#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338017.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_4338017
loop_
_publ_author_name
'Craig, Gavin A.'
'Schütze, Mike'
'Aguilà, David'
'Roubeau, Olivier'
'Ribas-Ariño, Jordi'
'Vela, Sergi'
'Teat, Simon J.'
'Aromí, Guillem'
_publ_section_title
;
 Linear or Cyclic Clusters of Cu(II) with a Hierarchical Relationship.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3290
_journal_paper_doi               10.1021/ic402647t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C216 H146 Cu16 N46 O20, 5.5(C5 H5 N), 2(C H4 O), H2 O'
_chemical_formula_sum            'C245.5 H183.5 Cu16 N51.5 O23'
_chemical_formula_weight         5239.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.881(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.052(6)
_cell_length_b                   41.569(6)
_cell_length_c                   40.712(6)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.01
_cell_measurement_theta_min      2.29
_cell_volume                     59914(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1729
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95219
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        18.000
_diffrn_reflns_theta_max         17.839
_diffrn_reflns_theta_min         0.755
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       plate
_exptl_crystal_F_000             21320
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1670
_refine_ls_number_reflns         20047
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10850
_reflns_number_total             20047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402647t_si_005.cif
_cod_data_source_block           311M12Giso
_cod_depositor_comments
'Adding full bibliography for 4338014--4338017.cif.'
_cod_original_formula_sum        'C245.50 H183.50 Cu16 N51.50 O23'
_cod_database_code               4338017
#BEGIN Tags that were not found in dictionaries:
_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   0.826
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.07873(5) 0.21609(4) 0.45923(5) 0.0527(6) Uani 1 1 d . . .
Cu2 Cu 0.06021(5) 0.26104(4) 0.53664(5) 0.0573(6) Uani 1 1 d . . .
Cu3 Cu 0.15300(5) 0.28420(4) 0.61900(5) 0.0589(6) Uani 1 1 d . . .
Cu4 Cu 0.22007(5) 0.26219(4) 0.69274(5) 0.0517(6) Uani 1 1 d . . .
Cu5 Cu 0.28941(5) 0.27364(4) 0.76844(5) 0.0460(6) Uani 1 1 d . . .
Cu6 Cu 0.38946(5) 0.25606(4) 0.83883(5) 0.0436(5) Uani 1 1 d . . .
Cu7 Cu 0.38422(5) 0.20831(4) 0.91930(5) 0.0451(6) Uani 1 1 d . . .
Cu8 Cu 0.35470(5) 0.13249(4) 0.90764(5) 0.0489(6) Uani 1 1 d . . .
Cu9 Cu 0.34287(5) 0.05660(4) 0.92670(5) 0.0482(6) Uani 1 1 d . . .
Cu10 Cu 0.24958(5) 0.01033(4) 0.85746(5) 0.0443(5) Uani 1 1 d . . .
Cu11 Cu 0.25716(5) -0.00865(4) 0.77033(4) 0.0426(5) Uani 1 1 d . . .
Cu12 Cu 0.23947(5) 0.01250(4) 0.69131(5) 0.0448(5) Uani 1 1 d . . .
Cu13 Cu 0.22680(5) 0.00563(4) 0.61102(5) 0.0510(6) Uani 1 1 d . . .
Cu14 Cu 0.23670(5) 0.03039(4) 0.52720(5) 0.0481(6) Uani 1 1 d . . .
Cu15 Cu 0.14116(5) 0.07227(4) 0.45755(5) 0.0450(6) Uani 1 1 d . . .
Cu16 Cu 0.12054(5) 0.14492(4) 0.47705(5) 0.0436(5) Uani 1 1 d . . .
O1 O 0.0702(2) 0.17032(18) 0.4462(2) 0.047(3) Uani 1 1 d . . .
O2 O 0.1680(2) 0.28988(19) 0.6728(2) 0.040(2) Uani 1 1 d . . .
O3 O 0.2620(2) 0.2934(2) 0.7184(2) 0.047(3) Uani 1 1 d . . .
O4 O 0.4007(2) 0.16372(17) 0.9347(2) 0.039(3) Uani 1 1 d . . .
O5 O 0.3451(2) 0.10163(18) 0.9430(2) 0.048(3) Uani 1 1 d . . .
O6 O 0.2207(2) -0.02085(19) 0.7189(2) 0.046(3) Uani 1 1 d . . .
O7 O 0.2581(2) -0.0137(2) 0.6617(2) 0.044(3) Uani 1 1 d . . .
O8 O 0.1351(2) 0.11782(18) 0.4425(2) 0.039(2) Uani 1 1 d . . .
O9 O 0.1333(3) 0.0263(2) 0.4550(2) 0.051(3) Uani 1 1 d . . .
O10 O 0.2069(2) 0.27392(19) 0.6411(2) 0.052(3) Uani 1 1 d . . .
O11 O 0.2390(2) 0.2529(2) 0.7451(2) 0.049(3) Uani 1 1 d . . .
O12 O 0.3542(3) 0.01072(18) 0.9269(2) 0.043(3) Uani 1 1 d . . .
O13 O 0.3727(2) 0.25409(18) 0.9193(2) 0.046(3) Uani 1 1 d . . .
O14 O 0.2832(2) 0.00716(19) 0.7415(2) 0.042(3) Uani 1 1 d . . .
O15 O 0.2015(3) 0.01863(19) 0.6402(2) 0.046(3) Uani 1 1 d . . .
O16 O 0.0794(2) 0.2618(2) 0.4518(3) 0.067(3) Uani 1 1 d . . .
O17 O 0.0814(3) 0.2950(2) 0.5083(3) 0.096(4) Uani 1 1 d . . .
O18 O 0.3847(2) 0.29417(18) 0.8755(2) 0.042(3) Uani 1 1 d . . .
O19 O 0.2975(2) -0.02314(19) 0.8809(3) 0.061(3) Uani 1 1 d . . .
O20 O 0.1933(3) -0.0069(2) 0.5039(3) 0.072(3) Uani 1 1 d . . .
N1 N 0.0343(3) 0.2158(3) 0.4678(3) 0.037(3) Uani 1 1 d . . .
N2 N 0.0293(3) 0.2365(3) 0.4893(3) 0.049(4) Uani 1 1 d . . .
N3 N 0.0088(3) 0.2713(3) 0.5296(3) 0.052(3) Uani 1 1 d . . .
N4 N 0.0719(4) 0.2897(3) 0.5788(4) 0.058(4) Uani 1 1 d . U .
N5 N 0.1026(3) 0.2971(3) 0.6107(3) 0.051(4) Uani 1 1 d . . .
N6 N 0.3342(3) 0.2946(3) 0.7712(3) 0.041(3) Uani 1 1 d . . .
N7 N 0.3692(4) 0.2850(2) 0.7955(3) 0.036(3) Uani 1 1 d . . .
N8 N 0.4372(3) 0.2704(2) 0.8400(3) 0.039(3) Uani 1 1 d . . .
N9 N 0.4280(3) 0.2357(3) 0.8853(3) 0.045(3) Uani 1 1 d . . .
N10 N 0.4262(3) 0.2131(2) 0.9086(3) 0.032(3) Uani 1 1 d . . .
N11 N 0.2969(3) 0.0521(3) 0.9301(4) 0.050(4) Uani 1 1 d . . .
N12 N 0.2683(4) 0.0311(3) 0.9091(3) 0.045(3) Uani 1 1 d . . .
N13 N 0.2098(3) -0.0027(2) 0.8707(3) 0.036(3) Uani 1 1 d . . .
N14 N 0.2184(3) -0.0164(2) 0.8146(3) 0.040(3) Uani 1 1 d . . .
N15 N 0.2202(3) -0.0258(2) 0.7833(3) 0.039(3) Uani 1 1 d . . .
N16 N 0.2670(3) -0.0073(3) 0.6001(3) 0.048(3) Uani 1 1 d . . .
N17 N 0.2689(3) 0.0037(2) 0.5694(3) 0.047(3) Uani 1 1 d . . .
N18 N 0.2780(3) 0.0212(2) 0.5142(3) 0.043(3) Uani 1 1 d . . .
N19 N 0.2175(3) 0.0517(2) 0.4763(3) 0.033(3) Uani 1 1 d . . .
N20 N 0.1886(3) 0.0717(3) 0.4574(3) 0.039(3) Uani 1 1 d . . .
N21 N 0.1001(3) 0.0784(3) 0.4678(3) 0.044(3) Uani 1 1 d . . .
N22 N 0.0985(3) 0.1072(3) 0.4839(3) 0.048(3) Uani 1 1 d . . .
N23 N 0.0905(3) 0.1551(3) 0.5244(3) 0.044(3) Uani 1 1 d . . .
N24 N 0.1070(3) 0.2353(3) 0.5615(3) 0.046(3) Uani 1 1 d . U .
N25 N 0.1406(4) 0.2514(3) 0.5781(3) 0.059(4) Uani 1 1 d . . .
N26 N 0.3102(4) 0.2369(2) 0.8048(3) 0.047(3) Uani 1 1 d . . .
N27 N 0.3455(3) 0.2264(2) 0.8202(3) 0.036(3) Uani 1 1 d . . .
N28 N 0.3800(3) 0.1463(2) 0.8582(3) 0.036(3) Uani 1 1 d . . .
N29 N 0.3809(3) 0.0969(2) 0.8994(3) 0.042(3) Uani 1 1 d . . .
N30 N 0.3807(3) 0.0665(3) 0.9140(3) 0.037(3) Uani 1 1 d . . .
N31 N 0.3384(3) 0.1984(3) 0.9193(3) 0.045(3) Uani 1 1 d . U .
N32 N 0.3245(3) 0.1686(3) 0.9079(3) 0.041(3) Uani 1 1 d . . .
N33 N 0.2806(3) 0.1179(3) 0.8710(3) 0.050(3) Uani 1 1 d . . .
N34 N 0.2662(3) 0.0392(3) 0.8290(3) 0.040(3) Uani 1 1 d . . .
N35 N 0.2806(3) 0.0284(3) 0.8074(3) 0.048(3) Uani 1 1 d . . .
N36 N 0.2022(3) 0.0430(2) 0.5748(3) 0.052(4) Uani 1 1 d . . .
N37 N 0.2173(3) 0.0580(3) 0.5547(3) 0.044(3) Uani 1 1 d . U .
N38 N 0.1954(3) 0.1376(3) 0.5147(3) 0.044(3) Uani 1 1 d . . .
N39 N 0.1474(4) 0.1840(3) 0.4780(3) 0.044(3) Uani 1 1 d . . .
N40 N 0.1275(3) 0.2122(3) 0.4641(3) 0.043(3) Uani 1 1 d . . .
C1 C 0.0349(4) 0.1578(3) 0.4246(4) 0.041(4) Uiso 1 1 d . . .
C2 C 0.0326(4) 0.1314(3) 0.4029(4) 0.056(5) Uiso 1 1 d . . .
H2A H 0.0549 0.1218 0.4045 0.067 Uiso 1 1 calc R U .
C3 C -0.0025(4) 0.1193(3) 0.3789(4) 0.054(4) Uiso 1 1 d . . .
H3A H -0.0044 0.1015 0.3635 0.065 Uiso 1 1 calc R U .
C4 C -0.0359(4) 0.1327(3) 0.3768(4) 0.058(5) Uiso 1 1 d . . .
H4A H -0.0601 0.1241 0.3606 0.069 Uiso 1 1 calc R U .
C5 C -0.0319(4) 0.1576(3) 0.3983(4) 0.052(4) Uiso 1 1 d . . .
H5A H -0.0544 0.1670 0.3964 0.062 Uiso 1 1 calc R U .
C6 C 0.0033(4) 0.1719(3) 0.4244(4) 0.033(4) Uiso 1 1 d . . .
C7 C 0.0033(4) 0.1977(3) 0.4473(4) 0.038(4) Uiso 1 1 d . . .
C8 C -0.0241(4) 0.2104(3) 0.4558(4) 0.038(4) Uiso 1 1 d . . .
H8A H -0.0497 0.2036 0.4454 0.046 Uiso 1 1 calc R U .
C9 C -0.0076(5) 0.2346(3) 0.4821(4) 0.050(4) Uiso 1 1 d . . .
C10 C -0.0205(4) 0.2550(3) 0.5026(4) 0.046(4) Uiso 1 1 d . . .
C11 C -0.0572(4) 0.2606(3) 0.4975(4) 0.047(4) Uiso 1 1 d . . .
H11A H -0.0781 0.2491 0.4791 0.057 Uiso 1 1 calc R U .
C12 C -0.0625(4) 0.2830(3) 0.5196(4) 0.065(5) Uiso 1 1 d . . .
H12A H -0.0870 0.2878 0.5165 0.078 Uiso 1 1 calc R U .
C13 C -0.0301(4) 0.2987(3) 0.5472(4) 0.052(4) Uiso 1 1 d . . .
H13A H -0.0332 0.3145 0.5624 0.062 Uiso 1 1 calc R U .
C14 C 0.0035(4) 0.2923(3) 0.5523(4) 0.052(4) Uiso 1 1 d . . .
C15 C 0.0415(5) 0.3014(4) 0.5814(5) 0.065(5) Uiso 1 1 d . . .
C16 C 0.0520(4) 0.3173(3) 0.6142(4) 0.054(4) Uiso 1 1 d . . .
H16A H 0.0366 0.3283 0.6226 0.065 Uiso 1 1 calc R U .
C17 C 0.0924(4) 0.3131(3) 0.6327(4) 0.045(4) Uiso 1 1 d . . .
C18 C 0.1190(4) 0.3224(3) 0.6706(4) 0.053(4) Uiso 1 1 d . . .
C19 C 0.1057(4) 0.3438(3) 0.6896(4) 0.056(5) Uiso 1 1 d . . .
H19A H 0.0813 0.3531 0.6768 0.067 Uiso 1 1 calc R U .
C20 C 0.1296(4) 0.3507(3) 0.7278(4) 0.056(5) Uiso 1 1 d . . .
H20A H 0.1206 0.3639 0.7411 0.068 Uiso 1 1 calc R U .
C21 C 0.1660(4) 0.3383(3) 0.7457(4) 0.052(4) Uiso 1 1 d . . .
H21A H 0.1825 0.3442 0.7706 0.062 Uiso 1 1 calc R U .
C22 C 0.1784(4) 0.3176(3) 0.7273(4) 0.038(4) Uiso 1 1 d . . .
H22A H 0.2027 0.3082 0.7405 0.046 Uiso 1 1 calc R U .
C23 C 0.1562(4) 0.3098(3) 0.6901(4) 0.047(4) Uiso 1 1 d . . .
C24 C 0.2700(4) 0.3223(3) 0.7078(4) 0.041(4) Uiso 1 1 d . . .
C25 C 0.2389(4) 0.3393(3) 0.6806(4) 0.042(4) Uiso 1 1 d . . .
H25A H 0.2143 0.3303 0.6707 0.050 Uiso 1 1 calc R U .
C26 C 0.2439(4) 0.3690(3) 0.6680(4) 0.047(4) Uiso 1 1 d . . .
H26A H 0.2227 0.3812 0.6511 0.056 Uiso 1 1 calc R U .
C27 C 0.2797(4) 0.3804(3) 0.6804(3) 0.038(4) Uiso 1 1 d . . .
H27A H 0.2838 0.3996 0.6702 0.046 Uiso 1 1 calc R U .
C28 C 0.3107(4) 0.3639(3) 0.7085(3) 0.036(4) Uiso 1 1 d . . .
H28A H 0.3353 0.3730 0.7188 0.043 Uiso 1 1 calc R U .
C29 C 0.3050(4) 0.3338(3) 0.7211(3) 0.030(4) Uiso 1 1 d . . .
C30 C 0.3386(4) 0.3185(3) 0.7500(4) 0.030(4) Uiso 1 1 d . . .
C31 C 0.3759(4) 0.3237(3) 0.7619(3) 0.034(4) Uiso 1 1 d . . .
H31A H 0.3866 0.3392 0.7524 0.041 Uiso 1 1 calc R U .
C32 C 0.3960(4) 0.3015(3) 0.7912(4) 0.044(4) Uiso 1 1 d . . .
C33 C 0.4354(4) 0.2941(3) 0.8157(4) 0.042(4) Uiso 1 1 d . . .
C34 C 0.4682(4) 0.3038(3) 0.8165(4) 0.049(4) Uiso 1 1 d . . .
H34A H 0.4678 0.3192 0.7990 0.059 Uiso 1 1 calc R U .
C35 C 0.5030(4) 0.2910(3) 0.8434(4) 0.046(4) Uiso 1 1 d . . .
H35A H 0.5261 0.2984 0.8449 0.055 Uiso 1 1 calc R U .
C36 C 0.5029(4) 0.2684(3) 0.8670(4) 0.040(4) Uiso 1 1 d . . .
H36A H 0.5260 0.2588 0.8842 0.048 Uiso 1 1 calc R U .
C37 C 0.4703(4) 0.2589(3) 0.8665(4) 0.024(4) Uiso 1 1 d . . .
C38 C 0.4649(4) 0.2351(3) 0.8902(4) 0.034(4) Uiso 1 1 d . . .
C39 C 0.4855(4) 0.2127(3) 0.9163(3) 0.034(4) Uiso 1 1 d . . .
H39A H 0.5114 0.2076 0.9252 0.040 Uiso 1 1 calc R U .
C40 C 0.4612(4) 0.1989(3) 0.9271(4) 0.041(4) Uiso 1 1 d . . .
C41 C 0.4664(4) 0.1716(3) 0.9535(4) 0.042(4) Uiso 1 1 d . . .
C42 C 0.5041(4) 0.1633(3) 0.9763(4) 0.051(4) Uiso 1 1 d . . .
H42A H 0.5243 0.1747 0.9758 0.061 Uiso 1 1 calc R U .
C43 C 0.5105(4) 0.1362(3) 1.0010(4) 0.059(5) Uiso 1 1 d . . .
H43A H 0.5356 0.1300 1.0179 0.071 Uiso 1 1 calc R U .
C44 C 0.4808(4) 0.1197(3) 1.0002(4) 0.059(5) Uiso 1 1 d . . .
H44A H 0.4860 0.1012 1.0156 0.071 Uiso 1 1 calc R U .
C45 C 0.4450(4) 0.1279(3) 0.9790(4) 0.053(4) Uiso 1 1 d . . .
H45A H 0.4252 0.1159 0.9797 0.064 Uiso 1 1 calc R U .
C46 C 0.4367(4) 0.1556(3) 0.9549(4) 0.043(4) Uiso 1 1 d . . .
C47 C 0.3379(3) 0.1083(3) 0.9711(3) 0.068(5) Uiso 1 1 d G . .
C48 C 0.3595(3) 0.1331(3) 0.9942(4) 0.102(6) Uiso 1 1 d G . .
H48A H 0.3761 0.1451 0.9882 0.122 Uiso 1 1 calc R U .
C49 C 0.3568(4) 0.1404(3) 1.0262(4) 0.173(10) Uiso 1 1 d G . .
H49A H 0.3716 0.1573 1.0420 0.207 Uiso 1 1 calc R U .
C50 C 0.3325(5) 0.1229(4) 1.0351(3) 0.213(12) Uiso 1 1 d G . .
H50A H 0.3307 0.1279 1.0570 0.256 Uiso 1 1 calc R U .
C51 C 0.3110(4) 0.0981(3) 1.0120(4) 0.151(9) Uiso 1 1 d G . .
H51A H 0.2944 0.0862 1.0181 0.182 Uiso 1 1 calc R U .
C52 C 0.3136(3) 0.0909(2) 0.9800(4) 0.081(6) Uiso 1 1 d G . .
C53 C 0.2870(5) 0.0664(4) 0.9538(5) 0.063(5) Uiso 1 1 d . . .
C54 C 0.2562(4) 0.0522(3) 0.9518(4) 0.048(4) Uiso 1 1 d . . .
H54A H 0.2455 0.0560 0.9680 0.058 Uiso 1 1 calc R U .
C55 C 0.2421(4) 0.0300(3) 0.9211(4) 0.051(4) Uiso 1 1 d . . .
C56 C 0.2104(4) 0.0092(3) 0.9020(4) 0.031(4) Uiso 1 1 d . . .
C57 C 0.1822(4) 0.0024(3) 0.9104(4) 0.042(4) Uiso 1 1 d . . .
H57A H 0.1813 0.0117 0.9313 0.051 Uiso 1 1 calc R U .
C58 C 0.1540(4) -0.0194(3) 0.8866(4) 0.050(4) Uiso 1 1 d . . .
H58A H 0.1344 -0.0255 0.8922 0.060 Uiso 1 1 calc R U .
C59 C 0.1543(4) -0.0314(3) 0.8562(4) 0.041(4) Uiso 1 1 d . . .
H59A H 0.1351 -0.0459 0.8406 0.049 Uiso 1 1 calc R U .
C60 C 0.1826(4) -0.0226(3) 0.8479(4) 0.037(4) Uiso 1 1 d . . .
C61 C 0.1875(4) -0.0315(3) 0.8161(4) 0.042(4) Uiso 1 1 d . . .
C62 C 0.1683(3) -0.0495(3) 0.7834(3) 0.031(4) Uiso 1 1 d . . .
H62A H 0.1462 -0.0620 0.7762 0.038 Uiso 1 1 calc R U .
C63 C 0.1886(4) -0.0452(3) 0.7633(4) 0.040(4) Uiso 1 1 d . . .
C64 C 0.1808(4) -0.0592(3) 0.7280(4) 0.039(4) Uiso 1 1 d . . .
C65 C 0.1568(4) -0.0846(3) 0.7143(4) 0.045(4) Uiso 1 1 d . . .
H65A H 0.1483 -0.0944 0.7301 0.054 Uiso 1 1 calc R U .
C66 C 0.1439(4) -0.0970(3) 0.6790(4) 0.052(4) Uiso 1 1 d . . .
H66A H 0.1256 -0.1137 0.6693 0.063 Uiso 1 1 calc R U .
C67 C 0.1600(4) -0.0832(3) 0.6590(4) 0.065(5) Uiso 1 1 d . . .
H67A H 0.1535 -0.0918 0.6352 0.077 Uiso 1 1 calc R U .
C68 C 0.1851(4) -0.0574(3) 0.6713(4) 0.052(4) Uiso 1 1 d . . .
H68A H 0.1940 -0.0480 0.6555 0.062 Uiso 1 1 calc R U .
C69 C 0.1972(4) -0.0453(3) 0.7078(4) 0.037(4) Uiso 1 1 d . . .
C70 C 0.2829(4) -0.0387(3) 0.6725(4) 0.039(4) Uiso 1 1 d . . .
C71 C 0.2898(4) -0.0560(3) 0.7033(4) 0.054(4) Uiso 1 1 d . . .
H71A H 0.2770 -0.0511 0.7173 0.064 Uiso 1 1 calc R U .
C72 C 0.3156(4) -0.0810(3) 0.7140(4) 0.056(5) Uiso 1 1 d . . .
H72A H 0.3192 -0.0934 0.7350 0.067 Uiso 1 1 calc R U .
C73 C 0.3364(4) -0.0891(3) 0.6963(4) 0.065(5) Uiso 1 1 d . . .
H73A H 0.3547 -0.1058 0.7052 0.078 Uiso 1 1 calc R U .
C74 C 0.3291(4) -0.0713(3) 0.6639(4) 0.066(5) Uiso 1 1 d . . .
H74A H 0.3415 -0.0763 0.6496 0.079 Uiso 1 1 calc R U .
C75 C 0.3020(4) -0.0452(3) 0.6535(4) 0.059(5) Uiso 1 1 d . . .
C76 C 0.2966(4) -0.0269(3) 0.6177(4) 0.047(4) Uiso 1 1 d . . .
C77 C 0.3196(4) -0.0298(3) 0.5991(4) 0.063(5) Uiso 1 1 d . . .
H77A H 0.3418 -0.0421 0.6057 0.075 Uiso 1 1 calc R U .
C78 C 0.2994(4) -0.0092(3) 0.5678(4) 0.039(4) Uiso 1 1 d . . .
C79 C 0.3052(4) 0.0009(3) 0.5359(4) 0.041(4) Uiso 1 1 d . . .
C80 C 0.3341(4) -0.0079(3) 0.5284(4) 0.054(4) Uiso 1 1 d . . .
H80A H 0.3537 -0.0220 0.5442 0.065 Uiso 1 1 calc R U .
C81 C 0.3327(4) 0.0050(3) 0.4962(4) 0.042(4) Uiso 1 1 d . . .
H81A H 0.3517 -0.0004 0.4894 0.050 Uiso 1 1 calc R U .
C82 C 0.3038(3) 0.0255(3) 0.4741(3) 0.029(4) Uiso 1 1 d . . .
H82A H 0.3026 0.0341 0.4519 0.035 Uiso 1 1 calc R U .
C83 C 0.2768(4) 0.0333(3) 0.4843(4) 0.032(4) Uiso 1 1 d . . .
C84 C 0.2441(4) 0.0529(3) 0.4648(4) 0.039(4) Uiso 1 1 d . . .
C85 C 0.2319(4) 0.0767(3) 0.4361(4) 0.043(4) Uiso 1 1 d . . .
H85A H 0.2448 0.0839 0.4229 0.051 Uiso 1 1 calc R U .
C86 C 0.1965(4) 0.0872(3) 0.4317(4) 0.034(4) Uiso 1 1 d . . .
C87 C 0.1713(4) 0.1126(3) 0.4101(4) 0.043(4) Uiso 1 1 d . . .
C88 C 0.1770(5) 0.1234(4) 0.3797(5) 0.087(6) Uiso 1 1 d . . .
H88A H 0.1950 0.1129 0.3744 0.104 Uiso 1 1 calc R U .
C89 C 0.1551(5) 0.1505(4) 0.3564(5) 0.106(7) Uiso 1 1 d . . .
H89A H 0.1585 0.1587 0.3363 0.127 Uiso 1 1 calc R U .
C90 C 0.1282(5) 0.1634(4) 0.3669(5) 0.101(6) Uiso 1 1 d . . .
H90A H 0.1125 0.1803 0.3521 0.121 Uiso 1 1 calc R U .
C91 C 0.1232(4) 0.1537(3) 0.3956(4) 0.054(4) Uiso 1 1 d . . .
H91A H 0.1057 0.1644 0.4014 0.065 Uiso 1 1 calc R U .
C92 C 0.1445(4) 0.1271(3) 0.4174(4) 0.033(4) Uiso 1 1 d . . .
C93 C 0.1013(4) 0.0125(3) 0.4480(4) 0.044(4) Uiso 1 1 d . . .
C94 C 0.0967(4) -0.0198(3) 0.4335(4) 0.065(5) Uiso 1 1 d . . .
H94A H 0.1163 -0.0293 0.4300 0.077 Uiso 1 1 calc R U .
C95 C 0.0635(5) -0.0375(4) 0.4245(5) 0.108(7) Uiso 1 1 d . . .
H95A H 0.0599 -0.0579 0.4129 0.129 Uiso 1 1 calc R U .
C96 C 0.0363(5) -0.0252(4) 0.4326(5) 0.102(6) Uiso 1 1 d . . .
H96A H 0.0148 -0.0374 0.4291 0.123 Uiso 1 1 calc R U .
C97 C 0.0419(5) 0.0079(4) 0.4470(4) 0.084(6) Uiso 1 1 d . . .
H97A H 0.0222 0.0179 0.4500 0.101 Uiso 1 1 calc R U .
C98 C 0.0744(4) 0.0250(3) 0.4564(4) 0.056(5) Uiso 1 1 d . . .
C99 C 0.0771(4) 0.0570(4) 0.4709(4) 0.051(4) Uiso 1 1 d . . .
C100 C 0.0569(4) 0.0722(3) 0.4881(4) 0.055(4) Uiso 1 1 d . . .
H10A H 0.0377 0.0637 0.4931 0.066 Uiso 1 1 calc R U .
C101 C 0.0731(4) 0.1033(3) 0.4956(4) 0.043(4) Uiso 1 1 d . . .
C102 C 0.0641(4) 0.1298(4) 0.5144(4) 0.051(4) Uiso 1 1 d . . .
C103 C 0.0356(4) 0.1308(3) 0.5225(4) 0.051(4) Uiso 1 1 d . . .
H10B H 0.0185 0.1132 0.5158 0.061 Uiso 1 1 calc R U .
C104 C 0.0304(4) 0.1573(3) 0.5406(4) 0.058(5) Uiso 1 1 d . . .
H10C H 0.0096 0.1581 0.5458 0.070 Uiso 1 1 calc R U .
C105 C 0.0565(4) 0.1826(3) 0.5509(4) 0.051(4) Uiso 1 1 d . . .
H10D H 0.0549 0.2005 0.5646 0.061 Uiso 1 1 calc R U .
C106 C 0.0845(4) 0.1808(4) 0.5404(4) 0.050(4) Uiso 1 1 d . . .
C107 C 0.1134(4) 0.2059(3) 0.5526(4) 0.042(4) Uiso 1 1 d . . .
C108 C 0.1508(4) 0.2025(3) 0.5616(4) 0.053(4) Uiso 1 1 d . . .
H10E H 0.1627 0.1842 0.5577 0.063 Uiso 1 1 calc R U .
C109 C 0.1673(4) 0.2313(3) 0.5774(4) 0.039(4) Uiso 1 1 d . . .
C110 C 0.2072(5) 0.2385(4) 0.5937(5) 0.068(5) Uiso 1 1 d . . .
C111 C 0.2286(6) 0.2222(5) 0.5785(6) 0.127(8) Uiso 1 1 d . . .
H11B H 0.2164 0.2097 0.5565 0.153 Uiso 1 1 calc R U .
C112 C 0.2676(7) 0.2254(5) 0.5966(7) 0.158(9) Uiso 1 1 d . . .
H11C H 0.2824 0.2130 0.5887 0.189 Uiso 1 1 calc R U .
C113 C 0.2869(7) 0.2483(6) 0.6289(7) 0.172(10) Uiso 1 1 d . . .
H11D H 0.3135 0.2514 0.6405 0.207 Uiso 1 1 calc R U .
C114 C 0.2647(6) 0.2647(4) 0.6410(5) 0.104(7) Uiso 1 1 d . . .
H11E H 0.2762 0.2797 0.6607 0.125 Uiso 1 1 calc R U .
C115 C 0.2260(5) 0.2597(4) 0.6250(5) 0.083(6) Uiso 1 1 d . . .
C116 C 0.2237(5) 0.2330(4) 0.7604(5) 0.066(5) Uiso 1 1 d . . .
C117 C 0.1844(4) 0.2336(3) 0.7460(4) 0.061(5) Uiso 1 1 d . . .
H11F H 0.1694 0.2476 0.7260 0.073 Uiso 1 1 calc R U .
C118 C 0.1672(5) 0.2127(4) 0.7618(5) 0.080(5) Uiso 1 1 d . . .
H11G H 0.1406 0.2135 0.7528 0.096 Uiso 1 1 calc R U .
C119 C 0.1892(5) 0.1911(4) 0.7907(5) 0.083(6) Uiso 1 1 d . . .
H11H H 0.1781 0.1770 0.8013 0.099 Uiso 1 1 calc R U .
C120 C 0.2286(4) 0.1918(3) 0.8030(4) 0.066(5) Uiso 1 1 d . . .
H12B H 0.2436 0.1766 0.8215 0.079 Uiso 1 1 calc R U .
C121 C 0.2472(4) 0.2128(3) 0.7902(4) 0.048(4) Uiso 1 1 d . . .
C122 C 0.2869(4) 0.2115(4) 0.8047(4) 0.052(4) Uiso 1 1 d . . .
C123 C 0.3099(4) 0.1850(3) 0.8198(3) 0.038(4) Uiso 1 1 d . . .
H12C H 0.3022 0.1643 0.8236 0.046 Uiso 1 1 calc R U .
C124 C 0.3475(4) 0.1944(3) 0.8285(4) 0.034(4) Uiso 1 1 d . . .
C125 C 0.3797(3) 0.1742(3) 0.8398(4) 0.028(4) Uiso 1 1 d . . .
C126 C 0.4084(4) 0.1795(3) 0.8298(4) 0.041(4) Uiso 1 1 d . . .
H12D H 0.4080 0.1990 0.8173 0.049 Uiso 1 1 calc R U .
C127 C 0.4361(4) 0.1586(3) 0.8370(4) 0.045(4) Uiso 1 1 d . . .
H12E H 0.4548 0.1626 0.8294 0.054 Uiso 1 1 calc R U .
C128 C 0.4367(4) 0.1301(3) 0.8564(4) 0.041(4) Uiso 1 1 d . . .
H12F H 0.4563 0.1147 0.8631 0.049 Uiso 1 1 calc R U .
C129 C 0.4086(4) 0.1258(3) 0.8648(4) 0.035(4) Uiso 1 1 d . . .
C130 C 0.4052(4) 0.0962(3) 0.8855(4) 0.040(4) Uiso 1 1 d . . .
C131 C 0.4222(4) 0.0660(3) 0.8901(4) 0.051(4) Uiso 1 1 d . . .
H13B H 0.4405 0.0588 0.8832 0.061 Uiso 1 1 calc R U .
C132 C 0.4050(4) 0.0491(3) 0.9077(4) 0.047(4) Uiso 1 1 d . . .
C133 C 0.4114(4) 0.0143(3) 0.9221(4) 0.051(4) Uiso 1 1 d . . .
C134 C 0.4434(4) -0.0006(3) 0.9251(4) 0.071(5) Uiso 1 1 d . . .
H13C H 0.4600 0.0114 0.9190 0.086 Uiso 1 1 calc R U .
C135 C 0.4531(4) -0.0344(4) 0.9374(4) 0.072(5) Uiso 1 1 d . . .
H13D H 0.4737 -0.0460 0.9377 0.086 Uiso 1 1 calc R U .
C136 C 0.4276(4) -0.0469(4) 0.9486(4) 0.065(5) Uiso 1 1 d . . .
H13E H 0.4336 -0.0675 0.9601 0.078 Uiso 1 1 calc R U .
C137 C 0.3951(4) -0.0330(3) 0.9451(4) 0.050(4) Uiso 1 1 d . . .
H13F H 0.3787 -0.0441 0.9522 0.060 Uiso 1 1 calc R U .
C138 C 0.3871(4) -0.0012(3) 0.9303(4) 0.038(4) Uiso 1 1 d . . .
C139 C 0.3472(4) 0.2660(3) 0.9293(4) 0.051(4) Uiso 1 1 d . . .
C140 C 0.3558(4) 0.2995(3) 0.9430(4) 0.066(5) Uiso 1 1 d . . .
H14A H 0.3768 0.3108 0.9438 0.079 Uiso 1 1 calc R U .
C141 C 0.3334(4) 0.3126(4) 0.9537(4) 0.064(5) Uiso 1 1 d . . .
H14B H 0.3384 0.3343 0.9620 0.077 Uiso 1 1 calc R U .
C142 C 0.3030(4) 0.2982(4) 0.9544(4) 0.071(5) Uiso 1 1 d . . .
H14C H 0.2871 0.3095 0.9619 0.085 Uiso 1 1 calc R U .
C143 C 0.2964(4) 0.2651(3) 0.9430(4) 0.068(5) Uiso 1 1 d . . .
H14D H 0.2764 0.2535 0.9440 0.081 Uiso 1 1 calc R U .
C144 C 0.3185(4) 0.2506(3) 0.9309(4) 0.042(4) Uiso 1 1 d . . .
C145 C 0.3116(4) 0.2166(3) 0.9203(4) 0.045(4) Uiso 1 1 d . . .
C146 C 0.2778(4) 0.1985(3) 0.9084(4) 0.044(4) Uiso 1 1 d . . .
H14E H 0.2541 0.2051 0.9062 0.053 Uiso 1 1 calc R U .
C147 C 0.2886(5) 0.1685(3) 0.9010(4) 0.054(5) Uiso 1 1 d . . .
C148 C 0.2640(4) 0.1372(4) 0.8844(4) 0.054(5) Uiso 1 1 d . . .
C149 C 0.2303(4) 0.1339(3) 0.8835(4) 0.064(5) Uiso 1 1 d . . .
H14F H 0.2213 0.1493 0.8948 0.077 Uiso 1 1 calc R U .
C150 C 0.2089(5) 0.1070(4) 0.8652(4) 0.074(5) Uiso 1 1 d . . .
H15A H 0.1844 0.1036 0.8628 0.088 Uiso 1 1 calc R U .
C151 C 0.2244(4) 0.0855(3) 0.8507(4) 0.052(4) Uiso 1 1 d . . .
H15B H 0.2107 0.0668 0.8384 0.062 Uiso 1 1 calc R U .
C152 C 0.2605(4) 0.0909(4) 0.8539(4) 0.050(4) Uiso 1 1 d . . .
C153 C 0.2769(4) 0.0699(3) 0.8374(4) 0.033(4) Uiso 1 1 d . . .
C154 C 0.3001(4) 0.0783(3) 0.8230(4) 0.050(4) Uiso 1 1 d . . .
H15C H 0.3125 0.0984 0.8262 0.060 Uiso 1 1 calc R U .
C155 C 0.3027(4) 0.0523(3) 0.8027(4) 0.034(4) Uiso 1 1 d . . .
C156 C 0.3229(4) 0.0493(3) 0.7810(4) 0.046(4) Uiso 1 1 d . . .
C157 C 0.3516(4) 0.0713(3) 0.7885(4) 0.047(4) Uiso 1 1 d . . .
H15D H 0.3589 0.0857 0.8089 0.056 Uiso 1 1 calc R U .
C158 C 0.3701(4) 0.0726(3) 0.7665(4) 0.067(5) Uiso 1 1 d . . .
H15E H 0.3906 0.0870 0.7724 0.080 Uiso 1 1 calc R U .
C159 C 0.3580(4) 0.0529(3) 0.7364(4) 0.060(5) Uiso 1 1 d . . .
H15F H 0.3684 0.0551 0.7199 0.072 Uiso 1 1 calc R U .
C160 C 0.3302(4) 0.0291(3) 0.7293(4) 0.049(4) Uiso 1 1 d . . .
H16B H 0.3239 0.0138 0.7100 0.059 Uiso 1 1 calc R U .
C161 C 0.3121(4) 0.0288(3) 0.7518(4) 0.048(4) Uiso 1 1 d . . .
C162 C 0.1684(4) 0.0356(3) 0.6288(4) 0.051(4) Uiso 1 1 d . . .
C163 C 0.1476(4) 0.0290(3) 0.6481(4) 0.050(4) Uiso 1 1 d . . .
H16C H 0.1558 0.0135 0.6674 0.060 Uiso 1 1 calc R U .
C164 C 0.1148(4) 0.0463(3) 0.6375(4) 0.061(5) Uiso 1 1 d . . .
H16D H 0.1002 0.0424 0.6499 0.073 Uiso 1 1 calc R U .
C165 C 0.1025(4) 0.0691(3) 0.6097(4) 0.052(4) Uiso 1 1 d . . .
H16E H 0.0801 0.0810 0.6034 0.062 Uiso 1 1 calc R U .
C166 C 0.1241(4) 0.0743(3) 0.5907(4) 0.061(5) Uiso 1 1 d . . .
H16F H 0.1151 0.0893 0.5708 0.073 Uiso 1 1 calc R U .
C167 C 0.1573(4) 0.0585(3) 0.5998(4) 0.045(4) Uiso 1 1 d . . .
C168 C 0.1789(4) 0.0637(3) 0.5803(4) 0.048(4) Uiso 1 1 d . . .
C169 C 0.1792(4) 0.0926(3) 0.5615(3) 0.041(4) Uiso 1 1 d . . .
H16G H 0.1649 0.1115 0.5589 0.049 Uiso 1 1 calc R U .
C170 C 0.2043(4) 0.0875(3) 0.5479(4) 0.033(4) Uiso 1 1 d . . .
C171 C 0.2190(4) 0.1111(3) 0.5308(4) 0.038(4) Uiso 1 1 d . . .
C172 C 0.2528(4) 0.1097(3) 0.5329(4) 0.045(4) Uiso 1 1 d . . .
H17A H 0.2686 0.0922 0.5461 0.054 Uiso 1 1 calc R U .
C173 C 0.2662(4) 0.1313(3) 0.5175(4) 0.059(5) Uiso 1 1 d . . .
H17B H 0.2899 0.1289 0.5176 0.071 Uiso 1 1 calc R U .
C174 C 0.2421(4) 0.1577(3) 0.5014(4) 0.040(4) Uiso 1 1 d . . .
H17C H 0.2501 0.1741 0.4904 0.048 Uiso 1 1 calc R U .
C175 C 0.2089(4) 0.1609(4) 0.5007(4) 0.050(4) Uiso 1 1 d . . .
C176 C 0.1831(4) 0.1868(3) 0.4846(4) 0.042(4) Uiso 1 1 d . . .
C177 C 0.1873(4) 0.2183(3) 0.4767(4) 0.057(5) Uiso 1 1 d . . .
H17D H 0.2100 0.2281 0.4799 0.069 Uiso 1 1 calc R U .
C178 C 0.1515(4) 0.2333(4) 0.4630(4) 0.049(4) Uiso 1 1 d . . .
C179 C 0.1405(5) 0.2668(4) 0.4507(4) 0.064(5) Uiso 1 1 d . . .
C180 C 0.1654(4) 0.2865(4) 0.4440(4) 0.065(5) Uiso 1 1 d . . .
H18A H 0.1892 0.2781 0.4485 0.078 Uiso 1 1 calc R U .
C181 C 0.1559(5) 0.3170(4) 0.4311(5) 0.087(6) Uiso 1 1 d . . .
H18B H 0.1726 0.3302 0.4265 0.105 Uiso 1 1 calc R U .
C182 C 0.1203(5) 0.3283(4) 0.4250(5) 0.101(6) Uiso 1 1 d . . .
H18C H 0.1130 0.3494 0.4155 0.122 Uiso 1 1 calc R U .
C183 C 0.0948(5) 0.3098(4) 0.4320(5) 0.104(6) Uiso 1 1 d . . .
H18D H 0.0717 0.3187 0.4291 0.125 Uiso 1 1 calc R U .
C184 C 0.1053(5) 0.2757(4) 0.4444(5) 0.079(6) Uiso 1 1 d . . .
N41 N 0.1623(3) 0.3297(2) 0.5928(3) 0.069(4) Uiso 1 1 d G . .
C185 C 0.1381(3) 0.3557(3) 0.5855(3) 0.107(7) Uiso 1 1 d G . .
H18E H 0.1202 0.3559 0.5946 0.128 Uiso 1 1 calc R U .
C186 C 0.1401(4) 0.3815(2) 0.5647(4) 0.208(12) Uiso 1 1 d G . .
H18F H 0.1236 0.3994 0.5598 0.249 Uiso 1 1 calc R U .
C187 C 0.1662(5) 0.3813(3) 0.5513(3) 0.187(11) Uiso 1 1 d G . .
H18G H 0.1676 0.3989 0.5371 0.225 Uiso 1 1 calc R U .
C188 C 0.1904(4) 0.3552(4) 0.5586(3) 0.137(8) Uiso 1 1 d G . .
H18H H 0.2083 0.3550 0.5494 0.165 Uiso 1 1 calc R U .
C189 C 0.1884(3) 0.3294(3) 0.5793(3) 0.100(6) Uiso 1 1 d G . .
H18I H 0.2050 0.3116 0.5843 0.120 Uiso 1 1 calc R U .
N42 N 0.1963(4) 0.2166(3) 0.6723(3) 0.071(4) Uiso 1 1 d . . .
N43 N 0.2755(3) 0.3086(3) 0.8020(3) 0.047(3) Uiso 1 1 d . . .
N44 N 0.3030(3) -0.0450(3) 0.8001(3) 0.046(3) Uiso 1 1 d . . .
N45 N 0.2286(3) 0.0542(3) 0.7110(3) 0.050(3) Uiso 1 1 d . . .
N46 N 0.1868(3) -0.0349(3) 0.5811(3) 0.053(3) Uiso 1 1 d . . .
C190 C 0.2203(5) 0.1963(4) 0.6699(4) 0.079(5) Uiso 1 1 d . . .
H19B H 0.2459 0.2020 0.6779 0.095 Uiso 1 1 calc R U .
C191 C 0.2062(5) 0.1651(4) 0.6546(4) 0.074(5) Uiso 1 1 d . . .
H19C H 0.2216 0.1488 0.6523 0.089 Uiso 1 1 calc R U .
C192 C 0.1679(5) 0.1609(4) 0.6434(5) 0.088(6) Uiso 1 1 d . . .
H19D H 0.1582 0.1404 0.6333 0.105 Uiso 1 1 calc R U .
C193 C 0.1421(5) 0.1813(4) 0.6446(5) 0.090(6) Uiso 1 1 d . . .
H19E H 0.1164 0.1760 0.6365 0.108 Uiso 1 1 calc R U .
C194 C 0.1587(5) 0.2120(4) 0.6596(4) 0.077(5) Uiso 1 1 d . . .
H19F H 0.1434 0.2290 0.6608 0.092 Uiso 1 1 calc R U .
C195 C 0.2745(4) 0.3410(3) 0.7948(4) 0.048(4) Uiso 1 1 d . . .
H19G H 0.2803 0.3487 0.7761 0.057 Uiso 1 1 calc R U .
C196 C 0.2646(4) 0.3627(4) 0.8153(4) 0.068(5) Uiso 1 1 d . . .
H19H H 0.2624 0.3849 0.8095 0.082 Uiso 1 1 calc R U .
C197 C 0.2583(4) 0.3523(4) 0.8426(5) 0.082(6) Uiso 1 1 d . . .
H19I H 0.2516 0.3675 0.8559 0.099 Uiso 1 1 calc R U .
C198 C 0.2614(4) 0.3184(4) 0.8532(5) 0.082(6) Uiso 1 1 d . . .
H19J H 0.2587 0.3107 0.8738 0.099 Uiso 1 1 calc R U .
C199 C 0.2689(4) 0.2987(3) 0.8296(4) 0.057(5) Uiso 1 1 d . . .
H19K H 0.2693 0.2761 0.8335 0.069 Uiso 1 1 calc R U .
C200 C 0.3653(4) 0.3236(3) 0.8661(4) 0.047(4) Uiso 1 1 d . . .
H20B H 0.3608 0.3301 0.8412 0.071 Uiso 1 1 calc R U .
H20C H 0.3806 0.3400 0.8842 0.071 Uiso 1 1 calc R U .
H20D H 0.3411 0.3212 0.8664 0.071 Uiso 1 1 calc R U .
C201 C 0.2957(4) -0.0562(4) 0.8783(4) 0.085(6) Uiso 1 1 d . . .
H20E H 0.2951 -0.0652 0.9002 0.128 Uiso 1 1 calc R U .
H20F H 0.3180 -0.0643 0.8768 0.128 Uiso 1 1 calc R U .
H20G H 0.2728 -0.0625 0.8558 0.128 Uiso 1 1 calc R U .
C202 C 0.2979(4) -0.0781(3) 0.7948(4) 0.053(4) Uiso 1 1 d . . .
H20H H 0.2735 -0.0865 0.7791 0.063 Uiso 1 1 calc R U .
C203 C 0.3276(4) -0.0984(3) 0.8121(4) 0.044(4) Uiso 1 1 d . . .
H20I H 0.3250 -0.1205 0.8056 0.053 Uiso 1 1 calc R U .
C204 C 0.3617(4) -0.0866(4) 0.8394(4) 0.066(5) Uiso 1 1 d . . .
H20J H 0.3816 -0.1010 0.8541 0.079 Uiso 1 1 calc R U .
C205 C 0.3664(4) -0.0537(3) 0.8450(4) 0.058(5) Uiso 1 1 d . . .
H20K H 0.3901 -0.0450 0.8622 0.070 Uiso 1 1 calc R U .
C206 C 0.3363(4) -0.0340(3) 0.8255(4) 0.055(4) Uiso 1 1 d . . .
H20L H 0.3393 -0.0115 0.8302 0.065 Uiso 1 1 calc R U .
C207 C 0.2085(4) 0.0534(4) 0.7291(4) 0.072(5) Uiso 1 1 d . . .
H20M H 0.1970 0.0340 0.7310 0.087 Uiso 1 1 calc R U .
C208 C 0.2043(4) 0.0828(4) 0.7462(4) 0.079(5) Uiso 1 1 d . . .
H20N H 0.1891 0.0827 0.7584 0.095 Uiso 1 1 calc R U .
C209 C 0.2218(5) 0.1103(4) 0.7449(5) 0.091(6) Uiso 1 1 d . . .
H20O H 0.2202 0.1292 0.7572 0.109 Uiso 1 1 calc R U .
C210 C 0.2417(4) 0.1101(4) 0.7255(4) 0.079(5) Uiso 1 1 d . . .
H21B H 0.2534 0.1292 0.7232 0.095 Uiso 1 1 calc R U .
C211 C 0.2448(4) 0.0811(4) 0.7088(4) 0.074(5) Uiso 1 1 d . . .
H21C H 0.2591 0.0810 0.6956 0.089 Uiso 1 1 calc R U .
C212 C 0.1953(4) -0.0658(3) 0.5908(4) 0.059(5) Uiso 1 1 d . . .
H21D H 0.2187 -0.0706 0.6119 0.070 Uiso 1 1 calc R U .
C213 C 0.1712(4) -0.0914(4) 0.5712(4) 0.066(5) Uiso 1 1 d . . .
H21E H 0.1785 -0.1130 0.5787 0.079 Uiso 1 1 calc R U .
C214 C 0.1386(5) -0.0850(4) 0.5425(5) 0.089(6) Uiso 1 1 d . . .
H21F H 0.1213 -0.1018 0.5294 0.106 Uiso 1 1 calc R U .
C215 C 0.1297(5) -0.0530(4) 0.5314(5) 0.083(6) Uiso 1 1 d . . .
H21G H 0.1068 -0.0481 0.5098 0.099 Uiso 1 1 calc R U .
C216 C 0.1536(5) -0.0282(4) 0.5515(5) 0.073(5) Uiso 1 1 d . . .
H21H H 0.1466 -0.0065 0.5444 0.088 Uiso 1 1 calc R U .
N1S N 0.4352(3) 0.4258(3) 0.6978(3) 0.058(4) Uiso 1 1 d . . .
C1S C 0.4270(4) 0.4168(4) 0.6625(4) 0.067(5) Uiso 1 1 d . . .
H1SA H 0.4146 0.3968 0.6539 0.080 Uiso 1 1 calc R U .
C2S C 0.4347(4) 0.4336(4) 0.6386(5) 0.083(6) Uiso 1 1 d . . .
H2SA H 0.4284 0.4256 0.6145 0.099 Uiso 1 1 calc R U .
C3S C 0.4513(5) 0.4612(4) 0.6501(5) 0.102(6) Uiso 1 1 d . . .
H3SA H 0.4574 0.4736 0.6340 0.122 Uiso 1 1 calc R U .
C4S C 0.4603(5) 0.4732(4) 0.6852(5) 0.095(6) Uiso 1 1 d . . .
H4SA H 0.4724 0.4934 0.6932 0.114 Uiso 1 1 calc R U .
C5S C 0.4512(4) 0.4546(4) 0.7077(5) 0.070(5) Uiso 1 1 d . . .
H5SA H 0.4565 0.4628 0.7314 0.084 Uiso 1 1 calc R U .
N2S N 0.4493(5) -0.0624(4) 0.8242(5) 0.137(6) Uiso 1 1 d . . .
C6S C 0.4651(7) -0.0354(6) 0.8436(7) 0.152(9) Uiso 1 1 d . . .
H6SA H 0.4895 -0.0371 0.8644 0.182 Uiso 1 1 calc R U .
C7S C 0.4489(6) -0.0061(5) 0.8356(6) 0.118(7) Uiso 1 1 d . . .
H7SA H 0.4612 0.0122 0.8503 0.142 Uiso 1 1 calc R U .
C8S C 0.4145(6) -0.0036(5) 0.8058(6) 0.111(7) Uiso 1 1 d . . .
H8SA H 0.4016 0.0164 0.7997 0.133 Uiso 1 1 calc R U .
C9S C 0.3983(5) -0.0301(4) 0.7847(5) 0.094(6) Uiso 1 1 d . . .
H9SA H 0.3743 -0.0276 0.7636 0.113 Uiso 1 1 calc R U .
C10S C 0.4147(6) -0.0610(5) 0.7916(6) 0.116(7) Uiso 1 1 d . . .
H10F H 0.4035 -0.0790 0.7759 0.140 Uiso 1 1 calc R U .
N3S N 0.5845(3) -0.0614(2) 0.9632(4) 0.140(6) Uiso 1 1 d G . .
C11S C 0.5777(3) -0.0458(3) 0.9304(3) 0.096(6) Uiso 1 1 d G . .
H11I H 0.5860 -0.0551 0.9142 0.116 Uiso 1 1 calc R U .
C12S C 0.5585(3) -0.0166(3) 0.9213(3) 0.119(7) Uiso 1 1 d G . .
H12G H 0.5538 -0.0059 0.8989 0.143 Uiso 1 1 calc R U .
C13S C 0.5463(3) -0.0030(2) 0.9450(4) 0.140(8) Uiso 1 1 d G . .
H13G H 0.5332 0.0170 0.9388 0.168 Uiso 1 1 calc R U .
C14S C 0.5531(3) -0.0186(3) 0.9778(3) 0.115(7) Uiso 1 1 d G . .
H14G H 0.5448 -0.0093 0.9939 0.138 Uiso 1 1 calc R U .
C15S C 0.5723(3) -0.0478(3) 0.9868(3) 0.110(7) Uiso 1 1 d G . .
H15G H 0.5770 -0.0584 1.0092 0.132 Uiso 1 1 calc R U .
N4S N 0.3110(7) 0.0732(4) 0.6326(4) 0.245(11) Uiso 1 1 d G . .
C16S C 0.2793(5) 0.0834(5) 0.6352(4) 0.178(10) Uiso 1 1 d G . .
H16H H 0.2619 0.0681 0.6356 0.213 Uiso 1 1 calc R U .
C17S C 0.2730(4) 0.1161(6) 0.6373(4) 0.171(10) Uiso 1 1 d G . .
H17E H 0.2513 0.1231 0.6390 0.205 Uiso 1 1 calc R U .
C18S C 0.2985(7) 0.1385(3) 0.6367(5) 0.254(15) Uiso 1 1 d G . .
H18J H 0.2942 0.1608 0.6381 0.305 Uiso 1 1 calc R U .
C19S C 0.3303(6) 0.1283(6) 0.6342(5) 0.280(17) Uiso 1 1 d G . .
H19L H 0.3477 0.1436 0.6338 0.336 Uiso 1 1 calc R U .
C20S C 0.3365(4) 0.0956(7) 0.6321(5) 0.234(14) Uiso 1 1 d G . .
H20P H 0.3582 0.0886 0.6304 0.281 Uiso 1 1 calc R U .
C23S C 0.5000 0.3600(5) 0.7500 0.080(8) Uiso 1 2 d S . P
C21S C 0.4703(5) 0.3423(4) 0.7276(5) 0.084(6) Uiso 1 1 d . . .
H21I H 0.4486 0.3542 0.7111 0.101 Uiso 1 1 calc R U .
C22S C 0.4665(4) 0.3095(4) 0.7250(4) 0.072(5) Uiso 1 1 d . . .
H22B H 0.4439 0.2989 0.7083 0.087 Uiso 1 1 calc R U .
N6S N 0.5000 0.2932(5) 0.7500 0.106(7) Uiso 1 2 d S . P
O1S O 0.4072(2) 0.3973(2) 0.7431(3) 0.053(3) Uiso 1 1 d . . .
H1S H 0.4168 0.3984 0.7287 0.080 Uiso 1 1 calc R U .
C41S C 0.4358(4) 0.4008(3) 0.7802(4) 0.069(5) Uiso 1 1 d . . .
H41A H 0.4595 0.3917 0.7827 0.103 Uiso 1 1 calc R U .
H41B H 0.4284 0.3896 0.7969 0.103 Uiso 1 1 calc R U .
H41C H 0.4394 0.4237 0.7866 0.103 Uiso 1 1 calc R U .
O2S O 0.4881(5) -0.1176(4) 0.8634(5) 0.184(7) Uiso 1 1 d . . .
H2S H 0.5017 -0.1324 0.8620 0.275 Uiso 1 1 d R U .
C42S C 0.4990(7) -0.1093(5) 0.8999(7) 0.182(11) Uiso 1 1 d . . .
H42B H 0.5014 -0.0859 0.9026 0.273 Uiso 1 1 calc R U .
H42C H 0.5234 -0.1194 0.9161 0.273 Uiso 1 1 calc R U .
H42D H 0.4800 -0.1168 0.9068 0.273 Uiso 1 1 calc R U .
N5S N 0.0674(5) -0.0109(3) 0.5601(6) 0.169(8) Uiso 1 1 d G . .
C26S C 0.0407(4) -0.0247(4) 0.5271(4) 0.152(9) Uiso 1 1 d G . .
H26B H 0.0286 -0.0119 0.5053 0.182 Uiso 1 1 calc R U .
C27S C 0.0317(4) -0.0571(4) 0.5260(4) 0.153(9) Uiso 1 1 d G . .
H27B H 0.0135 -0.0665 0.5035 0.183 Uiso 1 1 calc R U .
C28S C 0.0494(5) -0.0758(3) 0.5580(6) 0.171(10) Uiso 1 1 d G . .
H28B H 0.0433 -0.0979 0.5572 0.205 Uiso 1 1 calc R U .
C29S C 0.0761(5) -0.0620(5) 0.5910(4) 0.214(12) Uiso 1 1 d G . .
H29A H 0.0882 -0.0747 0.6128 0.257 Uiso 1 1 calc R U .
C30S C 0.0851(4) -0.0296(5) 0.5921(4) 0.212(12) Uiso 1 1 d G . .
H30A H 0.1033 -0.0202 0.6146 0.254 Uiso 1 1 calc R U .
O1W O 0.0939(5) 0.2515(4) 0.3338(5) 0.203(7) Uiso 1 1 d . . .
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'
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
N40 Cu1 O16 90.6(5) . .
N40 Cu1 O1 89.2(4) . .
O16 Cu1 O1 158.1(4) . .
N40 Cu1 N1 164.7(5) . .
O16 Cu1 N1 96.5(4) . .
O1 Cu1 N1 89.1(4) . .
N4 Cu2 N24 95.6(5) . .
N4 Cu2 N3 78.7(5) . .
N24 Cu2 N3 149.3(5) . .
N4 Cu2 N2 159.3(5) . .
N24 Cu2 N2 103.2(5) . .
N3 Cu2 N2 80.7(5) . .
N4 Cu2 O17 94.3(5) . .
N24 Cu2 O17 96.2(4) . .
N3 Cu2 O17 114.2(4) . .
N2 Cu2 O17 92.2(5) . .
O10 Cu3 N5 164.6(5) . .
O10 Cu3 O2 79.7(4) . .
N5 Cu3 O2 85.0(4) . .
O10 Cu3 N25 91.4(4) . .
N5 Cu3 N25 101.9(5) . .
O2 Cu3 N25 144.5(4) . .
O10 Cu3 N41 90.6(4) . .
N5 Cu3 N41 94.3(4) . .
O2 Cu3 N41 112.6(3) . .
N25 Cu3 N41 101.7(4) . .
O11 Cu4 O10 173.0(4) . .
O11 Cu4 O3 75.6(4) . .
O10 Cu4 O3 97.9(4) . .
O11 Cu4 N42 97.3(4) . .
O10 Cu4 N42 87.5(4) . .
O3 Cu4 N42 155.2(4) . .
O11 Cu4 O2 109.2(3) . .
O10 Cu4 O2 75.0(3) . .
O3 Cu4 O2 106.1(3) . .
N42 Cu4 O2 98.7(4) . .
N6 Cu5 O11 157.7(4) . .
N6 Cu5 O3 85.9(4) . .
O11 Cu5 O3 74.7(3) . .
N6 Cu5 N26 104.1(5) . .
O11 Cu5 N26 90.0(4) . .
O3 Cu5 N26 155.1(4) . .
N6 Cu5 N43 99.2(4) . .
O11 Cu5 N43 95.0(4) . .
O3 Cu5 N43 100.5(4) . .
N26 Cu5 N43 100.4(4) . .
N7 Cu6 N8 80.1(5) . .
N7 Cu6 N27 96.7(5) . .
N8 Cu6 N27 150.3(4) . .
N7 Cu6 N9 157.6(5) . .
N8 Cu6 N9 78.1(5) . .
N27 Cu6 N9 104.7(5) . .
N7 Cu6 O18 92.1(4) . .
N8 Cu6 O18 98.8(4) . .
N27 Cu6 O18 110.9(4) . .
N9 Cu6 O18 86.4(4) . .
N31 Cu7 N10 166.8(5) . .
N31 Cu7 O13 89.0(4) . .
N10 Cu7 O13 97.4(4) . .
N31 Cu7 O4 88.6(4) . .
N10 Cu7 O4 88.4(4) . .
O13 Cu7 O4 163.5(4) . .
N32 Cu8 N29 171.5(5) . .
N32 Cu8 O5 99.0(4) . .
N29 Cu8 O5 86.5(4) . .
N32 Cu8 O4 85.1(4) . .
N29 Cu8 O4 98.6(4) . .
O5 Cu8 O4 114.6(3) . .
N30 Cu9 N11 167.0(5) . .
N30 Cu9 O12 90.0(5) . .
N11 Cu9 O12 97.6(4) . .
N30 Cu9 O5 88.1(4) . .
N11 Cu9 O5 87.9(4) . .
O12 Cu9 O5 161.3(4) . .
N14 Cu10 N13 80.1(5) . .
N14 Cu10 N34 94.0(5) . .
N13 Cu10 N34 148.8(4) . .
N14 Cu10 N12 157.8(5) . .
N13 Cu10 N12 78.0(5) . .
N34 Cu10 N12 106.4(5) . .
N14 Cu10 O19 95.3(4) . .
N13 Cu10 O19 111.0(4) . .
N34 Cu10 O19 100.0(4) . .
N12 Cu10 O19 89.7(4) . .
N15 Cu11 O6 85.0(4) . .
N15 Cu11 O14 163.0(4) . .
O6 Cu11 O14 78.1(3) . .
N15 Cu11 N35 102.9(5) . .
O6 Cu11 N35 146.0(4) . .
O14 Cu11 N35 89.9(4) . .
N15 Cu11 N44 98.2(4) . .
O6 Cu11 N44 114.3(4) . .
O14 Cu11 N44 91.0(4) . .
N35 Cu11 N44 97.5(4) . .
O15 Cu12 O14 172.8(4) . .
O15 Cu12 O7 75.7(4) . .
O14 Cu12 O7 99.2(3) . .
O15 Cu12 N45 96.0(4) . .
O14 Cu12 N45 86.5(4) . .
O7 Cu12 N45 154.6(4) . .
O15 Cu12 O6 111.0(4) . .
O14 Cu12 O6 75.2(3) . .
O7 Cu12 O6 106.5(3) . .
N45 Cu12 O6 98.8(4) . .
N16 Cu13 O15 159.2(4) . .
N16 Cu13 O7 86.4(4) . .
O15 Cu13 O7 75.0(3) . .
N16 Cu13 N36 102.5(5) . .
O15 Cu13 N36 90.9(4) . .
O7 Cu13 N36 154.1(4) . .
N16 Cu13 N46 97.2(4) . .
O15 Cu13 N46 95.4(4) . .
O7 Cu13 N46 101.5(4) . .
N36 Cu13 N46 101.4(4) . .
N17 Cu14 N18 80.5(5) . .
N17 Cu14 N37 96.0(5) . .
N18 Cu14 N37 147.9(5) . .
N17 Cu14 N19 157.4(5) . .
N18 Cu14 N19 77.3(5) . .
N37 Cu14 N19 105.1(5) . .
N17 Cu14 O20 92.5(4) . .
N18 Cu14 O20 109.8(4) . .
N37 Cu14 O20 102.2(4) . .
N19 Cu14 O20 91.1(4) . .
N21 Cu15 N20 166.8(5) . .
N21 Cu15 O9 90.6(5) . .
N20 Cu15 O9 97.2(4) . .
N21 Cu15 O8 86.8(4) . .
N20 Cu15 O8 89.4(4) . .
O9 Cu15 O8 160.2(4) . .
N22 Cu16 N39 171.5(5) . .
N22 Cu16 O8 87.0(5) . .
N39 Cu16 O8 98.0(4) . .
N22 Cu16 O1 97.1(4) . .
N39 Cu16 O1 87.6(4) . .
O8 Cu16 O1 111.2(3) . .
C1 O1 Cu1 122.5(8) . .
C1 O1 Cu16 127.5(8) . .
Cu1 O1 Cu16 109.3(4) . .
C23 O2 Cu3 131.7(9) . .
C23 O2 Cu4 131.1(9) . .
Cu3 O2 Cu4 95.1(3) . .
C24 O3 Cu5 126.1(8) . .
C24 O3 Cu4 132.4(8) . .
Cu5 O3 Cu4 101.3(4) . .
C46 O4 Cu7 122.8(8) . .
C46 O4 Cu8 127.0(8) . .
Cu7 O4 Cu8 109.5(4) . .
C47 O5 Cu9 119.5(8) . .
C47 O5 Cu8 130.1(8) . .
Cu9 O5 Cu8 110.1(4) . .
C69 O6 Cu11 128.2(8) . .
C69 O6 Cu12 134.0(8) . .
Cu11 O6 Cu12 97.1(4) . .
C70 O7 Cu12 129.8(8) . .
C70 O7 Cu13 130.4(8) . .
Cu12 O7 Cu13 99.7(4) . .
C92 O8 Cu15 119.4(8) . .
C92 O8 Cu16 130.0(8) . .
Cu15 O8 Cu16 110.0(4) . .
C93 O9 Cu15 124.4(9) . .
C115 O10 Cu3 128.6(10) . .
C115 O10 Cu4 118.5(9) . .
Cu3 O10 Cu4 103.4(4) . .
C116 O11 Cu4 127.1(9) . .
C116 O11 Cu5 128.9(9) . .
Cu4 O11 Cu5 103.2(4) . .
C138 O12 Cu9 124.7(8) . .
C139 O13 Cu7 124.4(8) . .
C161 O14 Cu12 117.0(8) . .
C161 O14 Cu11 129.3(8) . .
Cu12 O14 Cu11 100.8(4) . .
C162 O15 Cu12 125.3(8) . .
C162 O15 Cu13 128.8(8) . .
Cu12 O15 Cu13 104.2(4) . .
C184 O16 Cu1 122.1(10) . .
C200 O18 Cu6 130.1(7) . .
C201 O19 Cu10 126.5(9) . .
N2 N1 C7 113.4(12) . .
N2 N1 Cu1 123.3(9) . .
C7 N1 Cu1 122.5(10) . .
N1 N2 C9 107.8(12) . .
N1 N2 Cu2 139.1(10) . .
C9 N2 Cu2 110.7(10) . .
C10 N3 C14 121.7(13) . .
C10 N3 Cu2 117.0(10) . .
C14 N3 Cu2 121.2(10) . .
N5 N4 C15 106.9(12) . .
N5 N4 Cu2 136.4(10) . .
C15 N4 Cu2 115.4(11) . .
C17 N5 N4 109.7(12) . .
C17 N5 Cu3 129.8(10) . .
N4 N5 Cu3 120.5(9) . .
N7 N6 C30 106.2(10) . .
N7 N6 Cu5 121.7(9) . .
C30 N6 Cu5 132.0(10) . .
N6 N7 C32 111.8(11) . .
N6 N7 Cu6 133.8(9) . .
C32 N7 Cu6 113.9(10) . .
C37 N8 C33 122.3(11) . .
C37 N8 Cu6 119.3(9) . .
C33 N8 Cu6 118.2(9) . .
N10 N9 C38 106.6(11) . .
N10 N9 Cu6 133.3(9) . .
C38 N9 Cu6 116.4(9) . .
N9 N10 C40 107.6(11) . .
N9 N10 Cu7 124.4(9) . .
C40 N10 Cu7 127.2(10) . .
C53 N11 N12 106.7(12) . .
C53 N11 Cu9 128.6(12) . .
N12 N11 Cu9 124.5(10) . .
C55 N12 N11 111.0(11) . .
C55 N12 Cu10 112.4(10) . .
N11 N12 Cu10 134.3(9) . .
C60 N13 C56 121.8(11) . .
C60 N13 Cu10 118.7(9) . .
C56 N13 Cu10 119.5(9) . .
N15 N14 C61 110.1(10) . .
N15 N14 Cu10 135.0(9) . .
C61 N14 Cu10 114.9(10) . .
N14 N15 C63 106.4(11) . .
N14 N15 Cu11 122.2(9) . .
C63 N15 Cu11 130.9(10) . .
C76 N16 N17 106.2(11) . .
C76 N16 Cu13 132.2(10) . .
N17 N16 Cu13 121.6(9) . .
C78 N17 N16 110.2(11) . .
C78 N17 Cu14 115.0(10) . .
N16 N17 Cu14 134.7(9) . .
C83 N18 C79 121.7(12) . .
C83 N18 Cu14 120.2(9) . .
C79 N18 Cu14 118.0(9) . .
N20 N19 C84 112.7(11) . .
N20 N19 Cu14 131.7(9) . .
C84 N19 Cu14 112.6(9) . .
N19 N20 C86 106.3(10) . .
N19 N20 Cu15 127.0(9) . .
C86 N20 Cu15 125.4(10) . .
C99 N21 N22 110.4(11) . .
C99 N21 Cu15 129.9(11) . .
N22 N21 Cu15 117.4(9) . .
C101 N22 N21 106.3(11) . .
C101 N22 Cu16 130.4(11) . .
N21 N22 Cu16 121.6(9) . .
C106 N23 C102 117.0(12) . .
C107 N24 N25 108.2(11) . .
C107 N24 Cu2 127.9(10) . .
N25 N24 Cu2 117.9(9) . .
N24 N25 C109 106.8(11) . .
N24 N25 Cu3 122.9(9) . .
C109 N25 Cu3 122.3(10) . .
N27 N26 C122 108.3(11) . .
N27 N26 Cu5 125.5(9) . .
C122 N26 Cu5 121.4(10) . .
N26 N27 C124 111.3(11) . .
N26 N27 Cu6 122.4(8) . .
C124 N27 Cu6 125.0(10) . .
C129 N28 C125 115.6(11) . .
C130 N29 N30 108.2(10) . .
C130 N29 Cu8 130.7(9) . .
N30 N29 Cu8 120.5(9) . .
C132 N30 N29 104.9(11) . .
C132 N30 Cu9 134.3(11) . .
N29 N30 Cu9 119.1(9) . .
C145 N31 N32 108.9(11) . .
C145 N31 Cu7 132.6(10) . .
N32 N31 Cu7 116.6(9) . .
C147 N32 N31 107.9(11) . .
C147 N32 Cu8 127.9(10) . .
N31 N32 Cu8 123.9(9) . .
C148 N33 C152 114.8(13) . .
N35 N34 C153 107.5(11) . .
N35 N34 Cu10 123.2(9) . .
C153 N34 Cu10 125.5(10) . .
N34 N35 C155 110.2(11) . .
N34 N35 Cu11 123.0(9) . .
C155 N35 Cu11 122.3(9) . .
C168 N36 N37 109.7(11) . .
C168 N36 Cu13 119.8(10) . .
N37 N36 Cu13 125.1(9) . .
C170 N37 N36 107.9(11) . .
C170 N37 Cu14 129.8(10) . .
N36 N37 Cu14 118.0(9) . .
C175 N38 C171 116.2(12) . .
C176 N39 N40 111.7(11) . .
C176 N39 Cu16 127.6(10) . .
N40 N39 Cu16 119.7(9) . .
C178 N40 N39 106.7(11) . .
C178 N40 Cu1 132.9(11) . .
N39 N40 Cu1 119.3(9) . .
O1 C1 C2 116.6(13) . .
O1 C1 C6 120.5(12) . .
C2 C1 C6 122.8(14) . .
C3 C2 C1 118.7(15) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 121.6(14) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C5 C4 C3 116.9(15) . .
C5 C4 H4A 121.5 . .
C3 C4 H4A 121.5 . .
C4 C5 C6 126.0(14) . .
C4 C5 H5A 117.0 . .
C6 C5 H5A 117.0 . .
C1 C6 C7 126.3(13) . .
C1 C6 C5 113.9(13) . .
C7 C6 C5 119.8(13) . .
N1 C7 C8 103.6(12) . .
N1 C7 C6 123.0(13) . .
C8 C7 C6 133.4(14) . .
C9 C8 C7 108.5(13) . .
C9 C8 H8A 125.8 . .
C7 C8 H8A 125.8 . .
N2 C9 C8 106.5(13) . .
N2 C9 C10 119.0(14) . .
C8 C9 C10 134.4(16) . .
N3 C10 C11 119.0(13) . .
N3 C10 C9 110.8(13) . .
C11 C10 C9 130.1(15) . .
C12 C11 C10 118.9(14) . .
C12 C11 H11A 120.5 . .
C10 C11 H11A 120.5 . .
C11 C12 C13 117.8(15) . .
C11 C12 H12A 121.1 . .
C13 C12 H12A 121.1 . .
C14 C13 C12 122.1(15) . .
C14 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
C13 C14 N3 120.4(15) . .
C13 C14 C15 132.9(17) . .
N3 C14 C15 106.5(14) . .
N4 C15 C16 111.8(15) . .
N4 C15 C14 118.0(15) . .
C16 C15 C14 129.7(16) . .
C15 C16 C17 102.0(13) . .
C15 C16 H16A 129.0 . .
C17 C16 H16A 129.0 . .
N5 C17 C16 109.5(13) . .
N5 C17 C18 123.0(14) . .
C16 C17 C18 127.4(14) . .
C23 C18 C19 119.0(14) . .
C23 C18 C17 123.5(13) . .
C19 C18 C17 117.5(14) . .
C20 C19 C18 119.1(14) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C21 C20 C19 119.9(14) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C22 C21 C20 120.4(14) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C21 C22 C23 122.0(14) . .
C21 C22 H22A 119.0 . .
C23 C22 H22A 119.0 . .
O2 C23 C22 121.7(13) . .
O2 C23 C18 118.6(14) . .
C22 C23 C18 119.5(14) . .
C29 C24 O3 123.1(13) . .
C29 C24 C25 120.8(14) . .
O3 C24 C25 116.0(12) . .
C26 C25 C24 120.6(14) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
C27 C26 C25 118.8(14) . .
C27 C26 H26A 120.6 . .
C25 C26 H26A 120.6 . .
C26 C27 C28 120.4(13) . .
C26 C27 H27A 119.8 . .
C28 C27 H27A 119.8 . .
C29 C28 C27 119.7(12) . .
C29 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
C24 C29 C28 119.3(13) . .
C24 C29 C30 124.7(12) . .
C28 C29 C30 115.9(12) . .
C31 C30 N6 109.4(12) . .
C31 C30 C29 131.9(13) . .
N6 C30 C29 118.7(12) . .
C30 C31 C32 107.1(12) . .
C30 C31 H31A 126.4 . .
C32 C31 H31A 126.4 . .
N7 C32 C31 105.3(12) . .
N7 C32 C33 118.4(14) . .
C31 C32 C33 136.2(15) . .
C34 C33 N8 118.0(13) . .
C34 C33 C32 132.9(15) . .
N8 C33 C32 108.8(12) . .
C33 C34 C35 119.8(14) . .
C33 C34 H34A 120.1 . .
C35 C34 H34A 120.1 . .
C36 C35 C34 119.1(14) . .
C36 C35 H35A 120.5 . .
C34 C35 H35A 120.5 . .
C35 C36 C37 121.2(13) . .
C35 C36 H36A 119.4 . .
C37 C36 H36A 119.4 . .
N8 C37 C36 119.2(12) . .
N8 C37 C38 112.1(12) . .
C36 C37 C38 128.6(13) . .
C39 C38 N9 109.7(12) . .
C39 C38 C37 138.9(14) . .
N9 C38 C37 111.3(12) . .
C38 C39 C40 106.1(13) . .
C38 C39 H39A 127.0 . .
C40 C39 H39A 127.0 . .
C39 C40 N10 110.0(12) . .
C39 C40 C41 131.5(14) . .
N10 C40 C41 118.5(13) . .
C46 C41 C42 122.3(14) . .
C46 C41 C40 123.6(13) . .
C42 C41 C40 114.0(13) . .
C41 C42 C43 116.2(13) . .
C41 C42 H42A 121.9 . .
C43 C42 H42A 121.9 . .
C44 C43 C42 120.3(14) . .
C44 C43 H43A 119.8 . .
C42 C43 H43A 119.8 . .
C45 C44 C43 123.5(15) . .
C45 C44 H44A 118.3 . .
C43 C44 H44A 118.3 . .
C44 C45 C46 118.9(15) . .
C44 C45 H45A 120.6 . .
C46 C45 H45A 120.6 . .
O4 C46 C41 123.9(13) . .
O4 C46 C45 117.6(13) . .
C41 C46 C45 118.6(14) . .
O5 C47 C48 114.8(11) . .
O5 C47 C52 124.9(11) . .
C48 C47 C52 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48A 120.0 . .
C49 C48 H48A 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49A 120.0 . .
C48 C49 H49A 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50A 120.0 . .
C51 C50 H50A 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C47 120.0 . .
C51 C52 C53 118.2(13) . .
C47 C52 C53 121.4(13) . .
C54 C53 N11 109.6(14) . .
C54 C53 C52 132.3(16) . .
N11 C53 C52 117.4(15) . .
C53 C54 C55 108.0(14) . .
C53 C54 H54A 126.0 . .
C55 C54 H54A 126.0 . .
N12 C55 C56 117.9(14) . .
N12 C55 C54 103.8(13) . .
C56 C55 C54 138.2(15) . .
C57 C56 N13 120.7(13) . .
C57 C56 C55 128.7(14) . .
N13 C56 C55 110.5(12) . .
C56 C57 C58 117.0(13) . .
C56 C57 H57A 121.5 . .
C58 C57 H57A 121.5 . .
C59 C58 C57 121.4(14) . .
C59 C58 H58A 119.3 . .
C57 C58 H58A 119.3 . .
C58 C59 C60 119.6(14) . .
C58 C59 H59A 120.2 . .
C60 C59 H59A 120.2 . .
N13 C60 C59 119.4(13) . .
N13 C60 C61 111.7(12) . .
C59 C60 C61 128.9(14) . .
C62 C61 N14 107.2(12) . .
C62 C61 C60 138.0(14) . .
N14 C61 C60 114.6(13) . .
C61 C62 C63 106.1(12) . .
C61 C62 H62A 127.0 . .
C63 C62 H62A 127.0 . .
N15 C63 C62 110.1(12) . .
N15 C63 C64 122.2(13) . .
C62 C63 C64 127.6(14) . .
C65 C64 C69 121.1(14) . .
C65 C64 C63 120.5(13) . .
C69 C64 C63 118.4(13) . .
C64 C65 C66 124.6(14) . .
C64 C65 H65A 117.7 . .
C66 C65 H65A 117.7 . .
C67 C66 C65 114.0(14) . .
C67 C66 H66A 123.0 . .
C65 C66 H66A 123.0 . .
C66 C67 C68 124.7(15) . .
C66 C67 H67A 117.6 . .
C68 C67 H67A 117.6 . .
C67 C68 C69 118.8(14) . .
C67 C68 H68A 120.6 . .
C69 C68 H68A 120.6 . .
O6 C69 C64 125.2(13) . .
O6 C69 C68 118.2(13) . .
C64 C69 C68 116.4(14) . .
C75 C70 C71 120.1(15) . .
C75 C70 O7 119.5(13) . .
C71 C70 O7 120.4(13) . .
C70 C71 C72 119.2(15) . .
C70 C71 H71A 120.4 . .
C72 C71 H71A 120.4 . .
C73 C72 C71 124.4(15) . .
C73 C72 H72A 117.8 . .
C71 C72 H72A 117.8 . .
C72 C73 C74 116.6(15) . .
C72 C73 H73A 121.7 . .
C74 C73 H73A 121.7 . .
C73 C74 C75 117.7(14) . .
C73 C74 H74A 121.2 . .
C75 C74 H74A 121.2 . .
C70 C75 C74 121.9(15) . .
C70 C75 C76 124.7(14) . .
C74 C75 C76 113.3(13) . .
N16 C76 C77 113.2(13) . .
N16 C76 C75 119.7(13) . .
C77 C76 C75 127.0(14) . .
C78 C77 C76 100.6(13) . .
C78 C77 H77A 129.7 . .
C76 C77 H77A 129.7 . .
N17 C78 C77 109.8(12) . .
N17 C78 C79 116.2(13) . .
C77 C78 C79 134.0(14) . .
N18 C79 C80 122.2(13) . .
N18 C79 C78 110.1(12) . .
C80 C79 C78 127.6(15) . .
C79 C80 C81 116.0(14) . .
C79 C80 H80A 122.0 . .
C81 C80 H80A 122.0 . .
C82 C81 C80 120.2(13) . .
C82 C81 H81A 119.9 . .
C80 C81 H81A 119.9 . .
C83 C82 C81 119.4(13) . .
C83 C82 H82A 120.3 . .
C81 C82 H82A 120.3 . .
N18 C83 C82 120.5(13) . .
N18 C83 C84 111.4(12) . .
C82 C83 C84 128.0(14) . .
N19 C84 C83 116.8(13) . .
N19 C84 C85 106.7(12) . .
C83 C84 C85 136.3(14) . .
C86 C85 C84 104.8(12) . .
C86 C85 H85A 127.6 . .
C84 C85 H85A 127.6 . .
N20 C86 C85 109.4(12) . .
N20 C86 C87 117.3(12) . .
C85 C86 C87 132.7(13) . .
C92 C87 C88 120.2(14) . .
C92 C87 C86 125.5(13) . .
C88 C87 C86 114.2(13) . .
C87 C88 C89 120.9(16) . .
C87 C88 H88A 119.6 . .
C89 C88 H88A 119.6 . .
C90 C89 C88 113.4(18) . .
C90 C89 H89A 123.3 . .
C88 C89 H89A 123.3 . .
C91 C90 C89 126.0(18) . .
C91 C90 H90A 117.0 . .
C89 C90 H90A 117.0 . .
C90 C91 C92 119.3(15) . .
C90 C91 H91A 120.4 . .
C92 C91 H91A 120.4 . .
O8 C92 C87 125.5(13) . .
O8 C92 C91 114.3(12) . .
C87 C92 C91 120.2(13) . .
O9 C93 C98 125.5(14) . .
O9 C93 C94 115.1(13) . .
C98 C93 C94 119.1(15) . .
C95 C94 C93 121.1(16) . .
C95 C94 H94A 119.4 . .
C93 C94 H94A 119.4 . .
C96 C95 C94 120.0(18) . .
C96 C95 H95A 120.0 . .
C94 C95 H95A 120.0 . .
C95 C96 C97 116.8(18) . .
C95 C96 H96A 121.6 . .
C97 C96 H96A 121.6 . .
C98 C97 C96 123.0(17) . .
C98 C97 H97A 118.5 . .
C96 C97 H97A 118.5 . .
C97 C98 C93 119.2(15) . .
C97 C98 C99 118.3(15) . .
C93 C98 C99 122.2(14) . .
N21 C99 C98 120.3(14) . .
N21 C99 C100 108.9(13) . .
C98 C99 C100 130.7(15) . .
C101 C100 C99 101.4(13) . .
C101 C100 H10A 129.3 . .
C99 C100 H10A 129.3 . .
N22 C101 C100 112.9(13) . .
N22 C101 C102 120.8(14) . .
C100 C101 C102 126.3(15) . .
C103 C102 N23 121.3(14) . .
C103 C102 C101 126.8(15) . .
N23 C102 C101 111.9(13) . .
C102 C103 C104 121.1(14) . .
C102 C103 H10B 119.5 . .
C104 C103 H10B 119.5 . .
C103 C104 C105 118.4(14) . .
C103 C104 H10C 120.8 . .
C105 C104 H10C 120.8 . .
C106 C105 C104 117.8(14) . .
C106 C105 H10D 121.1 . .
C104 C105 H10D 121.1 . .
N23 C106 C105 124.0(14) . .
N23 C106 C107 116.0(14) . .
C105 C106 C107 119.2(14) . .
N24 C107 C108 110.2(13) . .
N24 C107 C106 121.4(14) . .
C108 C107 C106 127.7(14) . .
C109 C108 C107 105.2(13) . .
C109 C108 H10E 127.4 . .
C107 C108 H10E 127.4 . .
N25 C109 C108 109.5(13) . .
N25 C109 C110 124.8(14) . .
C108 C109 C110 125.5(14) . .
C115 C110 C111 119.9(17) . .
C115 C110 C109 122.7(15) . .
C111 C110 C109 117.3(17) . .
C112 C111 C110 118(2) . .
C112 C111 H11B 120.9 . .
C110 C111 H11B 120.9 . .
C111 C112 C113 121(2) . .
C111 C112 H11C 119.4 . .
C113 C112 H11C 119.4 . .
C114 C113 C112 118(2) . .
C114 C113 H11D 121.1 . .
C112 C113 H11D 121.1 . .
C113 C114 C115 122(2) . .
C113 C114 H11E 119.1 . .
C115 C114 H11E 119.1 . .
O10 C115 C114 118.0(18) . .
O10 C115 C110 121.1(16) . .
C114 C115 C110 120.7(18) . .
O11 C116 C117 117.6(15) . .
O11 C116 C121 120.0(14) . .
C117 C116 C121 122.5(16) . .
C116 C117 C118 119.0(15) . .
C116 C117 H11F 120.5 . .
C118 C117 H11F 120.5 . .
C119 C118 C117 121.0(16) . .
C119 C118 H11G 119.5 . .
C117 C118 H11G 119.5 . .
C118 C119 C120 116.1(16) . .
C118 C119 H11H 121.9 . .
C120 C119 H11H 121.9 . .
C121 C120 C119 125.5(15) . .
C121 C120 H12B 117.2 . .
C119 C120 H12B 117.2 . .
C120 C121 C116 115.7(14) . .
C120 C121 C122 120.9(14) . .
C116 C121 C122 123.2(14) . .
C123 C122 N26 107.1(13) . .
C123 C122 C121 126.9(14) . .
N26 C122 C121 126.0(14) . .
C122 C123 C124 107.2(12) . .
C122 C123 H12C 126.4 . .
C124 C123 H12C 126.4 . .
N27 C124 C125 126.2(13) . .
N27 C124 C123 105.9(11) . .
C125 C124 C123 127.6(13) . .
N28 C125 C126 119.3(11) . .
N28 C125 C124 116.6(12) . .
C126 C125 C124 123.8(13) . .
C127 C126 C125 123.0(13) . .
C127 C126 H12D 118.5 . .
C125 C126 H12D 118.5 . .
C126 C127 C128 117.6(13) . .
C126 C127 H12E 121.2 . .
C128 C127 H12E 121.2 . .
C129 C128 C127 117.5(13) . .
C129 C128 H12F 121.2 . .
C127 C128 H12F 121.2 . .
C128 C129 N28 126.9(13) . .
C128 C129 C130 123.6(13) . .
N28 C129 C130 109.5(12) . .
N29 C130 C131 111.4(12) . .
N29 C130 C129 119.0(12) . .
C131 C130 C129 129.4(14) . .
C132 C131 C130 101.4(13) . .
C132 C131 H13B 129.3 . .
C130 C131 H13B 129.3 . .
N30 C132 C131 114.1(13) . .
N30 C132 C133 116.2(13) . .
C131 C132 C133 129.6(14) . .
C138 C133 C134 121.3(15) . .
C138 C133 C132 122.7(14) . .
C134 C133 C132 115.9(14) . .
C133 C134 C135 122.8(15) . .
C133 C134 H13C 118.6 . .
C135 C134 H13C 118.6 . .
C136 C135 C134 110.3(14) . .
C136 C135 H13D 124.9 . .
C134 C135 H13D 124.9 . .
C137 C136 C135 128.0(15) . .
C137 C136 H13E 116.0 . .
C135 C136 H13E 116.0 . .
C136 C137 C138 116.5(14) . .
C136 C137 H13F 121.7 . .
C138 C137 H13F 121.7 . .
C133 C138 O12 126.0(13) . .
C133 C138 C137 120.7(14) . .
O12 C138 C137 113.3(12) . .
C144 C139 O13 128.4(14) . .
C144 C139 C140 118.8(15) . .
O13 C139 C140 112.5(13) . .
C141 C140 C139 116.8(15) . .
C141 C140 H14A 121.6 . .
C139 C140 H14A 121.6 . .
C140 C141 C142 126.0(16) . .
C140 C141 H14B 117.0 . .
C142 C141 H14B 117.0 . .
C141 C142 C143 116.4(15) . .
C141 C142 H14C 121.8 . .
C143 C142 H14C 121.8 . .
C144 C143 C142 119.6(15) . .
C144 C143 H14D 120.2 . .
C142 C143 H14D 120.2 . .
C139 C144 C143 122.1(15) . .
C139 C144 C145 119.5(13) . .
C143 C144 C145 118.4(14) . .
N31 C145 C146 110.2(13) . .
N31 C145 C144 121.0(13) . .
C146 C145 C144 128.8(14) . .
C147 C146 C145 101.5(13) . .
C147 C146 H14E 129.2 . .
C145 C146 H14E 129.2 . .
N32 C147 C146 111.4(13) . .
N32 C147 C148 119.3(13) . .
C146 C147 C148 129.2(15) . .
N33 C148 C149 128.8(15) . .
N33 C148 C147 110.2(13) . .
C149 C148 C147 120.9(15) . .
C148 C149 C150 117.1(15) . .
C148 C149 H14F 121.5 . .
C150 C149 H14F 121.5 . .
C151 C150 C149 117.6(15) . .
C151 C150 H15A 121.2 . .
C149 C150 H15A 121.2 . .
C150 C151 C152 120.8(15) . .
C150 C151 H15B 119.6 . .
C152 C151 H15B 119.6 . .
N33 C152 C151 120.9(13) . .
N33 C152 C153 116.6(13) . .
C151 C152 C153 122.4(15) . .
N34 C153 C154 109.8(12) . .
N34 C153 C152 122.5(13) . .
C154 C153 C152 127.0(14) . .
C153 C154 C155 108.1(13) . .
C153 C154 H15C 125.9 . .
C155 C154 H15C 125.9 . .
C154 C155 N35 104.2(12) . .
C154 C155 C156 129.8(13) . .
N35 C155 C156 126.0(12) . .
C161 C156 C157 119.7(14) . .
C161 C156 C155 123.1(13) . .
C157 C156 C155 116.9(13) . .
C156 C157 C158 121.1(14) . .
C156 C157 H15D 119.5 . .
C158 C157 H15D 119.5 . .
C159 C158 C157 118.4(15) . .
C159 C158 H15E 120.8 . .
C157 C158 H15E 120.8 . .
C158 C159 C160 121.5(15) . .
C158 C159 H15F 119.3 . .
C160 C159 H15F 119.3 . .
C161 C160 C159 117.9(14) . .
C161 C160 H16B 121.0 . .
C159 C160 H16B 121.0 . .
C156 C161 O14 123.7(13) . .
C156 C161 C160 121.0(15) . .
O14 C161 C160 115.3(13) . .
O15 C162 C163 116.1(13) . .
O15 C162 C167 120.2(13) . .
C163 C162 C167 123.6(14) . .
C164 C163 C162 116.8(14) . .
C164 C163 H16C 121.6 . .
C162 C163 H16C 121.6 . .
C163 C164 C165 122.5(15) . .
C163 C164 H16D 118.8 . .
C165 C164 H16D 118.8 . .
C164 C165 C166 118.6(14) . .
C164 C165 H16E 120.7 . .
C166 C165 H16E 120.7 . .
C167 C166 C165 122.7(14) . .
C167 C166 H16F 118.7 . .
C165 C166 H16F 118.7 . .
C166 C167 C162 115.9(14) . .
C166 C167 C168 122.5(14) . .
C162 C167 C168 121.6(13) . .
N36 C168 C169 105.5(12) . .
N36 C168 C167 129.1(14) . .
C169 C168 C167 125.4(14) . .
C170 C169 C168 106.1(12) . .
C170 C169 H16G 127.0 . .
C168 C169 H16G 127.0 . .
N37 C170 C169 110.8(12) . .
N37 C170 C171 121.0(13) . .
C169 C170 C171 128.1(13) . .
C172 C171 N38 121.1(13) . .
C172 C171 C170 124.3(14) . .
N38 C171 C170 114.3(12) . .
C171 C172 C173 124.3(14) . .
C171 C172 H17A 117.9 . .
C173 C172 H17A 117.9 . .
C172 C173 C174 113.8(14) . .
C172 C173 H17B 123.1 . .
C174 C173 H17B 123.1 . .
C175 C174 C173 123.4(14) . .
C175 C174 H17C 118.3 . .
C173 C174 H17C 118.3 . .
C174 C175 N38 121.0(14) . .
C174 C175 C176 126.3(15) . .
N38 C175 C176 112.6(14) . .
N39 C176 C177 105.8(13) . .
N39 C176 C175 120.6(14) . .
C177 C176 C175 133.2(15) . .
C176 C177 C178 107.3(14) . .
C176 C177 H17D 126.3 . .
C178 C177 H17D 126.3 . .
N40 C178 C177 108.4(13) . .
N40 C178 C179 122.1(14) . .
C177 C178 C179 129.4(15) . .
C184 C179 C180 124.6(16) . .
C184 C179 C178 116.2(15) . .
C180 C179 C178 119.0(15) . .
C181 C180 C179 121.3(16) . .
C181 C180 H18A 119.4 . .
C179 C180 H18A 119.4 . .
C180 C181 C182 117.3(17) . .
C180 C181 H18B 121.3 . .
C182 C181 H18B 121.3 . .
C181 C182 C183 123.5(18) . .
C181 C182 H18C 118.2 . .
C183 C182 H18C 118.2 . .
C182 C183 C184 117.7(18) . .
C182 C183 H18D 121.2 . .
C184 C183 H18D 121.2 . .
O16 C184 C179 132.9(17) . .
O16 C184 C183 110.9(15) . .
C179 C184 C183 115.4(17) . .
C185 N41 C189 120.0 . .
C185 N41 Cu3 119.7(7) . .
C189 N41 Cu3 119.7(7) . .
N41 C185 C186 120.0 . .
N41 C185 H18E 120.0 . .
C186 C185 H18E 120.0 . .
C187 C186 C185 120.0 . .
C187 C186 H18F 120.0 . .
C185 C186 H18F 120.0 . .
C188 C187 C186 120.0 . .
C188 C187 H18G 120.0 . .
C186 C187 H18G 120.0 . .
C187 C188 C189 120.0 . .
C187 C188 H18H 120.0 . .
C189 C188 H18H 120.0 . .
C188 C189 N41 120.0 . .
C188 C189 H18I 120.0 . .
N41 C189 H18I 120.0 . .
C190 N42 C194 127.0(15) . .
C190 N42 Cu4 113.2(11) . .
C194 N42 Cu4 119.5(11) . .
C199 N43 C195 118.9(12) . .
C199 N43 Cu5 121.2(9) . .
C195 N43 Cu5 119.9(9) . .
C206 N44 C202 118.9(12) . .
C206 N44 Cu11 117.1(9) . .
C202 N44 Cu11 123.8(9) . .
C211 N45 C207 120.3(13) . .
C211 N45 Cu12 119.6(10) . .
C207 N45 Cu12 119.7(10) . .
C212 N46 C216 118.3(13) . .
C212 N46 Cu13 122.7(10) . .
C216 N46 Cu13 118.9(10) . .
N42 C190 C191 117.2(15) . .
N42 C190 H19B 121.4 . .
C191 C190 H19B 121.4 . .
C192 C191 C190 113.9(15) . .
C192 C191 H19C 123.1 . .
C190 C191 H19C 123.1 . .
C193 C192 C191 130.8(18) . .
C193 C192 H19D 114.6 . .
C191 C192 H19D 114.6 . .
C192 C193 C194 111.4(17) . .
C192 C193 H19E 124.3 . .
C194 C193 H19E 124.3 . .
N42 C194 C193 119.6(15) . .
N42 C194 H19F 120.2 . .
C193 C194 H19F 120.2 . .
N43 C195 C196 119.3(13) . .
N43 C195 H19G 120.3 . .
C196 C195 H19G 120.3 . .
C197 C196 C195 120.7(16) . .
C197 C196 H19H 119.7 . .
C195 C196 H19H 119.7 . .
C196 C197 C198 122.6(17) . .
C196 C197 H19I 118.7 . .
C198 C197 H19I 118.7 . .
C199 C198 C197 112.2(15) . .
C199 C198 H19J 123.9 . .
C197 C198 H19J 123.9 . .
N43 C199 C198 126.1(14) . .
N43 C199 H19K 117.0 . .
C198 C199 H19K 117.0 . .
O18 C200 H20B 109.5 . .
O18 C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
O18 C200 H20D 109.5 . .
H20B C200 H20D 109.5 . .
H20C C200 H20D 109.5 . .
O19 C201 H20E 109.5 . .
O19 C201 H20F 109.5 . .
H20E C201 H20F 109.5 . .
O19 C201 H20G 109.5 . .
H20E C201 H20G 109.5 . .
H20F C201 H20G 109.5 . .
C203 C202 N44 120.2(14) . .
C203 C202 H20H 119.9 . .
N44 C202 H20H 119.9 . .
C202 C203 C204 119.6(14) . .
C202 C203 H20I 120.2 . .
C204 C203 H20I 120.2 . .
C203 C204 C205 119.2(15) . .
C203 C204 H20J 120.4 . .
C205 C204 H20J 120.4 . .
C206 C205 C204 118.9(15) . .
C206 C205 H20K 120.6 . .
C204 C205 H20K 120.6 . .
N44 C206 C205 122.4(14) . .
N44 C206 H20L 118.8 . .
C205 C206 H20L 118.8 . .
N45 C207 C208 118.8(15) . .
N45 C207 H20M 120.6 . .
C208 C207 H20M 120.6 . .
C209 C208 C207 121.0(17) . .
C209 C208 H20N 119.5 . .
C207 C208 H20N 119.5 . .
C208 C209 C210 118.3(18) . .
C208 C209 H20O 120.9 . .
C210 C209 H20O 120.9 . .
C209 C210 C211 119.2(16) . .
C209 C210 H21B 120.4 . .
C211 C210 H21B 120.4 . .
N45 C211 C210 122.4(15) . .
N45 C211 H21C 118.8 . .
C210 C211 H21C 118.8 . .
N46 C212 C213 123.1(15) . .
N46 C212 H21D 118.5 . .
C213 C212 H21D 118.5 . .
C214 C213 C212 119.1(16) . .
C214 C213 H21E 120.4 . .
C212 C213 H21E 120.4 . .
C213 C214 C215 118.5(18) . .
C213 C214 H21F 120.8 . .
C215 C214 H21F 120.8 . .
C216 C215 C214 121.2(17) . .
C216 C215 H21G 119.4 . .
C214 C215 H21G 119.4 . .
N46 C216 C215 119.7(15) . .
N46 C216 H21H 120.2 . .
C215 C216 H21H 120.2 . .
C5S N1S C1S 114.0(13) . .
C2S C1S N1S 126.6(16) . .
C2S C1S H1SA 116.7 . .
N1S C1S H1SA 116.7 . .
C3S C2S C1S 116.8(19) . .
C3S C2S H2SA 121.6 . .
C1S C2S H2SA 121.6 . .
C2S C3S C4S 122(2) . .
C2S C3S H3SA 119.0 . .
C4S C3S H3SA 119.0 . .
C5S C4S C3S 117.6(18) . .
C5S C4S H4SA 121.2 . .
C3S C4S H4SA 121.2 . .
N1S C5S C4S 123.1(16) . .
N1S C5S H5SA 118.5 . .
C4S C5S H5SA 118.5 . .
C6S N2S C10S 120(2) . .
N2S C6S C7S 125(2) . .
N2S C6S H6SA 117.6 . .
C7S C6S H6SA 117.6 . .
C8S C7S C6S 117(2) . .
C8S C7S H7SA 121.3 . .
C6S C7S H7SA 121.3 . .
C7S C8S C9S 119(2) . .
C7S C8S H8SA 120.3 . .
C9S C8S H8SA 120.3 . .
C8S C9S C10S 125(2) . .
C8S C9S H9SA 117.6 . .
C10S C9S H9SA 117.6 . .
N2S C10S C9S 112.8(19) . .
N2S C10S H10F 123.6 . .
C9S C10S H10F 123.6 . .
C11S N3S C15S 120.0 . .
N3S C11S C12S 120.0 . .
N3S C11S H11I 120.0 . .
C12S C11S H11I 120.0 . .
C13S C12S C11S 120.0 . .
C13S C12S H12G 120.0 . .
C11S C12S H12G 120.0 . .
C12S C13S C14S 120.0 . .
C12S C13S H13G 120.0 . .
C14S C13S H13G 120.0 . .
C15S C14S C13S 120.0 . .
C15S C14S H14G 120.0 . .
C13S C14S H14G 120.0 . .
C14S C15S N3S 120.0 . .
C14S C15S H15G 120.0 . .
N3S C15S H15G 120.0 . .
C16S N4S C20S 120.0 . .
C17S C16S N4S 120.0 . .
C17S C16S H16H 120.0 . .
N4S C16S H16H 120.0 . .
C18S C17S C16S 120.0 . .
C18S C17S H17E 120.0 . .
C16S C17S H17E 120.0 . .
C17S C18S C19S 120.0 . .
C17S C18S H18J 120.0 . .
C19S C18S H18J 120.0 . .
C20S C19S C18S 120.0 . .
C20S C19S H19L 120.0 . .
C18S C19S H19L 120.0 . .
C19S C20S N4S 120.0 . .
C19S C20S H20P 120.0 . .
N4S C20S H20P 120.0 . .
C21S C23S C21S 113(2) 2_656 .
C23S C21S C22S 129.4(19) . .
C23S C21S H21I 115.3 . .
C22S C21S H21I 115.3 . .
C21S C22S N6S 112.7(17) . .
C21S C22S H22B 123.6 . .
N6S C22S H22B 123.6 . .
C22S N6S C22S 123(2) . 2_656
C41S O1S H1S 109.5 . .
O1S C41S H41A 109.5 . .
O1S C41S H41B 109.5 . .
H41A C41S H41B 109.5 . .
O1S C41S H41C 109.5 . .
H41A C41S H41C 109.5 . .
H41B C41S H41C 109.5 . .
C42S O2S H2S 111.5 . .
O2S C42S H42B 109.5 . .
O2S C42S H42C 109.5 . .
H42B C42S H42C 109.5 . .
O2S C42S H42D 109.5 . .
H42B C42S H42D 109.5 . .
H42C C42S H42D 109.5 . .
C26S N5S C30S 120.0 . .
C27S C26S N5S 120.0 . .
C27S C26S H26B 120.0 . .
N5S C26S H26B 120.0 . .
C26S C27S C28S 120.0 . .
C26S C27S H27B 120.0 . .
C28S C27S H27B 120.0 . .
C29S C28S C27S 120.0 . .
C29S C28S H28B 120.0 . .
C27S C28S H28B 120.0 . .
C28S C29S C30S 120.0 . .
C28S C29S H29A 120.0 . .
C30S C29S H29A 120.0 . .
C29S C30S N5S 120.0 . .
C29S C30S H30A 120.0 . .
N5S C30S H30A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N40 1.875(11) .
Cu1 O16 1.926(8) .
Cu1 O1 1.961(8) .
Cu1 N1 1.967(11) .
Cu2 N4 1.958(12) .
Cu2 N24 1.976(11) .
Cu2 N3 1.988(11) .
Cu2 N2 2.013(12) .
Cu2 O17 2.228(10) .
Cu3 O10 1.958(9) .
Cu3 N5 1.959(11) .
Cu3 O2 1.997(8) .
Cu3 N25 2.026(11) .
Cu3 N41 2.285(8) .
Cu4 O11 1.937(9) .
Cu4 O10 1.975(9) .
Cu4 O3 1.987(8) .
Cu4 N42 2.111(12) .
Cu4 O2 2.181(8) .
Cu5 N6 1.949(11) .
Cu5 O11 1.981(9) .
Cu5 O3 1.985(8) .
Cu5 N26 2.016(11) .
Cu5 N43 2.235(10) .
Cu6 N7 1.969(11) .
Cu6 N8 1.983(10) .
Cu6 N27 1.987(11) .
Cu6 N9 1.987(11) .
Cu6 O18 2.244(8) .
Cu7 N31 1.880(11) .
Cu7 N10 1.932(10) .
Cu7 O13 1.958(8) .
Cu7 O4 1.969(7) .
Cu8 N32 1.930(10) .
Cu8 N29 1.931(10) .
Cu8 O5 2.093(8) .
Cu8 O4 2.097(8) .
Cu9 N30 1.861(10) .
Cu9 N11 1.919(11) .
Cu9 O12 1.959(8) .
Cu9 O5 1.974(8) .
Cu10 N14 1.950(11) .
Cu10 N13 1.979(10) .
Cu10 N34 1.986(10) .
Cu10 N12 2.062(11) .
Cu10 O19 2.196(9) .
Cu11 N15 1.927(11) .
Cu11 O6 1.979(9) .
Cu11 O14 2.010(8) .
Cu11 N35 2.049(11) .
Cu11 N44 2.247(11) .
Cu12 O15 1.937(8) .
Cu12 O14 1.988(8) .
Cu12 O7 2.010(8) .
Cu12 N45 2.039(11) .
Cu12 O6 2.130(8) .
Cu13 N16 1.937(11) .
Cu13 O15 1.963(8) .
Cu13 O7 2.015(8) .
Cu13 N36 2.048(11) .
Cu13 N46 2.251(11) .
Cu14 N17 1.943(11) .
Cu14 N18 1.994(10) .
Cu14 N37 1.996(11) .
Cu14 N19 2.045(10) .
Cu14 O20 2.187(10) .
Cu15 N21 1.893(11) .
Cu15 N20 1.904(11) .
Cu15 O9 1.931(8) .
Cu15 O8 1.970(8) .
Cu16 N22 1.882(11) .
Cu16 N39 1.940(11) .
Cu16 O8 2.087(8) .
Cu16 O1 2.095(8) .
O1 C1 1.371(14) .
O2 C23 1.308(15) .
O3 C24 1.364(14) .
O4 C46 1.325(15) .
O5 C47 1.334(11) .
O6 C69 1.313(14) .
O7 C70 1.360(14) .
O8 C92 1.300(14) .
O9 C93 1.310(14) .
O10 C115 1.351(18) .
O11 C116 1.342(16) .
O12 C138 1.355(14) .
O13 C139 1.356(15) .
O14 C161 1.368(15) .
O15 C162 1.375(15) .
O16 C184 1.343(18) .
O18 C200 1.403(13) .
O19 C201 1.376(14) .
N1 N2 1.308(13) .
N1 C7 1.355(15) .
N2 C9 1.368(16) .
N3 C10 1.354(15) .
N3 C14 1.358(16) .
N4 N5 1.342(14) .
N4 C15 1.362(16) .
N5 C17 1.324(15) .
N6 N7 1.343(13) .
N6 C30 1.383(14) .
N7 C32 1.355(15) .
N8 C37 1.346(14) .
N8 C33 1.373(15) .
N9 N10 1.362(12) .
N9 C38 1.396(14) .
N10 C40 1.378(15) .
N11 C53 1.341(17) .
N11 N12 1.374(13) .
N12 C55 1.346(15) .
N13 C60 1.340(14) .
N13 C56 1.359(14) .
N14 N15 1.364(13) .
N14 C61 1.414(15) .
N15 C63 1.395(15) .
N16 C76 1.336(15) .
N16 N17 1.367(13) .
N17 C78 1.363(15) .
N18 C83 1.300(14) .
N18 C79 1.333(15) .
N19 N20 1.338(12) .
N19 C84 1.351(15) .
N20 C86 1.385(15) .
N21 C99 1.329(15) .
N21 N22 1.378(13) .
N22 C101 1.322(15) .
N23 C106 1.333(15) .
N23 C102 1.413(15) .
N24 C107 1.336(14) .
N24 N25 1.365(13) .
N25 C109 1.369(15) .
N26 N27 1.325(12) .
N26 C122 1.405(16) .
N27 C124 1.366(14) .
N28 C129 1.351(14) .
N28 C125 1.378(14) .
N29 C130 1.340(15) .
N29 N30 1.397(12) .
N30 C132 1.333(15) .
N31 C145 1.328(15) .
N31 N32 1.347(12) .
N32 C147 1.330(15) .
N33 C148 1.312(16) .
N33 C152 1.368(15) .
N34 N35 1.337(13) .
N34 C153 1.340(14) .
N35 C155 1.399(15) .
N36 C168 1.363(15) .
N36 N37 1.374(13) .
N37 C170 1.311(13) .
N38 C175 1.358(15) .
N38 C171 1.400(15) .
N39 C176 1.331(15) .
N39 N40 1.380(12) .
N40 C178 1.316(15) .
C1 C2 1.388(16) .
C1 C6 1.391(15) .
C2 C3 1.380(16) .
C2 H2A 0.9500 .
C3 C4 1.411(16) .
C3 H3A 0.9500 .
C4 C5 1.318(16) .
C4 H4A 0.9500 .
C5 C6 1.438(16) .
C5 H5A 0.9500 .
C6 C7 1.419(16) .
C7 C8 1.402(15) .
C8 C9 1.392(16) .
C8 H8A 0.9500 .
C9 C10 1.440(17) .
C10 C11 1.407(16) .
C11 C12 1.381(16) .
C11 H11A 0.9500 .
C12 C13 1.416(17) .
C12 H12A 0.9500 .
C13 C14 1.291(16) .
C13 H13A 0.9500 .
C14 C15 1.475(19) .
C15 C16 1.369(18) .
C16 C17 1.442(17) .
C16 H16A 0.9500 .
C17 C18 1.458(18) .
C18 C23 1.419(17) .
C18 C19 1.434(17) .
C19 C20 1.426(17) .
C19 H19A 0.9500 .
C20 C21 1.389(16) .
C20 H20A 0.9500 .
C21 C22 1.376(15) .
C21 H21A 0.9500 .
C22 C23 1.388(17) .
C22 H22A 0.9500 .
C24 C29 1.336(15) .
C24 C25 1.410(16) .
C25 C26 1.387(15) .
C25 H25A 0.9500 .
C26 C27 1.364(15) .
C26 H26A 0.9500 .
C27 C28 1.412(15) .
C27 H27A 0.9500 .
C28 C29 1.408(14) .
C28 H28A 0.9500 .
C29 C30 1.456(16) .
C30 C31 1.353(15) .
C31 C32 1.423(16) .
C31 H31A 0.9500 .
C32 C33 1.451(17) .
C33 C34 1.363(16) .
C34 C35 1.412(16) .
C34 H34A 0.9500 .
C35 C36 1.345(15) .
C35 H35A 0.9500 .
C36 C37 1.354(14) .
C36 H36A 0.9500 .
C37 C38 1.468(15) .
C38 C39 1.361(15) .
C39 C40 1.364(15) .
C39 H39A 0.9500 .
C40 C41 1.510(17) .
C41 C46 1.389(16) .
C41 C42 1.395(16) .
C42 C43 1.449(16) .
C42 H42A 0.9500 .
C43 C44 1.362(16) .
C43 H43A 0.9500 .
C44 C45 1.328(16) .
C44 H44A 0.9500 .
C45 C46 1.447(17) .
C45 H45A 0.9500 .
C47 C48 1.3900 .
C47 C52 1.3900 .
C48 C49 1.3900 .
C48 H48A 0.9500 .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 C52 1.3900 .
C51 H51A 0.9500 .
C52 C53 1.500(17) .
C53 C54 1.334(17) .
C54 C55 1.440(17) .
C54 H54A 0.9500 .
C55 C56 1.430(16) .
C56 C57 1.355(15) .
C57 C58 1.417(16) .
C57 H57A 0.9500 .
C58 C59 1.339(16) .
C58 H58A 0.9500 .
C59 C60 1.375(15) .
C59 H59A 0.9500 .
C60 C61 1.443(17) .
C61 C62 1.402(16) .
C62 C63 1.409(15) .
C62 H62A 0.9500 .
C63 C64 1.441(17) .
C64 C65 1.357(15) .
C64 C69 1.397(16) .
C65 C66 1.382(16) .
C65 H65A 0.9500 .
C66 C67 1.376(17) .
C66 H66A 0.9500 .
C67 C68 1.393(16) .
C67 H67A 0.9500 .
C68 C69 1.422(17) .
C68 H68A 0.9500 .
C70 C75 1.347(16) .
C70 C71 1.357(16) .
C71 C72 1.385(16) .
C71 H71A 0.9500 .
C72 C73 1.374(17) .
C72 H72A 0.9500 .
C73 C74 1.417(18) .
C73 H73A 0.9500 .
C74 C75 1.449(17) .
C74 H74A 0.9500 .
C75 C76 1.566(18) .
C76 C77 1.444(17) .
C77 C78 1.431(17) .
C77 H77A 0.9500 .
C78 C79 1.483(17) .
C79 C80 1.378(16) .
C80 C81 1.394(16) .
C80 H80A 0.9500 .
C81 C82 1.380(15) .
C81 H81A 0.9500 .
C82 C83 1.366(15) .
C82 H82A 0.9500 .
C83 C84 1.428(16) .
C84 C85 1.429(16) .
C85 C86 1.412(15) .
C85 H85A 0.9500 .
C86 C87 1.442(16) .
C87 C92 1.384(16) .
C87 C88 1.430(18) .
C88 C89 1.47(2) .
C88 H88A 0.9500 .
C89 C90 1.44(2) .
C89 H89A 0.9500 .
C90 C91 1.339(19) .
C90 H90A 0.9500 .
C91 C92 1.423(16) .
C91 H91A 0.9500 .
C93 C98 1.376(17) .
C93 C94 1.441(17) .
C94 C95 1.408(19) .
C94 H94A 0.9500 .
C95 C96 1.38(2) .
C95 H95A 0.9500 .
C96 C97 1.470(19) .
C96 H96A 0.9500 .
C97 C98 1.369(18) .
C97 H97A 0.9500 .
C98 C99 1.441(17) .
C99 C100 1.444(17) .
C100 C101 1.413(16) .
C100 H10A 0.9500 .
C101 C102 1.477(17) .
C102 C103 1.327(16) .
C103 C104 1.393(16) .
C103 H10B 0.9500 .
C104 C105 1.405(16) .
C104 H10C 0.9500 .
C105 C106 1.373(16) .
C105 H10D 0.9500 .
C106 C107 1.463(17) .
C107 C108 1.372(16) .
C108 C109 1.372(16) .
C108 H10E 0.9500 .
C109 C110 1.446(17) .
C110 C115 1.44(2) .
C110 C111 1.44(2) .
C111 C112 1.38(3) .
C111 H11B 0.9500 .
C112 C113 1.51(3) .
C112 H11C 0.9500 .
C113 C114 1.38(2) .
C113 H11D 0.9500 .
C114 C115 1.39(2) .
C114 H11E 0.9500 .
C116 C117 1.400(18) .
C116 C121 1.413(18) .
C117 C118 1.437(18) .
C117 H11F 0.9500 .
C118 C119 1.412(19) .
C118 H11G 0.9500 .
C119 C120 1.414(18) .
C119 H11H 0.9500 .
C120 C121 1.401(17) .
C120 H12B 0.9500 .
C121 C122 1.414(17) .
C122 C123 1.386(16) .
C123 C124 1.428(15) .
C123 H12C 0.9500 .
C124 C125 1.423(15) .
C125 C126 1.407(15) .
C126 C127 1.330(15) .
C126 H12D 0.9500 .
C127 C128 1.418(15) .
C127 H12E 0.9500 .
C128 C129 1.333(15) .
C128 H12F 0.9500 .
C129 C130 1.530(16) .
C130 C131 1.399(15) .
C131 C132 1.388(16) .
C131 H13B 0.9500 .
C132 C133 1.539(17) .
C133 C138 1.332(16) .
C133 C134 1.376(17) .
C134 C135 1.484(17) .
C134 H13C 0.9500 .
C135 C136 1.399(17) .
C135 H13D 0.9500 .
C136 C137 1.369(16) .
C136 H13E 0.9500 .
C137 C138 1.428(16) .
C137 H13F 0.9500 .
C139 C144 1.343(16) .
C139 C140 1.480(17) .
C140 C141 1.288(17) .
C140 H14A 0.9500 .
C141 C142 1.366(17) .
C141 H14B 0.9500 .
C142 C143 1.436(17) .
C142 H14C 0.9500 .
C143 C144 1.343(16) .
C143 H14D 0.9500 .
C144 C145 1.467(16) .
C145 C146 1.423(16) .
C146 C147 1.401(16) .
C146 H14E 0.9500 .
C147 C148 1.581(18) .
C148 C149 1.343(17) .
C149 C150 1.395(17) .
C149 H14F 0.9500 .
C150 C151 1.369(17) .
C150 H15A 0.9500 .
C151 C152 1.406(16) .
C151 H15B 0.9500 .
C152 C153 1.436(17) .
C153 C154 1.355(15) .
C154 C155 1.394(15) .
C154 H15C 0.9500 .
C155 C156 1.454(16) .
C156 C161 1.362(17) .
C156 C157 1.385(16) .
C157 C158 1.408(17) .
C157 H15D 0.9500 .
C158 C159 1.359(17) .
C158 H15E 0.9500 .
C159 C160 1.415(16) .
C159 H15F 0.9500 .
C160 C161 1.404(16) .
C160 H16B 0.9500 .
C162 C163 1.414(16) .
C162 C167 1.418(17) .
C163 C164 1.376(16) .
C163 H16C 0.9500 .
C164 C165 1.379(16) .
C164 H16D 0.9500 .
C165 C166 1.418(17) .
C165 H16E 0.9500 .
C166 C167 1.369(16) .
C166 H16F 0.9500 .
C167 C168 1.442(17) .
C168 C169 1.427(16) .
C169 C170 1.370(15) .
C169 H16G 0.9500 .
C170 C171 1.479(16) .
C171 C172 1.314(15) .
C172 C173 1.342(16) .
C172 H17A 0.9500 .
C173 C174 1.405(16) .
C173 H17B 0.9500 .
C174 C175 1.325(16) .
C174 H17C 0.9500 .
C175 C176 1.425(17) .
C176 C177 1.376(16) .
C177 C178 1.418(17) .
C177 H17D 0.9500 .
C178 C179 1.478(17) .
C179 C184 1.356(19) .
C179 C180 1.411(17) .
C180 C181 1.358(17) .
C180 H18A 0.9500 .
C181 C182 1.41(2) .
C181 H18B 0.9500 .
C182 C183 1.41(2) .
C182 H18C 0.9500 .
C183 C184 1.50(2) .
C183 H18D 0.9500 .
N41 C185 1.3900 .
N41 C189 1.3900 .
C185 C186 1.3900 .
C185 H18E 0.9500 .
C186 C187 1.3900 .
C186 H18F 0.9500 .
C187 C188 1.3900 .
C187 H18G 0.9500 .
C188 C189 1.3900 .
C188 H18H 0.9500 .
C189 H18I 0.9500 .
N42 C190 1.319(16) .
N42 C194 1.358(16) .
N43 C199 1.334(15) .
N43 C195 1.376(14) .
N44 C206 1.330(15) .
N44 C202 1.391(14) .
N45 C211 1.314(15) .
N45 C207 1.325(16) .
N46 C212 1.338(14) .
N46 C216 1.341(16) .
C190 C191 1.434(18) .
C190 H19B 0.9500 .
C191 C192 1.393(19) .
C191 H19C 0.9500 .
C192 C193 1.351(19) .
C192 H19D 0.9500 .
C193 C194 1.436(19) .
C193 H19E 0.9500 .
C194 H19F 0.9500 .
C195 C196 1.404(17) .
C195 H19G 0.9500 .
C196 C197 1.322(18) .
C196 H19H 0.9500 .
C197 C198 1.462(18) .
C197 H19I 0.9500 .
C198 C199 1.400(18) .
C198 H19J 0.9500 .
C199 H19K 0.9500 .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
C200 H20D 0.9800 .
C201 H20E 0.9800 .
C201 H20F 0.9800 .
C201 H20G 0.9800 .
C202 C203 1.355(15) .
C202 H20H 0.9500 .
C203 C204 1.385(17) .
C203 H20I 0.9500 .
C204 C205 1.386(16) .
C204 H20J 0.9500 .
C205 C206 1.363(16) .
C205 H20K 0.9500 .
C206 H20L 0.9500 .
C207 C208 1.451(18) .
C207 H20M 0.9500 .
C208 C209 1.354(18) .
C208 H20N 0.9500 .
C209 C210 1.357(19) .
C209 H20O 0.9500 .
C210 C211 1.420(18) .
C210 H21B 0.9500 .
C211 H21C 0.9500 .
C212 C213 1.406(17) .
C212 H21D 0.9500 .
C213 C214 1.312(19) .
C213 H21E 0.9500 .
C214 C215 1.396(18) .
C214 H21F 0.9500 .
C215 C216 1.385(18) .
C215 H21G 0.9500 .
C216 H21H 0.9500 .
N1S C5S 1.331(15) .
N1S C1S 1.370(16) .
C1S C2S 1.343(18) .
C1S H1SA 0.9500 .
C2S C3S 1.298(19) .
C2S H2SA 0.9500 .
C3S C4S 1.39(2) .
C3S H3SA 0.9500 .
C4S C5S 1.372(19) .
C4S H4SA 0.9500 .
C5S H5SA 0.9500 .
N2S C6S 1.35(2) .
N2S C10S 1.40(2) .
C6S C7S 1.35(2) .
C6S H6SA 0.9500 .
C7S C8S 1.35(2) .
C7S H7SA 0.9500 .
C8S C9S 1.36(2) .
C8S H8SA 0.9500 .
C9S C10S 1.41(2) .
C9S H9SA 0.9500 .
C10S H10F 0.9500 .
N3S C11S 1.3900 .
N3S C15S 1.3900 .
C11S C12S 1.3900 .
C11S H11I 0.9500 .
C12S C13S 1.3900 .
C12S H12G 0.9500 .
C13S C14S 1.3900 .
C13S H13G 0.9500 .
C14S C15S 1.3900 .
C14S H14G 0.9500 .
C15S H15G 0.9500 .
N4S C16S 1.3900 .
N4S C20S 1.3900 .
C16S C17S 1.3900 .
C16S H16H 0.9500 .
C17S C18S 1.3900 .
C17S H17E 0.9500 .
C18S C19S 1.3900 .
C18S H18J 0.9500 .
C19S C20S 1.3900 .
C19S H19L 0.9500 .
C20S H20P 0.9500 .
C23S C21S 1.332(17) 2_656
C23S C21S 1.332(17) .
C21S C22S 1.371(17) .
C21S H21I 0.9500 .
C22S N6S 1.422(16) .
C22S H22B 0.9500 .
N6S C22S 1.422(16) 2_656
O1S C41S 1.411(15) .
O1S H1S 0.8400 .
C41S H41A 0.9800 .
C41S H41B 0.9800 .
C41S H41C 0.9800 .
O2S C42S 1.38(2) .
O2S H2S 0.8403 .
C42S H42B 0.9800 .
C42S H42C 0.9800 .
C42S H42D 0.9800 .
N5S C26S 1.3900 .
N5S C30S 1.3900 .
C26S C27S 1.3900 .
C26S H26B 0.9500 .
C27S C28S 1.3900 .
C27S H27B 0.9500 .
C28S C29S 1.3900 .
C28S H28B 0.9500 .
C29S C30S 1.3900 .
C29S H29A 0.9500 .
C30S H30A 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.236 0.250 -0.014 9771.6 3673.8
2 0.736 0.750 -0.014 9771.6 3673.8
3 0.749 0.204 0.056 40.9 6.1
4 0.249 0.704 0.056 40.9 6.1
5 0.251 0.204 0.443 41.0 4.5
6 0.751 0.704 0.443 41.0 4.5
7 0.249 0.296 0.556 41.0 6.3
8 0.749 0.796 0.556 41.0 6.3
9 0.751 0.296 0.943 41.0 4.8
10 0.251 0.796 0.943 41.0 4.8
