4333(2) 0.0714 1.0000 Uani . . . . . . .
C185 C 0.5705(4) 0.5092(4) 0.4085(2) 0.0629 1.0000 Uani . . . . . . .
H1851 H 0.6419 0.5147 0.3937 0.0760 1.0000 Uiso R . . . . . .
H1841 H 0.6369 0.6448 0.4337 0.0860 1.0000 Uiso R . . . . . .
H1831 H 0.4656 0.6314 0.4735 0.0771 1.0000 Uiso R . . . . . .
H1811 H 0.2491 0.5314 0.4972 0.0760 1.0000 Uiso R . . . . . .
H1801 H 0.0808 0.3860 0.4930 0.0729 1.0000 Uiso R . . . . . .
H1791 H 0.0870 0.2669 0.4468 0.0575 1.0000 Uiso R . . . . . .
Cl192 Cl 0.57911(11) 0.86601(8) 0.35237(5) 0.0637 1.0000 Uani . . . . . . .
O193 O 0.4658(3) 0.8486(3) 0.32341(14) 0.0682 1.0000 Uani . . . . . . .
O194 O 0.6856(4) 0.8857(3) 0.32527(17) 0.0812 1.0000 Uani . . . . . . .
O195 O 0.5990(4) 0.9470(3) 0.38188(15) 0.0788 1.0000 Uani . . . . . . .
O196 O 0.5612(5) 0.7837(4) 0.3783(2) 0.1043 1.0000 Uani . . . . . . .
Cl197 Cl 0.23915(11) 0.72040(8) 0.53717(4) 0.0519 1.0000 Uani . . . . . . .
O198 O 0.3439(5) 0.7053(4) 0.5244(3) 0.1214 1.0000 Uani . . . . . . .
O199 O 0.1508(5) 0.7039(5) 0.49907(19) 0.1324 1.0000 Uani . . . . . . .
O200 O 0.2775(9) 0.8138(3) 0.5528(2) 0.1470 1.0000 Uani . . . . . . .
O201 O 0.1792(4) 0.6575(3) 0.57170(16) 0.0904 1.0000 Uani . . . . . . .
O202 O 0.5430(11) 0.6807(9) 0.1371(4) 0.1961 1.0000 Uani . . . . . . .
C203 C 0.5552(15) 0.7275(13) 0.1004(6) 0.1854 1.0000 Uani . . . . . . .
C204 C 0.4410(18) 0.7298(10) 0.0804(7) 0.2047 1.0000 Uani . . . . . . .
H2041 H 0.4632 0.7956 0.0669 0.2990 1.0000 Uiso R . . . . . .
H2043 H 0.3794 0.7191 0.1054 0.2991 1.0000 Uiso R . . . . . .
H2042 H 0.4064 0.6765 0.0558 0.2990 1.0000 Uiso R . . . . . .
H2031 H 0.6158 0.7921 0.1070 0.2112 1.0000 Uiso R . . . . . .
H2032 H 0.5893 0.6959 0.0791 0.2112 1.0000 Uiso R . . . . . .
C210 C 0.6681(14) 0.7002(15) 0.1617(6) 0.2168 1.0000 Uani . . . . . . .
C211 C 0.6318(18) 0.6130(14) 0.1955(6) 0.2643 1.0000 Uani . . . . . . .
H2101 H 0.7012 0.7604 0.1780 0.2590 1.0000 Uiso R . . . . . .
H2102 H 0.7286 0.6976 0.1409 0.2590 1.0000 Uiso R . . . . . .
N217 N -0.0153(7) 0.2484(6) 0.0371(2) 0.1114 1.0000 Uani . . . . . . .
C218 C -0.0012(5) 0.2393(4) 0.0746(2) 0.0665 1.0000 Uani . . . . . . .
C219 C 0.0191(4) 0.2289(4) 0.12271(17) 0.0585 1.0000 Uani . . . . . . .
H2191 H 0.0303 0.1695 0.1260 0.0893 1.0000 Uiso R . . . . . .
H2193 H -0.0536 0.2256 0.1382 0.0892 1.0000 Uiso R . . . . . .
H2192 H 0.0935 0.2794 0.1358 0.0894 1.0000 Uiso R . . . . . .
N223 N 0.8502(6) 0.5193(5) 0.3477(3) 0.1125 1.0000 Uani . . . . . . .
C224 C 0.9330(7) 0.5355(6) 0.3773(3) 0.0958 1.0000 Uani . . . . . . .
C225 C 1.0320(7) 0.5526(6) 0.4113(2) 0.0923 1.0000 Uani . . . . . . .
H2251 H 1.0425 0.6073 0.4291 0.1383 1.0000 Uiso R . . . . . .
H2253 H 1.0121 0.4991 0.4303 0.1380 1.0000 Uiso R . . . . . .
H2252 H 1.1095 0.5615 0.3976 0.1381 1.0000 Uiso R . . . . . .
N229 N 0.1164(8) -0.1987(7) 0.3596(3) 0.1284 1.0000 Uani . . . . . . .
C230 C 0.2014(7) -0.1836(6) 0.3851(2) 0.0880 1.0000 Uani . . . . . . .
C231 C 0.3046(6) -0.1672(5) 0.4174(2) 0.0843 1.0000 Uani . . . . . . .
H2311 H 0.3427 -0.2129 0.4128 0.1281 1.0000 Uiso R . . . . . .
H2312 H 0.3664 -0.1048 0.4137 0.1282 1.0000 Uiso R . . . . . .
H2313 H 0.2748 -0.1710 0.4472 0.1280 1.0000 Uiso R . . . . . .
N235 N 0.8879(12) 0.8139(10) 0.2609(7) 0.2758 1.0000 Uani . . . . . . .
C236 C 0.8434(10) 0.7724(8) 0.2911(5) 0.1433 1.0000 Uani . . . . . . .
C237 C 0.7881(12) 0.7144(8) 0.3303(5) 0.1547 1.0000 Uani . . . . . . .
H2371 H 0.6977 0.6811 0.3232 0.2329 1.0000 Uiso R . . . . . .
H2372 H 0.8005 0.7546 0.3569 0.2331 1.0000 Uiso R . . . . . .
H2373 H 0.8261 0.6682 0.3369 0.2330 1.0000 Uiso R . . . . . .
N241 N 0.2728(13) 0.7536(9) 0.1970(5) 0.2048 1.0000 Uani . . . . . . .
C242 C 0.3788(12) 0.7945(8) 0.2050(4) 0.1322 1.0000 Uani . . . . . . .
C243 C 0.5027(13) 0.8478(16) 0.2130(5) 0.2753 1.0000 Uani . . . . . . .
H2431 H 0.5507 0.8170 0.1986 0.4240 1.0000 Uiso R . . . . . .
H2432 H 0.5254 0.8542 0.2450 0.4240 1.0000 Uiso R . . . . . .
H2433 H 0.5204 0.9092 0.2009 0.4240 1.0000 Uiso R . . . . . .
H2111 H 0.7092 0.5946 0.2001 0.4040 1.0000 Uiso R . . . . . .
H2112 H 0.6114 0.6353 0.2253 0.4040 1.0000 Uiso R . . . . . .
H2113 H 0.5558 0.5587 0.1809 0.4041 1.0000 Uiso R . . . . . .
H21 H 0.2651 0.3139 0.3257 0.0642 1.0000 Uiso R . . . . . .
H22 H 0.1520 0.2499 0.3139 0.0643 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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Cu1 . O5 . 86.67(11) yes
O2 . Cu1 . O41 . 94.47(10) yes
O5 . Cu1 . O41 . 173.20(10) yes
O2 . Cu1 . N44 . 164.75(13) yes
O5 . Cu1 . N44 . 107.59(13) yes
O41 . Cu1 . N44 . 70.73(12) yes
O2 . Cu1 . N73 . 96.18(12) yes
O5 . Cu1 . N73 . 95.36(12) yes
O41 . Cu1 . N73 . 91.19(12) yes
N44 . Cu1 . N73 . 88.01(14) yes
O2 . Cu1 . N178 . 89.30(12) yes
O5 . Cu1 . N178 . 73.54(12) yes
O41 . Cu1 . N178 . 99.76(11) yes
N44 . Cu1 . N178 . 89.65(14) yes
N73 . Cu1 . N178 . 167.36(14) yes
Cu1 . O2 . H21 . 99.2 no
Cu1 . O2 . H22 . 115.7 no
H21 . O2 . H22 . 109.0 no
Cu1 . O5 . C6 . 129.9(3) yes
Cu1 . O5 . C176 . 109.2(2) yes
C6 . O5 . C176 . 120.8(4) yes
O5 . C6 . C7 . 108.2(4) yes
O5 . C6 . H61 . 112.2 no
C7 . C6 . H61 . 110.3 no
O5 . C6 . H62 . 108.1 no
C7 . C6 . H62 . 108.8 no
H61 . C6 . H62 . 109.3 no
C6 . C7 . C8 . 118.3(6) yes
C6 . C7 . H72 . 107.0 no
C8 . C7 . H72 . 107.0 no
C6 . C7 . H71 . 108.3 no
C8 . C7 . H71 . 107.0 no
H72 . C7 . H71 . 109.0 no
C7 . C8 . C9 . 118.1(6) yes
C7 . C8 . H82 . 102.3 no
C9 . C8 . H82 . 104.7 no
C7 . C8 . H81 . 109.8 no
C9 . C8 . H81 . 109.2 no
H82 . C8 . H81 . 112.6 no
C8 . C9 . O10 . 113.7(5) yes
C8 . C9 . H91 . 108.7 no
O10 . C9 . H91 . 109.4 no
C8 . C9 . H92 . 106.5 no
O10 . C9 . H92 . 107.2 no
H91 . C9 . H92 . 111.3 no
C9 . O10 . C11 . 113.2(3) yes
O10 . C11 . C12 . 119.7(3) yes
O10 . C11 . C87 . 119.7(3) yes
C12 . C11 . C87 . 120.6(4) yes
C11 . C12 . C13 . 121.5(4) yes
C11 . C12 . C90 . 118.2(4) yes
C13 . C12 . C90 . 120.2(4) yes
C12 . C13 . C14 . 111.0(3) yes
C12 . C13 . H132 . 110.5 no
C14 . C13 . H132 . 108.6 no
C12 . C13 . H131 . 108.0 no
C14 . C13 . H131 . 108.1 no
H132 . C13 . H131 . 110.5 no
C13 . C14 . C15 . 122.2(4) yes
C13 . C14 . C150 . 119.9(4) yes
C15 . C14 . C150 . 117.8(4) yes
C14 . C15 . O16 . 118.9(3) yes
C14 . C15 . C32 . 121.5(4) yes
O16 . C15 . C32 . 119.6(4) yes
C15 . O16 . C17 . 113.4(3) yes
O16 . C17 . C18 . 111.3(3) yes
O16 . C17 . H171 . 109.7 no
C18 . C17 . H171 . 110.0 no
O16 . C17 . H172 . 108.2 no
C18 . C17 . H172 . 108.6 no
H171 . C17 . H172 . 109.0 no
C17 . C18 . N19 . 125.5(4) yes
C17 . C18 . N22 . 123.7(4) yes
N19 . C18 . N22 . 110.6(4) yes
C18 . N19 . C20 . 107.1(4) yes
C18 . N19 . C26 . 127.9(4) yes
C20 . N19 . C26 . 125.0(4) yes
N19 . C20 . C21 . 106.5(4) yes
N19 . C20 . H201 . 125.4 no
C21 . C20 . H201 . 128.0 no
C20 . C21 . N22 . 110.0(4) yes
C20 . C21 . H211 . 125.9 no
N22 . C21 . H211 . 124.1 no
C21 . N22 . C18 . 105.8(4) yes
N19 . C26 . H263 . 109.5 no
N19 . C26 . H262 . 110.1 no
H263 . C26 . H262 . 109.1 no
N19 . C26 . H261 . 109.9 no
H263 . C26 . H261 . 109.4 no
H262 . C26 . H261 . 108.8 no
C15 . C32 . C33 . 121.6(4) yes
C15 . C32 . C148 . 117.7(4) yes
C33 . C32 . C148 . 120.6(4) yes
C32 . C33 . C34 . 110.5(3) yes
C32 . C33 . H331 . 110.1 no
C34 . C33 . H331 . 110.2 no
C32 . C33 . H332 . 107.0 no
C34 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 109.3 no
C33 . C34 . C35 . 121.9(3) yes
C33 . C34 . C130 . 119.3(4) yes
C35 . C34 . C130 . 118.6(4) yes
C34 . C35 . O36 . 119.0(3) yes
C34 . C35 . C66 . 120.9(3) yes
O36 . C35 . C66 . 120.2(4) yes
C35 . O36 . C37 . 112.8(3) yes
O36 . C37 . C38 . 108.5(3) yes
O36 . C37 . H372 . 109.9 no
C38 . C37 . H372 . 109.7 no
O36 . C37 . H371 . 108.4 no
C38 . C37 . H371 . 109.6 no
H372 . C37 . H371 . 110.6 no
C37 . C38 . C39 . 114.6(3) yes
C37 . C38 . H381 . 107.6 no
C39 . C38 . H381 . 107.5 no
C37 . C38 . H382 . 108.7 no
C39 . C38 . H382 . 108.7 no
H381 . C38 . H382 . 109.7 no
C38 . C39 . C40 . 112.1(3) yes
C38 . C39 . H391 . 108.3 no
C40 . C39 . H391 . 107.7 no
C38 . C39 . H392 . 108.6 no
C40 . C39 . H392 . 109.2 no
H391 . C39 . H392 . 111.0 no
C39 . C40 . O41 . 107.8(3) yes
C39 . C40 . H401 . 109.8 no
O41 . C40 . H401 . 109.3 no
C39 . C40 . H402 . 108.7 no
O41 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 111.6 no
C40 . O41 . Cu1 . 137.1(2) yes
C40 . O41 . C42 . 116.4(3) yes
Cu1 . O41 . C42 . 105.4(2) yes
O41 . C42 . C43 . 115.1(3) yes
O41 . C42 . C51 . 124.8(4) yes
C43 . C42 . C51 . 120.0(4) yes
C42 . C43 . N44 . 119.3(4) yes
C42 . C43 . C48 . 119.3(4) yes
N44 . C43 . C48 . 121.3(4) yes
C43 . N44 . Cu1 . 121.5(3) yes
C43 . N44 . C45 . 118.7(4) yes
Cu1 . N44 . C45 . 118.2(3) yes
N44 . C45 . C46 . 123.0(4) yes
N44 . C45 . H451 . 118.0 no
C46 . C45 . H451 . 119.0 no
C45 . C46 . C47 . 118.8(4) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 121.7 no
C46 . C47 . C48 . 120.5(4) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 119.8 no
C43 . C48 . C47 . 117.5(4) yes
C43 . C48 . C49 . 119.2(4) yes
C47 . C48 . C49 . 123.3(4) yes
C48 . C49 . C50 . 119.8(4) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 120.4 no
C49 . C50 . C51 . 122.0(4) yes
C49 . C50 . H501 . 119.2 no
C51 . C50 . H501 . 118.8 no
C50 . C51 . C42 . 119.5(4) yes
C50 . C51 . H511 . 119.8 no
C42 . C51 . H511 . 120.7 no
C35 . C66 . C67 . 122.1(3) yes
C35 . C66 . C128 . 118.1(4) yes
C67 . C66 . C128 . 119.6(3) yes
C66 . C67 . C68 . 110.1(3) yes
C66 . C67 . H671 . 109.2 no
C68 . C67 . H671 . 109.2 no
C66 . C67 . H672 . 111.1 no
C68 . C67 . H672 . 108.6 no
H671 . C67 . H672 . 108.6 no
C67 . C68 . C69 . 123.1(3) yes
C67 . C68 . C110 . 119.7(4) yes
C69 . C68 . C110 . 117.1(3) yes
C68 . C69 . O70 . 119.3(3) yes
C68 . C69 . C85 . 121.8(3) yes
O70 . C69 . C85 . 118.9(3) yes
C69 . O70 . C71 . 113.1(3) yes
O70 . C71 . C72 . 112.9(3) yes
O70 . C71 . H712 . 106.3 no
C72 . C71 . H712 . 106.4 no
O70 . C71 . H711 . 111.8 no
C72 . C71 . H711 . 108.6 no
H712 . C71 . H711 . 110.8 no
C71 . C72 . N73 . 124.4(3) yes
C71 . C72 . N76 . 125.5(4) yes
N73 . C72 . N76 . 110.2(4) yes
C72 . N73 . Cu1 . 131.3(3) yes
C72 . N73 . C74 . 105.8(3) yes
Cu1 . N73 . C74 . 122.7(3) yes
N73 . C74 . C75 . 109.0(4) yes
N73 . C74 . H741 . 126.0 no
C75 . C74 . H741 . 125.0 no
C74 . C75 . N76 . 107.1(4) yes
C74 . C75 . H751 . 127.9 no
N76 . C75 . H751 . 125.0 no
C75 . N76 . C72 . 107.9(4) yes
C75 . N76 . C77 . 124.5(4) yes
C72 . N76 . C77 . 127.5(4) yes
N76 . C77 . H772 . 109.7 no
N76 . C77 . H771 . 111.0 no
H772 . C77 . H771 . 109.6 no
N76 . C77 . H773 . 108.7 no
H772 . C77 . H773 . 108.9 no
H771 . C77 . H773 . 108.9 no
C69 . C85 . C86 . 121.7(3) yes
C69 . C85 . C108 . 118.0(3) yes
C86 . C85 . C108 . 120.2(3) yes
C85 . C86 . C87 . 109.0(3) yes
C85 . C86 . H861 . 109.8 no
C87 . C86 . H861 . 109.3 no
C85 . C86 . H862 . 109.3 no
C87 . C86 . H862 . 109.0 no
H861 . C86 . H862 . 110.6 no
C86 . C87 . C11 . 122.0(3) yes
C86 . C87 . C88 . 119.5(4) yes
C11 . C87 . C88 . 118.2(4) yes
C87 . C88 . C89 . 122.4(4) yes
C87 . C88 . H881 . 118.2 no
C89 . C88 . H881 . 119.4 no
C88 . C89 . C90 . 117.5(4) yes
C88 . C89 . C92 . 119.6(4) yes
C90 . C89 . C92 . 122.8(4) yes
C12 . C90 . C89 . 122.4(4) yes
C12 . C90 . H901 . 118.5 no
C89 . C90 . H901 . 119.1 no
C89 . C92 . C93 . 107.2(4) yes
C89 . C92 . C97 . 112.1(4) yes
C93 . C92 . C97 . 108.3(4) yes
C89 . C92 . C101 . 111.8(4) yes
C93 . C92 . C101 . 110.1(4) yes
C97 . C92 . C101 . 107.3(4) yes
C92 . C93 . H933 . 109.9 no
C92 . C93 . H931 . 106.8 no
H933 . C93 . H931 . 109.3 no
C92 . C93 . H932 . 110.7 no
H933 . C93 . H932 . 110.0 no
H931 . C93 . H932 . 110.1 no
C92 . C97 . H971 . 108.5 no
C92 . C97 . H972 . 111.0 no
H971 . C97 . H972 . 109.3 no
C92 . C97 . H973 . 109.7 no
H971 . C97 . H973 . 108.3 no
H972 . C97 . H973 . 109.9 no
C92 . C101 . H1012 . 109.5 no
C92 . C101 . H1011 . 109.9 no
H1012 . C101 . H1011 . 108.3 no
C92 . C101 . H1013 . 111.3 no
H1012 . C101 . H1013 . 109.1 no
H1011 . C101 . H1013 . 108.6 no
C85 . C108 . C109 . 122.7(3) yes
C85 . C108 . H1081 . 119.0 no
C109 . C108 . H1081 . 118.3 no
C108 . C109 . C110 . 117.0(4) yes
C108 . C109 . C112 . 119.7(3) yes
C110 . C109 . C112 . 123.3(4) yes
C68 . C110 . C109 . 123.3(4) yes
C68 . C110 . H1101 . 117.9 no
C109 . C110 . H1101 . 118.8 no
C109 . C112 . C113 . 112.3(3) yes
C109 . C112 . C117 . 108.4(4) yes
C113 . C112 . C117 . 107.9(4) yes
C109 . C112 . C121 . 110.1(4) yes
C113 . C112 . C121 . 108.0(4) yes
C117 . C112 . C121 . 110.1(4) yes
C112 . C113 . H1131 . 109.7 no
C112 . C113 . H1132 . 109.9 no
H1131 . C113 . H1132 . 108.7 no
C112 . C113 . H1133 . 109.8 no
H1131 . C113 . H1133 . 109.7 no
H1132 . C113 . H1133 . 108.9 no
C112 . C117 . H1172 . 108.7 no
C112 . C117 . H1173 . 109.9 no
H1172 . C117 . H1173 . 109.1 no
C112 . C117 . H1171 . 110.4 no
H1172 . C117 . H1171 . 109.3 no
H1173 . C117 . H1171 . 109.5 no
C112 . C121 . H1212 . 109.6 no
C112 . C121 . H1211 . 109.2 no
H1212 . C121 . H1211 . 109.6 no
C112 . C121 . H1213 . 109.4 no
H1212 . C121 . H1213 . 109.6 no
H1211 . C121 . H1213 . 109.4 no
C66 . C128 . C129 . 122.8(4) yes
C66 . C128 . H1281 . 117.9 no
C129 . C128 . H1281 . 119.2 no
C128 . C129 . C130 . 116.8(4) yes
C128 . C129 . C132 . 120.6(4) yes
C130 . C129 . C132 . 122.6(4) yes
C129 . C130 . C34 . 122.3(4) yes
C129 . C130 . H1301 . 119.5 no
C34 . C130 . H1301 . 118.2 no
C129 . C132 . C133 . 111.8(4) yes
C129 . C132 . C137 . 106.9(4) yes
C133 . C132 . C137 . 108.6(5) yes
C129 . C132 . C141 . 111.9(4) yes
C133 . C132 . C141 . 107.3(5) yes
C137 . C132 . C141 . 110.4(5) yes
C132 . C133 . H1333 . 110.5 no
C132 . C133 . H1332 . 110.3 no
H1333 . C133 . H1332 . 108.9 no
C132 . C133 . H1331 . 109.8 no
H1333 . C133 . H1331 . 108.3 no
H1332 . C133 . H1331 . 109.1 no
C132 . C137 . H1371 . 108.5 no
C132 . C137 . H1372 . 109.2 no
H1371 . C137 . H1372 . 109.9 no
C132 . C137 . H1373 . 109.3 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 110.3 no
C132 . C141 . H1411 . 109.5 no
C132 . C141 . H1412 . 108.3 no
H1411 . C141 . H1412 . 110.0 no
C132 . C141 . H1413 . 109.3 no
H1411 . C141 . H1413 . 109.6 no
H1412 . C141 . H1413 . 110.2 no
C32 . C148 . C149 . 123.3(4) yes
C32 . C148 . H1481 . 117.7 no
C149 . C148 . H1481 . 119.0 no
C148 . C149 . C150 . 116.9(4) yes
C148 . C149 . C152 . 120.2(4) yes
C150 . C149 . C152 . 122.9(4) yes
C14 . C150 . C149 . 122.9(4) yes
C14 . C150 . H1501 . 118.2 no
C149 . C150 . H1501 . 118.9 no
C149 . C152 . C153 . 109.8(4) yes
C149 . C152 . C157 . 112.0(4) yes
C153 . C152 . C157 . 108.3(4) yes
C149 . C152 . C161 . 108.6(4) yes
C153 . C152 . C161 . 109.7(4) yes
C157 . C152 . C161 . 108.3(4) yes
C152 . C153 . H1531 . 109.2 no
C152 . C153 . H1533 . 110.7 no
H1531 . C153 . H1533 . 109.3 no
C152 . C153 . H1532 . 110.4 no
H1531 . C153 . H1532 . 108.7 no
H1533 . C153 . H1532 . 108.5 no
C152 . C157 . H1571 . 109.6 no
C152 . C157 . H1573 . 110.5 no
H1571 . C157 . H1573 . 108.5 no
C152 . C157 . H1572 . 111.6 no
H1571 . C157 . H1572 . 108.1 no
H1573 . C157 . H1572 . 108.6 no
C152 . C161 . H1613 . 109.4 no
C152 . C161 . H1612 . 111.4 no
H1613 . C161 . H1612 . 109.3 no
C152 . C161 . H1611 . 109.6 no
H1613 . C161 . H1611 . 108.0 no
H1612 . C161 . H1611 . 109.1 no
O5 . C176 . C177 . 114.8(4) yes
O5 . C176 . C185 . 125.3(4) yes
C177 . C176 . C185 . 119.9(5) yes
C176 . C177 . N178 . 119.9(4) yes
C176 . C177 . C182 . 119.1(4) yes
N178 . C177 . C182 . 121.0(4) yes
C177 . N178 . Cu1 . 122.0(3) yes
C177 . N178 . C179 . 119.3(4) yes
Cu1 . N178 . C179 . 118.7(3) yes
N178 . C179 . C180 . 123.1(4) yes
N178 . C179 . H1791 . 119.4 no
C180 . C179 . H1791 . 117.6 no
C179 . C180 . C181 . 118.9(4) yes
C179 . C180 . H1801 . 119.7 no
C181 . C180 . H1801 . 121.4 no
C180 . C181 . C182 . 120.3(4) yes
C180 . C181 . H1811 . 119.8 no
C182 . C181 . H1811 . 119.9 no
C177 . C182 . C181 . 117.4(4) yes
C177 . C182 . C183 . 119.0(5) yes
C181 . C182 . C183 . 123.5(5) yes
C182 . C183 . C184 . 120.4(5) yes
C182 . C183 . H1831 . 118.6 no
C184 . C183 . H1831 . 121.0 no
C183 . C184 . C185 . 121.2(5) yes
C183 . C184 . H1841 . 119.7 no
C185 . C184 . H1841 . 119.1 no
C184 . C185 . C176 . 120.3(5) yes
C184 . C185 . H1851 . 119.9 no
C176 . C185 . H1851 . 119.8 no
O193 . Cl192 . O194 . 109.5(3) yes
O193 . Cl192 . O195 . 108.2(2) yes
O194 . Cl192 . O195 . 109.7(3) yes
O193 . Cl192 . O196 . 108.3(3) yes
O194 . Cl192 . O196 . 110.9(3) yes
O195 . Cl192 . O196 . 110.3(3) yes
O198 . Cl197 . O199 . 108.8(4) yes
O198 . Cl197 . O200 . 108.4(4) yes
O199 . Cl197 . O200 . 109.5(5) yes
O198 . Cl197 . O201 . 111.3(4) yes
O199 . Cl197 . O201 . 108.6(3) yes
O200 . Cl197 . O201 . 110.2(3) yes
C203 . O202 . C210 . 111.0(13) yes
O202 . C203 . C204 . 114.3(15) yes
O202 . C203 . H2031 . 109.0 no
C204 . C203 . H2031 . 109.4 no
O202 . C203 . H2032 . 106.3 no
C204 . C203 . H2032 . 108.3 no
H2031 . C203 . H2032 . 109.4 no
C203 . C204 . H2041 . 106.5 no
C203 . C204 . H2043 . 107.5 no
H2041 . C204 . H2043 . 112.2 no
C203 . C204 . H2042 . 107.7 no
H2041 . C204 . H2042 . 111.6 no
H2043 . C204 . H2042 . 111.1 no
O202 . C210 . C211 . 100.5(12) yes
O202 . C210 . H2101 . 113.1 no
C211 . C210 . H2101 . 111.5 no
O202 . C210 . H2102 . 110.2 no
C211 . C210 . H2102 . 112.1 no
H2101 . C210 . H2102 . 109.3 no
C210 . C211 . H2111 . 107.2 no
C210 . C211 . H2112 . 108.5 no
H2111 . C211 . H2112 . 110.7 no
C210 . C211 . H2113 . 108.2 no
H2111 . C211 . H2113 . 111.1 no
H2112 . C211 . H2113 . 111.0 no
N217 . C218 . C219 . 179.1(7) yes
C218 . C219 . H2191 . 106.5 no
C218 . C219 . H2193 . 111.3 no
H2191 . C219 . H2193 . 108.2 no
C218 . C219 . H2192 . 111.4 no
H2191 . C219 . H2192 . 109.3 no
H2193 . C219 . H2192 . 110.0 no
N223 . C224 . C225 . 178.1(9) yes
C224 . C225 . H2251 . 110.2 no
C224 . C225 . H2253 . 109.2 no
H2251 . C225 . H2253 . 109.2 no
C224 . C225 . H2252 . 109.3 no
H2251 . C225 . H2252 . 109.6 no
H2253 . C225 . H2252 . 109.2 no
N229 . C230 . C231 . 178.3(9) yes
C230 . C231 . H2311 . 110.0 no
C230 . C231 . H2312 . 108.5 no
H2311 . C231 . H2312 . 109.0 no
C230 . C231 . H2313 . 109.0 no
H2311 . C231 . H2313 . 110.8 no
H2312 . C231 . H2313 . 109.5 no
N235 . C236 . C237 . 177.1(13) yes
C236 . C237 . H2371 . 108.7 no
C236 . C237 . H2372 . 110.4 no
H2371 . C237 . H2372 . 108.6 no
C236 . C237 . H2373 . 111.7 no
H2371 . C237 . H2373 . 108.5 no
H2372 . C237 . H2373 . 108.7 no
N241 . C242 . C243 . 176.1(19) yes
C242 . C243 . H2431 . 108.6 no
C242 . C243 . H2432 . 109.7 no
H2431 . C243 . H2432 . 109.5 no
C242 . C243 . H2433 . 109.7 no
H2431 . C243 . H2433 . 109.6 no
H2432 . C243 . H2433 . 109.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . O2 . 1.983(3) yes
Cu1 . O5 . 2.456(3) yes
Cu1 . O41 . 2.563(3) yes
Cu1 . N44 . 2.019(3) yes
Cu1 . N73 . 1.989(3) yes
Cu1 . N178 . 2.005(3) yes
O2 . H21 . 0.806 no
O2 . H22 . 0.807 no
O5 . C6 . 1.463(5) yes
O5 . C176 . 1.382(6) yes
C6 . C7 . 1.630(9) yes
C6 . H61 . 0.957 no
C6 . H62 . 0.966 no
C7 . C8 . 1.395(10) yes
C7 . H72 . 0.987 no
C7 . H71 . 0.996 no
C8 . C9 . 1.462(7) yes
C8 . H82 . 0.988 no
C8 . H81 . 0.989 no
C9 . O10 . 1.455(5) yes
C9 . H91 . 0.972 no
C9 . H92 . 0.971 no
O10 . C11 . 1.399(5) yes
C11 . C12 . 1.411(5) yes
C11 . C87 . 1.404(6) yes
C12 . C13 . 1.521(6) yes
C12 . C90 . 1.399(6) yes
C13 . C14 . 1.519(5) yes
C13 . H132 . 0.973 no
C13 . H131 . 0.966 no
C14 . C15 . 1.402(6) yes
C14 . C150 . 1.398(6) yes
C15 . O16 . 1.396(5) yes
C15 . C32 . 1.403(5) yes
O16 . C17 . 1.444(5) yes
C17 . C18 . 1.486(6) yes
C17 . H171 . 0.969 no
C17 . H172 . 0.974 no
C18 . N19 . 1.364(5) yes
C18 . N22 . 1.338(5) yes
N19 . C20 . 1.379(6) yes
N19 . C26 . 1.472(6) yes
C20 . C21 . 1.359(6) yes
C20 . H201 . 0.934 no
C21 . N22 . 1.378(5) yes
C21 . H211 . 0.928 no
C26 . H263 . 0.969 no
C26 . H262 . 0.953 no
C26 . H261 . 0.964 no
C32 . C33 . 1.521(6) yes
C32 . C148 . 1.394(6) yes
C33 . C34 . 1.526(5) yes
C33 . H331 . 0.975 no
C33 . H332 . 0.966 no
C34 . C35 . 1.403(6) yes
C34 . C130 . 1.393(5) yes
C35 . O36 . 1.397(4) yes
C35 . C66 . 1.394(5) yes
O36 . C37 . 1.440(5) yes
C37 . C38 . 1.513(5) yes
C37 . H372 . 0.968 no
C37 . H371 . 0.961 no
C38 . C39 . 1.536(5) yes
C38 . H381 . 0.969 no
C38 . H382 . 0.962 no
C39 . C40 . 1.501(6) yes
C39 . H391 . 0.979 no
C39 . H392 . 0.975 no
C40 . O41 . 1.473(4) yes
C40 . H401 . 0.966 no
C40 . H402 . 0.982 no
O41 . C42 . 1.371(5) yes
C42 . C43 . 1.429(6) yes
C42 . C51 . 1.371(6) yes
C43 . N44 . 1.377(5) yes
C43 . C48 . 1.421(6) yes
N44 . C45 . 1.341(5) yes
C45 . C46 . 1.402(7) yes
C45 . H451 . 0.938 no
C46 . C47 . 1.367(8) yes
C46 . H461 . 0.933 no
C47 . C48 . 1.415(7) yes
C47 . H471 . 0.930 no
C48 . C49 . 1.412(7) yes
C49 . C50 . 1.362(7) yes
C49 . H491 . 0.922 no
C50 . C51 . 1.416(6) yes
C50 . H501 . 0.927 no
C51 . H511 . 0.926 no
C66 . C67 . 1.531(5) yes
C66 . C128 . 1.399(5) yes
C67 . C68 . 1.522(5) yes
C67 . H671 . 0.962 no
C67 . H672 . 0.963 no
C68 . C69 . 1.404(5) yes
C68 . C110 . 1.401(5) yes
C69 . O70 . 1.401(4) yes
C69 . C85 . 1.401(5) yes
O70 . C71 . 1.448(4) yes
C71 . C72 . 1.494(5) yes
C71 . H712 . 0.968 no
C71 . H711 . 0.969 no
C72 . N73 . 1.335(5) yes
C72 . N76 . 1.351(5) yes
N73 . C74 . 1.397(5) yes
C74 . C75 . 1.346(7) yes
C74 . H741 . 0.926 no
C75 . N76 . 1.369(6) yes
C75 . H751 . 0.941 no
N76 . C77 . 1.475(6) yes
C77 . H772 . 0.957 no
C77 . H771 . 0.959 no
C77 . H773 . 0.970 no
C85 . C86 . 1.528(5) yes
C85 . C108 . 1.388(5) yes
C86 . C87 . 1.521(5) yes
C86 . H861 . 0.973 no
C86 . H862 . 0.978 no
C87 . C88 . 1.395(5) yes
C88 . C89 . 1.404(6) yes
C88 . H881 . 0.938 no
C89 . C90 . 1.389(6) yes
C89 . C92 . 1.538(6) yes
C90 . H901 . 0.931 no
C92 . C93 . 1.544(7) yes
C92 . C97 . 1.533(7) yes
C92 . C101 . 1.535(7) yes
C93 . H933 . 0.961 no
C93 . H931 . 0.966 no
C93 . H932 . 0.967 no
C97 . H971 . 0.964 no
C97 . H972 . 0.966 no
C97 . H973 . 0.965 no
C101 . H1012 . 0.959 no
C101 . H1011 . 0.950 no
C101 . H1013 . 0.956 no
C108 . C109 . 1.402(6) yes
C108 . H1081 . 0.936 no
C109 . C110 . 1.387(5) yes
C109 . C112 . 1.534(5) yes
C110 . H1101 . 0.935 no
C112 . C113 . 1.543(6) yes
C112 . C117 . 1.535(7) yes
C112 . C121 . 1.532(7) yes
C113 . H1131 . 0.959 no
C113 . H1132 . 0.964 no
C113 . H1133 . 0.968 no
C117 . H1172 . 0.963 no
C117 . H1173 . 0.969 no
C117 . H1171 . 0.962 no
C121 . H1212 . 0.962 no
C121 . H1211 . 0.963 no
C121 . H1213 . 0.963 no
C128 . C129 . 1.398(6) yes
C128 . H1281 . 0.927 no
C129 . C130 . 1.402(6) yes
C129 . C132 . 1.541(5) yes
C130 . H1301 . 0.927 no
C132 . C133 . 1.519(6) yes
C132 . C137 . 1.526(8) yes
C132 . C141 . 1.529(8) yes
C133 . H1333 . 0.972 no
C133 . H1332 . 0.967 no
C133 . H1331 . 0.964 no
C137 . H1371 . 0.962 no
C137 . H1372 . 0.966 no
C137 . H1373 . 0.962 no
C141 . H1411 . 0.961 no
C141 . H1412 . 0.965 no
C141 . H1413 . 0.955 no
C148 . C149 . 1.392(6) yes
C148 . H1481 . 0.922 no
C149 . C150 . 1.392(6) yes
C149 . C152 . 1.536(6) yes
C150 . H1501 . 0.927 no
C152 . C153 . 1.529(7) yes
C152 . C157 . 1.544(7) yes
C152 . C161 . 1.539(7) yes
C153 . H1531 . 0.955 no
C153 . H1533 . 0.961 no
C153 . H1532 . 0.961 no
C157 . H1571 . 0.956 no
C157 . H1573 . 0.964 no
C157 . H1572 . 0.959 no
C161 . H1613 . 0.963 no
C161 . H1612 . 0.964 no
C161 . H1611 . 0.967 no
C176 . C177 . 1.428(6) yes
C176 . C185 . 1.376(6) yes
C177 . N178 . 1.378(5) yes
C177 . C182 . 1.424(6) yes
N178 . C179 . 1.319(5) yes
C179 . C180 . 1.399(6) yes
C179 . H1791 . 0.922 no
C180 . C181 . 1.370(7) yes
C180 . H1801 . 0.935 no
C181 . C182 . 1.407(7) yes
C181 . H1811 . 0.932 no
C182 . C183 . 1.416(7) yes
C183 . C184 . 1.362(8) yes
C183 . H1831 . 0.923 no
C184 . C185 . 1.407(8) yes
C184 . H1841 . 0.932 no
C185 . H1851 . 0.928 no
Cl192 . O193 . 1.437(4) yes
Cl192 . O194 . 1.442(4) yes
Cl192 . O195 . 1.443(4) yes
Cl192 . O196 . 1.435(5) yes
Cl197 . O198 . 1.376(4) yes
Cl197 . O199 . 1.416(5) yes
Cl197 . O200 . 1.388(5) yes
Cl197 . O201 . 1.437(4) yes
O202 . C203 . 1.295(15) yes
O202 . C210 . 1.480(17) yes
C203 . C204 . 1.407(19) yes
C203 . H2031 . 0.976 no
C203 . H2032 . 0.976 no
C204 . H2041 . 1.031 no
C204 . H2043 . 1.029 no
C204 . H2042 . 1.028 no
C210 . C211 . 1.62(2) yes
C210 . H2101 . 0.963 no
C210 . H2102 . 0.969 no
C211 . H2111 . 1.024 no
C211 . H2112 . 1.015 no
C211 . H2113 . 1.014 no
N217 . C218 . 1.129(8) yes
C218 . C219 . 1.453(7) yes
C219 . H2191 . 0.967 no
C219 . H2193 . 0.961 no
C219 . H2192 . 0.961 no
N223 . C224 . 1.197(10) yes
C224 . C225 . 1.407(11) yes
C225 . H2251 . 0.946 no
C225 . H2253 . 0.960 no
C225 . H2252 . 0.963 no
N229 . C230 . 1.137(10) yes
C230 . C231 . 1.409(10) yes
C231 . H2311 . 0.963 no
C231 . H2312 . 0.961 no
C231 . H2313 . 0.965 no
N235 . C236 . 1.136(17) yes
C236 . C237 . 1.499(15) yes
C237 . H2371 . 0.970 no
C237 . H2372 . 0.961 no
C237 . H2373 . 0.972 no
N241 . C242 . 1.140(14) yes
C242 . C243 . 1.342(16) yes
C243 . H2431 . 0.961 no
C243 . H2432 . 0.962 no
C243 . H2433 . 0.961 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C20 . H201 . O193 . 167 0.93 2.43 3.348(9) yes
C26 . H261 . N241 . 155 0.96 2.56 3.452(9) yes
C47 . H471 . O200 1_545 156 0.93 2.60 3.467(9) yes
C45 . H451 . O198 2_666 135 0.94 2.49 3.224(9) yes
C40 . H402 . O194 1_445 144 0.98 2.59 3.435(9) yes
C39 . H392 . O2 . 136 0.98 2.56 3.328(9) yes
C77 . H771 . N235 1_445 160 0.96 2.59 3.508(9) yes
C75 . H751 . O193 1_545 149 0.94 2.43 3.280(9) yes
C71 . H712 . O41 . 147 0.97 2.45 3.308(9) yes
C67 . H671 . C71 . 126 0.96 2.57 3.223(9) yes
C6 . H61 . N223 . 154 0.96 2.52 3.412(9) yes
C181 . H1811 . O198 . 150 0.93 2.56 3.398(9) yes
C180 . H1801 . O199 2_566 149 0.94 2.51 3.344(9) yes
C225 . H2251 . O199 1_655 145 0.95 2.50 3.314(9) yes
C225 . H2253 . O201 2_666 132 0.96 2.56 3.277(9) yes
C231 . H2313 . O199 1_545 139 0.96 2.52 3.306(9) yes
C237 . H2373 . N223 . 161 0.97 2.41 3.345(9) yes
C243 . H2432 . O193 . 151 0.96 2.47 3.336(9) yes
O2 . H21 . C9 . 160 0.81 2.46 3.229(9) yes
O2 . H21 . O10 . 128 0.81 2.23 2.796(9) yes
O2 . H22 . O70 . 154 0.81 2.38 3.127(9) yes
