#------------------------------------------------------------------------------
#$Date: 2015-06-16 09:52:44 +0200 (mar 16 de jun de 2015) $
#$Revision: 139258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117305.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_7117305
loop_
_publ_author_name
'Gellert Mezei'
_publ_section_title
;
 Incarceration of one or two phosphate or arsenate species within
 nanojars, capped nanojars and nanohelicages: helical chirality from two
 closely-spaced, head-to-head PO4³⁻ or AsO4³⁻ ions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10341
_journal_paper_doi               10.1039/C5cc03005F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C117 H196 Cu30 N61 O42 P'
_chemical_formula_weight         5066.51
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9142(3)
_cell_length_b                   28.2823(4)
_cell_length_c                   33.9811(5)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.17
_cell_volume                     18385.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            296310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         1.248
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       prism
_exptl_crystal_F_000             10184
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-butyl acetate, methanol'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.439
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2207
_refine_ls_number_reflns         37767
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+702.3137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                19734
_reflns_number_total             37767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03005f2.cif
_cod_data_source_block           3
_cod_database_code               7117305
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.337
_shelx_estimated_absorpt_t_max   0.873
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78441(9) 0.62448(5) 0.32455(5) 0.0297(4) Uani 1 1 d . . . . .
Cu2 Cu 0.65521(10) 0.66497(5) 0.35822(5) 0.0318(4) Uani 1 1 d . . . . .
Cu3 Cu 0.49741(9) 0.69328(5) 0.29803(5) 0.0274(4) Uani 1 1 d . . . . .
Cu4 Cu 0.47151(9) 0.69067(5) 0.19968(5) 0.0260(4) Uani 1 1 d . . . . .
Cu5 Cu 0.60512(9) 0.66037(5) 0.16439(5) 0.0268(4) Uani 1 1 d . . . . .
Cu6 Cu 0.75880(9) 0.62393(5) 0.22584(5) 0.0271(4) Uani 1 1 d . . . . .
Cu7 Cu 0.79038(9) 0.56025(6) 0.14576(5) 0.0313(4) Uani 1 1 d . . . . .
Cu8 Cu 0.87652(9) 0.52222(6) 0.23769(5) 0.0324(4) Uani 1 1 d . . . . .
Cu9 Cu 0.90111(9) 0.52195(6) 0.33394(5) 0.0320(4) Uani 1 1 d . . . . .
Cu10 Cu 0.85942(9) 0.56395(6) 0.41540(5) 0.0321(4) Uani 1 1 d . . . . .
Cu11 Cu 0.73896(10) 0.60284(6) 0.45715(5) 0.0338(4) Uani 1 1 d . . . . .
Cu12 Cu 0.58032(10) 0.65119(6) 0.44313(5) 0.0338(4) Uani 1 1 d . . . . .
Cu13 Cu 0.42420(10) 0.68095(6) 0.37943(5) 0.0334(4) Uani 1 1 d . . . . .
Cu14 Cu 0.30886(10) 0.67926(6) 0.28520(5) 0.0334(4) Uani 1 1 d . . . . .
Cu15 Cu 0.28222(10) 0.67722(6) 0.18610(5) 0.0331(4) Uani 1 1 d . . . . .
Cu16 Cu 0.35279(9) 0.67140(6) 0.10622(5) 0.0328(4) Uani 1 1 d . . . . .
Cu17 Cu 0.48482(9) 0.64263(6) 0.06775(5) 0.0298(4) Uani 1 1 d . . . . .
Cu18 Cu 0.64366(9) 0.59421(6) 0.08083(5) 0.0290(4) Uani 1 1 d . . . . .
Cu19 Cu 0.63886(9) 0.48966(5) 0.13960(5) 0.0271(4) Uani 1 1 d . . . . .
Cu20 Cu 0.73822(9) 0.44443(5) 0.22729(5) 0.0275(4) Uani 1 1 d . . . . .
Cu21 Cu 0.76232(9) 0.44523(5) 0.32458(5) 0.0279(4) Uani 1 1 d . . . . .
Cu22 Cu 0.70194(10) 0.49614(6) 0.39677(5) 0.0307(4) Uani 1 1 d . . . . .
Cu23 Cu 0.53768(10) 0.49649(6) 0.39128(5) 0.0322(4) Uani 1 1 d . . . . .
Cu24 Cu 0.39086(10) 0.51945(6) 0.33111(5) 0.0325(4) Uani 1 1 d . . . . .
Cu25 Cu 0.31953(9) 0.56463(6) 0.23966(5) 0.0330(4) Uani 1 1 d . . . . .
Cu26 Cu 0.35043(9) 0.51587(6) 0.15873(5) 0.0320(4) Uani 1 1 d . . . . .
Cu27 Cu 0.46981(9) 0.48708(6) 0.11948(5) 0.0283(4) Uani 1 1 d . . . . .
Cu28 Cu 0.46443(9) 0.43358(5) 0.20782(5) 0.0289(4) Uani 1 1 d . . . . .
Cu29 Cu 0.60780(9) 0.40600(5) 0.26514(5) 0.0283(4) Uani 1 1 d . . . . .
Cu30 Cu 0.48835(9) 0.43674(5) 0.30070(5) 0.0297(4) Uani 1 1 d . . . . .
P1 P 0.5611(2) 0.53135(11) 0.25944(11) 0.0273(8) Uani 1 1 d . . . . .
O1 O 0.6983(5) 0.6121(3) 0.3385(3) 0.032(2) Uani 1 1 d D . . . .
H1O H 0.668(5) 0.594(4) 0.326(4) 0.038 Uiso 1 1 d D U . . .
O2 O 0.5617(5) 0.6463(3) 0.3290(3) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.4706(5) 0.6546(3) 0.2488(3) 0.030(2) Uani 1 1 d D . . . .
H3O H 0.500(6) 0.635(4) 0.248(4) 0.035 Uiso 1 1 d D U . . .
O4 O 0.5237(5) 0.6421(3) 0.1808(3) 0.026(2) Uani 1 1 d D . . . .
H4O H 0.531(7) 0.617(2) 0.193(4) 0.031 Uiso 1 1 d D U . . .
O5 O 0.6619(5) 0.6110(3) 0.1967(3) 0.027(2) Uani 1 1 d D . . . .
H5O H 0.663(7) 0.598(4) 0.218(2) 0.033 Uiso 1 1 d D U . . .
O6 O 0.7486(5) 0.5917(3) 0.2733(3) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.7939(5) 0.5513(3) 0.2022(3) 0.027(2) Uani 1 1 d . . . . .
O8 O 0.8339(5) 0.5139(3) 0.2814(3) 0.034(2) Uani 1 1 d D . . . .
H8O H 0.802(5) 0.533(4) 0.276(5) 0.041 Uiso 1 1 d D U . . .
O9 O 0.8357(5) 0.5528(3) 0.3575(3) 0.026(2) Uani 1 1 d D . . . .
H9O H 0.795(3) 0.544(5) 0.350(4) 0.031 Uiso 1 1 d D U . . .
O10 O 0.7625(5) 0.5698(3) 0.4132(3) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.6480(6) 0.6172(3) 0.4225(3) 0.036(2) Uani 1 1 d D . . . .
H11O H 0.617(6) 0.603(5) 0.406(4) 0.044 Uiso 1 1 d D U . . .
O12 O 0.5091(5) 0.6445(3) 0.3928(3) 0.035(2) Uani 1 1 d D . . . .
H12O H 0.528(7) 0.647(5) 0.374(3) 0.042 Uiso 1 1 d D U . . .
O13 O 0.3982(5) 0.6608(3) 0.3229(3) 0.035(2) Uani 1 1 d . . . . .
O14 O 0.3272(5) 0.6502(3) 0.2381(3) 0.033(2) Uani 1 1 d D . . . .
H14O H 0.368(3) 0.655(5) 0.239(5) 0.040 Uiso 1 1 d D U . . .
O15 O 0.3538(5) 0.6561(3) 0.1616(3) 0.034(2) Uani 1 1 d D . . . .
H15O H 0.359(8) 0.6273(11) 0.164(5) 0.041 Uiso 1 1 d D U . . .
O16 O 0.4351(5) 0.6350(3) 0.1078(3) 0.032(2) Uani 1 1 d . . . . .
O17 O 0.5655(5) 0.6096(3) 0.1008(3) 0.032(2) Uani 1 1 d D . . . .
H17O H 0.545(7) 0.590(4) 0.111(4) 0.039 Uiso 1 1 d D U . . .
O18 O 0.6897(5) 0.5642(3) 0.1315(3) 0.026(2) Uani 1 1 d . . . . .
O19 O 0.6804(5) 0.4948(3) 0.1987(3) 0.026(2) Uani 1 1 d . . . . .
O20 O 0.6926(5) 0.4458(3) 0.2711(3) 0.025(2) Uani 1 1 d D . . . .
H20O H 0.671(6) 0.470(3) 0.269(4) 0.031 Uiso 1 1 d D U . . .
O21 O 0.7179(5) 0.4974(3) 0.3432(3) 0.029(2) Uani 1 1 d D . . . .
H21O H 0.689(6) 0.509(5) 0.323(3) 0.035 Uiso 1 1 d D U . . .
O22 O 0.6127(5) 0.5302(3) 0.3780(3) 0.031(2) Uani 1 1 d D . . . .
H22O H 0.583(6) 0.526(5) 0.356(2) 0.038 Uiso 1 1 d D U . . .
O23 O 0.4840(5) 0.4942(3) 0.3333(3) 0.032(2) Uani 1 1 d . . . . .
O24 O 0.3970(5) 0.5649(3) 0.2893(3) 0.036(2) Uani 1 1 d . . . . .
O25 O 0.3769(5) 0.5631(3) 0.2017(3) 0.037(2) Uani 1 1 d D . . . .
H25O H 0.418(2) 0.556(5) 0.206(5) 0.044 Uiso 1 1 d D U . . .
O26 O 0.4448(4) 0.4898(3) 0.1717(3) 0.025(2) Uani 1 1 d . . . . .
O27 O 0.5548(5) 0.5241(3) 0.1421(3) 0.029(2) Uani 1 1 d D . . . .
H27O H 0.547(7) 0.529(5) 0.164(2) 0.034 Uiso 1 1 d D U . . .
O28 O 0.5054(5) 0.3927(3) 0.2573(3) 0.030(2) Uani 1 1 d . . . . .
O29 O 0.5380(5) 0.4798(3) 0.2585(3) 0.026(2) Uani 1 1 d . . . . .
O30 O 0.5256(5) 0.5547(3) 0.2178(3) 0.029(2) Uani 1 1 d . . . . .
O31 O 0.6409(5) 0.5331(3) 0.2674(3) 0.032(2) Uani 1 1 d . . . . .
O32 O 0.5411(5) 0.5577(3) 0.2945(3) 0.034(2) Uani 1 1 d . . . . .
O33 O 0.3863(5) 0.5495(3) 0.0974(3) 0.036(2) Uani 1 1 d . . . . .
O34 O 0.4569(6) 0.5610(3) 0.3934(3) 0.042(3) Uani 1 1 d . . . . .
N1 N 0.8059(7) 0.6669(4) 0.3734(4) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.7528(7) 0.6807(4) 0.3889(4) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.6168(7) 0.7280(4) 0.3630(4) 0.038(3) Uani 1 1 d . . . . .
N4 N 0.5484(7) 0.7383(4) 0.3413(4) 0.036(3) Uani 1 1 d . . . . .
N5 N 0.4329(6) 0.7400(3) 0.2644(3) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.4225(6) 0.7385(4) 0.2228(3) 0.029(3) Uani 1 1 d . . . . .
N7 N 0.4967(7) 0.7309(4) 0.1579(3) 0.031(3) Uani 1 1 d . . . . .
N8 N 0.5511(7) 0.7194(4) 0.1440(4) 0.037(3) Uani 1 1 d . . . . .
N9 N 0.6933(6) 0.6771(4) 0.1509(3) 0.029(3) Uani 1 1 d . . . . .
N10 N 0.7573(6) 0.6659(4) 0.1782(4) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.8545(6) 0.6408(4) 0.2617(3) 0.032(3) Uani 1 1 d . . . . .
N12 N 0.8638(6) 0.6404(4) 0.3028(3) 0.032(3) Uani 1 1 d . . . . .
N13 N 0.8914(7) 0.5648(5) 0.1633(4) 0.041(3) Uani 1 1 d . . . . .
N14 N 0.9276(7) 0.5454(5) 0.2002(4) 0.041(3) Uani 1 1 d . . . . .
N15 N 0.9530(6) 0.4837(4) 0.2705(4) 0.037(3) Uani 1 1 d . . . . .
N16 N 0.9616(7) 0.4820(5) 0.3118(4) 0.043(3) Uani 1 1 d . . . . .
N17 N 0.9746(6) 0.5436(4) 0.3820(3) 0.035(3) Uani 1 1 d . . . . .
N18 N 0.9580(7) 0.5648(5) 0.4137(4) 0.040(3) Uani 1 1 d . . . . .
N19 N 0.8784(7) 0.5661(4) 0.4748(3) 0.040(3) Uani 1 1 d . . . . .
N20 N 0.8284(7) 0.5796(4) 0.4926(3) 0.034(3) Uani 1 1 d . . . . .
N21 N 0.7208(7) 0.6467(5) 0.4977(4) 0.044(3) Uani 1 1 d . . . . .
N22 N 0.6573(7) 0.6685(4) 0.4909(4) 0.038(3) Uani 1 1 d . . . . .
N23 N 0.5048(6) 0.6744(4) 0.4650(4) 0.034(3) Uani 1 1 d . . . . .
N24 N 0.4411(7) 0.6889(5) 0.4394(4) 0.042(3) Uani 1 1 d . . . . .
N25 N 0.3470(6) 0.7265(4) 0.3646(3) 0.035(3) Uani 1 1 d . . . . .
N26 N 0.2956(6) 0.7224(4) 0.3285(4) 0.034(3) Uani 1 1 d . . . . .
N27 N 0.2181(8) 0.6859(4) 0.2504(4) 0.050(4) Uani 1 1 d . . . . .
N28 N 0.2018(7) 0.6889(4) 0.2093(4) 0.043(3) Uani 1 1 d . . . . .
N29 N 0.2454(7) 0.7164(4) 0.1368(4) 0.037(3) Uani 1 1 d . . . . .
N30 N 0.2803(6) 0.7181(4) 0.1070(4) 0.035(3) Uani 1 1 d . . . . .
N31 N 0.3411(6) 0.6753(4) 0.0468(4) 0.035(3) Uani 1 1 d . . . . .
N32 N 0.3947(7) 0.6629(4) 0.0305(4) 0.037(3) Uani 1 1 d . . . . .
N33 N 0.5429(7) 0.6589(4) 0.0314(4) 0.034(3) Uani 1 1 d . . . . .
N34 N 0.6037(6) 0.6377(4) 0.0346(3) 0.031(3) Uani 1 1 d . . . . .
N35 N 0.7188(6) 0.5683(4) 0.0602(4) 0.035(3) Uani 1 1 d . . . . .
N36 N 0.7829(6) 0.5598(5) 0.0873(4) 0.038(3) Uani 1 1 d . . . . .
N37 N 0.7293(6) 0.4552(4) 0.1417(3) 0.031(3) Uani 1 1 d . . . . .
N38 N 0.7707(6) 0.4399(4) 0.1785(4) 0.034(3) Uani 1 1 d . . . . .
N39 N 0.7966(6) 0.3942(4) 0.2594(3) 0.030(3) Uani 1 1 d . . . . .
N40 N 0.8065(6) 0.3942(4) 0.3008(4) 0.033(3) Uani 1 1 d . . . . .
N41 N 0.8177(6) 0.4410(4) 0.3817(3) 0.034(3) Uani 1 1 d . . . . .
N42 N 0.7898(6) 0.4564(4) 0.4120(3) 0.032(3) Uani 1 1 d . . . . .
N43 N 0.6742(7) 0.4901(4) 0.4482(4) 0.038(3) Uani 1 1 d . . . . .
N44 N 0.6043(7) 0.4903(4) 0.4451(4) 0.039(3) Uani 1 1 d . . . . .
N45 N 0.4573(7) 0.4613(4) 0.4011(4) 0.035(3) Uani 1 1 d . . . . .
N46 N 0.3940(6) 0.4699(4) 0.3747(3) 0.031(3) Uani 1 1 d . . . . .
N47 N 0.2915(7) 0.5371(4) 0.3170(4) 0.041(3) Uani 1 1 d . . . . .
N48 N 0.2623(7) 0.5530(4) 0.2785(4) 0.039(3) Uani 1 1 d . . . . .
N49 N 0.2443(8) 0.5587(4) 0.1882(4) 0.048(4) Uani 1 1 d . . . . .
N50 N 0.2562(6) 0.5377(4) 0.1542(4) 0.033(3) Uani 1 1 d . . . . .
N51 N 0.3288(7) 0.4644(4) 0.1169(4) 0.036(3) Uani 1 1 d . . . . .
N52 N 0.3808(6) 0.4499(4) 0.1015(3) 0.030(3) Uani 1 1 d . . . . .
N53 N 0.5109(6) 0.4723(4) 0.0754(3) 0.033(3) Uani 1 1 d . . . . .
N54 N 0.5838(7) 0.4718(4) 0.0837(4) 0.034(3) Uani 1 1 d . . . . .
N55 N 0.5305(6) 0.4042(4) 0.1821(3) 0.029(3) Uani 1 1 d . . . . .
N56 N 0.5937(6) 0.3928(4) 0.2075(3) 0.032(3) Uani 1 1 d . . . . .
N57 N 0.6218(6) 0.3944(4) 0.3229(3) 0.031(3) Uani 1 1 d . . . . .
N58 N 0.5706(6) 0.4086(4) 0.3393(3) 0.032(3) Uani 1 1 d . . . . .
N59 N 0.3916(7) 0.4363(4) 0.2685(3) 0.031(3) Uani 1 1 d . . . . .
N60 N 0.3800(6) 0.4361(4) 0.2271(4) 0.033(3) Uani 1 1 d . . . . .
N61 N 0.8623(10) 0.7987(7) 0.2859(6) 0.092(6) Uiso 1 1 d D . . . .
C1 C 0.7822(10) 0.6996(5) 0.4257(5) 0.048(4) Uani 1 1 d . . . . .
H1 H 0.7573 0.7126 0.4425 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8533(10) 0.6974(6) 0.4354(5) 0.053(5) Uani 1 1 d . . . . .
H2 H 0.8853 0.7076 0.4594 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8670(8) 0.6767(6) 0.4020(5) 0.044(4) Uani 1 1 d . . . . .
H3 H 0.9114 0.6703 0.3993 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5385(9) 0.7848(5) 0.3450(5) 0.044(4) Uani 1 1 d . . . . .
H4 H 0.4972 0.8011 0.3332 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6004(9) 0.8051(6) 0.3695(6) 0.061(5) Uani 1 1 d . . . . .
H5 H 0.6079 0.8366 0.3773 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6466(9) 0.7691(6) 0.3791(6) 0.056(5) Uani 1 1 d . . . . .
H6 H 0.6928 0.7722 0.3949 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3685(7) 0.7679(4) 0.2057(4) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.3510 0.7739 0.1778 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3432(8) 0.7878(4) 0.2362(4) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.3062 0.8089 0.2329 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3852(7) 0.7692(4) 0.2724(4) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.3809 0.7759 0.2984 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5617(10) 0.7540(6) 0.1198(5) 0.058(5) Uani 1 1 d . . . . .
H10 H 0.5971 0.7549 0.1069 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5118(9) 0.7882(6) 0.1172(5) 0.053(5) Uani 1 1 d . . . . .
H11 H 0.5062 0.8162 0.1023 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4723(8) 0.7724(4) 0.1411(4) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.4338 0.7881 0.1452 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8066(9) 0.6761(5) 0.1601(5) 0.046(4) Uani 1 1 d . . . . .
H13 H 0.8542 0.6716 0.1719 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7775(9) 0.6944(6) 0.1214(5) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.8006 0.7050 0.1028 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7065(9) 0.6934(4) 0.1167(5) 0.035(4) Uani 1 1 d . . . . .
H15 H 0.6726 0.7026 0.0932 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9337(8) 0.6409(5) 0.3201(5) 0.042(4) Uani 1 1 d . . . . .
H16 H 0.9549 0.6404 0.3482 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9696(9) 0.6424(6) 0.2908(5) 0.049(4) Uani 1 1 d . . . . .
H17 H 1.0176 0.6435 0.2946 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9172(8) 0.6418(5) 0.2546(4) 0.039(4) Uani 1 1 d . . . . .
H18 H 0.9244 0.6420 0.2287 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9950(7) 0.5591(6) 0.2068(5) 0.042(4) Uani 1 1 d . . . . .
H19 H 1.0314 0.5508 0.2295 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0019(9) 0.5870(6) 0.1753(5) 0.047(4) Uani 1 1 d . . . . .
H20 H 1.0427 0.6008 0.1726 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9357(8) 0.5905(6) 0.1483(5) 0.043(4) Uani 1 1 d . . . . .
H21 H 0.9239 0.6077 0.1240 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0140(9) 0.4512(6) 0.3277(5) 0.052(5) Uani 1 1 d . . . . .
H22 H 1.0309 0.4435 0.3553 0.062 Uiso 1 1 calc R U . . .
C23 C 1.0383(11) 0.4330(7) 0.2971(5) 0.068(6) Uani 1 1 d . . . . .
H23 H 1.0746 0.4115 0.2996 0.082 Uiso 1 1 calc R U . . .
C24 C 0.9983(9) 0.4532(6) 0.2619(5) 0.052(5) Uani 1 1 d . . . . .
H24 H 1.0019 0.4467 0.2357 0.062 Uiso 1 1 calc R U . . .
C25 C 1.0158(10) 0.5861(7) 0.4369(5) 0.055(5) Uani 1 1 d . . . . .
H25 H 1.0181 0.6035 0.4605 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0695(10) 0.5789(6) 0.4211(6) 0.055(5) Uani 1 1 d . . . . .
H26 H 1.1153 0.5892 0.4316 0.067 Uiso 1 1 calc R U . . .
C27 C 1.0428(9) 0.5531(6) 0.3861(5) 0.049(4) Uani 1 1 d . . . . .
H27 H 1.0677 0.5436 0.3680 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8512(9) 0.5692(6) 0.5323(4) 0.048(4) Uani 1 1 d . . . . .
H28 H 0.8275 0.5764 0.5516 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9153(10) 0.5460(6) 0.5409(5) 0.053(5) Uani 1 1 d . . . . .
H29 H 0.9413 0.5335 0.5658 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9313(9) 0.5461(6) 0.5042(5) 0.051(4) Uani 1 1 d . . . . .
H30 H 0.9723 0.5341 0.5000 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6636(8) 0.7023(6) 0.5194(5) 0.046(4) Uani 1 1 d . . . . .
H31 H 0.6275 0.7219 0.5218 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7307(10) 0.7039(6) 0.5443(5) 0.059(5) Uani 1 1 d . . . . .
H32 H 0.7485 0.7241 0.5664 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7658(10) 0.6695(6) 0.5296(5) 0.055(5) Uani 1 1 d . . . . .
H33 H 0.8131 0.6626 0.5399 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3990(10) 0.6978(6) 0.4622(5) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.3527 0.7072 0.4518 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4316(10) 0.6916(6) 0.5037(5) 0.054(5) Uani 1 1 d . . . . .
H35 H 0.4133 0.6964 0.5258 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4980(10) 0.6765(6) 0.5042(5) 0.050(4) Uani 1 1 d . . . . .
H36 H 0.5331 0.6688 0.5277 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2548(9) 0.7596(5) 0.3248(5) 0.041(4) Uani 1 1 d . . . . .
H37 H 0.2172 0.7658 0.3021 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2748(9) 0.7883(5) 0.3589(5) 0.045(4) Uani 1 1 d . . . . .
H38 H 0.2534 0.8159 0.3643 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3347(9) 0.7662(5) 0.3836(5) 0.044(4) Uani 1 1 d . . . . .
H39 H 0.3617 0.7772 0.4088 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1338(9) 0.6904(5) 0.1921(5) 0.047(4) Uani 1 1 d . . . . .
H40 H 0.1129 0.6917 0.1640 0.057 Uiso 1 1 calc R U . . .
C41 C 0.0979(8) 0.6898(5) 0.2216(5) 0.042(4) Uani 1 1 d . . . . .
H41 H 0.0499 0.6906 0.2180 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1508(9) 0.6877(5) 0.2576(5) 0.044(4) Uani 1 1 d . . . . .
H42 H 0.1436 0.6875 0.2835 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2594(9) 0.7557(6) 0.0849(5) 0.046(4) Uani 1 1 d . . . . .
H43 H 0.2751 0.7642 0.0625 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2118(9) 0.7811(5) 0.0984(5) 0.045(4) Uani 1 1 d . . . . .
H44 H 0.1893 0.8091 0.0879 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2054(8) 0.7552(5) 0.1314(4) 0.037(4) Uani 1 1 d . . . . .
H45 H 0.1770 0.7636 0.1479 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3692(9) 0.6609(5) -0.0099(5) 0.043(4) Uani 1 1 d . . . . .
H46 H 0.3946 0.6531 -0.0282 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2986(9) 0.6724(6) -0.0206(5) 0.054(5) Uani 1 1 d . . . . .
H47 H 0.2682 0.6737 -0.0469 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2831(9) 0.6813(6) 0.0156(5) 0.050(4) Uani 1 1 d . . . . .
H48 H 0.2395 0.6902 0.0181 0.060 Uiso 1 1 calc R U . . .
C49 C 0.6321(8) 0.6552(5) 0.0068(4) 0.036(4) Uani 1 1 d . . . . .
H49 H 0.6743 0.6455 0.0028 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5892(9) 0.6903(5) -0.0154(5) 0.040(4) Uani 1 1 d . . . . .
H50 H 0.5962 0.7088 -0.0366 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5341(9) 0.6909(5) 0.0014(4) 0.042(4) Uani 1 1 d . . . . .
H51 H 0.4957 0.7110 -0.0068 0.051 Uiso 1 1 calc R U . . .
C52 C 0.8244(9) 0.5413(6) 0.0668(5) 0.046(4) Uani 1 1 d . . . . .
H52 H 0.8709 0.5331 0.0783 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7882(8) 0.5361(6) 0.0259(5) 0.043(4) Uani 1 1 d . . . . .
H53 H 0.8043 0.5235 0.0049 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7236(8) 0.5537(5) 0.0236(4) 0.037(4) Uani 1 1 d . . . . .
H54 H 0.6873 0.5554 -0.0004 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8313(8) 0.4251(5) 0.1732(5) 0.040(4) Uani 1 1 d . . . . .
H55 H 0.8684 0.4121 0.1933 0.048 Uiso 1 1 calc R U . . .
C56 C 0.8292(10) 0.4325(8) 0.1320(5) 0.071(6) Uani 1 1 d . . . . .
H56 H 0.8643 0.4262 0.1195 0.085 Uiso 1 1 calc R U . . .
C57 C 0.7659(9) 0.4504(7) 0.1145(5) 0.053(5) Uani 1 1 d . . . . .
H57 H 0.7494 0.4585 0.0870 0.064 Uiso 1 1 calc R U . . .
C58 C 0.8410(7) 0.3541(5) 0.3161(4) 0.033(3) Uani 1 1 d . . . . .
H58 H 0.8547 0.3455 0.3436 0.039 Uiso 1 1 calc R U . . .
C59 C 0.8525(8) 0.3279(5) 0.2841(5) 0.037(4) Uani 1 1 d . . . . .
H59 H 0.8745 0.2987 0.2855 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8235(8) 0.3552(5) 0.2496(5) 0.037(4) Uani 1 1 d . . . . .
H60 H 0.8234 0.3469 0.2231 0.044 Uiso 1 1 calc R U . . .
C61 C 0.8346(8) 0.4458(6) 0.4473(4) 0.043(4) Uani 1 1 d . . . . .
H61 H 0.8276 0.4517 0.4728 0.051 Uiso 1 1 calc R U . . .
C62 C 0.8929(10) 0.4248(6) 0.4413(5) 0.055(5) Uani 1 1 d . . . . .
H62 H 0.9321 0.4143 0.4614 0.066 Uiso 1 1 calc R U . . .
C63 C 0.8814(8) 0.4223(5) 0.3995(4) 0.037(4) Uani 1 1 d . . . . .
H63 H 0.9120 0.4100 0.3859 0.045 Uiso 1 1 calc R U . . .
C64 C 0.5999(11) 0.4940(6) 0.4838(5) 0.057(5) Uani 1 1 d . . . . .
H64 H 0.5579 0.4937 0.4908 0.068 Uiso 1 1 calc R U . . .
C65 C 0.6639(10) 0.4984(7) 0.5115(5) 0.056(5) Uani 1 1 d . . . . .
H65 H 0.6741 0.5028 0.5396 0.067 Uiso 1 1 calc R U . . .
C66 C 0.7090(9) 0.4950(5) 0.4884(4) 0.040(4) Uani 1 1 d . . . . .
H66 H 0.7574 0.4958 0.4987 0.048 Uiso 1 1 calc R U . . .
C67 C 0.3459(9) 0.4435(5) 0.3863(5) 0.042(4) Uani 1 1 d . . . . .
H67 H 0.2980 0.4432 0.3736 0.051 Uiso 1 1 calc R U . . .
C68 C 0.3805(9) 0.4169(6) 0.4206(5) 0.044(4) Uani 1 1 d . . . . .
H68 H 0.3608 0.3953 0.4348 0.053 Uiso 1 1 calc R U . . .
C69 C 0.4505(9) 0.4292(5) 0.4290(5) 0.038(4) Uani 1 1 d . . . . .
H69 H 0.4866 0.4173 0.4503 0.046 Uiso 1 1 calc R U . . .
C70 C 0.1955(12) 0.5603(10) 0.2762(8) 0.110(11) Uani 1 1 d . . . . .
H70 H 0.1626 0.5717 0.2530 0.132 Uiso 1 1 calc R U . . .
C71 C 0.1819(13) 0.5493(12) 0.3111(7) 0.134(14) Uani 1 1 d . . . . .
H71 H 0.1388 0.5512 0.3166 0.161 Uiso 1 1 calc R U . . .
C72 C 0.2432(9) 0.5347(8) 0.3372(6) 0.065(6) Uani 1 1 d . . . . .
H72 H 0.2500 0.5249 0.3641 0.078 Uiso 1 1 calc R U . . .
C73 C 0.2010(9) 0.5437(7) 0.1221(5) 0.057(5) Uani 1 1 d . . . . .
H73 H 0.1962 0.5318 0.0960 0.069 Uiso 1 1 calc R U . . .
C74 C 0.1521(10) 0.5705(8) 0.1336(6) 0.073(6) Uani 1 1 d . . . . .
H74 H 0.1095 0.5811 0.1169 0.087 Uiso 1 1 calc R U . . .
C75 C 0.1788(9) 0.5784(8) 0.1748(6) 0.068(6) Uani 1 1 d . . . . .
H75 H 0.1561 0.5947 0.1912 0.081 Uiso 1 1 calc R U . . .
C76 C 0.3568(8) 0.4130(5) 0.0757(4) 0.035(4) Uani 1 1 d . . . . .
H76 H 0.3824 0.3964 0.0612 0.042 Uiso 1 1 calc R U . . .
C77 C 0.2877(8) 0.4043(6) 0.0745(4) 0.043(4) Uani 1 1 d . . . . .
H77 H 0.2587 0.3808 0.0598 0.051 Uiso 1 1 calc R U . . .
C78 C 0.2709(8) 0.4379(5) 0.0998(4) 0.038(4) Uani 1 1 d . . . . .
H78 H 0.2273 0.4418 0.1044 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5986(8) 0.4565(5) 0.0504(4) 0.036(3) Uani 1 1 d . . . . .
H79 H 0.6435 0.4534 0.0476 0.043 Uiso 1 1 calc R U . . .
C80 C 0.5380(9) 0.4458(5) 0.0205(4) 0.043(4) Uani 1 1 d . . . . .
H80 H 0.5342 0.4339 -0.0056 0.052 Uiso 1 1 calc R U . . .
C81 C 0.4851(8) 0.4563(5) 0.0371(4) 0.035(3) Uani 1 1 d . . . . .
H81 H 0.4378 0.4529 0.0238 0.042 Uiso 1 1 calc R U . . .
C82 C 0.6319(8) 0.3727(5) 0.1851(4) 0.033(3) Uani 1 1 d . . . . .
H82 H 0.6773 0.3615 0.1955 0.039 Uiso 1 1 calc R U . . .
C83 C 0.5935(7) 0.3713(4) 0.1443(4) 0.028(3) Uani 1 1 d . . . . .
H83 H 0.6075 0.3598 0.1221 0.033 Uiso 1 1 calc R U . . .
C84 C 0.5306(8) 0.3906(4) 0.1440(4) 0.030(3) Uani 1 1 d . . . . .
H84 H 0.4930 0.3938 0.1207 0.035 Uiso 1 1 calc R U . . .
C85 C 0.5888(8) 0.3948(5) 0.3789(4) 0.033(3) Uani 1 1 d . . . . .
H85 H 0.5622 0.3998 0.3971 0.040 Uiso 1 1 calc R U . . .
C86 C 0.6522(8) 0.3725(4) 0.3883(5) 0.036(4) Uani 1 1 d . . . . .
H86 H 0.6770 0.3598 0.4134 0.043 Uiso 1 1 calc R U . . .
C87 C 0.6713(8) 0.3728(4) 0.3524(4) 0.031(3) Uani 1 1 d . . . . .
H87 H 0.7124 0.3601 0.3491 0.038 Uiso 1 1 calc R U . . .
C88 C 0.3106(8) 0.4312(5) 0.2096(5) 0.035(3) Uani 1 1 d . . . . .
H88 H 0.2888 0.4294 0.1816 0.042 Uiso 1 1 calc R U . . .
C89 C 0.2779(8) 0.4294(5) 0.2402(5) 0.044(4) Uani 1 1 d . . . . .
H89 H 0.2302 0.4265 0.2371 0.053 Uiso 1 1 calc R U . . .
C90 C 0.3298(8) 0.4328(5) 0.2761(4) 0.037(4) Uani 1 1 d . . . . .
H90 H 0.3229 0.4327 0.3021 0.044 Uiso 1 1 calc R U . . .
C91 C 0.4795(8) 0.3453(4) 0.2568(5) 0.037(4) Uani 1 1 d . . . . .
H91A H 0.4297 0.3460 0.2523 0.056 Uiso 1 1 calc R U . . .
H91B H 0.5009 0.3304 0.2827 0.056 Uiso 1 1 calc R U . . .
H91C H 0.4905 0.3277 0.2353 0.056 Uiso 1 1 calc R U . . .
C92 C 0.3393(8) 0.5489(5) 0.0570(5) 0.040(4) Uani 1 1 d . . . . .
H92A H 0.3649 0.5552 0.0374 0.060 Uiso 1 1 calc R U . . .
H92B H 0.3041 0.5727 0.0548 0.060 Uiso 1 1 calc R U . . .
H92C H 0.3176 0.5184 0.0516 0.060 Uiso 1 1 calc R U . . .
C93 C 0.4250(10) 0.5653(7) 0.4255(5) 0.058(5) Uani 1 1 d . . . . .
H93A H 0.4494 0.5459 0.4482 0.087 Uiso 1 1 calc R U . . .
H93B H 0.3772 0.5553 0.4161 0.087 Uiso 1 1 calc R U . . .
H93C H 0.4268 0.5977 0.4342 0.087 Uiso 1 1 calc R U . . .
C94 C 0.8540(12) 0.8325(9) 0.3204(7) 0.085(7) Uiso 1 1 d . . . . .
C95 C 0.8734(13) 0.8094(9) 0.3612(8) 0.093(8) Uiso 1 1 d . . . . .
C96 C 0.8605(16) 0.8489(11) 0.3912(10) 0.123(10) Uiso 1 1 d . . . . .
C97 C 0.8826(17) 0.8342(12) 0.4340(10) 0.130(11) Uiso 1 1 d . . . . .
C98 C 0.8085(14) 0.7573(9) 0.2822(8) 0.094(8) Uiso 1 1 d . . . . .
C99 C 0.7372(14) 0.7731(10) 0.2772(8) 0.099(8) Uiso 1 1 d . . . . .
C100 C 0.6923(14) 0.7247(10) 0.2681(8) 0.099(8) Uiso 1 1 d . . . . .
C101 C 0.6198(13) 0.7350(9) 0.2563(7) 0.088(7) Uiso 1 1 d . . . . .
C102 C 0.8426(13) 0.8273(9) 0.2460(7) 0.096(8) Uiso 1 1 d D . . . .
C103 C 0.8443(19) 0.8013(12) 0.2065(9) 0.147(12) Uiso 1 1 d D . . . .
C104 C 0.8054(17) 0.8317(14) 0.1684(11) 0.181(16) Uiso 1 1 d D . . . .
C105 C 0.7271(16) 0.8228(11) 0.1621(9) 0.122(10) Uiso 1 1 d D . . . .
C106 C 0.9331(11) 0.7758(9) 0.2936(8) 0.100(8) Uiso 1 1 d D . . . .
C107 C 0.9921(14) 0.8116(10) 0.2971(10) 0.136(11) Uiso 1 1 d D . . . .
C108 C 1.0639(16) 0.7870(12) 0.3122(10) 0.130(11) Uiso 1 1 d D . . . .
C109 C 1.081(3) 0.769(2) 0.3570(12) 0.26(3) Uiso 1 1 d D . . . .
C200 C 0.966(3) 0.779(2) 0.1509(18) 0.116(19) Uiso 0.5 1 d D . P A 1
O200 O 0.983(4) 0.785(3) 0.113(2) 0.24(3) Uiso 0.5 1 d D . P A 1
C300 C 0.797(2) 0.1945(13) 0.0501(11) 0.051(9) Uiso 0.5 1 d D . P B 1
O300 O 0.864(4) 0.201(5) 0.043(4) 0.49(8) Uiso 0.5 1 d D . P B 1
C400 C 0.759(2) 0.1379(16) 0.0727(12) 0.080(13) Uiso 0.5 1 d D . P B 1
O400 O 0.7907(19) 0.1601(13) 0.1122(11) 0.116(12) Uiso 0.5 1 d D . P B 1
C500 C 0.073(4) 0.889(4) 0.455(3) 0.18(5) Uiso 0.5 1 d D . P C 1
O500 O 0.138(2) 0.9113(16) 0.4727(13) 0.136(15) Uiso 0.5 1 d D . P C 1
C600 C 0.991(3) 0.5925(16) 0.8534(17) 0.094(15) Uiso 0.5 1 d D . P D 1
O600 O 0.978(3) 0.5432(16) 0.8579(17) 0.171(19) Uiso 0.5 1 d D . P D 1
C700 C -0.022(7) 0.623(4) 0.045(4) 0.31(7) Uiso 0.5 1 d D . P E 1
O700 O 0.022(6) 0.663(4) 0.062(3) 0.35(5) Uiso 0.5 1 d D . P E 1
C800 C 0.978(9) 0.547(2) 0.005(5) 0.40(9) Uiso 0.5 1 d D . P F 1
O800 O 1.0000 0.5000 0.0000 0.82(12) Uiso 1 2 d DS . P F 1
C900 C 0.974(6) 0.816(3) 0.049(3) 0.14(4) Uiso 0.5 1 d D . P G 1
O900 O 0.988(4) 0.775(3) 0.028(2) 0.25(3) Uiso 0.5 1 d D . P G 1
C210 C 0.993(9) 0.813(5) 0.058(4) 0.26(11) Uiso 0.5 1 d D . P H 2
O210 O 0.960(3) 0.810(2) 0.091(2) 0.18(2) Uiso 0.5 1 d D . P H 2
C310 C 0.747(2) 0.1389(14) 0.0057(11) 0.069(11) Uiso 0.5 1 d D . P I 2
O310 O 0.768(2) 0.1570(17) 0.0472(12) 0.144(16) Uiso 0.5 1 d D . P I 2
C410 C 0.090(4) 0.677(3) 0.0133(13) 0.14(2) Uiso 0.5 1 d D . P J 2
O410 O 0.106(2) 0.6708(14) 0.0567(12) 0.118(12) Uiso 0.5 1 d D . P J 2
C510 C 0.901(3) 0.5365(17) 0.8217(18) 0.112(18) Uiso 0.5 1 d D . P K 2
O510 O 0.950(2) 0.5746(13) 0.8257(12) 0.111(12) Uiso 0.5 1 d D . P K 2
C610 C 0.838(3) 0.670(3) 0.024(2) 0.15(3) Uiso 0.5 1 d D . P L 2
O610 O 0.906(3) 0.678(2) 0.0496(17) 0.19(2) Uiso 0.5 1 d D . P L 2
C710 C 0.096(4) 0.876(3) 0.453(3) 0.13(3) Uiso 0.5 1 d D . P M 2
O710 O 0.068(6) 0.844(4) 0.420(3) 0.43(7) Uiso 0.5 1 d D . P M 2
C810 C 0.990(8) 0.529(5) -0.061(5) 0.36(9) Uiso 0.5 1 d D . P N 2
O810 O 1.015(6) 0.561(4) -0.086(4) 0.37(5) Uiso 0.5 1 d D . P N 2
C910 C 0.944(4) 0.218(3) 0.009(2) 0.17(3) Uiso 0.5 1 d D . P O 2
O910 O 0.928(4) 0.244(3) 0.040(2) 0.25(3) Uiso 0.5 1 d D . P O 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O6 90.2(4) . .
O1 Cu1 N12 171.9(5) . .
O6 Cu1 N12 84.6(4) . .
O1 Cu1 N1 84.5(5) . .
O6 Cu1 N1 168.9(5) . .
N12 Cu1 N1 99.5(5) . .
O1 Cu1 O9 91.3(4) . .
O6 Cu1 O9 91.0(3) . .
N12 Cu1 O9 95.0(4) . .
N1 Cu1 O9 98.9(4) . .
O2 Cu2 O1 93.9(4) . .
O2 Cu2 N3 87.0(5) . .
O1 Cu2 N3 161.9(5) . .
O2 Cu2 N2 177.1(4) . .
O1 Cu2 N2 83.7(5) . .
N3 Cu2 N2 95.7(5) . .
O3 Cu3 O2 93.7(4) . .
O3 Cu3 N5 84.2(4) . .
O2 Cu3 N5 177.6(4) . .
O3 Cu3 N4 162.6(5) . .
O2 Cu3 N4 85.0(4) . .
N5 Cu3 N4 96.6(5) . .
O4 Cu4 N6 175.9(4) . .
O4 Cu4 O3 92.6(4) . .
N6 Cu4 O3 83.9(4) . .
O4 Cu4 N7 84.5(4) . .
N6 Cu4 N7 98.3(5) . .
O3 Cu4 N7 165.7(5) . .
O4 Cu5 O5 92.8(4) . .
O4 Cu5 N9 176.1(4) . .
O5 Cu5 N9 83.6(4) . .
O4 Cu5 N8 84.8(5) . .
O5 Cu5 N8 166.2(5) . .
N9 Cu5 N8 98.3(5) . .
O6 Cu6 O5 91.0(4) . .
O6 Cu6 N10 169.8(4) . .
O5 Cu6 N10 84.8(4) . .
O6 Cu6 N11 84.7(4) . .
O5 Cu6 N11 172.8(4) . .
N10 Cu6 N11 98.5(5) . .
O6 Cu6 O7 89.0(3) . .
O5 Cu6 O7 90.5(3) . .
N10 Cu6 O7 100.3(4) . .
N11 Cu6 O7 95.2(4) . .
O7 Cu7 N13 87.4(4) . .
O7 Cu7 N36 171.7(5) . .
N13 Cu7 N36 95.4(5) . .
O7 Cu7 O18 90.3(4) . .
N13 Cu7 O18 172.1(5) . .
N36 Cu7 O18 88.0(4) . .
O8 Cu8 O7 92.9(4) . .
O8 Cu8 N14 165.9(5) . .
O7 Cu8 N14 87.6(4) . .
O8 Cu8 N15 86.2(5) . .
O7 Cu8 N15 171.2(5) . .
N14 Cu8 N15 95.4(5) . .
O9 Cu9 N16 171.6(5) . .
O9 Cu9 O8 93.6(4) . .
N16 Cu9 O8 85.3(5) . .
O9 Cu9 N17 87.0(4) . .
N16 Cu9 N17 96.0(5) . .
O8 Cu9 N17 166.9(5) . .
O10 Cu10 O9 90.9(4) . .
O10 Cu10 N19 86.6(5) . .
O9 Cu10 N19 171.7(5) . .
O10 Cu10 N18 173.2(5) . .
O9 Cu10 N18 86.4(4) . .
N19 Cu10 N18 96.9(5) . .
O11 Cu11 O10 91.1(4) . .
O11 Cu11 N20 172.6(5) . .
O10 Cu11 N20 86.5(4) . .
O11 Cu11 N21 88.3(5) . .
O10 Cu11 N21 169.6(5) . .
N20 Cu11 N21 95.4(5) . .
O12 Cu12 O11 92.6(4) . .
O12 Cu12 N23 85.2(5) . .
O11 Cu12 N23 169.8(5) . .
O12 Cu12 N22 170.0(5) . .
O11 Cu12 N22 87.8(5) . .
N23 Cu12 N22 96.2(5) . .
O13 Cu13 O12 93.0(4) . .
O13 Cu13 N24 167.8(5) . .
O12 Cu13 N24 86.1(5) . .
O13 Cu13 N25 87.9(4) . .
O12 Cu13 N25 170.9(5) . .
N24 Cu13 N25 95.0(5) . .
N27 Cu14 O14 83.7(5) . .
N27 Cu14 O13 169.7(4) . .
O14 Cu14 O13 94.8(4) . .
N27 Cu14 N26 95.9(6) . .
O14 Cu14 N26 167.2(4) . .
O13 Cu14 N26 87.8(4) . .
O14 Cu15 O15 93.5(4) . .
O14 Cu15 N29 168.9(5) . .
O15 Cu15 N29 87.3(5) . .
O14 Cu15 N28 85.6(5) . .
O15 Cu15 N28 171.0(4) . .
N29 Cu15 N28 95.3(5) . .
O15 Cu16 N31 168.6(5) . .
O15 Cu16 O16 94.3(4) . .
N31 Cu16 O16 85.2(5) . .
O15 Cu16 N30 86.9(4) . .
N31 Cu16 N30 95.7(5) . .
O16 Cu16 N30 169.8(5) . .
O16 Cu17 O17 92.5(4) . .
O16 Cu17 N33 171.2(4) . .
O17 Cu17 N33 86.5(5) . .
O16 Cu17 N32 86.0(5) . .
O17 Cu17 N32 167.8(4) . .
N33 Cu17 N32 96.8(5) . .
O18 Cu18 O17 90.9(4) . .
O18 Cu18 N35 86.2(4) . .
O17 Cu18 N35 171.1(4) . .
O18 Cu18 N34 167.9(4) . .
O17 Cu18 N34 87.3(4) . .
N35 Cu18 N34 97.3(5) . .
O19 Cu19 O27 92.4(4) . .
O19 Cu19 N54 166.0(4) . .
O27 Cu19 N54 85.2(5) . .
O19 Cu19 N37 83.2(4) . .
O27 Cu19 N37 175.6(4) . .
N54 Cu19 N37 99.2(5) . .
O19 Cu19 O18 88.9(3) . .
O27 Cu19 O18 87.7(3) . .
N54 Cu19 O18 104.8(4) . .
N37 Cu19 O18 91.6(4) . .
O19 Cu20 N38 85.0(4) . .
O19 Cu20 O20 91.7(4) . .
N38 Cu20 O20 171.7(5) . .
O19 Cu20 N39 176.8(4) . .
N38 Cu20 N39 98.1(5) . .
O20 Cu20 N39 85.4(4) . .
O21 Cu21 O20 91.5(4) . .
O21 Cu21 N41 84.5(4) . .
O20 Cu21 N41 169.5(5) . .
O21 Cu21 N40 175.1(4) . .
O20 Cu21 N40 84.7(4) . .
N41 Cu21 N40 99.8(5) . .
O21 Cu22 O22 93.2(4) . .
O21 Cu22 N43 172.5(5) . .
O22 Cu22 N43 83.1(5) . .
O21 Cu22 N42 83.9(4) . .
O22 Cu22 N42 174.6(4) . .
N43 Cu22 N42 99.2(5) . .
O21 Cu22 O10 90.0(3) . .
O22 Cu22 O10 90.0(3) . .
N43 Cu22 O10 96.6(4) . .
N42 Cu22 O10 94.6(4) . .
O22 Cu23 N44 83.9(5) . .
O22 Cu23 O23 91.2(4) . .
N44 Cu23 O23 168.1(5) . .
O22 Cu23 N45 176.3(4) . .
N44 Cu23 N45 99.7(5) . .
O23 Cu23 N45 85.0(4) . .
N47 Cu24 O24 85.3(5) . .
N47 Cu24 O23 167.0(5) . .
O24 Cu24 O23 91.0(4) . .
N47 Cu24 N46 100.2(5) . .
O24 Cu24 N46 174.4(5) . .
O23 Cu24 N46 83.4(4) . .
N49 Cu25 O25 81.4(5) . .
N49 Cu25 O24 174.7(5) . .
O25 Cu25 O24 96.0(4) . .
N49 Cu25 N48 98.0(5) . .
O25 Cu25 N48 169.3(4) . .
O24 Cu25 N48 83.6(5) . .
N50 Cu26 O25 83.9(5) . .
N50 Cu26 O26 170.9(4) . .
O25 Cu26 O26 92.7(4) . .
N50 Cu26 N51 99.4(5) . .
O25 Cu26 N51 175.8(5) . .
O26 Cu26 N51 83.6(4) . .
N53 Cu27 O27 85.1(4) . .
N53 Cu27 O26 165.4(4) . .
O27 Cu27 O26 92.0(4) . .
N53 Cu27 N52 100.2(5) . .
O27 Cu27 N52 174.6(4) . .
O26 Cu27 N52 82.6(4) . .
N53 Cu27 O33 108.8(4) . .
O27 Cu27 O33 100.3(3) . .
O26 Cu27 O33 85.8(3) . .
N52 Cu27 O33 79.2(4) . .
N55 Cu28 N60 155.1(4) . .
N55 Cu28 O26 96.0(4) . .
N60 Cu28 O26 97.9(4) . .
N55 Cu28 O28 87.8(4) . .
N60 Cu28 O28 85.9(4) . .
O26 Cu28 O28 160.4(4) . .
N55 Cu28 O29 101.8(4) . .
N60 Cu28 O29 98.9(4) . .
O26 Cu28 O29 89.1(3) . .
O28 Cu28 O29 71.3(3) . .
N55 Cu28 Cu30 122.8(3) . .
N60 Cu28 Cu30 63.8(4) . .
O26 Cu28 Cu30 124.3(3) . .
O28 Cu28 Cu30 41.1(2) . .
O29 Cu28 Cu30 48.3(2) . .
N56 Cu29 N57 159.1(4) . .
N56 Cu29 O20 95.3(4) . .
N57 Cu29 O20 96.5(4) . .
N56 Cu29 O28 88.5(4) . .
N57 Cu29 O28 87.6(4) . .
O20 Cu29 O28 156.3(3) . .
N59 Cu30 N58 153.2(5) . .
N59 Cu30 O23 97.5(4) . .
N58 Cu30 O23 96.7(4) . .
N59 Cu30 O28 85.8(4) . .
N58 Cu30 O28 87.7(4) . .
O23 Cu30 O28 162.0(4) . .
N59 Cu30 O29 100.6(4) . .
N58 Cu30 O29 102.0(4) . .
O23 Cu30 O29 90.4(3) . .
O28 Cu30 O29 71.6(3) . .
N59 Cu30 Cu28 64.6(3) . .
N58 Cu30 Cu28 122.7(3) . .
O23 Cu30 Cu28 125.5(3) . .
O28 Cu30 Cu28 40.7(2) . .
O29 Cu30 Cu28 49.0(2) . .
O30 P1 O29 109.3(5) . .
O30 P1 O31 109.6(5) . .
O29 P1 O31 109.0(5) . .
O30 P1 O32 110.4(5) . .
O29 P1 O32 109.6(5) . .
O31 P1 O32 108.9(5) . .
Cu2 O1 Cu1 117.0(4) . .
Cu2 O2 Cu3 119.4(4) . .
Cu3 O3 Cu4 112.0(4) . .
Cu5 O4 Cu4 118.5(4) . .
Cu5 O5 Cu6 119.7(4) . .
Cu6 O6 Cu1 115.7(4) . .
Cu7 O7 Cu8 117.9(5) . .
Cu7 O7 Cu6 106.9(4) . .
Cu8 O7 Cu6 115.9(4) . .
Cu8 O8 Cu9 111.1(5) . .
Cu9 O9 Cu10 120.1(4) . .
Cu9 O9 Cu1 116.0(4) . .
Cu10 O9 Cu1 106.9(4) . .
Cu10 O10 Cu11 118.0(4) . .
Cu10 O10 Cu22 111.8(4) . .
Cu11 O10 Cu22 112.9(4) . .
Cu11 O11 Cu12 121.2(5) . .
Cu12 O12 Cu13 123.0(5) . .
Cu13 O13 Cu14 121.2(5) . .
Cu15 O14 Cu14 116.9(5) . .
Cu15 O15 Cu16 122.8(5) . .
Cu17 O16 Cu16 121.8(5) . .
Cu18 O17 Cu17 122.2(5) . .
Cu18 O18 Cu7 117.1(4) . .
Cu18 O18 Cu19 112.6(4) . .
Cu7 O18 Cu19 111.3(4) . .
Cu20 O19 Cu19 119.2(4) . .
Cu20 O20 Cu21 110.4(4) . .
Cu20 O20 Cu29 118.2(4) . .
Cu21 O20 Cu29 116.9(4) . .
Cu22 O21 Cu21 120.5(4) . .
Cu23 O22 Cu22 111.8(4) . .
Cu23 O23 Cu30 119.4(4) . .
Cu23 O23 Cu24 105.6(4) . .
Cu30 O23 Cu24 117.6(5) . .
Cu24 O24 Cu25 115.8(5) . .
Cu25 O25 Cu26 115.3(5) . .
Cu26 O26 Cu28 117.1(4) . .
Cu26 O26 Cu27 106.3(4) . .
Cu28 O26 Cu27 118.1(4) . .
Cu27 O27 Cu19 112.0(4) . .
C91 O28 Cu29 121.5(8) . .
C91 O28 Cu30 116.6(8) . .
Cu29 O28 Cu30 99.0(4) . .
C91 O28 Cu28 117.8(8) . .
Cu29 O28 Cu28 99.4(4) . .
Cu30 O28 Cu28 98.2(4) . .
P1 O29 Cu30 132.1(5) . .
P1 O29 Cu28 132.5(5) . .
Cu30 O29 Cu28 82.7(3) . .
C92 O33 Cu27 120.2(8) . .
N2 N1 C3 107.7(12) . .
N2 N1 Cu1 118.9(9) . .
C3 N1 Cu1 131.3(11) . .
C1 N2 N1 106.9(13) . .
C1 N2 Cu2 133.8(12) . .
N1 N2 Cu2 119.0(9) . .
N4 N3 C6 106.9(12) . .
N4 N3 Cu2 119.6(8) . .
C6 N3 Cu2 132.6(11) . .
C4 N4 N3 107.7(12) . .
C4 N4 Cu3 129.6(11) . .
N3 N4 Cu3 118.7(8) . .
C9 N5 N6 108.4(10) . .
C9 N5 Cu3 132.8(9) . .
N6 N5 Cu3 117.6(8) . .
N5 N6 C7 107.2(11) . .
N5 N6 Cu4 119.1(8) . .
C7 N6 Cu4 132.7(10) . .
C12 N7 N8 107.2(11) . .
C12 N7 Cu4 132.4(10) . .
N8 N7 Cu4 120.2(9) . .
C10 N8 N7 108.8(12) . .
C10 N8 Cu5 131.7(12) . .
N7 N8 Cu5 119.3(9) . .
C15 N9 N10 107.0(11) . .
C15 N9 Cu5 132.7(10) . .
N10 N9 Cu5 119.8(8) . .
C13 N10 N9 107.6(12) . .
C13 N10 Cu6 131.1(11) . .
N9 N10 Cu6 118.7(8) . .
C18 N11 N12 108.5(11) . .
C18 N11 Cu6 132.2(10) . .
N12 N11 Cu6 117.2(9) . .
C16 N12 N11 106.1(12) . .
C16 N12 Cu1 132.4(10) . .
N11 N12 Cu1 119.4(9) . .
C21 N13 N14 109.2(13) . .
C21 N13 Cu7 130.7(11) . .
N14 N13 Cu7 119.3(10) . .
C19 N14 N13 106.2(13) . .
C19 N14 Cu8 131.3(10) . .
N13 N14 Cu8 119.6(10) . .
C24 N15 N16 107.6(12) . .
C24 N15 Cu8 134.6(11) . .
N16 N15 Cu8 117.5(9) . .
N15 N16 C22 107.2(12) . .
N15 N16 Cu9 117.5(9) . .
C22 N16 Cu9 135.3(11) . .
C27 N17 N18 106.9(12) . .
C27 N17 Cu9 130.0(11) . .
N18 N17 Cu9 120.6(9) . .
C25 N18 N17 107.9(13) . .
C25 N18 Cu10 133.1(12) . .
N17 N18 Cu10 118.8(9) . .
N20 N19 C30 107.7(12) . .
N20 N19 Cu10 121.0(9) . .
C30 N19 Cu10 129.6(11) . .
C28 N20 N19 107.7(13) . .
C28 N20 Cu11 133.7(12) . .
N19 N20 Cu11 118.3(8) . .
C33 N21 N22 107.1(13) . .
C33 N21 Cu11 130.5(12) . .
N22 N21 Cu11 120.6(9) . .
C31 N22 N21 107.6(12) . .
C31 N22 Cu12 132.2(11) . .
N21 N22 Cu12 120.0(9) . .
C36 N23 N24 106.0(12) . .
C36 N23 Cu12 132.2(11) . .
N24 N23 Cu12 121.6(9) . .
C34 N24 N23 108.0(13) . .
C34 N24 Cu13 132.3(12) . .
N23 N24 Cu13 118.4(9) . .
C39 N25 N26 108.1(12) . .
C39 N25 Cu13 131.0(11) . .
N26 N25 Cu13 120.8(9) . .
C37 N26 N25 107.7(12) . .
C37 N26 Cu14 128.9(11) . .
N25 N26 Cu14 119.8(9) . .
N28 N27 C42 102.0(13) . .
N28 N27 Cu14 125.0(12) . .
C42 N27 Cu14 133.0(11) . .
C40 N28 N27 112.6(14) . .
C40 N28 Cu15 131.9(12) . .
N27 N28 Cu15 114.2(11) . .
C45 N29 N30 105.9(12) . .
C45 N29 Cu15 130.0(10) . .
N30 N29 Cu15 119.9(9) . .
C43 N30 N29 107.9(13) . .
C43 N30 Cu16 131.2(11) . .
N29 N30 Cu16 120.7(9) . .
C48 N31 N32 107.9(12) . .
C48 N31 Cu16 130.3(11) . .
N32 N31 Cu16 120.9(9) . .
C46 N32 N31 108.1(13) . .
C46 N32 Cu17 132.1(11) . .
N31 N32 Cu17 119.0(9) . .
N34 N33 C51 107.1(12) . .
N34 N33 Cu17 121.6(9) . .
C51 N33 Cu17 131.3(11) . .
C49 N34 N33 109.4(12) . .
C49 N34 Cu18 129.9(11) . .
N33 N34 Cu18 120.2(9) . .
C54 N35 N36 105.9(12) . .
C54 N35 Cu18 134.8(10) . .
N36 N35 Cu18 119.2(9) . .
C52 N36 N35 108.5(12) . .
C52 N36 Cu7 130.9(11) . .
N35 N36 Cu7 118.4(9) . .
C57 N37 N38 107.3(12) . .
C57 N37 Cu19 132.3(10) . .
N38 N37 Cu19 119.3(8) . .
C55 N38 N37 108.3(12) . .
C55 N38 Cu20 131.5(11) . .
N37 N38 Cu20 120.1(9) . .
C60 N39 N40 108.0(12) . .
C60 N39 Cu20 133.6(10) . .
N40 N39 Cu20 117.9(8) . .
C58 N40 N39 108.1(11) . .
C58 N40 Cu21 133.7(10) . .
N39 N40 Cu21 117.9(8) . .
C63 N41 N42 108.3(11) . .
C63 N41 Cu21 132.1(10) . .
N42 N41 Cu21 119.5(9) . .
C61 N42 N41 107.4(12) . .
C61 N42 Cu22 132.8(11) . .
N41 N42 Cu22 119.2(9) . .
C66 N43 N44 107.6(12) . .
C66 N43 Cu22 133.6(11) . .
N44 N43 Cu22 117.3(9) . .
C64 N44 N43 105.5(14) . .
C64 N44 Cu23 134.2(13) . .
N43 N44 Cu23 119.2(9) . .
N46 N45 C69 109.2(12) . .
N46 N45 Cu23 116.5(9) . .
C69 N45 Cu23 134.3(11) . .
N45 N46 C67 108.3(12) . .
N45 N46 Cu24 116.2(9) . .
C67 N46 Cu24 135.4(11) . .
C72 N47 N48 109.6(14) . .
C72 N47 Cu24 133.3(12) . .
N48 N47 Cu24 116.9(10) . .
C70 N48 N47 105.4(14) . .
C70 N48 Cu25 133.0(13) . .
N47 N48 Cu25 121.5(10) . .
C75 N49 N50 105.5(14) . .
C75 N49 Cu25 132.6(11) . .
N50 N49 Cu25 121.1(10) . .
C73 N50 N49 109.8(13) . .
C73 N50 Cu26 131.8(11) . .
N49 N50 Cu26 117.3(10) . .
N52 N51 C78 108.5(12) . .
N52 N51 Cu26 117.5(9) . .
C78 N51 Cu26 133.9(11) . .
N51 N52 C76 108.2(11) . .
N51 N52 Cu27 115.6(8) . .
C76 N52 Cu27 136.2(11) . .
C81 N53 N54 106.9(12) . .
C81 N53 Cu27 133.8(11) . .
N54 N53 Cu27 118.8(8) . .
C79 N54 N53 107.2(12) . .
C79 N54 Cu19 135.4(11) . .
N53 N54 Cu19 117.3(8) . .
C84 N55 N56 107.1(11) . .
C84 N55 Cu28 136.8(10) . .
N56 N55 Cu28 116.0(8) . .
C82 N56 N55 108.2(11) . .
C82 N56 Cu29 135.2(11) . .
N55 N56 Cu29 116.5(9) . .
C87 N57 N58 108.0(11) . .
C87 N57 Cu29 134.9(10) . .
N58 N57 Cu29 117.1(9) . .
C85 N58 N57 107.5(12) . .
C85 N58 Cu30 136.6(11) . .
N57 N58 Cu30 115.5(8) . .
C90 N59 N60 107.4(12) . .
C90 N59 Cu30 136.1(10) . .
N60 N59 Cu30 116.2(9) . .
C88 N60 N59 108.3(12) . .
C88 N60 Cu28 135.6(10) . .
N59 N60 Cu28 115.4(9) . .
C106 N61 C102 112.3(19) . .
C106 N61 C94 114.9(18) . .
C102 N61 C94 106.8(17) . .
C106 N61 C98 106.2(18) . .
C102 N61 C98 108.8(18) . .
C94 N61 C98 107.7(17) . .
N2 C1 C2 111.3(16) . .
C1 C2 C3 104.6(14) . .
N1 C3 C2 109.5(15) . .
N4 C4 C5 109.2(15) . .
C6 C5 C4 105.3(14) . .
C5 C6 N3 110.9(14) . .
N6 C7 C8 109.8(12) . .
C9 C8 C7 104.7(12) . .
N5 C9 C8 109.9(12) . .
N8 C10 C11 108.8(14) . .
C12 C11 C10 105.0(13) . .
N7 C12 C11 110.2(13) . .
N10 C13 C14 110.6(15) . .
C15 C14 C13 104.4(14) . .
N9 C15 C14 110.3(13) . .
N12 C16 C17 111.4(15) . .
C16 C17 C18 103.3(15) . .
N11 C18 C17 110.7(14) . .
N14 C19 C20 110.3(13) . .
C19 C20 C21 106.1(15) . .
N13 C21 C20 108.2(15) . .
N16 C22 C23 109.7(15) . .
C24 C23 C22 105.4(15) . .
N15 C24 C23 110.1(15) . .
N18 C25 C26 110.2(16) . .
C25 C26 C27 105.7(16) . .
N17 C27 C26 109.3(15) . .
N20 C28 C29 110.6(15) . .
C28 C29 C30 103.8(14) . .
N19 C30 C29 110.0(16) . .
N22 C31 C32 110.6(14) . .
C31 C32 C33 105.0(15) . .
N21 C33 C32 109.7(16) . .
N24 C34 C35 112.3(16) . .
C34 C35 C36 103.0(14) . .
N23 C36 C35 110.7(14) . .
N26 C37 C38 111.4(14) . .
C37 C38 C39 103.8(13) . .
N25 C39 C38 108.8(14) . .
N28 C40 C41 110.6(15) . .
C40 C41 C42 102.8(15) . .
C41 C42 N27 111.9(14) . .
N30 C43 C44 112.1(14) . .
C43 C44 C45 102.9(14) . .
C44 C45 N29 111.2(14) . .
N32 C46 C47 109.2(15) . .
C48 C47 C46 105.8(15) . .
N31 C48 C47 109.0(15) . .
N34 C49 C50 109.6(14) . .
C51 C50 C49 103.0(13) . .
C50 C51 N33 110.9(14) . .
N36 C52 C53 110.0(14) . .
C54 C53 C52 103.8(13) . .
N35 C54 C53 111.7(13) . .
N38 C55 C56 108.0(15) . .
C57 C56 C55 105.3(15) . .
N37 C57 C56 111.1(15) . .
N40 C58 C59 108.9(13) . .
C58 C59 C60 104.1(12) . .
N39 C60 C59 111.0(13) . .
N42 C61 C62 110.6(14) . .
C61 C62 C63 105.7(14) . .
N41 C63 C62 108.0(14) . .
N44 C64 C65 112.2(18) . .
C66 C65 C64 103.8(15) . .
N43 C66 C65 110.8(15) . .
N46 C67 C68 108.2(14) . .
C69 C68 C67 105.8(14) . .
N45 C69 C68 108.5(14) . .
N48 C70 C71 111(2) . .
C70 C71 C72 107(2) . .
C71 C72 N47 107.2(17) . .
N50 C73 C74 109.1(16) . .
C73 C74 C75 106.1(16) . .
C74 C75 N49 109.5(16) . .
N52 C76 C77 108.9(13) . .
C78 C77 C76 105.6(13) . .
N51 C78 C77 108.7(14) . .
N54 C79 C80 110.3(14) . .
C79 C80 C81 105.4(13) . .
N53 C81 C80 110.2(13) . .
N56 C82 C83 109.8(14) . .
C84 C83 C82 104.2(13) . .
N55 C84 C83 110.6(13) . .
N58 C85 C86 109.9(13) . .
C85 C86 C87 104.7(13) . .
N57 C87 C86 109.9(13) . .
N60 C88 C89 108.3(14) . .
C88 C89 C90 105.8(14) . .
N59 C90 C89 110.1(14) . .
C95 C94 N61 112(2) . .
C94 C95 C96 104(2) . .
C97 C96 C95 112(3) . .
C99 C98 N61 114(2) . .
C98 C99 C100 103(2) . .
C101 C100 C99 110(2) . .
C103 C102 N61 117(2) . .
C102 C103 C104 109(3) . .
C105 C104 C103 106(3) . .
N61 C106 C107 113(2) . .
C106 C107 C108 110(2) . .
C107 C108 C109 114(3) . .
O300 C300 C400 129(7) . .
O400 C400 C300 84(3) . .
C800 O800 C800 179.997(15) . 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.934(10) .
Cu1 O6 1.926(9) .
Cu1 N12 1.974(12) .
Cu1 N1 1.998(11) .
Cu1 O9 2.404(9) .
Cu2 O2 1.925(10) .
Cu2 O1 1.934(9) .
Cu2 N3 1.964(11) .
Cu2 N2 1.985(13) .
Cu3 O3 1.944(9) .
Cu3 O2 1.939(9) .
Cu3 N5 1.971(11) .
Cu3 N4 1.996(12) .
Cu4 O4 1.936(9) .
Cu4 N6 1.956(11) .
Cu4 O3 1.961(9) .
Cu4 N7 1.989(11) .
Cu5 O4 1.927(9) .
Cu5 O5 1.933(9) .
Cu5 N9 1.991(11) .
Cu5 N8 2.003(12) .
Cu6 O6 1.913(9) .
Cu6 O5 1.944(10) .
Cu6 N10 2.002(11) .
Cu6 N11 2.012(12) .
Cu6 O7 2.380(9) .
Cu7 O7 1.918(9) .
Cu7 N13 1.938(13) .
Cu7 N36 1.952(12) .
Cu7 O18 1.931(9) .
Cu8 O8 1.918(10) .
Cu8 O7 1.933(9) .
Cu8 N14 1.951(13) .
Cu8 N15 1.951(12) .
Cu9 O9 1.919(9) .
Cu9 N16 1.950(13) .
Cu9 O8 1.926(10) .
Cu9 N17 1.964(12) .
Cu10 O10 1.919(10) .
Cu10 O9 1.916(9) .
Cu10 N19 1.947(12) .
Cu10 N18 1.979(13) .
Cu11 O11 1.909(11) .
Cu11 O10 1.927(9) .
Cu11 N20 1.965(12) .
Cu11 N21 1.961(13) .
Cu12 O12 1.904(10) .
Cu12 O11 1.938(10) .
Cu12 N23 1.966(12) .
Cu12 N22 1.960(13) .
Cu13 O13 1.931(10) .
Cu13 O12 1.925(10) .
Cu13 N24 1.984(13) .
Cu13 N25 1.962(12) .
Cu14 N27 1.874(15) .
Cu14 O14 1.922(10) .
Cu14 O13 1.952(10) .
Cu14 N26 1.984(11) .
Cu15 O14 1.905(10) .
Cu15 O15 1.934(10) .
Cu15 N29 1.973(12) .
Cu15 N28 1.999(14) .
Cu16 O15 1.927(10) .
Cu16 N31 1.971(12) .
Cu16 O16 1.924(9) .
Cu16 N30 1.963(12) .
Cu17 O16 1.904(10) .
Cu17 O17 1.926(10) .
Cu17 N33 1.968(12) .
Cu17 N32 1.973(13) .
Cu18 O18 1.910(8) .
Cu18 O17 1.913(10) .
Cu18 N35 1.962(12) .
Cu18 N34 1.979(12) .
Cu19 O19 1.954(9) .
Cu19 O27 1.958(9) .
Cu19 N54 1.977(12) .
Cu19 N37 2.032(12) .
Cu19 O18 2.387(8) .
Cu20 O19 1.917(8) .
Cu20 N38 1.943(12) .
Cu20 O20 1.950(9) .
Cu20 N39 1.963(12) .
Cu21 O21 1.915(9) .
Cu21 O20 1.956(9) .
Cu21 N41 1.952(12) .
Cu21 N40 1.977(12) .
Cu22 O21 1.935(9) .
Cu22 O22 1.966(10) .
Cu22 N43 1.983(13) .
Cu22 N42 2.022(12) .
Cu22 O10 2.393(8) .
Cu23 O22 1.929(10) .
Cu23 N44 1.947(13) .
Cu23 O23 1.965(10) .
Cu23 N45 1.989(12) .
Cu24 N47 1.966(14) .
Cu24 O24 1.946(9) .
Cu24 O23 1.970(10) .
Cu24 N46 2.028(11) .
Cu25 N49 1.968(16) .
Cu25 O25 1.947(11) .
Cu25 O24 1.943(10) .
Cu25 N48 1.997(13) .
Cu26 N50 1.941(12) .
Cu26 O25 1.940(10) .
Cu26 O26 1.952(9) .
Cu26 N51 1.996(12) .
Cu27 N53 1.943(12) .
Cu27 O27 1.956(9) .
Cu27 O26 1.972(9) .
Cu27 N52 2.004(11) .
Cu27 O33 2.398(10) .
Cu28 N55 1.955(11) .
Cu28 N60 1.968(12) .
Cu28 O26 1.980(8) .
Cu28 O28 2.016(9) .
Cu28 O29 2.327(9) .
Cu28 Cu30 3.059(2) .
Cu29 N56 1.935(11) .
Cu29 N57 1.933(11) .
Cu29 O20 1.992(9) .
Cu29 O28 2.017(10) .
Cu30 N59 1.934(13) .
Cu30 N58 1.961(12) .
Cu30 O23 1.982(9) .
Cu30 O28 2.031(9) .
Cu30 O29 2.303(9) .
P1 O30 1.544(9) .
P1 O29 1.527(9) .
P1 O31 1.536(11) .
P1 O32 1.550(9) .
O28 C91 1.436(15) .
O33 C92 1.432(17) .
O34 C93 1.412(17) .
N1 N2 1.361(17) .
N1 C3 1.358(18) .
N2 C1 1.336(18) .
N3 N4 1.388(17) .
N3 C6 1.350(18) .
N4 C4 1.342(18) .
N5 C9 1.342(16) .
N5 N6 1.373(15) .
N6 C7 1.357(16) .
N7 C12 1.335(16) .
N7 N8 1.338(16) .
N8 C10 1.330(19) .
N9 C15 1.341(17) .
N9 N10 1.389(16) .
N10 C13 1.326(19) .
N11 C18 1.336(19) .
N11 N12 1.359(15) .
N12 C16 1.352(19) .
N13 C21 1.35(2) .
N13 N14 1.374(16) .
N14 C19 1.356(19) .
N15 C24 1.336(19) .
N15 N16 1.366(16) .
N16 C22 1.352(19) .
N17 C27 1.353(19) .
N17 N18 1.353(16) .
N18 C25 1.34(2) .
N19 N20 1.357(17) .
N19 C30 1.36(2) .
N20 C28 1.330(18) .
N21 C33 1.36(2) .
N21 N22 1.368(17) .
N22 C31 1.340(18) .
N23 C36 1.377(19) .
N23 N24 1.386(16) .
N24 C34 1.32(2) .
N25 C39 1.351(17) .
N25 N26 1.367(16) .
N26 C37 1.315(18) .
N27 N28 1.347(17) .
N27 C42 1.43(2) .
N28 C40 1.32(2) .
N29 C45 1.338(18) .
N29 N30 1.377(16) .
N30 C43 1.301(18) .
N31 C48 1.343(19) .
N31 N32 1.377(17) .
N32 C46 1.326(19) .
N33 N34 1.327(16) .
N33 C51 1.337(17) .
N34 C49 1.325(18) .
N35 C54 1.339(18) .
N35 N36 1.370(16) .
N36 C52 1.325(19) .
N37 C57 1.333(19) .
N37 N38 1.363(15) .
N38 C55 1.336(19) .
N39 C60 1.310(17) .
N39 N40 1.365(15) .
N40 C58 1.353(17) .
N41 C63 1.352(18) .
N41 N42 1.370(15) .
N42 C61 1.315(17) .
N43 C66 1.356(18) .
N43 N44 1.366(17) .
N44 C64 1.346(19) .
N45 N46 1.350(16) .
N45 C69 1.347(17) .
N46 C67 1.357(18) .
N47 C72 1.33(2) .
N47 N48 1.354(17) .
N48 C70 1.33(2) .
N49 C75 1.38(2) .
N49 N50 1.375(16) .
N50 C73 1.33(2) .
N51 N52 1.348(16) .
N51 C78 1.362(18) .
N52 C76 1.360(17) .
N53 C81 1.338(17) .
N53 N54 1.400(16) .
N54 C79 1.317(17) .
N55 C84 1.354(17) .
N55 N56 1.353(16) .
N56 C82 1.343(18) .
N57 C87 1.341(17) .
N57 N58 1.351(16) .
N58 C85 1.349(17) .
N59 C90 1.330(19) .
N59 N60 1.361(15) .
N60 C88 1.351(18) .
N61 C106 1.506(17) .
N61 C102 1.533(17) .
N61 C94 1.56(3) .
N61 C98 1.57(3) .
C1 C2 1.36(2) .
C2 C3 1.37(2) .
C4 C5 1.40(2) .
C5 C6 1.35(2) .
C7 C8 1.389(19) .
C8 C9 1.387(19) .
C10 C11 1.37(2) .
C11 C12 1.35(2) .
C13 C14 1.38(2) .
C14 C15 1.38(2) .
C16 C17 1.38(2) .
C17 C18 1.38(2) .
C19 C20 1.36(2) .
C20 C21 1.38(2) .
C22 C23 1.36(2) .
C23 C24 1.36(2) .
C25 C26 1.34(2) .
C26 C27 1.37(2) .
C28 C29 1.39(2) .
C29 C30 1.37(2) .
C31 C32 1.37(2) .
C32 C33 1.37(2) .
C34 C35 1.39(2) .
C35 C36 1.39(2) .
C37 C38 1.38(2) .
C38 C39 1.40(2) .
C40 C41 1.39(2) .
C41 C42 1.38(2) .
C43 C44 1.37(2) .
C44 C45 1.37(2) .
C46 C47 1.39(2) .
C47 C48 1.37(2) .
C49 C50 1.39(2) .
C50 C51 1.37(2) .
C52 C53 1.38(2) .
C53 C54 1.36(2) .
C55 C56 1.41(2) .
C56 C57 1.33(2) .
C58 C59 1.39(2) .
C59 C60 1.39(2) .
C61 C62 1.37(2) .
C62 C63 1.38(2) .
C64 C65 1.36(2) .
C65 C66 1.35(2) .
C67 C68 1.40(2) .
C68 C69 1.39(2) .
C70 C71 1.33(3) .
C71 C72 1.36(3) .
C73 C74 1.37(2) .
C74 C75 1.37(2) .
C76 C77 1.39(2) .
C77 C78 1.38(2) .
C79 C80 1.38(2) .
C80 C81 1.36(2) .
C82 C83 1.387(19) .
C83 C84 1.364(19) .
C85 C86 1.37(2) .
C86 C87 1.372(19) .
C88 C89 1.37(2) .
C89 C90 1.37(2) .
C94 C95 1.48(3) .
C95 C96 1.58(4) .
C96 C97 1.46(4) .
C98 C99 1.45(3) .
C99 C100 1.62(4) .
C100 C101 1.42(3) .
C102 C103 1.540(18) .
C103 C104 1.568(19) .
C104 C105 1.534(19) .
C106 C107 1.531(18) .
C107 C108 1.543(18) .
C108 C109 1.556(19) .
C200 O200 1.42(2) .
C300 O300 1.43(2) .
C300 C400 2.01(6) .
C400 O400 1.455(19) .
C500 O500 1.42(2) .
C600 O600 1.43(2) .
C700 O700 1.44(2) .
C800 O800 1.44(2) .
O800 C800 1.44(2) 3_765
C900 O900 1.43(2) .
C210 O210 1.43(2) .
C310 O310 1.450(19) .
C410 O410 1.43(2) .
C510 O510 1.43(2) .
C610 O610 1.42(2) .
C710 O710 1.43(2) .
C810 O810 1.44(2) .
C910 O910 1.42(2) .
