#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/57/7105740.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_7105740
loop_
_publ_author_name
'Tanya Ronson'
'Harriott Nowell'
'Aleema Westcott'
'Michaele Hardie'
_publ_section_title
;
 Bow-tie metallo-cryptophanes from a carboxylate derived cavitand
;
_journal_name_full               Chem.Commun.
_journal_page_first              176
_journal_paper_doi               10.1039/c0cc01284j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C111 H101 Cu3 N5 O29'
_chemical_formula_weight         2159.59
_chemical_name_common
;
di(tris(3,5-bis(methyl)benzoate)cyclotricatechylene)-
tris(dimethylformamide)tricopper(ii) dimethylformamide clathrate
;
_chemical_name_systematic
;
di{tris[3,5-bis(methyl)benzoate]cyclotricatechylene}-
tris(dimethylformamide)tricopper(ii)
dimethylformamide clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.765(4)
_cell_angle_beta                 91.139(4)
_cell_angle_gamma                92.562(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0641(11)
_cell_length_b                   18.8982(17)
_cell_length_c                   22.4670(19)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.32
_cell_volume                     5098.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            187717
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2242
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         23414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+4.0593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                20056
_reflns_number_total             23414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01284J.TXT
_cod_data_source_block           compound1
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105740
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_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 0.200163(16) 0.083726(10) 0.823077(9) 0.01564(5) Uani 1 1 d . . .
Cu2 Cu -0.019721(17) -0.007348(10) 0.744764(9) 0.01670(5) Uani 1 1 d . . .
Cu3 Cu 0.246678(16) -0.003642(10) 0.685818(8) 0.01532(5) Uani 1 1 d . . .
O1 O 0.28049(11) 0.42234(7) 0.77814(6) 0.0240(3) Uani 1 1 d . . .
O2 O 0.08231(11) 0.42073(7) 0.82321(6) 0.0271(3) Uani 1 1 d . . .
O3 O -0.33497(11) 0.24314(7) 0.67066(7) 0.0291(3) Uani 1 1 d . . .
O4 O -0.30639(11) 0.17624(7) 0.56576(7) 0.0289(3) Uani 1 1 d . . .
O5 O 0.20225(11) 0.18087(7) 0.45143(6) 0.0254(3) Uani 1 1 d . . .
O6 O 0.36634(11) 0.24867(7) 0.51256(5) 0.0243(3) Uani 1 1 d . . .
O7 O 0.06669(10) 0.14007(7) 0.83196(6) 0.0240(3) Uani 1 1 d . . .
O8 O -0.04955(11) 0.09342(6) 0.75690(6) 0.0264(3) Uani 1 1 d . . .
O9 O -0.02454(11) 0.00542(7) 0.65890(5) 0.0245(3) Uani 1 1 d . . .
O10 O 0.14884(11) 0.04296(7) 0.63476(6) 0.0293(3) Uani 1 1 d . . .
O11 O 0.33395(10) 0.08764(6) 0.69529(6) 0.0226(3) Uani 1 1 d . . .
O12 O 0.25087(11) 0.15304(7) 0.76943(6) 0.0264(3) Uani 1 1 d . . .
O13 O -0.10430(11) -0.33616(7) 0.81058(6) 0.0262(3) Uani 1 1 d . . .
O14 O -0.13879(10) -0.27214(7) 0.91696(6) 0.0243(3) Uani 1 1 d . . .
O15 O 0.29145(10) -0.08556(6) 1.05477(5) 0.0213(2) Uani 1 1 d . . .
O16 O 0.49196(10) -0.08547(6) 1.01153(5) 0.0195(2) Uani 1 1 d . . .
O17 O 0.57034(11) -0.26374(7) 0.74565(5) 0.0228(3) Uani 1 1 d . . .
O18 O 0.39905(11) -0.33193(7) 0.68900(5) 0.0246(3) Uani 1 1 d . . .
O19 O 0.17391(11) -0.10008(6) 0.67095(6) 0.0228(3) Uani 1 1 d . . .
O20 O 0.03090(12) -0.10319(7) 0.73502(6) 0.0303(3) Uani 1 1 d . . .
O21 O -0.03304(11) -0.02367(7) 0.83078(5) 0.0234(3) Uani 1 1 d . . .
O22 O 0.14189(11) 0.00641(8) 0.86538(7) 0.0325(3) Uani 1 1 d . . .
O23 O 0.34199(10) 0.03575(6) 0.82657(5) 0.0206(2) Uani 1 1 d . . .
O24 O 0.33058(11) -0.04674(7) 0.74719(6) 0.0258(3) Uani 1 1 d . . .
O25 O 0.37140(11) -0.03705(7) 0.61310(6) 0.0278(3) Uani 1 1 d . . .
O26 O 0.27060(12) 0.16676(8) 0.90422(6) 0.0310(3) Uani 1 1 d . . .
O27 O -0.21225(12) -0.03773(8) 0.73136(7) 0.0341(3) Uani 1 1 d . . .
N1 N 0.51085(15) -0.11571(10) 0.59874(7) 0.0314(4) Uani 1 1 d . . .
N2 N 0.39433(15) 0.26029(9) 0.89096(7) 0.0311(4) Uani 1 1 d . . .
N3 N -0.34409(13) 0.04544(9) 0.74985(8) 0.0298(4) Uani 1 1 d . . .
C1 C 0.13678(17) 0.45576(10) 0.57331(9) 0.0272(4) Uani 1 1 d . . .
H1A H 0.2067 0.4846 0.5703 0.033 Uiso 1 1 calc R . .
H1B H 0.0763 0.4813 0.5554 0.033 Uiso 1 1 calc R . .
C2 C 0.11297(16) 0.44890(9) 0.63954(9) 0.0241(4) Uani 1 1 d . . .
C3 C 0.20596(15) 0.44153(9) 0.67802(8) 0.0227(4) Uani 1 1 d . . .
H3 H 0.2784 0.4438 0.6623 0.027 Uiso 1 1 calc R . .
C4 C 0.19349(15) 0.43103(9) 0.73832(8) 0.0225(4) Uani 1 1 d . . .
C5 C 0.08570(16) 0.43009(9) 0.76275(8) 0.0243(4) Uani 1 1 d . . .
C6 C -0.00535(16) 0.44004(9) 0.72525(9) 0.0262(4) Uani 1 1 d . . .
H6 H -0.0773 0.4413 0.7417 0.031 Uiso 1 1 calc R . .
C7 C 0.00651(16) 0.44837(9) 0.66337(9) 0.0256(4) Uani 1 1 d . . .
C8 C -0.09970(17) 0.45457(10) 0.62546(10) 0.0300(4) Uani 1 1 d . . .
H8A H -0.0814 0.4811 0.5905 0.036 Uiso 1 1 calc R . .
H8B H -0.1535 0.4820 0.6495 0.036 Uiso 1 1 calc R . .
C9 C -0.15394(16) 0.38127(10) 0.60349(9) 0.0275(4) Uani 1 1 d . . .
C10 C -0.22261(15) 0.34806(10) 0.64438(10) 0.0279(4) Uani 1 1 d . . .
H10 H -0.2371 0.3733 0.6816 0.033 Uiso 1 1 calc R . .
C11 C -0.26975(15) 0.27934(10) 0.63181(9) 0.0268(4) Uani 1 1 d . . .
C12 C -0.25305(15) 0.24329(10) 0.57514(9) 0.0271(4) Uani 1 1 d . . .
C13 C -0.18901(15) 0.27686(10) 0.53363(9) 0.0274(4) Uani 1 1 d . . .
H13 H -0.1804 0.2534 0.4951 0.033 Uiso 1 1 calc R . .
C14 C -0.13621(15) 0.34554(10) 0.54758(9) 0.0272(4) Uani 1 1 d . . .
C15 C -0.05909(17) 0.37451(10) 0.50057(9) 0.0289(4) Uani 1 1 d . . .
H15A H -0.0915 0.3606 0.4602 0.035 Uiso 1 1 calc R . .
H15B H -0.0546 0.4271 0.5063 0.035 Uiso 1 1 calc R . .
C16 C 0.05870(16) 0.34694(10) 0.50419(8) 0.0247(4) Uani 1 1 d . . .
C17 C 0.07737(16) 0.27965(10) 0.47417(8) 0.0250(4) Uani 1 1 d . . .
H17 H 0.0191 0.2561 0.4501 0.030 Uiso 1 1 calc R . .
C18 C 0.17834(16) 0.24677(10) 0.47875(7) 0.0225(4) Uani 1 1 d . . .
C19 C 0.26708(15) 0.28363(10) 0.51239(8) 0.0220(3) Uani 1 1 d . . .
C20 C 0.25101(15) 0.35136(10) 0.53971(8) 0.0228(4) Uani 1 1 d . . .
H20 H 0.3116 0.3768 0.5605 0.027 Uiso 1 1 calc R . .
C21 C 0.14695(16) 0.38345(9) 0.53736(8) 0.0243(4) Uani 1 1 d . . .
C22 C -0.02494(16) 0.40892(10) 0.84983(9) 0.0279(4) Uani 1 1 d . . .
H22A H -0.0728 0.4484 0.8418 0.033 Uiso 1 1 calc R . .
H22B H -0.0147 0.4089 0.8937 0.033 Uiso 1 1 calc R . .
C23 C -0.08262(15) 0.33846(9) 0.82528(8) 0.0235(4) Uani 1 1 d . . .
C24 C -0.02663(14) 0.27473(9) 0.82595(8) 0.0207(3) Uani 1 1 d . . .
H24 H 0.0431 0.2743 0.8463 0.025 Uiso 1 1 calc R . .
C25 C -0.07418(14) 0.21170(9) 0.79649(8) 0.0187(3) Uani 1 1 d . . .
C26 C -0.17621(14) 0.21230(9) 0.76557(8) 0.0207(3) Uani 1 1 d . . .
H26 H -0.2059 0.1701 0.7440 0.025 Uiso 1 1 calc R . .
C27 C -0.23494(14) 0.27504(10) 0.76623(9) 0.0236(4) Uani 1 1 d . . .
C28 C -0.18782(15) 0.33727(10) 0.79696(9) 0.0263(4) Uani 1 1 d . . .
H28 H -0.2279 0.3795 0.7987 0.032 Uiso 1 1 calc R . .
C29 C -0.34395(15) 0.27575(11) 0.73064(10) 0.0291(4) Uani 1 1 d . . .
H29A H -0.4030 0.2500 0.7513 0.035 Uiso 1 1 calc R . .
H29B H -0.3655 0.3255 0.7289 0.035 Uiso 1 1 calc R . .
C30 C -0.01330(14) 0.14275(9) 0.79493(7) 0.0179(3) Uani 1 1 d . . .
C31 C -0.27631(15) 0.13089(10) 0.51354(9) 0.0269(4) Uani 1 1 d . . .
H31A H -0.2888 0.1560 0.4772 0.032 Uiso 1 1 calc R . .
H31B H -0.3251 0.0871 0.5103 0.032 Uiso 1 1 calc R . .
C32 C -0.15569(15) 0.11053(9) 0.51641(8) 0.0212(3) Uani 1 1 d . . .
C33 C -0.11406(15) 0.08048(9) 0.56700(8) 0.0197(3) Uani 1 1 d . . .
H33 H -0.1624 0.0692 0.5981 0.024 Uiso 1 1 calc R . .
C34 C -0.00045(14) 0.06724(9) 0.57139(7) 0.0178(3) Uani 1 1 d . . .
C35 C 0.07232(14) 0.08480(9) 0.52609(7) 0.0191(3) Uani 1 1 d . . .
H35 H 0.1493 0.0773 0.5301 0.023 Uiso 1 1 calc R . .
C36 C 0.03068(15) 0.11351(9) 0.47478(7) 0.0206(3) Uani 1 1 d . . .
C37 C -0.08347(15) 0.12510(9) 0.47045(8) 0.0227(4) Uani 1 1 d . . .
H37 H -0.1123 0.1433 0.4355 0.027 Uiso 1 1 calc R . .
C38 C 0.10974(16) 0.13487(10) 0.42647(8) 0.0252(4) Uani 1 1 d . . .
H38A H 0.1388 0.0916 0.4057 0.030 Uiso 1 1 calc R . .
H38B H 0.0685 0.1599 0.3967 0.030 Uiso 1 1 calc R . .
C39 C 0.04444(14) 0.03571(8) 0.62623(7) 0.0180(3) Uani 1 1 d . . .
C40 C 0.45647(15) 0.27852(10) 0.55184(8) 0.0228(4) Uani 1 1 d . . .
H40A H 0.4742 0.3281 0.5429 0.027 Uiso 1 1 calc R . .
H40B H 0.5233 0.2509 0.5443 0.027 Uiso 1 1 calc R . .
C41 C 0.42682(14) 0.27757(9) 0.61739(7) 0.0190(3) Uani 1 1 d . . .
C42 C 0.38973(14) 0.21364(9) 0.63973(7) 0.0182(3) Uani 1 1 d . . .
H42 H 0.3899 0.1702 0.6151 0.022 Uiso 1 1 calc R . .
C43 C 0.35228(13) 0.21414(9) 0.69872(7) 0.0170(3) Uani 1 1 d . . .
C44 C 0.35118(14) 0.27857(9) 0.73499(7) 0.0178(3) Uani 1 1 d . . .
H44 H 0.3225 0.2790 0.7741 0.021 Uiso 1 1 calc R . .
C45 C 0.39216(14) 0.34219(9) 0.71377(7) 0.0185(3) Uani 1 1 d . . .
C46 C 0.43088(14) 0.34081(9) 0.65498(8) 0.0197(3) Uani 1 1 d . . .
H46 H 0.4603 0.3834 0.6405 0.024 Uiso 1 1 calc R . .
C47 C 0.38887(15) 0.41234(9) 0.75284(8) 0.0228(4) Uani 1 1 d . . .
H47A H 0.4451 0.4129 0.7856 0.027 Uiso 1 1 calc R . .
H47B H 0.4081 0.4523 0.7285 0.027 Uiso 1 1 calc R . .
C48 C 0.30926(13) 0.14568(9) 0.72276(7) 0.0168(3) Uani 1 1 d . . .
C49 C 0.25766(15) -0.42856(9) 0.87592(8) 0.0223(4) Uani 1 1 d . . .
H49A H 0.2352 -0.4716 0.8496 0.027 Uiso 1 1 calc R . .
H49B H 0.2903 -0.4442 0.9131 0.027 Uiso 1 1 calc R . .
C50 C 0.15381(15) -0.38684(9) 0.89140(8) 0.0211(3) Uani 1 1 d . . .
C51 C 0.07171(15) -0.38372(9) 0.84582(8) 0.0231(4) Uani 1 1 d . . .
H51 H 0.0809 -0.4098 0.8084 0.028 Uiso 1 1 calc R . .
C52 C -0.02247(15) -0.34357(9) 0.85387(8) 0.0228(4) Uani 1 1 d . . .
C53 C -0.04028(15) -0.30814(9) 0.91080(8) 0.0223(4) Uani 1 1 d . . .
C54 C 0.03831(15) -0.31296(9) 0.95654(8) 0.0224(4) Uani 1 1 d . . .
H54 H 0.0254 -0.2904 0.9950 0.027 Uiso 1 1 calc R . .
C55 C 0.13688(15) -0.35043(9) 0.94753(8) 0.0205(3) Uani 1 1 d . . .
C56 C 0.22240(15) -0.34615(9) 0.99952(8) 0.0219(3) Uani 1 1 d . . .
H56A H 0.1827 -0.3459 1.0377 0.026 Uiso 1 1 calc R . .
H56B H 0.2669 -0.3890 0.9959 0.026 Uiso 1 1 calc R . .
C57 C 0.30072(14) -0.27960(9) 1.00103(7) 0.0190(3) Uani 1 1 d . . .
C58 C 0.26231(14) -0.21513(9) 1.02892(7) 0.0198(3) Uani 1 1 d . . .
H58 H 0.1921 -0.2158 1.0473 0.024 Uiso 1 1 calc R . .
C59 C 0.32490(14) -0.15084(9) 1.03010(7) 0.0186(3) Uani 1 1 d . . .
C60 C 0.43268(14) -0.15049(9) 1.00575(7) 0.0178(3) Uani 1 1 d . . .
C61 C 0.47207(14) -0.21420(9) 0.97987(7) 0.0183(3) Uani 1 1 d . . .
H61 H 0.5450 -0.2142 0.9646 0.022 Uiso 1 1 calc R . .
C62 C 0.40654(14) -0.27894(9) 0.97566(7) 0.0187(3) Uani 1 1 d . . .
C63 C 0.45678(15) -0.34427(9) 0.94277(8) 0.0206(3) Uani 1 1 d . . .
H63A H 0.5376 -0.3429 0.9517 0.025 Uiso 1 1 calc R . .
H63B H 0.4234 -0.3879 0.9579 0.025 Uiso 1 1 calc R . .
C64 C 0.43759(15) -0.34765(9) 0.87485(8) 0.0199(3) Uani 1 1 d . . .
C65 C 0.51396(15) -0.30809(9) 0.84170(8) 0.0208(3) Uani 1 1 d . . .
H65 H 0.5771 -0.2847 0.8619 0.025 Uiso 1 1 calc R . .
C66 C 0.49933(15) -0.30240(9) 0.78037(8) 0.0204(3) Uani 1 1 d . . .
C67 C 0.40730(15) -0.33969(9) 0.75002(8) 0.0214(3) Uani 1 1 d . . .
C68 C 0.33507(15) -0.38170(9) 0.78195(8) 0.0220(3) Uani 1 1 d . . .
H68 H 0.2763 -0.4089 0.7610 0.026 Uiso 1 1 calc R . .
C70 C 0.34682(15) -0.38504(9) 0.84463(8) 0.0208(3) Uani 1 1 d . . .
C71 C 0.29960(16) -0.36151(9) 0.65694(8) 0.0238(4) Uani 1 1 d . . .
H71A H 0.2894 -0.4124 0.6639 0.029 Uiso 1 1 calc R . .
H71B H 0.3095 -0.3584 0.6136 0.029 Uiso 1 1 calc R . .
C72 C 0.19538(16) -0.32325(9) 0.67602(8) 0.0217(3) Uani 1 1 d . . .
C73 C 0.19359(15) -0.24876(9) 0.67567(7) 0.0207(3) Uani 1 1 d . . .
H73 H 0.2543 -0.2230 0.6601 0.025 Uiso 1 1 calc R . .
C74 C 0.10208(15) -0.21238(9) 0.69837(7) 0.0198(3) Uani 1 1 d . . .
C75 C 0.01200(15) -0.25010(9) 0.72185(8) 0.0216(3) Uani 1 1 d . . .
H75 H -0.0487 -0.2252 0.7380 0.026 Uiso 1 1 calc R . .
C76 C 0.01186(15) -0.32456(9) 0.72141(8) 0.0219(4) Uani 1 1 d . . .
C77 C 0.10308(16) -0.36054(9) 0.69789(8) 0.0237(4) Uani 1 1 d . . .
H77 H 0.1024 -0.4109 0.6967 0.028 Uiso 1 1 calc R . .
C78 C -0.08392(16) -0.36449(10) 0.74992(8) 0.0261(4) Uani 1 1 d . . .
H78A H -0.1522 -0.3619 0.7252 0.031 Uiso 1 1 calc R . .
H78B H -0.0667 -0.4152 0.7502 0.031 Uiso 1 1 calc R . .
C79 C 0.10287(15) -0.13160(9) 0.70133(7) 0.0193(3) Uani 1 1 d . . .
C80 C -0.14839(14) -0.22425(9) 0.97049(8) 0.0213(3) Uani 1 1 d . . .
H80A H -0.1357 -0.2506 1.0061 0.026 Uiso 1 1 calc R . .
H80B H -0.2246 -0.2070 0.9722 0.026 Uiso 1 1 calc R . .
C81 C -0.06536(14) -0.16073(9) 0.97195(8) 0.0190(3) Uani 1 1 d . . .
C82 C -0.05370(14) -0.12095(9) 0.92197(7) 0.0188(3) Uani 1 1 d . . .
H82 H -0.1028 -0.1303 0.8884 0.023 Uiso 1 1 calc R . .
C83 C 0.03110(14) -0.06723(9) 0.92195(7) 0.0181(3) Uani 1 1 d . . .
C84 C 0.10556(14) -0.05415(9) 0.97094(7) 0.0188(3) Uani 1 1 d . . .
H84 H 0.1642 -0.0190 0.9700 0.023 Uiso 1 1 calc R . .
C85 C 0.09341(14) -0.09299(9) 1.02127(7) 0.0185(3) Uani 1 1 d . . .
C86 C 0.00627(14) -0.14481(9) 1.02177(7) 0.0200(3) Uani 1 1 d . . .
H86 H -0.0044 -0.1696 1.0565 0.024 Uiso 1 1 calc R . .
C87 C 0.17671(15) -0.08066(10) 1.07341(8) 0.0220(3) Uani 1 1 d . . .
H87A H 0.1672 -0.0330 1.0939 0.026 Uiso 1 1 calc R . .
H87B H 0.1609 -0.1163 1.1024 0.026 Uiso 1 1 calc R . .
C88 C 0.04700(14) -0.02459(9) 0.86822(7) 0.0190(3) Uani 1 1 d . . .
C89 C 0.59419(14) -0.07821(9) 0.97840(7) 0.0184(3) Uani 1 1 d . . .
H89A H 0.6462 -0.1140 0.9900 0.022 Uiso 1 1 calc R . .
H89B H 0.6298 -0.0305 0.9889 0.022 Uiso 1 1 calc R . .
C90 C 0.57160(13) -0.08831(9) 0.91120(7) 0.0171(3) Uani 1 1 d . . .
C91 C 0.48888(14) -0.04938(9) 0.88557(7) 0.0170(3) Uani 1 1 d . . .
H91 H 0.4527 -0.0139 0.9094 0.020 Uiso 1 1 calc R . .
C92 C 0.45978(13) -0.06293(9) 0.82475(7) 0.0163(3) Uani 1 1 d . . .
C93 C 0.51264(14) -0.11609(9) 0.78936(7) 0.0178(3) Uani 1 1 d . . .
H93 H 0.4909 -0.1262 0.7486 0.021 Uiso 1 1 calc R . .
C94 C 0.59706(14) -0.15421(9) 0.81398(7) 0.0176(3) Uani 1 1 d . . .
C95 C 0.62636(13) -0.13912(9) 0.87463(7) 0.0181(3) Uani 1 1 d . . .
H95 H 0.6846 -0.1638 0.8914 0.022 Uiso 1 1 calc R . .
C96 C 0.65193(14) -0.21361(9) 0.77649(8) 0.0209(3) Uani 1 1 d . . .
H96A H 0.6997 -0.1925 0.7467 0.025 Uiso 1 1 calc R . .
H96B H 0.6998 -0.2394 0.8028 0.025 Uiso 1 1 calc R . .
C97 C 0.37026(13) -0.02096(9) 0.79758(7) 0.0164(3) Uani 1 1 d . . .
C98 C 0.41878(16) -0.09141(10) 0.62469(8) 0.0246(4) Uani 1 1 d . . .
H98 H 0.3872 -0.1183 0.6546 0.030 Uiso 1 1 calc R . .
C99 C 0.5635(3) -0.17810(16) 0.61926(11) 0.0591(8) Uani 1 1 d . . .
H99A H 0.6354 -0.1634 0.6386 0.089 Uiso 1 1 calc R . .
H99B H 0.5748 -0.2124 0.5850 0.089 Uiso 1 1 calc R . .
H99C H 0.5156 -0.2002 0.6479 0.089 Uiso 1 1 calc R . .
C100 C 0.5666(2) -0.07745(14) 0.55228(10) 0.0413(5) Uani 1 1 d . . .
H10A H 0.5285 -0.0337 0.5467 0.062 Uiso 1 1 calc R . .
H10B H 0.5644 -0.1077 0.5146 0.062 Uiso 1 1 calc R . .
H10C H 0.6440 -0.0655 0.5647 0.062 Uiso 1 1 calc R . .
C101 C 0.36399(17) 0.19075(11) 0.89157(8) 0.0290(4) Uani 1 1 d . . .
H101 H 0.4186 0.1574 0.8815 0.035 Uiso 1 1 calc R . .
C102 C 0.5074(2) 0.28354(14) 0.87693(10) 0.0429(6) Uani 1 1 d . . .
H10D H 0.5535 0.2422 0.8720 0.064 Uiso 1 1 calc R . .
H10E H 0.5382 0.3167 0.9096 0.064 Uiso 1 1 calc R . .
H10F H 0.5061 0.3074 0.8398 0.064 Uiso 1 1 calc R . .
C103 C 0.3148(3) 0.31547(13) 0.90561(11) 0.0490(6) Uani 1 1 d . . .
H10G H 0.2409 0.2931 0.9099 0.074 Uiso 1 1 calc R . .
H10H H 0.3126 0.3475 0.8735 0.074 Uiso 1 1 calc R . .
H10I H 0.3380 0.3426 0.9432 0.074 Uiso 1 1 calc R . .
C104 C -0.26723(16) 0.00088(11) 0.76608(9) 0.0299(4) Uani 1 1 d . . .
H104 H -0.2537 -0.0013 0.8077 0.036 Uiso 1 1 calc R . .
C105 C -0.3718(2) 0.05285(13) 0.68719(10) 0.0411(5) Uani 1 1 d . . .
H10J H -0.3294 0.0197 0.6618 0.062 Uiso 1 1 calc R . .
H10K H -0.3531 0.1017 0.6779 0.062 Uiso 1 1 calc R . .
H10L H -0.4513 0.0422 0.6799 0.062 Uiso 1 1 calc R . .
C106 C -0.39954(18) 0.09144(12) 0.79522(11) 0.0375(5) Uani 1 1 d . . .
H10M H -0.3882 0.0739 0.8346 0.056 Uiso 1 1 calc R . .
H10N H -0.4792 0.0908 0.7856 0.056 Uiso 1 1 calc R . .
H10O H -0.3681 0.1402 0.7956 0.056 Uiso 1 1 calc R . .
N4 N 0.6736(2) 0.52376(11) 0.90088(12) 0.0551(6) Uani 1 1 d . . .
C108 C 0.7418(4) 0.5512(2) 0.9507(2) 0.0910(12) Uani 1 1 d . A .
H10P H 0.8093 0.5244 0.9520 0.136 Uiso 1 1 calc R . .
H10Q H 0.7011 0.5468 0.9876 0.136 Uiso 1 1 calc R . .
H10R H 0.7619 0.6014 0.9468 0.136 Uiso 1 1 calc R . .
C109 C 0.7013(4) 0.5396(2) 0.8443(2) 0.0984(14) Uani 0.50 1 d P A 1
H109 H 0.7340 0.5857 0.8410 0.118 Uiso 0.50 1 calc PR A 1
C107 C 0.5782(4) 0.4847(3) 0.9108(2) 0.1092(17) Uani 0.50 1 d P A 1
H10S H 0.5186 0.4978 0.8842 0.164 Uiso 0.50 1 calc PR A 1
H10T H 0.5569 0.4943 0.9524 0.164 Uiso 0.50 1 calc PR A 1
H10U H 0.5911 0.4339 0.9029 0.164 Uiso 0.50 1 calc PR A 1
O28 O 0.6885(7) 0.4999(4) 0.7954(3) 0.135(3) Uani 0.50 1 d P A 1
O28A O 0.5384(4) 0.4777(2) 0.9642(2) 0.0828(15) Uani 0.50 1 d P A 2
N203 N 0.6222(3) 0.56448(13) 0.62427(13) 0.0731(8) Uani 1 1 d . . .
C111 C 0.6189(3) 0.54186(16) 0.68200(14) 0.0591(7) Uani 0.50 1 d P B 2
H11A H 0.5506 0.5128 0.6862 0.089 Uiso 0.50 1 calc PR B 2
H11B H 0.6204 0.5834 0.7113 0.089 Uiso 0.50 1 calc PR B 2
H11C H 0.6833 0.5136 0.6889 0.089 Uiso 0.50 1 calc PR B 2
O29 O 0.6184(3) 0.48303(17) 0.69989(18) 0.0528(9) Uani 0.50 1 d P B 1
C110 C 0.6563(4) 0.63539(18) 0.61614(15) 0.0824(12) Uani 1 1 d . B .
H11D H 0.6502 0.6648 0.6539 0.124 Uiso 1 1 calc R . .
H11E H 0.6088 0.6535 0.5855 0.124 Uiso 1 1 calc R . .
H11F H 0.7335 0.6371 0.6034 0.124 Uiso 1 1 calc R . .
C113 C 0.6359(5) 0.5091(3) 0.5753(3) 0.0557(14) Uani 0.50 1 d P B 1
H11G H 0.6507 0.4640 0.5919 0.084 Uiso 0.50 1 calc PR B 1
H11H H 0.6983 0.5231 0.5508 0.084 Uiso 0.50 1 calc PR B 1
H11I H 0.5679 0.5033 0.5504 0.084 Uiso 0.50 1 calc PR B 1
O29A O 0.4503(5) 0.4933(3) 0.5876(3) 0.0916(17) Uani 0.50 1 d P B 2
C112 C 0.5240(11) 0.5441(4) 0.5830(4) 0.123(4) Uani 0.50 1 d P B 2
H112 H 0.5153 0.5718 0.5499 0.148 Uiso 0.50 1 calc PR B 2
C19A C 0.7013(4) 0.5396(2) 0.8443(2) 0.0984(14) Uani 0.50 1 d P A 2
H19A H 0.7419 0.5858 0.8464 0.148 Uiso 0.50 1 calc PR A 2
H19B H 0.6335 0.5413 0.8198 0.148 Uiso 0.50 1 calc PR A 2
H19C H 0.7481 0.5028 0.8264 0.148 Uiso 0.50 1 calc PR A 2
C17A C 0.5782(4) 0.4847(3) 0.9108(2) 0.1092(17) Uani 0.50 1 d P A 2
H17A H 0.5387 0.4613 0.8772 0.131 Uiso 0.50 1 calc PR A 2
C11A C 0.6189(3) 0.54186(16) 0.68200(14) 0.0591(7) Uani 0.50 1 d P B 1
H11J H 0.6166 0.5794 0.7127 0.071 Uiso 0.50 1 calc PR B 1
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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O22 Cu1 O12 171.23(6) . . ?
O22 Cu1 O7 95.02(6) . . ?
O12 Cu1 O7 85.83(6) . . ?
O22 Cu1 O23 85.02(6) . . ?
O12 Cu1 O23 95.55(5) . . ?
O7 Cu1 O23 170.69(5) . . ?
O22 Cu1 O26 101.73(6) . . ?
O12 Cu1 O26 87.04(5) . . ?
O7 Cu1 O26 82.70(5) . . ?
O23 Cu1 O26 88.17(5) . . ?
O20 Cu2 O8 172.15(6) . . ?
O20 Cu2 O9 94.90(6) . . ?
O8 Cu2 O9 86.27(6) . . ?
O20 Cu2 O21 85.62(6) . . ?
O8 Cu2 O21 94.10(5) . . ?
O9 Cu2 O21 173.49(5) . . ?
O20 Cu2 O27 96.84(6) . . ?
O8 Cu2 O27 90.99(5) . . ?
O9 Cu2 O27 84.76(5) . . ?
O21 Cu2 O27 88.73(5) . . ?
O10 Cu3 O24 171.32(6) . . ?
O10 Cu3 O11 86.07(6) . . ?
O24 Cu3 O11 94.50(5) . . ?
O10 Cu3 O19 96.38(6) . . ?
O24 Cu3 O19 84.03(5) . . ?
O11 Cu3 O19 173.21(5) . . ?
O10 Cu3 O25 96.40(6) . . ?
O24 Cu3 O25 92.28(5) . . ?
O11 Cu3 O25 85.80(5) . . ?
O19 Cu3 O25 87.63(5) . . ?
C4 O1 C47 116.80(14) . . ?
C5 O2 C22 118.62(15) . . ?
C11 O3 C29 117.12(15) . . ?
C12 O4 C31 117.70(15) . . ?
C18 O5 C38 117.76(14) . . ?
C19 O6 C40 118.42(14) . . ?
C30 O7 Cu1 128.03(11) . . ?
C30 O8 Cu2 132.65(11) . . ?
C39 O9 Cu2 131.02(11) . . ?
C39 O10 Cu3 130.85(12) . . ?
C48 O11 Cu3 128.77(11) . . ?
C48 O12 Cu1 130.40(11) . . ?
C52 O13 C78 117.51(14) . . ?
C53 O14 C80 116.95(13) . . ?
C59 O15 C87 118.08(13) . . ?
C60 O16 C89 118.36(13) . . ?
C66 O17 C96 117.85(13) . . ?
C67 O18 C71 117.73(14) . . ?
C79 O19 Cu3 129.82(11) . . ?
C79 O20 Cu2 131.94(12) . . ?
C88 O21 Cu2 125.82(11) . . ?
C88 O22 Cu1 134.37(12) . . ?
C97 O23 Cu1 129.00(11) . . ?
C97 O24 Cu3 131.17(11) . . ?
C98 O25 Cu3 111.54(12) . . ?
C101 O26 Cu1 109.16(12) . . ?
C104 O27 Cu2 110.45(12) . . ?
C98 N1 C99 120.70(18) . . ?
C98 N1 C100 121.18(17) . . ?
C99 N1 C100 117.96(18) . . ?
C101 N2 C102 121.49(19) . . ?
C101 N2 C103 120.83(19) . . ?
C102 N2 C103 117.7(2) . . ?
C104 N3 C105 121.76(19) . . ?
C104 N3 C106 120.65(18) . . ?
C105 N3 C106 117.52(18) . . ?
C2 C1 C21 113.03(14) . . ?
C2 C1 H1A 109.0 . . ?
C21 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C21 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 119.05(17) . . ?
C7 C2 C1 124.12(17) . . ?
C3 C2 C1 116.83(17) . . ?
C4 C3 C2 121.66(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O1 C4 C3 124.64(17) . . ?
O1 C4 C5 115.78(16) . . ?
C3 C4 C5 119.57(17) . . ?
O2 C5 C6 126.21(18) . . ?
O2 C5 C4 115.16(16) . . ?
C6 C5 C4 118.62(18) . . ?
C5 C6 C7 122.02(18) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.01(17) . . ?
C2 C7 C8 123.20(18) . . ?
C6 C7 C8 117.77(18) . . ?
C7 C8 C9 112.36(14) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 119.12(18) . . ?
C14 C9 C8 124.42(19) . . ?
C10 C9 C8 116.42(18) . . ?
C11 C10 C9 122.12(19) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O3 C11 C10 124.86(19) . . ?
O3 C11 C12 116.20(17) . . ?
C10 C11 C12 118.92(19) . . ?
O4 C12 C13 125.79(19) . . ?
O4 C12 C11 114.95(18) . . ?
C13 C12 C11 119.23(17) . . ?
C12 C13 C14 121.81(19) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 118.66(19) . . ?
C9 C14 C15 123.95(17) . . ?
C13 C14 C15 117.35(18) . . ?
C16 C15 C14 112.78(14) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C21 C16 C17 118.67(17) . . ?
C21 C16 C15 123.65(17) . . ?
C17 C16 C15 117.63(16) . . ?
C18 C17 C16 122.41(17) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
O5 C18 C17 125.70(16) . . ?
O5 C18 C19 115.56(16) . . ?
C17 C18 C19 118.71(17) . . ?
O6 C19 C20 125.55(16) . . ?
O6 C19 C18 115.20(16) . . ?
C20 C19 C18 119.18(17) . . ?
C19 C20 C21 122.12(17) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 118.77(17) . . ?
C16 C21 C1 123.82(17) . . ?
C20 C21 C1 117.38(16) . . ?
O2 C22 C23 112.04(15) . . ?
O2 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
O2 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 119.06(16) . . ?
C28 C23 C22 120.54(16) . . ?
C24 C23 C22 120.15(16) . . ?
C25 C24 C23 119.87(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.30(15) . . ?
C26 C25 C30 118.91(15) . . ?
C24 C25 C30 120.72(15) . . ?
C25 C26 C27 120.43(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 118.71(16) . . ?
C28 C27 C29 121.20(16) . . ?
C26 C27 C29 119.98(16) . . ?
C27 C28 C23 121.48(16) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
O3 C29 C27 111.80(15) . . ?
O3 C29 H29A 109.3 . . ?
C27 C29 H29A 109.3 . . ?
O3 C29 H29B 109.3 . . ?
C27 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O7 C30 O8 126.80(15) . . ?
O7 C30 C25 117.20(15) . . ?
O8 C30 C25 116.00(15) . . ?
O4 C31 C32 112.39(14) . . ?
O4 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
O4 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C37 C32 C33 119.18(16) . . ?
C37 C32 C31 120.61(16) . . ?
C33 C32 C31 120.11(17) . . ?
C32 C33 C34 119.68(16) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.69(15) . . ?
C33 C34 C39 119.58(15) . . ?
C35 C34 C39 119.71(15) . . ?
C36 C35 C34 119.85(16) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 118.80(16) . . ?
C37 C36 C38 121.10(15) . . ?
C35 C36 C38 120.04(16) . . ?
C32 C37 C36 121.73(15) . . ?
C32 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
O5 C38 C36 111.71(14) . . ?
O5 C38 H38A 109.3 . . ?
C36 C38 H38A 109.3 . . ?
O5 C38 H38B 109.3 . . ?
C36 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
O9 C39 O10 126.70(15) . . ?
O9 C39 C34 117.74(15) . . ?
O10 C39 C34 115.56(15) . . ?
O6 C40 C41 111.70(14) . . ?
O6 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
O6 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C46 C41 C42 119.59(15) . . ?
C46 C41 C40 120.44(15) . . ?
C42 C41 C40 119.88(15) . . ?
C41 C42 C43 119.72(15) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.12(15) . . ?
C42 C43 C48 120.14(15) . . ?
C44 C43 C48 119.71(15) . . ?
C45 C44 C43 120.44(15) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 118.83(15) . . ?
C44 C45 C47 120.33(15) . . ?
C46 C45 C47 120.76(15) . . ?
C41 C46 C45 121.16(15) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O1 C47 C45 111.86(14) . . ?
O1 C47 H47A 109.2 . . ?
C45 C47 H47A 109.2 . . ?
O1 C47 H47B 109.2 . . ?
C45 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O11 C48 O12 126.44(16) . . ?
O11 C48 C43 117.87(15) . . ?
O12 C48 C43 115.68(14) . . ?
C50 C49 C70 113.28(14) . . ?
C50 C49 H49A 108.9 . . ?
C70 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C70 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C55 C50 C51 118.24(16) . . ?
C55 C50 C49 124.00(16) . . ?
C51 C50 C49 117.75(16) . . ?
C52 C51 C50 122.47(17) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
O13 C52 C51 125.54(17) . . ?
O13 C52 C53 115.41(16) . . ?
C51 C52 C53 119.02(16) . . ?
C54 C53 O14 124.84(16) . . ?
C54 C53 C52 118.78(16) . . ?
O14 C53 C52 116.35(16) . . ?
C53 C54 C55 122.23(17) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C50 C55 C54 119.12(16) . . ?
C50 C55 C56 123.34(16) . . ?
C54 C55 C56 117.49(16) . . ?
C57 C56 C55 112.65(14) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C62 C57 C58 118.83(16) . . ?
C62 C57 C56 123.67(15) . . ?
C58 C57 C56 117.49(15) . . ?
C59 C58 C57 122.00(16) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
O15 C59 C58 125.24(15) . . ?
O15 C59 C60 115.64(15) . . ?
C58 C59 C60 119.11(15) . . ?
O16 C60 C61 125.29(15) . . ?
O16 C60 C59 115.69(14) . . ?
C61 C60 C59 118.99(15) . . ?
C60 C61 C62 122.14(16) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C61 118.80(15) . . ?
C57 C62 C63 124.15(15) . . ?
C61 C62 C63 117.04(15) . . ?
C64 C63 C62 112.64(13) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C70 C64 C65 119.03(16) . . ?
C70 C64 C63 123.59(16) . . ?
C65 C64 C63 117.33(16) . . ?
C66 C65 C64 122.21(17) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
O17 C66 C65 124.88(16) . . ?
O17 C66 C67 116.45(15) . . ?
C65 C66 C67 118.65(16) . . ?
O18 C67 C68 125.48(16) . . ?
O18 C67 C66 115.23(16) . . ?
C68 C67 C66 119.27(16) . . ?
C67 C68 C70 122.16(17) . . ?
C67 C68 H68 118.9 . . ?
C70 C68 H68 118.9 . . ?
C64 C70 C68 118.52(16) . . ?
C64 C70 C49 123.68(16) . . ?
C68 C70 C49 117.79(16) . . ?
O18 C71 C72 112.73(14) . . ?
O18 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
O18 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C73 C72 C77 118.90(16) . . ?
C73 C72 C71 119.82(16) . . ?
C77 C72 C71 121.14(15) . . ?
C74 C73 C72 120.20(17) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 120.27(16) . . ?
C75 C74 C79 119.35(16) . . ?
C73 C74 C79 120.28(16) . . ?
C76 C75 C74 120.06(17) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 119.23(17) . . ?
C75 C76 C78 119.44(16) . . ?
C77 C76 C78 121.22(16) . . ?
C76 C77 C72 121.28(16) . . ?
C76 C77 H77 119.4 . . ?
C72 C77 H77 119.4 . . ?
O13 C78 C76 112.85(14) . . ?
O13 C78 H78A 109.0 . . ?
C76 C78 H78A 109.0 . . ?
O13 C78 H78B 109.0 . . ?
C76 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
O19 C79 O20 127.11(16) . . ?
O19 C79 C74 117.72(15) . . ?
O20 C79 C74 115.17(16) . . ?
O14 C80 C81 111.94(14) . . ?
O14 C80 H80A 109.2 . . ?
C81 C80 H80A 109.2 . . ?
O14 C80 H80B 109.2 . . ?
C81 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C86 C81 C82 119.23(16) . . ?
C86 C81 C80 119.89(15) . . ?
C82 C81 C80 120.71(15) . . ?
C81 C82 C83 119.76(16) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C84 C83 C82 120.41(15) . . ?
C84 C83 C88 118.68(15) . . ?
C82 C83 C88 120.86(15) . . ?
C85 C84 C83 120.07(16) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 119.14(15) . . ?
C84 C85 C87 120.02(16) . . ?
C86 C85 C87 120.81(15) . . ?
C81 C86 C85 121.27(15) . . ?
C81 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
O15 C87 C85 112.80(13) . . ?
O15 C87 H87A 109.0 . . ?
C85 C87 H87A 109.0 . . ?
O15 C87 H87B 109.0 . . ?
C85 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
O22 C88 O21 126.54(16) . . ?
O22 C88 C83 115.02(15) . . ?
O21 C88 C83 118.44(15) . . ?
O16 C89 C90 111.41(13) . . ?
O16 C89 H89A 109.3 . . ?
C90 C89 H89A 109.3 . . ?
O16 C89 H89B 109.3 . . ?
C90 C89 H89B 109.3 . . ?
H89A C89 H89B 108.0 . . ?
C95 C90 C91 119.03(15) . . ?
C95 C90 C89 121.48(14) . . ?
C91 C90 C89 119.36(15) . . ?
C92 C91 C90 120.03(15) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 120.04(15) . . ?
C91 C92 C97 119.67(14) . . ?
C93 C92 C97 120.29(14) . . ?
C94 C93 C92 120.55(15) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C93 118.60(15) . . ?
C95 C94 C96 120.50(15) . . ?
C93 C94 C96 120.83(15) . . ?
C94 C95 C90 121.67(15) . . ?
C94 C95 H95 119.2 . . ?
C90 C95 H95 119.2 . . ?
O17 C96 C94 112.01(13) . . ?
O17 C96 H96A 109.2 . . ?
C94 C96 H96A 109.2 . . ?
O17 C96 H96B 109.2 . . ?
C94 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
O24 C97 O23 126.27(15) . . ?
O24 C97 C92 115.68(14) . . ?
O23 C97 C92 118.05(14) . . ?
O25 C98 N1 125.86(18) . . ?
O25 C98 H98 117.1 . . ?
N1 C98 H98 117.1 . . ?
N1 C99 H99A 109.5 . . ?
N1 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N1 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N1 C100 H10A 109.5 . . ?
N1 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N1 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O26 C101 N2 125.43(19) . . ?
O26 C101 H101 117.3 . . ?
N2 C101 H101 117.3 . . ?
N2 C102 H10D 109.5 . . ?
N2 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N2 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N2 C103 H10G 109.5 . . ?
N2 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
N2 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O27 C104 N3 125.7(2) . . ?
O27 C104 H104 117.1 . . ?
N3 C104 H104 117.1 . . ?
N3 C105 H10J 109.5 . . ?
N3 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
N3 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
N3 C106 H10M 109.5 . . ?
N3 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
N3 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C107 N4 C109 121.2(4) . . ?
C107 N4 C108 118.9(3) . . ?
C109 N4 C108 119.8(3) . . ?
N4 C108 H10P 109.5 . . ?
N4 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
N4 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
O28 C109 N4 128.1(5) . . ?
O28 C109 H109 115.9 . . ?
N4 C109 H109 115.9 . . ?
N4 C107 H10S 109.5 . . ?
N4 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
N4 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C111 N203 C110 119.7(3) . . ?
C111 N203 C113 116.4(3) . . ?
C110 N203 C113 119.0(3) . . ?
C111 N203 C112 117.6(5) . . ?
C110 N203 C112 107.9(4) . . ?
C113 N203 C112 62.2(5) . . ?
N203 C111 H11A 109.5 . . ?
N203 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
N203 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N203 C110 H11D 109.5 . . ?
N203 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N203 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
N203 C113 H11G 109.5 . . ?
N203 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
N203 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
O29A C112 N203 127.2(7) . . ?
O29A C112 H112 116.4 . . ?
N203 C112 H112 116.4 . . ?
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 O22 1.9231(13) . ?
Cu1 O12 1.9398(13) . ?
Cu1 O7 1.9742(12) . ?
Cu1 O23 1.9750(12) . ?
Cu1 O26 2.4191(14) . ?
Cu2 O20 1.9339(13) . ?
Cu2 O8 1.9518(12) . ?
Cu2 O9 1.9640(12) . ?
Cu2 O21 1.9905(12) . ?
Cu2 O27 2.3748(15) . ?
Cu3 O10 1.9214(12) . ?
Cu3 O24 1.9478(12) . ?
Cu3 O11 1.9741(12) . ?
Cu3 O19 1.9870(12) . ?
Cu3 O25 2.3115(14) . ?
O1 C4 1.390(2) . ?
O1 C47 1.450(2) . ?
O2 C5 1.385(2) . ?
O2 C22 1.452(2) . ?
O3 C11 1.388(2) . ?
O3 C29 1.443(3) . ?
O4 C12 1.393(2) . ?
O4 C31 1.456(2) . ?
O5 C18 1.387(2) . ?
O5 C38 1.457(2) . ?
O6 C19 1.393(2) . ?
O6 C40 1.450(2) . ?
O7 C30 1.267(2) . ?
O8 C30 1.267(2) . ?
O9 C39 1.269(2) . ?
O10 C39 1.270(2) . ?
O11 C48 1.264(2) . ?
O12 C48 1.276(2) . ?
O13 C52 1.392(2) . ?
O13 C78 1.452(2) . ?
O14 C53 1.399(2) . ?
O14 C80 1.454(2) . ?
O15 C59 1.390(2) . ?
O15 C87 1.459(2) . ?
O16 C60 1.389(2) . ?
O16 C89 1.460(2) . ?
O17 C66 1.393(2) . ?
O17 C96 1.458(2) . ?
O18 C67 1.393(2) . ?
O18 C71 1.452(2) . ?
O19 C79 1.265(2) . ?
O20 C79 1.271(2) . ?
O21 C88 1.270(2) . ?
O22 C88 1.268(2) . ?
O23 C97 1.271(2) . ?
O24 C97 1.271(2) . ?
O25 C98 1.241(2) . ?
O26 C101 1.243(3) . ?
O27 C104 1.245(3) . ?
N1 C98 1.346(3) . ?
N1 C99 1.467(3) . ?
N1 C100 1.475(3) . ?
N2 C101 1.350(3) . ?
N2 C102 1.463(3) . ?
N2 C103 1.470(3) . ?
N3 C104 1.345(3) . ?
N3 C105 1.460(3) . ?
N3 C106 1.474(3) . ?
C1 C2 1.536(3) . ?
C1 C21 1.540(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.401(3) . ?
C2 C3 1.421(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.421(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.539(3) . ?
C8 C9 1.544(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.401(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.428(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.540(3) . ?
C15 C16 1.538(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.408(3) . ?
C16 C17 1.419(3) . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(2) . ?
C19 C20 1.396(3) . ?
C20 C21 1.420(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.407(3) . ?
C23 C24 1.408(2) . ?
C24 C25 1.407(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(2) . ?
C25 C30 1.522(2) . ?
C26 C27 1.407(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(3) . ?
C27 C29 1.527(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.523(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.401(3) . ?
C32 C33 1.406(2) . ?
C33 C34 1.407(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(2) . ?
C34 C39 1.513(2) . ?
C35 C36 1.407(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(3) . ?
C36 C38 1.526(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C41 1.524(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.403(2) . ?
C41 C42 1.405(2) . ?
C42 C43 1.408(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.409(2) . ?
C43 C48 1.517(2) . ?
C44 C45 1.403(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(2) . ?
C45 C47 1.530(2) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 C50 1.540(2) . ?
C49 C70 1.541(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C55 1.408(3) . ?
C50 C51 1.417(3) . ?
C51 C52 1.401(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.418(3) . ?
C53 C54 1.396(3) . ?
C54 C55 1.420(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.538(2) . ?
C56 C57 1.537(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.408(2) . ?
C57 C58 1.424(2) . ?
C58 C59 1.400(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.421(2) . ?
C60 C61 1.400(2) . ?
C61 C62 1.422(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.540(2) . ?
C63 C64 1.534(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C70 1.408(3) . ?
C64 C65 1.422(3) . ?
C65 C66 1.399(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.419(3) . ?
C67 C68 1.401(3) . ?
C68 C70 1.419(2) . ?
C68 H68 0.9500 . ?
C71 C72 1.529(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.410(2) . ?
C72 C77 1.410(3) . ?
C73 C74 1.408(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.408(3) . ?
C74 C79 1.522(2) . ?
C75 C76 1.406(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.408(3) . ?
C76 C78 1.532(3) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C80 C81 1.526(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C86 1.405(2) . ?
C81 C82 1.408(2) . ?
C82 C83 1.409(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(2) . ?
C83 C88 1.517(2) . ?
C84 C85 1.405(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.405(2) . ?
C85 C87 1.524(2) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C89 C90 1.523(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C95 1.407(2) . ?
C90 C91 1.408(2) . ?
C91 C92 1.404(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.412(2) . ?
C92 C97 1.516(2) . ?
C93 C94 1.404(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.404(2) . ?
C94 C96 1.529(2) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 0.9500 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H104 0.9500 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
N4 C107 1.372(4) . ?
N4 C109 1.374(5) . ?
N4 C108 1.424(4) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 O28 1.279(9) . ?
C109 H109 0.9500 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
N203 C111 1.400(4) . ?
N203 C110 1.412(4) . ?
N203 C113 1.472(6) . ?
N203 C112 1.506(11) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
O29A C112 1.291(11) . ?
C112 H112 0.9500 . ?
