#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106274.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_7106274
loop_
_publ_author_name
'Weigang Lu'
'Daqiang Yuan'
'Andrey A. Yakovenko'
'Hong-Cai Zhou'
_publ_section_title
;
 Surface functionalization of metal–organic polyhedron for
 homogeneous cyclopropanation catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              4968
_journal_paper_doi               10.1039/c1cc00030f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C164 H180 Cu4 N3 O28, C5 H11 N O'
_chemical_formula_sum            'C169 H191 Cu4 N4 O29'
_chemical_formula_weight         2996.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2237(9)
_cell_length_b                   28.9086(17)
_cell_length_c                   36.303(2)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.4258
_cell_measurement_theta_min      2.1531
_cell_volume                     15701.9(16)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            200441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.9308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.712
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1510
_refine_ls_number_reflns         27217
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+190.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2461
_reflns_number_gt                15871
_reflns_number_total             27217
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc00030f.txt
_cod_data_source_block           MOP4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        15701.8(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.53813(7) 1.22772(3) 0.36787(3) 0.0346(3) Uani 1 1 d . . .
Cu2 Cu -0.56170(7) 1.18712(3) 0.43001(3) 0.0357(3) Uani 1 1 d . . .
Cu3 Cu -0.49416(6) 1.32432(3) 0.13220(3) 0.0302(2) Uani 1 1 d . . .
Cu4 Cu -0.46720(7) 1.36463(3) 0.07053(3) 0.0320(3) Uani 1 1 d . . .
O1 O -0.5556(4) 1.16724(19) 0.34378(14) 0.0368(14) Uani 1 1 d . . .
O2 O -0.5782(4) 1.1332(2) 0.39672(15) 0.0407(14) Uani 1 1 d . . .
O3 O -0.5088(4) 1.27059(19) 0.09917(15) 0.0375(14) Uani 1 1 d . . .
O4 O -0.4966(4) 1.30534(17) 0.04537(14) 0.0354(13) Uani 1 1 d . . .
O7 O -0.4122(4) 1.2105(2) 0.38726(16) 0.0411(14) Uani 1 1 d . . .
O8 O -0.4343(4) 1.1750(2) 0.44001(16) 0.0450(15) Uani 1 1 d . . .
O11 O -0.3648(4) 1.31319(18) 0.14261(14) 0.0348(13) Uani 1 1 d . . .
O12 O -0.3441(4) 1.34136(19) 0.08678(15) 0.0391(14) Uani 1 1 d . . .
O13 O -0.6852(4) 1.2061(2) 0.41410(16) 0.0437(15) Uani 1 1 d . . .
O14 O -0.6673(4) 1.2376(2) 0.35973(15) 0.0417(14) Uani 1 1 d . . .
O17 O -0.6199(4) 1.34131(18) 0.11442(14) 0.0348(13) Uani 1 1 d . . .
O18 O -0.5945(4) 1.37999(18) 0.06376(14) 0.0345(13) Uani 1 1 d . . .
O19 O -0.5363(4) 1.24735(19) 0.45414(15) 0.0433(15) Uani 1 1 d . . .
O20 O -0.5215(4) 1.28209(19) 0.39998(16) 0.0424(15) Uani 1 1 d . . .
O23 O -0.4762(4) 1.38599(17) 0.15542(15) 0.0331(13) Uani 1 1 d . . .
O24 O -0.4424(4) 1.41793(18) 0.10363(16) 0.0380(14) Uani 1 1 d . . .
C1 C -0.5678(5) 1.1323(3) 0.3634(2) 0.039(2) Uani 1 1 d . . .
C2 C -0.5669(5) 1.0856(3) 0.3454(2) 0.0341(19) Uani 1 1 d . . .
C3 C -0.5747(6) 1.0467(3) 0.3671(2) 0.038(2) Uani 1 1 d . . .
H3A H -0.5848 1.0497 0.3920 0.046 Uiso 1 1 calc R . .
C4 C -0.5676(6) 1.0036(3) 0.3514(3) 0.046(2) Uani 1 1 d . . .
H4A H -0.5724 0.9768 0.3661 0.055 Uiso 1 1 calc R . .
C5 C -0.5538(6) 0.9983(3) 0.3157(2) 0.040(2) Uani 1 1 d . . .
H5A H -0.5486 0.9682 0.3057 0.048 Uiso 1 1 calc R . .
C6 C -0.5475(5) 1.0369(3) 0.2938(2) 0.037(2) Uani 1 1 d . . .
C7 C -0.5544(5) 1.0812(3) 0.3086(2) 0.0320(18) Uani 1 1 d . . .
H7A H -0.5505 1.1078 0.2937 0.038 Uiso 1 1 calc R . .
C8 C -0.5358(5) 1.0310(3) 0.2549(2) 0.0328(19) Uani 1 1 d . . .
C9 C -0.5285(5) 1.0224(3) 0.2239(2) 0.0349(19) Uani 1 1 d . . .
C10 C -0.5202(3) 1.0107(3) 0.1866(2) 0.0333(19) Uani 1 1 d D . .
C11 C -0.5150(3) 0.9649(3) 0.1755(2) 0.038(2) Uani 1 1 d D . .
H11A H -0.5156 0.9411 0.1936 0.046 Uiso 1 1 calc R . .
C12 C -0.5091(2) 0.9526(2) 0.1390(2) 0.048(2) Uani 1 1 d D . .
C13 C -0.5085(3) 0.9882(3) 0.1131(2) 0.045(2) Uani 1 1 d D . .
H13A H -0.5045 0.9807 0.0880 0.054 Uiso 1 1 calc R . .
C14 C -0.5136(4) 1.0346(3) 0.1231(2) 0.037(2) Uani 1 1 d D . .
C15 C -0.5193(3) 1.0453(3) 0.1596(2) 0.036(2) Uani 1 1 d D . .
H15A H -0.5228 1.0768 0.1666 0.043 Uiso 1 1 calc R . .
C16 C -0.5164(6) 1.0706(3) 0.0954(2) 0.039(2) Uani 1 1 d . . .
C17 C -0.5168(6) 1.1016(3) 0.0736(2) 0.041(2) Uani 1 1 d . . .
C18 C -0.5178(5) 1.1846(3) 0.0665(2) 0.036(2) Uani 1 1 d . . .
H18A H -0.5222 1.1872 0.0922 0.044 Uiso 1 1 calc R . .
C19 C -0.5158(6) 1.1414(3) 0.0505(2) 0.039(2) Uani 1 1 d . . .
C20 C -0.5099(7) 1.1377(3) 0.0120(2) 0.052(3) Uani 1 1 d . . .
H20A H -0.5079 1.1082 0.0007 0.062 Uiso 1 1 calc R . .
C21 C -0.5071(8) 1.1771(3) -0.0086(3) 0.058(3) Uani 1 1 d . . .
H21A H -0.5037 1.1746 -0.0344 0.070 Uiso 1 1 calc R . .
C22 C -0.5090(7) 1.2207(3) 0.0074(2) 0.048(2) Uani 1 1 d . . .
H22A H -0.5075 1.2476 -0.0076 0.057 Uiso 1 1 calc R . .
C23 C -0.5132(6) 1.2250(3) 0.0451(2) 0.037(2) Uani 1 1 d . . .
C24 C -0.5057(6) 1.2709(3) 0.0650(2) 0.038(2) Uani 1 1 d . . .
C25 C -0.5036(4) 0.9026(2) 0.1276(3) 0.074(4) Uani 1 1 d D . .
H25A H -0.4734 0.9002 0.1057 0.089 Uiso 1 1 calc R . .
H25B H -0.4688 0.8845 0.1484 0.089 Uiso 1 1 calc R . .
C38 C -0.3862(6) 1.1887(3) 0.4181(2) 0.0350(19) Uani 1 1 d . . .
C39 C -0.2878(5) 1.1789(3) 0.4275(2) 0.0356(19) Uani 1 1 d . . .
C40 C -0.2498(6) 1.1644(3) 0.4640(2) 0.039(2) Uani 1 1 d . . .
H40A H -0.2856 1.1614 0.4827 0.047 Uiso 1 1 calc R . .
C41 C -0.1599(6) 1.1545(3) 0.4721(2) 0.042(2) Uani 1 1 d . . .
H41A H -0.1333 1.1459 0.4969 0.050 Uiso 1 1 calc R . .
C42 C -0.1075(6) 1.1568(3) 0.4448(2) 0.041(2) Uani 1 1 d . . .
H42A H -0.0457 1.1494 0.4508 0.050 Uiso 1 1 calc R . .
C43 C -0.1453(6) 1.1698(3) 0.4088(2) 0.0345(19) Uani 1 1 d . . .
C44 C -0.2352(5) 1.1818(3) 0.4004(2) 0.0347(19) Uani 1 1 d . . .
H44A H -0.2607 1.1920 0.3759 0.042 Uiso 1 1 calc R . .
C45 C -0.0941(6) 1.1705(3) 0.3794(2) 0.037(2) Uani 1 1 d . . .
C46 C -0.0536(6) 1.1707(3) 0.3544(2) 0.036(2) Uani 1 1 d . . .
C47 C -0.0054(5) 1.1720(3) 0.3238(2) 0.0337(19) Uani 1 1 d . . .
C48 C 0.0782(5) 1.1513(3) 0.3270(2) 0.0354(19) Uani 1 1 d . . .
H48A H 0.1036 1.1361 0.3497 0.042 Uiso 1 1 calc R . .
C49 C 0.1244(5) 1.1523(3) 0.2983(2) 0.038(2) Uani 1 1 d . . .
C50 C 0.0881(6) 1.1748(3) 0.2647(2) 0.042(2) Uani 1 1 d . . .
H50A H 0.1203 1.1761 0.2447 0.051 Uiso 1 1 calc R . .
C51 C 0.0028(5) 1.1957(3) 0.2612(2) 0.0346(19) Uani 1 1 d . . .
C52 C -0.0428(5) 1.1943(3) 0.2902(2) 0.0328(19) Uani 1 1 d . . .
H52A H -0.1000 1.2083 0.2876 0.039 Uiso 1 1 calc R . .
C53 C -0.0348(6) 1.2193(3) 0.2272(2) 0.036(2) Uani 1 1 d . . .
C54 C -0.0683(6) 1.2392(3) 0.1990(2) 0.0354(19) Uani 1 1 d . . .
C55 C -0.1910(6) 1.2798(3) 0.1583(2) 0.035(2) Uani 1 1 d . . .
H55A H -0.2277 1.2751 0.1765 0.042 Uiso 1 1 calc R . .
C56 C -0.1034(5) 1.2639(2) 0.1652(2) 0.0296(18) Uani 1 1 d . . .
C57 C -0.0496(6) 1.2692(3) 0.1382(2) 0.0354(19) Uani 1 1 d . . .
H57A H 0.0096 1.2572 0.1425 0.043 Uiso 1 1 calc R . .
C58 C -0.0835(6) 1.2921(3) 0.1050(2) 0.036(2) Uani 1 1 d . . .
H58A H -0.0473 1.2962 0.0866 0.043 Uiso 1 1 calc R . .
C59 C -0.1700(6) 1.3089(3) 0.0987(2) 0.036(2) Uani 1 1 d . . .
H59A H -0.1919 1.3251 0.0762 0.043 Uiso 1 1 calc R . .
C60 C -0.2254(5) 1.3027(2) 0.1246(2) 0.0313(18) Uani 1 1 d . . .
C61 C -0.3188(6) 1.3200(3) 0.1178(2) 0.0331(19) Uani 1 1 d . . .
C62 C 0.2155(6) 1.1295(3) 0.3025(3) 0.051(2) Uani 1 1 d . . .
H62A H 0.2609 1.1526 0.2988 0.061 Uiso 1 1 calc R . .
H62B H 0.2328 1.1165 0.3281 0.061 Uiso 1 1 calc R . .
C75 C -0.7125(6) 1.2275(3) 0.3846(2) 0.0345(19) Uani 1 1 d . . .
C76 C -0.8081(6) 1.2447(3) 0.3783(2) 0.0354(19) Uani 1 1 d . . .
C77 C -0.8562(6) 1.2402(3) 0.4067(2) 0.038(2) Uani 1 1 d . . .
H77A H -0.8304 1.2249 0.4293 0.046 Uiso 1 1 calc R . .
C78 C -0.9422(6) 1.2577(3) 0.4024(2) 0.039(2) Uani 1 1 d . . .
H78A H -0.9750 1.2550 0.4222 0.047 Uiso 1 1 calc R . .
C79 C -0.9801(6) 1.2790(3) 0.3695(2) 0.036(2) Uani 1 1 d . . .
H79A H -1.0397 1.2903 0.3662 0.043 Uiso 1 1 calc R . .
C80 C -0.9306(6) 1.2842(3) 0.3408(2) 0.035(2) Uani 1 1 d . . .
C81 C -0.8454(5) 1.2664(3) 0.3452(2) 0.0325(19) Uani 1 1 d . . .
H81A H -0.8123 1.2690 0.3255 0.039 Uiso 1 1 calc R . .
C82 C -0.9696(6) 1.3066(3) 0.3065(2) 0.0351(19) Uani 1 1 d . . .
C83 C -1.0005(5) 1.3256(3) 0.2775(2) 0.0356(19) Uani 1 1 d . . .
C84 C -1.0362(6) 1.3487(3) 0.2431(2) 0.039(2) Uani 1 1 d . . .
C85 C -1.1240(6) 1.3649(3) 0.2375(2) 0.044(2) Uani 1 1 d . . .
H85A H -1.1584 1.3617 0.2567 0.052 Uiso 1 1 calc R . .
C86 C -1.1608(6) 1.3862(3) 0.2034(3) 0.047(2) Uani 1 1 d . . .
C87 C -1.1122(6) 1.3905(3) 0.1761(2) 0.043(2) Uani 1 1 d . . .
H87A H -1.1381 1.4050 0.1532 0.052 Uiso 1 1 calc R . .
C88 C -1.0237(6) 1.3738(3) 0.1808(2) 0.036(2) Uani 1 1 d . . .
C89 C -0.9871(5) 1.3527(3) 0.2150(2) 0.0348(19) Uani 1 1 d . . .
H89A H -0.9277 1.3411 0.2188 0.042 Uiso 1 1 calc R . .
C90 C -0.9734(6) 1.3790(3) 0.1520(3) 0.039(2) Uani 1 1 d . . .
C91 C -0.9317(6) 1.3837(3) 0.1271(2) 0.037(2) Uani 1 1 d . . .
C92 C -0.7914(5) 1.3728(3) 0.1040(2) 0.036(2) Uani 1 1 d . . .
H92A H -0.7687 1.3544 0.1253 0.043 Uiso 1 1 calc R . .
C93 C -0.8802(5) 1.3905(3) 0.0990(2) 0.0343(19) Uani 1 1 d . . .
C94 C -0.9098(6) 1.4172(3) 0.0676(2) 0.046(2) Uani 1 1 d . . .
H94A H -0.9686 1.4297 0.0638 0.055 Uiso 1 1 calc R . .
C95 C -0.8565(6) 1.4262(3) 0.0418(2) 0.049(2) Uani 1 1 d . . .
H95A H -0.8792 1.4444 0.0204 0.059 Uiso 1 1 calc R . .
C96 C -0.7712(6) 1.4094(3) 0.0466(2) 0.040(2) Uani 1 1 d . . .
H96A H -0.7345 1.4160 0.0288 0.049 Uiso 1 1 calc R . .
C97 C -0.7389(5) 1.3825(2) 0.0781(2) 0.0277(17) Uani 1 1 d . . .
C98 C -0.6423(5) 1.3666(3) 0.0858(2) 0.0302(18) Uani 1 1 d . . .
C99 C -1.2556(6) 1.4031(4) 0.1977(3) 0.060(3) Uani 1 1 d . . .
H99A H -1.2720 1.4178 0.1727 0.072 Uiso 1 1 calc R . .
H99B H -1.2966 1.3768 0.1989 0.072 Uiso 1 1 calc R . .
C112 C -0.5248(6) 1.2829(3) 0.4347(2) 0.039(2) Uani 1 1 d . . .
C113 C -0.5118(6) 1.3287(3) 0.4540(2) 0.042(2) Uani 1 1 d . . .
C114 C -0.5104(8) 1.3320(3) 0.4918(3) 0.063(3) Uani 1 1 d . . .
H11B H -0.5172 1.3050 0.5060 0.076 Uiso 1 1 calc R . .
C115 C -0.4993(9) 1.3744(4) 0.5091(3) 0.076(4) Uani 1 1 d . . .
H11C H -0.4972 1.3767 0.5354 0.091 Uiso 1 1 calc R . .
C116 C -0.4911(9) 1.4142(4) 0.4883(3) 0.074(4) Uani 1 1 d . . .
H11D H -0.4852 1.4437 0.5002 0.089 Uiso 1 1 calc R . .
C117 C -0.4914(7) 1.4107(3) 0.4500(3) 0.055(3) Uani 1 1 d . . .
C118 C -0.5014(6) 1.3676(3) 0.4332(2) 0.042(2) Uani 1 1 d . . .
H11E H -0.5011 1.3648 0.4072 0.050 Uiso 1 1 calc R . .
C119 C -0.4866(7) 1.4504(3) 0.4272(3) 0.052(2) Uani 1 1 d . . .
C120 C -0.4837(6) 1.4811(3) 0.4057(3) 0.051(3) Uani 1 1 d . . .
C121 C -0.4836(3) 1.5190(3) 0.3790(3) 0.045(2) Uani 1 1 d D . .
C122 C -0.4873(3) 1.5645(3) 0.3897(3) 0.045(2) Uani 1 1 d D . .
H12A H -0.4900 1.5720 0.4149 0.054 Uiso 1 1 calc R . .
C123 C -0.4870(2) 1.5995(2) 0.3636(3) 0.049(2) Uani 1 1 d D D .
C124 C -0.4829(3) 1.5884(3) 0.3265(3) 0.048(2) Uani 1 1 d D . .
H12B H -0.4827 1.6125 0.3087 0.058 Uiso 1 1 calc R . .
C125 C -0.4792(4) 1.5427(3) 0.3154(3) 0.043(2) Uani 1 1 d D . .
C126 C -0.4795(3) 1.5077(3) 0.3415(3) 0.046(2) Uani 1 1 d D . .
H12C H -0.4769 1.4763 0.3341 0.055 Uiso 1 1 calc R . .
C127 C -0.4719(5) 1.5314(3) 0.2778(3) 0.042(2) Uani 1 1 d . . .
C128 C -0.4647(6) 1.5228(3) 0.2461(3) 0.043(2) Uani 1 1 d . . .
C129 C -0.4611(5) 1.4724(3) 0.1918(2) 0.034(2) Uani 1 1 d . . .
H12D H -0.4733 1.4461 0.2057 0.041 Uiso 1 1 calc R . .
C130 C -0.4553(5) 1.5153(3) 0.2084(2) 0.038(2) Uani 1 1 d . . .
C131 C -0.4392(6) 1.5537(3) 0.1868(3) 0.049(2) Uani 1 1 d . . .
H13B H -0.4361 1.5836 0.1977 0.059 Uiso 1 1 calc R . .
C132 C -0.4278(6) 1.5488(3) 0.1501(3) 0.049(2) Uani 1 1 d . . .
H13C H -0.4170 1.5751 0.1359 0.059 Uiso 1 1 calc R . .
C133 C -0.4323(6) 1.5049(3) 0.1340(3) 0.042(2) Uani 1 1 d . . .
H13D H -0.4238 1.5012 0.1089 0.051 Uiso 1 1 calc R . .
C134 C -0.4493(5) 1.4666(3) 0.1547(2) 0.0340(19) Uani 1 1 d . . .
C135 C -0.4573(5) 1.4200(2) 0.1365(2) 0.0306(18) Uani 1 1 d . . .
C136 C -0.4910(3) 1.64949(18) 0.3751(3) 0.063(3) Uani 1 1 d D . .
H13E H -0.4522 1.6543 0.3999 0.076 Uiso 1 1 calc R A 1
H13F H -0.4691 1.6696 0.3567 0.076 Uiso 1 1 calc R A 1
O5 O -0.6025(5) 0.9023(3) 0.05929(18) 0.1100(15) Uani 1 1 d D . .
O6 O -0.5933(4) 0.8846(3) 0.11803(17) 0.1100(15) Uani 1 1 d D . .
C26 C -0.6406(3) 0.88663(18) 0.08282(16) 0.1100(15) Uani 1 1 d D C .
C27 C -0.7349(4) 0.8695(3) 0.0758(2) 0.1100(15) Uani 1 1 d D . .
H27A H -0.7386 0.8400 0.0618 0.132 Uiso 0.65 1 calc PR B 1
H27B H -0.7740 0.8923 0.0604 0.132 Uiso 0.65 1 calc PR B 1
H27C H -0.7402 0.8441 0.0923 0.132 Uiso 0.35 1 d PR B 2
H27D H -0.7515 0.8587 0.0505 0.132 Uiso 0.35 1 d PR B 2
C28 C -0.7667(5) 0.8622(3) 0.1124(3) 0.1100(15) Uani 0.65 1 d PD C 1
H28A H -0.8230 0.8442 0.1079 0.132 Uiso 0.65 1 calc PR C 1
H28B H -0.7214 0.8445 0.1299 0.132 Uiso 0.65 1 calc PR C 1
C29 C -0.7822(10) 0.9084(4) 0.1296(3) 0.1100(15) Uani 0.65 1 d PD C 1
H29A H -0.8083 0.9304 0.1096 0.132 Uiso 0.65 1 calc PR C 1
H29B H -0.7245 0.9212 0.1426 0.132 Uiso 0.65 1 calc PR C 1
C30 C -0.8448(8) 0.9026(5) 0.1570(3) 0.1100(15) Uani 0.65 1 d PD C 1
H30A H -0.8560 0.9330 0.1678 0.132 Uiso 0.65 1 calc PR C 1
H30B H -0.9027 0.8901 0.1438 0.132 Uiso 0.65 1 calc PR C 1
C31 C -0.8042(11) 0.8699(4) 0.1879(3) 0.1100(15) Uani 0.65 1 d PD C 1
H31A H -0.7843 0.8413 0.1770 0.132 Uiso 0.65 1 calc PR C 1
H31B H -0.8496 0.8615 0.2031 0.132 Uiso 0.65 1 calc PR C 1
C32 C -0.7256(8) 0.8928(5) 0.2126(3) 0.1100(15) Uani 0.65 1 d PD C 1
H32A H -0.6966 0.8707 0.2319 0.132 Uiso 0.65 1 calc PR C 1
H32B H -0.6811 0.9022 0.1973 0.132 Uiso 0.65 1 calc PR C 1
C33 C -0.7567(12) 0.9348(4) 0.2314(2) 0.1100(15) Uani 0.65 1 d PD C 1
H33A H -0.8146 0.9456 0.2168 0.132 Uiso 0.65 1 calc PR C 1
H33B H -0.7127 0.9601 0.2320 0.132 Uiso 0.65 1 calc PR C 1
C34 C -0.7673(18) 0.9227(3) 0.2708(4) 0.1100(15) Uani 0.65 1 d PD C 1
H34A H -0.7108 0.9095 0.2847 0.132 Uiso 0.65 1 calc PR C 1
H34B H -0.8150 0.8993 0.2700 0.132 Uiso 0.65 1 calc PR C 1
C35 C -0.7910(16) 0.9657(4) 0.2906(3) 0.1100(15) Uani 0.65 1 d PD C 1
H35A H -0.7440 0.9894 0.2908 0.132 Uiso 0.65 1 calc PR C 1
H35B H -0.8482 0.9785 0.2770 0.132 Uiso 0.65 1 calc PR C 1
C36 C -0.7993(17) 0.9538(4) 0.3303(3) 0.1100(15) Uani 0.65 1 d PD C 1
H36A H -0.7449 0.9374 0.3428 0.132 Uiso 0.65 1 calc PR C 1
H36B H -0.8513 0.9332 0.3301 0.132 Uiso 0.65 1 calc PR C 1
C37 C -0.8114(19) 0.9976(5) 0.3515(4) 0.1100(15) Uani 0.65 1 d PD C 1
H37A H -0.8118 0.9900 0.3778 0.165 Uiso 0.65 1 calc PR C 1
H37B H -0.8683 1.0122 0.3404 0.165 Uiso 0.65 1 calc PR C 1
H37C H -0.7621 1.0189 0.3501 0.165 Uiso 0.65 1 calc PR C 1
C28' C -0.7976(4) 0.9072(5) 0.0837(4) 0.1100(15) Uani 0.35 1 d PD C 2
H28C H -0.7693 0.9378 0.0822 0.132 Uiso 0.35 1 calc PR C 2
H28D H -0.8533 0.9062 0.0647 0.132 Uiso 0.35 1 calc PR C 2
C29' C -0.8195(14) 0.9005(6) 0.1223(6) 0.1100(15) Uani 0.35 1 d PD C 2
H29C H -0.7939 0.8708 0.1330 0.132 Uiso 0.35 1 calc PR C 2
H29D H -0.8851 0.8992 0.1205 0.132 Uiso 0.35 1 calc PR C 2
C30' C -0.781(2) 0.9400(7) 0.1474(4) 0.1100(15) Uani 0.35 1 d PD C 2
H30C H -0.7160 0.9421 0.1482 0.132 Uiso 0.35 1 calc PR C 2
H30D H -0.8090 0.9694 0.1374 0.132 Uiso 0.35 1 calc PR C 2
C31' C -0.7991(18) 0.9320(8) 0.1865(4) 0.1100(15) Uani 0.35 1 d PD C 2
H31C H -0.8639 0.9273 0.1855 0.132 Uiso 0.35 1 calc PR C 2
H31D H -0.7803 0.9595 0.2023 0.132 Uiso 0.35 1 calc PR C 2
C32' C -0.748(2) 0.8900(8) 0.2035(5) 0.1100(15) Uani 0.35 1 d PD C 2
H32C H -0.6854 0.8919 0.1999 0.132 Uiso 0.35 1 calc PR C 2
H32D H -0.7752 0.8617 0.1908 0.132 Uiso 0.35 1 calc PR C 2
C33' C -0.751(2) 0.8876(6) 0.2448(5) 0.1100(15) Uani 0.35 1 d PD C 2
H33C H -0.7955 0.8642 0.2492 0.132 Uiso 0.35 1 calc PR C 2
H33D H -0.6918 0.8781 0.2589 0.132 Uiso 0.35 1 calc PR C 2
C34' C -0.776(3) 0.9343(6) 0.2584(5) 0.1100(15) Uani 0.35 1 d PD C 2
H34C H -0.7286 0.9570 0.2562 0.132 Uiso 0.35 1 calc PR C 2
H34D H -0.8324 0.9450 0.2428 0.132 Uiso 0.35 1 calc PR C 2
C35' C -0.787(3) 0.9308(6) 0.2988(6) 0.1100(15) Uani 0.35 1 d PD C 2
H35C H -0.7340 0.9153 0.3138 0.132 Uiso 0.35 1 calc PR C 2
H35D H -0.8403 0.9121 0.3006 0.132 Uiso 0.35 1 calc PR C 2
C36' C -0.797(3) 0.9786(7) 0.3143(6) 0.1100(15) Uani 0.35 1 d PD C 2
H36C H -0.8540 0.9924 0.3018 0.132 Uiso 0.35 1 calc PR C 2
H36D H -0.7474 0.9987 0.3094 0.132 Uiso 0.35 1 calc PR C 2
C37' C -0.795(4) 0.9757(10) 0.3560(6) 0.1100(15) Uani 0.35 1 d PD C 2
H37D H -0.7335 0.9805 0.3695 0.165 Uiso 0.35 1 calc PR C 2
H37E H -0.8157 0.9451 0.3622 0.165 Uiso 0.35 1 calc PR C 2
H37F H -0.8339 0.9996 0.3634 0.165 Uiso 0.35 1 calc PR C 2
O9 O 0.2114(4) 1.0926(2) 0.2747(2) 0.0558(18) Uani 1 1 d . . .
O10 O 0.2756(5) 1.1403(3) 0.2390(2) 0.070(2) Uani 1 1 d . . .
C63 C 0.2420(6) 1.1028(4) 0.2434(3) 0.059(3) Uani 1 1 d . . .
C64 C 0.2330(10) 1.0626(4) 0.21294(18) 0.1052(15) Uani 1 1 d D . .
H64A H 0.2782 1.0384 0.2215 0.126 Uiso 1 1 calc R . .
H64B H 0.1731 1.0482 0.2104 0.126 Uiso 1 1 calc R . .
C65 C 0.2458(10) 1.0807(3) 0.17529(18) 0.1052(15) Uani 1 1 d D . .
H65A H 0.3064 1.0941 0.1775 0.126 Uiso 1 1 calc R . .
H65B H 0.2016 1.1054 0.1668 0.126 Uiso 1 1 calc R . .
C66 C 0.2341(10) 1.0419(2) 0.14700(17) 0.1052(15) Uani 1 1 d D . .
H66A H 0.1754 1.0268 0.1463 0.126 Uiso 1 1 calc R . .
H66B H 0.2814 1.0184 0.1544 0.126 Uiso 1 1 calc R . .
C67 C 0.2392(10) 1.0608(2) 0.10867(17) 0.1052(15) Uani 1 1 d D . .
H67A H 0.1900 1.0831 0.1008 0.126 Uiso 1 1 calc R . .
H67B H 0.2966 1.0773 0.1096 0.126 Uiso 1 1 calc R . .
C68 C 0.2322(10) 1.0217(2) 0.08073(17) 0.1052(15) Uani 1 1 d D . .
H68A H 0.1735 1.0062 0.0788 0.126 Uiso 1 1 calc R . .
H68B H 0.2795 0.9986 0.0893 0.126 Uiso 1 1 calc R . .
C69 C 0.2421(10) 1.0403(2) 0.04283(18) 0.1052(15) Uani 1 1 d D . .
H69A H 0.1953 1.0637 0.0344 0.126 Uiso 1 1 calc R . .
H69B H 0.3012 1.0553 0.0447 0.126 Uiso 1 1 calc R . .
C70 C 0.2336(9) 1.0012(3) 0.01479(19) 0.1052(15) Uani 1 1 d D . .
H70A H 0.2756 0.9761 0.0246 0.126 Uiso 1 1 calc R . .
H70B H 0.1721 0.9885 0.0108 0.126 Uiso 1 1 calc R . .
C71 C 0.2541(10) 1.0186(2) -0.02190(19) 0.1052(15) Uani 1 1 d D . .
H71A H 0.3139 1.0334 -0.0176 0.126 Uiso 1 1 calc R . .
H71B H 0.2094 1.0421 -0.0327 0.126 Uiso 1 1 calc R . .
C72 C 0.2522(9) 0.9788(3) -0.04898(18) 0.1052(15) Uani 1 1 d D . .
H72A H 0.2974 0.9555 -0.0383 0.126 Uiso 1 1 calc R . .
H72B H 0.1927 0.9639 -0.0531 0.126 Uiso 1 1 calc R . .
C73 C 0.2718(7) 0.9963(3) -0.08582(18) 0.1052(15) Uani 1 1 d D . .
H73A H 0.2670 0.9705 -0.1040 0.126 Uiso 1 1 calc R . .
H73B H 0.3334 1.0086 -0.0821 0.126 Uiso 1 1 calc R . .
C74 C 0.2061(8) 1.0339(4) -0.1010(3) 0.1052(15) Uani 1 1 d D . .
H74A H 0.1585 1.0209 -0.1200 0.158 Uiso 1 1 calc R . .
H74B H 0.2372 1.0584 -0.1122 0.158 Uiso 1 1 calc R . .
H74C H 0.1801 1.0469 -0.0805 0.158 Uiso 1 1 calc R . .
O15 O -1.2637(6) 1.4360(4) 0.2263(3) 0.087(3) Uani 1 1 d . . .
O16 O -1.2080(6) 1.4875(3) 0.1902(3) 0.090(3) Uani 1 1 d . . .
C100 C -1.2335(8) 1.4754(6) 0.2194(4) 0.082(4) Uani 1 1 d . . .
C101 C -1.2280(9) 1.5083(3) 0.2499(3) 0.1017(14) Uani 1 1 d D . .
H10A H -1.2348 1.4972 0.2738 0.122 Uiso 1 1 calc R . .
C102 C -1.2122(10) 1.5594(3) 0.2455(2) 0.1017(14) Uani 1 1 d D . .
H10B H -1.1552 1.5642 0.2366 0.122 Uiso 1 1 calc R . .
H10C H -1.2611 1.5727 0.2266 0.122 Uiso 1 1 calc R . .
C103 C -1.2086(10) 1.5835(3) 0.28263(17) 0.1017(14) Uani 1 1 d D . .
H10D H -1.2621 1.5754 0.2931 0.122 Uiso 1 1 calc R . .
H10E H -1.1551 1.5732 0.3005 0.122 Uiso 1 1 calc R . .
C104 C -1.2048(6) 1.6352(2) 0.27732(16) 0.1017(14) Uani 1 1 d D . .
H10F H -1.2657 1.6473 0.2679 0.122 Uiso 1 1 calc R . .
H10G H -1.1672 1.6425 0.2585 0.122 Uiso 1 1 calc R . .
C105 C -1.1662(6) 1.6581(3) 0.3141(2) 0.1017(14) Uani 1 1 d D . .
H10H H -1.1118 1.6414 0.3263 0.122 Uiso 1 1 calc R . .
H10I H -1.1493 1.6904 0.3096 0.122 Uiso 1 1 calc R . .
C106 C -1.2343(5) 1.6578(5) 0.3395(2) 0.1017(14) Uani 1 1 d D . .
H10J H -1.2540 1.6256 0.3428 0.122 Uiso 1 1 calc R . .
H10K H -1.2873 1.6761 0.3281 0.122 Uiso 1 1 calc R . .
C107 C -1.1938(5) 1.6781(5) 0.3772(2) 0.1017(14) Uani 1 1 d D . .
H10L H -1.1415 1.6594 0.3889 0.122 Uiso 1 1 calc R . .
H10M H -1.1732 1.7100 0.3738 0.122 Uiso 1 1 calc R . .
C108 C -1.2624(6) 1.6785(5) 0.4024(2) 0.1017(14) Uani 1 1 d D . .
H10N H -1.2813 1.6465 0.4065 0.122 Uiso 1 1 calc R . .
H10O H -1.3158 1.6961 0.3902 0.122 Uiso 1 1 calc R . .
C109 C -1.2231(7) 1.7006(5) 0.4395(2) 0.1017(14) Uani 1 1 d D . .
H10P H -1.1698 1.6828 0.4514 0.122 Uiso 1 1 calc R . .
H10Q H -1.2036 1.7324 0.4350 0.122 Uiso 1 1 calc R . .
C110 C -1.2877(8) 1.7021(5) 0.4650(2) 0.1017(14) Uani 1 1 d D . .
H11F H -1.2975 1.6703 0.4736 0.122 Uiso 1 1 calc R . .
H11G H -1.3455 1.7139 0.4513 0.122 Uiso 1 1 calc R . .
C111 C -1.2557(8) 1.7325(5) 0.4986(2) 0.1017(14) Uani 1 1 d D . .
H11H H -1.3002 1.7325 0.5150 0.153 Uiso 1 1 calc R . .
H11I H -1.2473 1.7641 0.4902 0.153 Uiso 1 1 calc R . .
H11J H -1.1988 1.7206 0.5125 0.153 Uiso 1 1 calc R . .
O21 O -0.5819(3) 1.6615(2) 0.3771(3) 0.143(3) Uani 0.50 1 d PD D 1
O22 O -0.5334(6) 1.7122(6) 0.4203(5) 0.143(3) Uani 0.50 1 d PD D 1
C137 C -0.5979(5) 1.6947(3) 0.4011(3) 0.143(3) Uani 0.50 1 d PD D 1
C138 C -0.6930(5) 1.7070(7) 0.4020(6) 0.143(3) Uani 0.50 1 d PD D 1
H13G H -0.7227 1.6806 0.4120 0.172 Uiso 0.50 1 calc PR D 1
H13H H -0.7252 1.7133 0.3762 0.172 Uiso 0.50 1 calc PR D 1
C139 C -0.6971(9) 1.7491(4) 0.4263(4) 0.143(3) Uani 0.50 1 d PD D 1
H13I H -0.6360 1.7580 0.4386 0.172 Uiso 0.50 1 calc PR D 1
H13J H -0.7238 1.7753 0.4105 0.172 Uiso 0.50 1 calc PR D 1
C140 C -0.7529(9) 1.7385(8) 0.4556(4) 0.143(3) Uani 0.50 1 d PD D 1
H14A H -0.8123 1.7269 0.4433 0.172 Uiso 0.50 1 calc PR D 1
H14B H -0.7617 1.7671 0.4694 0.172 Uiso 0.50 1 calc PR D 1
C141 C -0.7065(16) 1.7026(7) 0.4825(6) 0.143(3) Uani 0.50 1 d PD D 1
H14C H -0.6410 1.7049 0.4841 0.172 Uiso 0.50 1 calc PR D 1
H14D H -0.7257 1.6713 0.4733 0.172 Uiso 0.50 1 calc PR D 1
C142 C -0.729(2) 1.7100(5) 0.5208(4) 0.143(3) Uani 0.50 1 d PD D 1
H14E H -0.6828 1.7293 0.5362 0.172 Uiso 0.50 1 calc PR D 1
H14F H -0.7872 1.7265 0.5183 0.172 Uiso 0.50 1 calc PR D 1
C143 C -0.736(2) 1.6639(4) 0.5398(5) 0.143(3) Uani 0.50 1 d PD D 1
H14G H -0.7812 1.6444 0.5241 0.172 Uiso 0.50 1 calc PR D 1
H14H H -0.6773 1.6478 0.5428 0.172 Uiso 0.50 1 calc PR D 1
C144 C -0.7606(18) 1.6713(6) 0.5777(6) 0.143(3) Uani 0.50 1 d PD D 1
H14I H -0.8258 1.6763 0.5747 0.172 Uiso 0.50 1 calc PR D 1
H14J H -0.7299 1.6992 0.5897 0.172 Uiso 0.50 1 calc PR D 1
C145 C -0.7337(17) 1.6296(6) 0.6022(6) 0.143(3) Uani 0.50 1 d PD D 1
H14K H -0.7612 1.6014 0.5895 0.172 Uiso 0.50 1 calc PR D 1
H14L H -0.6679 1.6258 0.6065 0.172 Uiso 0.50 1 calc PR D 1
C146 C -0.7640(19) 1.6356(5) 0.6392(5) 0.143(3) Uani 0.50 1 d PD D 1
H14M H -0.7197 1.6544 0.6563 0.172 Uiso 0.50 1 calc PR D 1
H14N H -0.8219 1.6522 0.6353 0.172 Uiso 0.50 1 calc PR D 1
C147 C -0.7740(15) 1.5889(6) 0.6566(7) 0.143(3) Uani 0.50 1 d PD D 1
H14O H -0.7723 1.5924 0.6838 0.172 Uiso 0.50 1 calc PR D 1
H14P H -0.8323 1.5752 0.6452 0.172 Uiso 0.50 1 calc PR D 1
C148 C -0.6993(18) 1.5574(7) 0.6501(11) 0.143(3) Uani 0.50 1 d PD . 1
H14Q H -0.7246 1.5290 0.6376 0.215 Uiso 0.50 1 calc PR . 1
H14R H -0.6616 1.5495 0.6742 0.215 Uiso 0.50 1 calc PR . 1
H14S H -0.6631 1.5731 0.6342 0.215 Uiso 0.50 1 calc PR . 1
O221 O -0.5729(5) 1.6577(3) 0.3886(3) 0.143(3) Uani 0.50 1 d PD D 2
O222 O -0.6283(8) 1.6916(6) 0.3361(4) 0.143(3) Uani 0.50 1 d PD D 2
C237 C -0.6411(4) 1.6795(3) 0.3664(4) 0.143(3) Uani 0.50 1 d PD D 2
C238 C -0.7257(5) 1.6870(4) 0.3810(7) 0.143(3) Uani 0.50 1 d PD D 2
H23A H -0.7261 1.6667 0.4030 0.172 Uiso 0.50 1 calc PR D 2
H23B H -0.7775 1.6786 0.3614 0.172 Uiso 0.50 1 calc PR D 2
C239 C -0.7336(11) 1.7369(4) 0.3923(7) 0.143(3) Uani 0.50 1 d PD D 2
H23C H -0.7335 1.7572 0.3703 0.172 Uiso 0.50 1 calc PR D 2
H23D H -0.6819 1.7453 0.4119 0.172 Uiso 0.50 1 calc PR D 2
C240 C -0.8193(11) 1.7437(6) 0.4070(5) 0.143(3) Uani 0.50 1 d PD D 2
H24A H -0.8704 1.7455 0.3857 0.172 Uiso 0.50 1 calc PR D 2
H24B H -0.8165 1.7730 0.4212 0.172 Uiso 0.50 1 calc PR D 2
C241 C -0.8327(11) 1.7037(7) 0.4322(6) 0.143(3) Uani 0.50 1 d PD D 2
H24C H -0.8756 1.7127 0.4484 0.172 Uiso 0.50 1 calc PR D 2
H24D H -0.8578 1.6769 0.4168 0.172 Uiso 0.50 1 calc PR D 2
C242 C -0.7444(13) 1.6905(7) 0.4562(4) 0.143(3) Uani 0.50 1 d PD D 2
H24E H -0.7402 1.6565 0.4586 0.172 Uiso 0.50 1 calc PR D 2
H24F H -0.6947 1.7014 0.4442 0.172 Uiso 0.50 1 calc PR D 2
C243 C -0.7367(18) 1.7121(6) 0.4945(5) 0.143(3) Uani 0.50 1 d PD D 2
H24G H -0.6774 1.7269 0.5019 0.172 Uiso 0.50 1 calc PR D 2
H24H H -0.7830 1.7363 0.4939 0.172 Uiso 0.50 1 calc PR D 2
C244 C -0.749(2) 1.6754(5) 0.5228(4) 0.143(3) Uani 0.50 1 d PD D 2
H24I H -0.8000 1.6554 0.5125 0.172 Uiso 0.50 1 calc PR D 2
H24J H -0.6944 1.6557 0.5281 0.172 Uiso 0.50 1 calc PR D 2
C245 C -0.7642(16) 1.6979(6) 0.5585(5) 0.143(3) Uani 0.50 1 d PD D 2
H24K H -0.7426 1.7303 0.5596 0.172 Uiso 0.50 1 calc PR D 2
H24L H -0.8290 1.6984 0.5591 0.172 Uiso 0.50 1 calc PR D 2
C246 C -0.7152(15) 1.6714(7) 0.5920(4) 0.143(3) Uani 0.50 1 d PD D 2
H24M H -0.7097 1.6908 0.6148 0.172 Uiso 0.50 1 calc PR D 2
H24N H -0.6543 1.6636 0.5880 0.172 Uiso 0.50 1 calc PR D 2
C247 C -0.7656(17) 1.6276(8) 0.5971(8) 0.143(3) Uani 0.50 1 d PD D 2
H24O H -0.7662 1.6070 0.5753 0.172 Uiso 0.50 1 calc PR D 2
H24P H -0.8282 1.6352 0.5986 0.172 Uiso 0.50 1 calc PR D 2
C248 C -0.721(2) 1.6033(8) 0.6325(7) 0.143(3) Uani 0.50 1 d PD D 2
H24Q H -0.7657 1.5847 0.6423 0.215 Uiso 0.50 1 calc PR D 2
H24R H -0.6958 1.6264 0.6513 0.215 Uiso 0.50 1 calc PR D 2
H24S H -0.6737 1.5831 0.6270 0.215 Uiso 0.50 1 calc PR D 2
O25 O -0.5090(5) 1.2665(3) 0.3209(2) 0.0718(11) Uani 1 1 d . . .
N1 N -0.4036(6) 1.2996(3) 0.2908(3) 0.0718(11) Uani 1 1 d . . .
C149 C -0.4286(8) 1.2711(4) 0.3161(3) 0.0718(11) Uani 1 1 d . . .
H14T H -0.3837 1.2533 0.3313 0.086 Uiso 1 1 calc R . .
C150 C -0.3106(8) 1.2996(4) 0.2849(3) 0.0718(11) Uani 1 1 d . . .
H15B H -0.2714 1.2867 0.3074 0.086 Uiso 1 1 calc R . .
H15C H -0.2915 1.3319 0.2817 0.086 Uiso 1 1 calc R . .
C151 C -0.2992(8) 1.2716(4) 0.2509(3) 0.0718(11) Uani 1 1 d . . .
H15D H -0.2367 1.2729 0.2478 0.108 Uiso 1 1 calc R . .
H15E H -0.3377 1.2843 0.2286 0.108 Uiso 1 1 calc R . .
H15F H -0.3160 1.2394 0.2544 0.108 Uiso 1 1 calc R . .
C152 C -0.4668(8) 1.3298(4) 0.2674(3) 0.0718(11) Uani 1 1 d . . .
H15G H -0.5283 1.3183 0.2668 0.086 Uiso 1 1 calc R . .
H15H H -0.4552 1.3293 0.2414 0.086 Uiso 1 1 calc R . .
C153 C -0.4594(8) 1.3798(4) 0.2821(3) 0.0718(11) Uani 1 1 d . . .
H15I H -0.5027 1.3993 0.2658 0.108 Uiso 1 1 calc R . .
H15J H -0.3988 1.3914 0.2823 0.108 Uiso 1 1 calc R . .
H15K H -0.4718 1.3804 0.3077 0.108 Uiso 1 1 calc R . .
O26 O -0.5856(4) 1.1498(2) 0.47886(15) 0.0424(14) Uani 1 1 d . . .
H26A H -0.6172 1.1253 0.4767 0.051 Uiso 1 1 d R . .
C164 C -0.5482(9) 1.1679(4) 0.5140(3) 0.076(4) Uani 1 1 d . . .
H16K H -0.5643 1.1482 0.5337 0.114 Uiso 1 1 calc R . .
H16L H -0.5710 1.1992 0.5164 0.114 Uiso 1 1 calc R . .
H16M H -0.4830 1.1689 0.5166 0.114 Uiso 1 1 calc R . .
O27 O -0.5237(5) 1.2871(2) 0.17978(19) 0.0582(9) Uani 1 1 d . . .
N2 N -0.6290(6) 1.2546(3) 0.2083(2) 0.0582(9) Uani 1 1 d . . .
C154 C -0.6001(7) 1.2855(4) 0.1871(3) 0.0582(9) Uani 1 1 d . . .
H15L H -0.6412 1.3087 0.1764 0.070 Uiso 1 1 calc R . .
C155 C -0.5657(7) 1.2164(3) 0.2250(3) 0.0582(9) Uani 1 1 d . . .
H15M H -0.5053 1.2296 0.2333 0.070 Uiso 1 1 calc R . .
H15N H -0.5860 1.2036 0.2473 0.070 Uiso 1 1 calc R . .
C156 C -0.5608(7) 1.1793(3) 0.1984(3) 0.0582(9) Uani 1 1 d . . .
H15O H -0.5184 1.1557 0.2102 0.087 Uiso 1 1 calc R . .
H15P H -0.5405 1.1918 0.1763 0.087 Uiso 1 1 calc R . .
H15Q H -0.6200 1.1653 0.1908 0.087 Uiso 1 1 calc R . .
C157 C -0.7192(7) 1.2543(4) 0.2159(3) 0.0582(9) Uani 1 1 d . . .
H15R H -0.7455 1.2234 0.2091 0.070 Uiso 1 1 calc R . .
H15S H -0.7549 1.2772 0.1991 0.070 Uiso 1 1 calc R . .
C158 C -0.7295(7) 1.2644(4) 0.2543(3) 0.0582(9) Uani 1 1 d . . .
H15T H -0.7932 1.2643 0.2557 0.087 Uiso 1 1 calc R . .
H15U H -0.7041 1.2949 0.2616 0.087 Uiso 1 1 calc R . .
H15V H -0.6983 1.2408 0.2712 0.087 Uiso 1 1 calc R . .
O28 O -0.4449(5) 1.4011(3) 0.0214(2) 0.0787(12) Uani 1 1 d . . .
N3 N -0.3704(7) 1.4147(4) -0.0240(3) 0.0787(12) Uani 1 1 d . . .
C159 C -0.3862(8) 1.3907(5) 0.0061(3) 0.0787(12) Uani 1 1 d . . .
H15W H -0.3493 1.3650 0.0149 0.094 Uiso 1 1 calc R . .
C160 C -0.2932(8) 1.4055(4) -0.0377(3) 0.0787(12) Uani 1 1 d . . .
H16A H -0.2560 1.3831 -0.0210 0.094 Uiso 1 1 calc R . .
H16B H -0.2583 1.4344 -0.0379 0.094 Uiso 1 1 calc R . .
C161 C -0.3142(8) 1.3865(4) -0.0758(3) 0.0787(12) Uani 1 1 d . . .
H16C H -0.2586 1.3800 -0.0848 0.118 Uiso 1 1 calc R . .
H16D H -0.3497 1.4091 -0.0925 0.118 Uiso 1 1 calc R . .
H16E H -0.3485 1.3579 -0.0756 0.118 Uiso 1 1 calc R . .
C162 C -0.4287(8) 1.4531(4) -0.0381(3) 0.0787(12) Uani 1 1 d . . .
H16F H -0.4886 1.4478 -0.0320 0.094 Uiso 1 1 calc R . .
H16G H -0.4353 1.4545 -0.0657 0.094 Uiso 1 1 calc R . .
C163 C -0.3932(8) 1.4988(4) -0.0218(3) 0.0787(12) Uani 1 1 d . . .
H16H H -0.4349 1.5235 -0.0317 0.118 Uiso 1 1 calc R . .
H16I H -0.3348 1.5048 -0.0285 0.118 Uiso 1 1 calc R . .
H16J H -0.3868 1.4977 0.0056 0.118 Uiso 1 1 calc R . .
O29 O -0.0637(5) 0.5133(2) 0.0459(2) 0.0659(10) Uani 1 1 d . . .
N4 N -0.1635(6) 0.5258(3) 0.0847(3) 0.0659(10) Uani 1 1 d . . .
C165 C -0.1125(8) 0.5395(4) 0.0611(3) 0.0659(10) Uani 1 1 d . . .
H16N H -0.1126 0.5715 0.0552 0.079 Uiso 1 1 calc R . .
C166 C -0.1598(8) 0.4771(3) 0.0973(3) 0.0659(10) Uani 1 1 d . . .
H16O H -0.1708 0.4758 0.1234 0.079 Uiso 1 1 calc R . .
H16P H -0.0993 0.4646 0.0973 0.079 Uiso 1 1 calc R . .
C167 C -0.2271(7) 0.4477(4) 0.0728(3) 0.0659(10) Uani 1 1 d . . .
H16Q H -0.2224 0.4158 0.0821 0.099 Uiso 1 1 calc R . .
H16R H -0.2160 0.4485 0.0471 0.099 Uiso 1 1 calc R . .
H16S H -0.2873 0.4595 0.0733 0.099 Uiso 1 1 calc R . .
C168 C -0.2246(8) 0.5570(4) 0.0999(3) 0.0659(10) Uani 1 1 d . . .
H16T H -0.2785 0.5397 0.1035 0.079 Uiso 1 1 calc R . .
H16U H -0.2437 0.5824 0.0820 0.079 Uiso 1 1 calc R . .
C169 C -0.1778(8) 0.5772(4) 0.1374(3) 0.0659(10) Uani 1 1 d . . .
H16V H -0.2187 0.5981 0.1472 0.099 Uiso 1 1 calc R . .
H16W H -0.1246 0.5943 0.1338 0.099 Uiso 1 1 calc R . .
H16X H -0.1602 0.5520 0.1553 0.099 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O20 Cu1 O1 169.9(2) . . ?
O20 Cu1 O14 89.3(2) . . ?
O1 Cu1 O14 90.7(2) . . ?
O20 Cu1 O7 88.9(2) . . ?
O1 Cu1 O7 88.7(2) . . ?
O14 Cu1 O7 166.3(2) . . ?
O20 Cu1 O25 91.8(3) . . ?
O1 Cu1 O25 98.2(3) . . ?
O14 Cu1 O25 98.8(3) . . ?
O7 Cu1 O25 94.8(3) . . ?
O20 Cu1 Cu2 82.50(18) . . ?
O1 Cu1 Cu2 87.45(16) . . ?
O14 Cu1 Cu2 84.36(17) . . ?
O7 Cu1 Cu2 81.91(17) . . ?
O25 Cu1 Cu2 173.5(2) . . ?
O8 Cu2 O13 170.9(3) . . ?
O8 Cu2 O19 88.2(3) . . ?
O13 Cu2 O19 89.0(3) . . ?
O8 Cu2 O2 89.0(2) . . ?
O13 Cu2 O2 92.0(2) . . ?
O19 Cu2 O2 167.6(2) . . ?
O8 Cu2 O26 94.1(2) . . ?
O13 Cu2 O26 94.8(2) . . ?
O19 Cu2 O26 97.3(2) . . ?
O2 Cu2 O26 95.0(2) . . ?
O8 Cu2 Cu1 87.18(18) . . ?
O13 Cu2 Cu1 84.07(18) . . ?
O19 Cu2 Cu1 86.55(17) . . ?
O2 Cu2 Cu1 81.25(17) . . ?
O26 Cu2 Cu1 176.03(16) . . ?
O3 Cu3 O11 89.1(2) . . ?
O3 Cu3 O17 90.2(2) . . ?
O11 Cu3 O17 170.4(2) . . ?
O3 Cu3 O23 167.3(2) . . ?
O11 Cu3 O23 90.6(2) . . ?
O17 Cu3 O23 87.9(2) . . ?
O3 Cu3 O27 94.5(2) . . ?
O11 Cu3 O27 96.6(2) . . ?
O17 Cu3 O27 93.0(2) . . ?
O23 Cu3 O27 98.2(2) . . ?
O3 Cu3 Cu4 81.22(16) . . ?
O11 Cu3 Cu4 85.85(16) . . ?
O17 Cu3 Cu4 84.56(15) . . ?
O23 Cu3 Cu4 86.09(16) . . ?
O27 Cu3 Cu4 175.05(19) . . ?
O24 Cu4 O4 169.6(2) . . ?
O24 Cu4 O18 88.4(2) . . ?
O4 Cu4 O18 90.2(2) . . ?
O24 Cu4 O12 91.2(2) . . ?
O4 Cu4 O12 87.9(2) . . ?
O18 Cu4 O12 167.5(2) . . ?
O24 Cu4 O28 94.6(3) . . ?
O4 Cu4 O28 95.8(3) . . ?
O18 Cu4 O28 95.1(3) . . ?
O12 Cu4 O28 97.3(3) . . ?
O24 Cu4 Cu3 82.41(17) . . ?
O4 Cu4 Cu3 87.18(16) . . ?
O18 Cu4 Cu3 84.30(15) . . ?
O12 Cu4 Cu3 83.30(16) . . ?
O28 Cu4 Cu3 177.0(2) . . ?
C1 O1 Cu1 119.0(5) . . ?
C1 O2 Cu2 126.1(6) . . ?
C24 O3 Cu3 125.8(5) . . ?
C24 O4 Cu4 118.2(5) . . ?
C38 O7 Cu1 123.8(6) . . ?
C38 O8 Cu2 120.7(5) . . ?
C61 O11 Cu3 120.6(5) . . ?
C61 O12 Cu4 122.8(5) . . ?
C75 O13 Cu2 123.3(6) . . ?
C75 O14 Cu1 121.5(5) . . ?
C98 O17 Cu3 120.8(5) . . ?
C98 O18 Cu4 122.2(5) . . ?
C112 O19 Cu2 120.4(5) . . ?
C112 O20 Cu1 125.7(5) . . ?
C135 O23 Cu3 120.0(5) . . ?
C135 O24 Cu4 125.2(5) . . ?
O2 C1 O1 125.8(8) . . ?
O2 C1 C2 116.9(8) . . ?
O1 C1 C2 117.3(7) . . ?
C7 C2 C3 120.6(8) . . ?
C7 C2 C1 121.0(8) . . ?
C3 C2 C1 118.3(7) . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 122.0(8) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C7 120.0(8) . . ?
C5 C6 C8 119.5(7) . . ?
C7 C6 C8 120.5(8) . . ?
C2 C7 C6 119.1(8) . . ?
C2 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C6 174.3(9) . . ?
C8 C9 C10 178.4(9) . . ?
C11 C10 C15 118.1(8) . . ?
C11 C10 C9 121.3(8) . . ?
C15 C10 C9 120.6(7) . . ?
C10 C11 C12 122.3(7) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C11 C12 C13 117.5(7) . . ?
C11 C12 C25 121.6(8) . . ?
C13 C12 C25 120.9(8) . . ?
C14 C13 C12 121.8(8) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C15 C14 C13 118.8(8) . . ?
C15 C14 C16 120.7(7) . . ?
C13 C14 C16 120.5(8) . . ?
C14 C15 C10 121.5(7) . . ?
C14 C15 H15A 119.3 . . ?
C10 C15 H15A 119.2 . . ?
C17 C16 C14 177.3(9) . . ?
C16 C17 C19 174.6(9) . . ?
C19 C18 C23 120.6(8) . . ?
C19 C18 H18A 119.7 . . ?
C23 C18 H18A 119.7 . . ?
C18 C19 C20 119.5(8) . . ?
C18 C19 C17 118.6(8) . . ?
C20 C19 C17 121.9(8) . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 121.3(9) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C21 C22 C23 120.1(8) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C18 119.0(8) . . ?
C22 C23 C24 122.6(7) . . ?
C18 C23 C24 118.2(7) . . ?
O4 C24 O3 126.9(8) . . ?
O4 C24 C23 115.9(8) . . ?
O3 C24 C23 117.2(7) . . ?
O6 C25 C12 108.2(5) . . ?
O6 C25 H25A 110.1 . . ?
C12 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
C12 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
O8 C38 O7 126.4(8) . . ?
O8 C38 C39 118.4(7) . . ?
O7 C38 C39 115.2(8) . . ?
C44 C39 C40 119.7(8) . . ?
C44 C39 C38 120.8(8) . . ?
C40 C39 C38 119.4(8) . . ?
C41 C40 C39 118.9(8) . . ?
C41 C40 H40A 120.5 . . ?
C39 C40 H40A 120.5 . . ?
C40 C41 C42 121.2(8) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C43 C42 C41 119.8(8) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 119.8(8) . . ?
C42 C43 C45 121.3(8) . . ?
C44 C43 C45 118.9(7) . . ?
C39 C44 C43 120.4(8) . . ?
C39 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C46 C45 C43 178.3(9) . . ?
C45 C46 C47 178.7(9) . . ?
C48 C47 C52 119.1(8) . . ?
C48 C47 C46 121.0(7) . . ?
C52 C47 C46 119.9(8) . . ?
C49 C48 C47 121.4(8) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C48 C49 C50 120.0(8) . . ?
C48 C49 C62 120.2(8) . . ?
C50 C49 C62 119.8(8) . . ?
C49 C50 C51 119.0(8) . . ?
C49 C50 H50A 120.5 . . ?
C51 C50 H50A 120.5 . . ?
C52 C51 C50 120.3(8) . . ?
C52 C51 C53 120.0(7) . . ?
C50 C51 C53 119.7(8) . . ?
C51 C52 C47 120.1(8) . . ?
C51 C52 H52A 119.9 . . ?
C47 C52 H52A 119.9 . . ?
C54 C53 C51 178.4(9) . . ?
C53 C54 C56 176.8(9) . . ?
C56 C55 C60 120.3(8) . . ?
C56 C55 H55A 119.8 . . ?
C60 C55 H55A 119.8 . . ?
C55 C56 C57 120.4(7) . . ?
C55 C56 C54 120.8(7) . . ?
C57 C56 C54 118.7(7) . . ?
C58 C57 C56 119.2(8) . . ?
C58 C57 H57A 120.4 . . ?
C56 C57 H57A 120.4 . . ?
C59 C58 C57 120.1(8) . . ?
C59 C58 H58A 119.9 . . ?
C57 C58 H58A 119.9 . . ?
C58 C59 C60 121.6(8) . . ?
C58 C59 H59A 119.2 . . ?
C60 C59 H59A 119.2 . . ?
C59 C60 C55 118.3(8) . . ?
C59 C60 C61 121.8(7) . . ?
C55 C60 C61 119.9(7) . . ?
O11 C61 O12 126.2(8) . . ?
O11 C61 C60 118.1(7) . . ?
O12 C61 C60 115.7(7) . . ?
O9 C62 C49 109.0(7) . . ?
O9 C62 H62A 109.9 . . ?
C49 C62 H62A 109.9 . . ?
O9 C62 H62B 109.9 . . ?
C49 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O13 C75 O14 126.3(8) . . ?
O13 C75 C76 116.9(8) . . ?
O14 C75 C76 116.7(7) . . ?
C77 C76 C81 120.3(8) . . ?
C77 C76 C75 119.0(8) . . ?
C81 C76 C75 120.6(8) . . ?
C76 C77 C78 120.1(8) . . ?
C76 C77 H77A 119.9 . . ?
C78 C77 H77A 119.9 . . ?
C79 C78 C77 120.0(8) . . ?
C79 C78 H78A 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C78 C79 C80 119.8(8) . . ?
C78 C79 H79A 120.1 . . ?
C80 C79 H79A 120.1 . . ?
C81 C80 C79 119.8(8) . . ?
C81 C80 C82 120.1(8) . . ?
C79 C80 C82 120.0(8) . . ?
C80 C81 C76 119.9(8) . . ?
C80 C81 H81A 120.1 . . ?
C76 C81 H81A 120.1 . . ?
C83 C82 C80 178.5(10) . . ?
C82 C83 C84 179.2(10) . . ?
C89 C84 C85 120.1(8) . . ?
C89 C84 C83 121.0(8) . . ?
C85 C84 C83 118.9(8) . . ?
C84 C85 C86 119.5(9) . . ?
C84 C85 H85A 120.3 . . ?
C86 C85 H85A 120.3 . . ?
C87 C86 C85 120.3(9) . . ?
C87 C86 C99 120.8(9) . . ?
C85 C86 C99 118.9(9) . . ?
C86 C87 C88 121.5(8) . . ?
C86 C87 H87A 119.3 . . ?
C88 C87 H87A 119.3 . . ?
C89 C88 C87 118.0(8) . . ?
C89 C88 C90 121.3(8) . . ?
C87 C88 C90 120.7(8) . . ?
C84 C89 C88 120.7(8) . . ?
C84 C89 H89A 119.6 . . ?
C88 C89 H89A 119.6 . . ?
C91 C90 C88 179.0(10) . . ?
C90 C91 C93 177.4(9) . . ?
C97 C92 C93 119.9(8) . . ?
C97 C92 H92A 120.1 . . ?
C93 C92 H92A 120.1 . . ?
C94 C93 C91 122.3(8) . . ?
C94 C93 C92 117.7(8) . . ?
C91 C93 C92 119.8(8) . . ?
C95 C94 C93 121.6(8) . . ?
C95 C94 H94A 119.2 . . ?
C93 C94 H94A 119.2 . . ?
C96 C95 C94 120.9(8) . . ?
C96 C95 H95A 119.6 . . ?
C94 C95 H95A 119.6 . . ?
C95 C96 C97 119.1(8) . . ?
C95 C96 H96A 120.5 . . ?
C97 C96 H96A 120.5 . . ?
C92 C97 C96 120.9(7) . . ?
C92 C97 C98 118.7(7) . . ?
C96 C97 C98 120.2(7) . . ?
O18 C98 O17 127.7(7) . . ?
O18 C98 C97 116.8(7) . . ?
O17 C98 C97 115.5(7) . . ?
O15 C99 C86 108.9(8) . . ?
O15 C99 H99A 109.9 . . ?
C86 C99 H99A 109.9 . . ?
O15 C99 H99B 109.9 . . ?
C86 C99 H99B 109.9 . . ?
H99A C99 H99B 108.3 . . ?
O20 C112 O19 124.6(7) . . ?
O20 C112 C113 117.0(8) . . ?
O19 C112 C113 118.4(8) . . ?
C114 C113 C118 120.7(8) . . ?
C114 C113 C112 120.3(8) . . ?
C118 C113 C112 119.0(8) . . ?
C113 C114 C115 119.7(9) . . ?
C113 C114 H11B 120.2 . . ?
C115 C114 H11B 120.2 . . ?
C114 C115 C116 120.4(9) . . ?
C114 C115 H11C 119.8 . . ?
C116 C115 H11C 119.8 . . ?
C117 C116 C115 119.7(9) . . ?
C117 C116 H11D 120.2 . . ?
C115 C116 H11D 120.2 . . ?
C118 C117 C116 119.2(9) . . ?
C118 C117 C119 118.8(9) . . ?
C116 C117 C119 121.9(9) . . ?
C113 C118 C117 120.4(8) . . ?
C113 C118 H11E 119.8 . . ?
C117 C118 H11E 119.8 . . ?
C120 C119 C117 174.7(11) . . ?
C119 C120 C121 178.0(11) . . ?
C122 C121 C126 120.2(9) . . ?
C122 C121 C120 121.6(9) . . ?
C126 C121 C120 118.1(8) . . ?
C121 C122 C123 120.0(8) . . ?
C121 C122 H12A 120.0 . . ?
C123 C122 H12A 120.0 . . ?
C122 C123 C124 119.9(6) . . ?
C122 C123 C136 120.3(7) . . ?
C124 C123 C136 119.8(8) . . ?
C125 C124 C123 120.6(9) . . ?
C125 C124 H12B 119.7 . . ?
C123 C124 H12B 119.7 . . ?
C124 C125 C126 119.5(9) . . ?
C124 C125 C127 120.7(9) . . ?
C126 C125 C127 119.8(8) . . ?
C125 C126 C121 119.7(8) . . ?
C125 C126 H12C 120.1 . . ?
C121 C126 H12C 120.1 . . ?
C128 C127 C125 178.6(10) . . ?
C127 C128 C130 176.7(10) . . ?
C130 C129 C134 121.4(8) . . ?
C130 C129 H12D 119.3 . . ?
C134 C129 H12D 119.3 . . ?
C129 C130 C131 118.0(8) . . ?
C129 C130 C128 123.4(8) . . ?
C131 C130 C128 118.6(8) . . ?
C132 C131 C130 121.6(8) . . ?
C132 C131 H13B 119.2 . . ?
C130 C131 H13B 119.2 . . ?
C131 C132 C133 119.5(9) . . ?
C131 C132 H13C 120.2 . . ?
C133 C132 H13C 120.2 . . ?
C134 C133 C132 119.9(9) . . ?
C134 C133 H13D 120.1 . . ?
C132 C133 H13D 120.1 . . ?
C133 C134 C129 119.6(8) . . ?
C133 C134 C135 119.1(8) . . ?
C129 C134 C135 121.2(7) . . ?
O24 C135 O23 125.3(7) . . ?
O24 C135 C134 116.7(7) . . ?
O23 C135 C134 118.0(7) . . ?
O221 C136 C123 109.50(11) . . ?
O21 C136 C123 109.49(10) . . ?
O221 C136 H13E 94.4 . . ?
O21 C136 H13E 109.8 . . ?
C123 C136 H13E 109.8 . . ?
O221 C136 H13F 123.7 . . ?
O21 C136 H13F 109.8 . . ?
C123 C136 H13F 109.8 . . ?
H13E C136 H13F 108.2 . . ?
C26 O6 C25 121.9(6) . . ?
O5 C26 O6 116.5(6) . . ?
O5 C26 C27 125.2(6) . . ?
O6 C26 C27 118.3(5) . . ?
C26 C27 C28 110.58(10) . . ?
C26 C27 C28' 110.51(10) . . ?
C28 C27 C28' 67.5(7) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28' C27 H27A 137.8 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28' C27 H27B 45.0 . . ?
H27A C27 H27B 108.1 . . ?
C26 C27 H27C 109.7 . . ?
C28' C27 H27C 107.7 . . ?
H27A C27 H27C 70.0 . . ?
H27B C27 H27C 138.7 . . ?
C26 C27 H27D 110.1 . . ?
C28 C27 H27D 136.6 . . ?
C28' C27 H27D 110.6 . . ?
H27B C27 H27D 69.4 . . ?
H27C C27 H27D 108.1 . . ?
C29 C28 C27 109.81(10) . . ?
C29 C28 H27C 147.8 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
H27C C28 H28A 93.2 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H27C C28 H28B 82.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 109.81(10) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 109.82(10) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C32 109.80(10) . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 109.81(10) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 109.81(10) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 C35 109.74(10) . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 109.77(10) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 C37 109.76(10) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C29' C28' C27 109.74(10) . . ?
C29' C28' H28C 109.7 . . ?
C27 C28' H28C 109.7 . . ?
C29' C28' H28D 109.7 . . ?
C27 C28' H28D 109.7 . . ?
H28C C28' H28D 108.2 . . ?
C28' C29' C30' 109.75(10) . . ?
C28' C29' H29C 109.7 . . ?
C30' C29' H29C 109.7 . . ?
C28' C29' H29D 109.7 . . ?
C30' C29' H29D 109.7 . . ?
H29C C29' H29D 108.2 . . ?
C31' C30' C29' 109.74(10) . . ?
C31' C30' H30C 109.7 . . ?
C29' C30' H30C 109.7 . . ?
C31' C30' H30D 109.7 . . ?
C29' C30' H30D 109.7 . . ?
H30C C30' H30D 108.2 . . ?
C30' C31' C32' 109.75(10) . . ?
C30' C31' H31C 109.7 . . ?
C32' C31' H31C 109.7 . . ?
C30' C31' H31D 109.7 . . ?
C32' C31' H31D 109.7 . . ?
H31C C31' H31D 108.2 . . ?
C31' C32' C33' 109.72(10) . . ?
C31' C32' H32C 109.7 . . ?
C33' C32' H32C 109.7 . . ?
C31' C32' H32D 109.7 . . ?
C33' C32' H32D 109.7 . . ?
H32C C32' H32D 108.2 . . ?
C34' C33' C32' 109.73(10) . . ?
C34' C33' H33C 109.7 . . ?
C32' C33' H33C 109.7 . . ?
C34' C33' H33D 109.7 . . ?
C32' C33' H33D 109.7 . . ?
H33C C33' H33D 108.2 . . ?
C35' C34' C33' 109.74(10) . . ?
C35' C34' H34C 109.7 . . ?
C33' C34' H34C 109.7 . . ?
C35' C34' H34D 109.7 . . ?
C33' C34' H34D 109.7 . . ?
H34C C34' H34D 108.2 . . ?
C34' C35' C36' 109.75(10) . . ?
C34' C35' H35C 109.7 . . ?
C36' C35' H35C 109.7 . . ?
C34' C35' H35D 109.7 . . ?
C36' C35' H35D 109.7 . . ?
H35C C35' H35D 108.2 . . ?
C35' C36' C37' 109.74(10) . . ?
C35' C36' H36C 109.7 . . ?
C37' C36' H36C 109.7 . . ?
C35' C36' H36D 109.7 . . ?
C37' C36' H36D 109.7 . . ?
H36C C36' H36D 108.2 . . ?
C36' C37' H37D 109.5 . . ?
C36' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C63 O9 C62 116.6(8) . . ?
O10 C63 O9 121.9(11) . . ?
O10 C63 C64 122.7(10) . . ?
O9 C63 C64 115.4(8) . . ?
C65 C64 C63 111.5(6) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C66 109.9(8) . . ?
C64 C65 H65A 109.7 . . ?
C66 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C66 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C65 C66 C67 109.8(5) . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C67 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 109.8(5) . . ?
C68 C67 H67A 109.7 . . ?
C66 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C67 C68 C69 109.8(5) . . ?
C67 C68 H68A 109.7 . . ?
C69 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
C69 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C70 C69 C68 109.7(6) . . ?
C70 C69 H69A 109.7 . . ?
C68 C69 H69A 109.7 . . ?
C70 C69 H69B 109.7 . . ?
C68 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
C71 C70 C69 109.8(6) . . ?
C71 C70 H70A 109.7 . . ?
C69 C70 H70A 109.7 . . ?
C71 C70 H70B 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
C70 C71 C72 109.7(7) . . ?
C70 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C73 C72 C71 109.7(7) . . ?
C73 C72 H72A 109.7 . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C72 C73 C74 109.8(9) . . ?
C72 C73 H73A 109.7 . . ?
C74 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C100 O15 C99 111.7(11) . . ?
O16 C100 O15 126.9(14) . . ?
O16 C100 C101 118.9(17) . . ?
O15 C100 C101 114.1(13) . . ?
C100 C101 C102 123.3(10) . . ?
C100 C101 H10A 118.4 . . ?
C102 C101 H10A 118.4 . . ?
C103 C102 C101 109.7(7) . . ?
C103 C102 H10B 109.7 . . ?
C101 C102 H10B 109.7 . . ?
C103 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
H10B C102 H10C 108.2 . . ?
C104 C103 C102 109.8(7) . . ?
C104 C103 H10D 109.7 . . ?
C102 C103 H10D 109.7 . . ?
C104 C103 H10E 109.7 . . ?
C102 C103 H10E 109.7 . . ?
H10D C103 H10E 108.2 . . ?
C103 C104 C105 109.8(7) . . ?
C103 C104 H10F 109.7 . . ?
C105 C104 H10F 109.7 . . ?
C103 C104 H10G 109.7 . . ?
C105 C104 H10G 109.7 . . ?
H10F C104 H10G 108.2 . . ?
C106 C105 C104 109.8(7) . . ?
C106 C105 H10H 109.7 . . ?
C104 C105 H10H 109.7 . . ?
C106 C105 H10I 109.7 . . ?
C104 C105 H10I 109.7 . . ?
H10H C105 H10I 108.2 . . ?
C105 C106 C107 109.8(7) . . ?
C105 C106 H10J 109.7 . . ?
C107 C106 H10J 109.7 . . ?
C105 C106 H10K 109.7 . . ?
C107 C106 H10K 109.7 . . ?
H10J C106 H10K 108.2 . . ?
C108 C107 C106 109.8(7) . . ?
C108 C107 H10L 109.7 . . ?
C106 C107 H10L 109.7 . . ?
C108 C107 H10M 109.7 . . ?
C106 C107 H10M 109.7 . . ?
H10L C107 H10M 108.2 . . ?
C107 C108 C109 109.8(7) . . ?
C107 C108 H10N 109.7 . . ?
C109 C108 H10N 109.7 . . ?
C107 C108 H10O 109.7 . . ?
C109 C108 H10O 109.7 . . ?
H10N C108 H10O 108.2 . . ?
C110 C109 C108 111.9(6) . . ?
C110 C109 H10P 109.2 . . ?
C108 C109 H10P 109.2 . . ?
C110 C109 H10Q 109.2 . . ?
C108 C109 H10Q 109.2 . . ?
H10P C109 H10Q 107.9 . . ?
C109 C110 C111 111.9(6) . . ?
C109 C110 H11F 109.2 . . ?
C111 C110 H11F 109.2 . . ?
C109 C110 H11G 109.2 . . ?
C111 C110 H11G 109.2 . . ?
H11F C110 H11G 107.9 . . ?
C110 C111 H11H 109.5 . . ?
C110 C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C110 C111 H11J 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C137 O21 C136 119.60(13) . . ?
O22 C137 O21 116.52(10) . . ?
O22 C137 C138 125.13(10) . . ?
O21 C137 C138 118.34(9) . . ?
C137 C138 C139 110.45(10) . . ?
C137 C138 H13G 109.6 . . ?
C139 C138 H13G 109.6 . . ?
C137 C138 H13H 109.6 . . ?
C139 C138 H13H 109.6 . . ?
H13G C138 H13H 108.1 . . ?
C140 C139 C138 109.79(11) . . ?
C140 C139 H13I 109.7 . . ?
C138 C139 H13I 109.7 . . ?
C140 C139 H13J 109.7 . . ?
C138 C139 H13J 109.7 . . ?
H13I C139 H13J 108.2 . . ?
C139 C140 C141 109.81(11) . . ?
C139 C140 H14A 109.7 . . ?
C141 C140 H14A 109.7 . . ?
C139 C140 H14B 109.7 . . ?
C141 C140 H14B 109.7 . . ?
H14A C140 H14B 108.2 . . ?
C140 C141 C142 109.78(11) . . ?
C140 C141 H14C 109.7 . . ?
C142 C141 H14C 109.7 . . ?
C140 C141 H14D 109.7 . . ?
C142 C141 H14D 109.7 . . ?
H14C C141 H14D 108.2 . . ?
C143 C142 C141 109.75(10) . . ?
C143 C142 H14E 109.7 . . ?
C141 C142 H14E 109.7 . . ?
C143 C142 H14F 109.7 . . ?
C141 C142 H14F 109.7 . . ?
H14E C142 H14F 108.2 . . ?
C144 C143 C142 109.77(10) . . ?
C144 C143 H14G 109.7 . . ?
C142 C143 H14G 109.7 . . ?
C144 C143 H14H 109.7 . . ?
C142 C143 H14H 109.7 . . ?
H14G C143 H14H 108.2 . . ?
C143 C144 C145 109.76(10) . . ?
C143 C144 H14I 109.7 . . ?
C145 C144 H14I 109.7 . . ?
C143 C144 H14J 109.7 . . ?
C145 C144 H14J 109.7 . . ?
H14I C144 H14J 108.2 . . ?
C146 C145 C144 109.73(10) . . ?
C146 C145 H14K 109.7 . . ?
C144 C145 H14K 109.7 . . ?
C146 C145 H14L 109.7 . . ?
C144 C145 H14L 109.7 . . ?
H14K C145 H14L 108.2 . . ?
C147 C146 C145 109.76(10) . . ?
C147 C146 H14M 109.7 . . ?
C145 C146 H14M 109.7 . . ?
C147 C146 H14N 109.7 . . ?
C145 C146 H14N 109.7 . . ?
H14M C146 H14N 108.2 . . ?
C148 C147 C146 109.76(11) . . ?
C148 C147 H14O 109.7 . . ?
C146 C147 H14O 109.7 . . ?
C148 C147 H14P 109.7 . . ?
C146 C147 H14P 109.7 . . ?
H14O C147 H14P 108.2 . . ?
C147 C148 C74 117(2) . 2_455 ?
C147 C148 H14Q 109.5 . . ?
C74 C148 H14Q 47.0 2_455 . ?
C147 C148 H14R 109.5 . . ?
C74 C148 H14R 132.9 2_455 . ?
H14Q C148 H14R 109.5 . . ?
C147 C148 H14S 109.5 . . ?
C74 C148 H14S 63.3 2_455 . ?
H14Q C148 H14S 109.5 . . ?
H14R C148 H14S 109.5 . . ?
C237 O221 C136 119.55(13) . . ?
O222 C237 O221 116.47(10) . . ?
O222 C237 C238 125.23(10) . . ?
O221 C237 C238 118.30(9) . . ?
C237 C238 C239 110.53(10) . . ?
C237 C238 H23A 109.5 . . ?
C239 C238 H23A 109.5 . . ?
C237 C238 H23B 109.5 . . ?
C239 C238 H23B 109.5 . . ?
H23A C238 H23B 108.1 . . ?
C238 C239 C240 109.71(11) . . ?
C238 C239 H23C 109.7 . . ?
C240 C239 H23C 109.7 . . ?
C238 C239 H23D 109.7 . . ?
C240 C239 H23D 109.7 . . ?
H23C C239 H23D 108.2 . . ?
C239 C240 C241 109.69(10) . . ?
C239 C240 H24A 109.7 . . ?
C241 C240 H24A 109.7 . . ?
C239 C240 H24B 109.7 . . ?
C241 C240 H24B 109.7 . . ?
H24A C240 H24B 108.2 . . ?
C242 C241 C240 109.69(11) . . ?
C242 C241 H24C 109.7 . . ?
C240 C241 H24C 109.7 . . ?
C242 C241 H24D 109.7 . . ?
C240 C241 H24D 109.7 . . ?
H24C C241 H24D 108.2 . . ?
C243 C242 C241 109.72(11) . . ?
C243 C242 H24E 109.7 . . ?
C241 C242 H24E 109.7 . . ?
C243 C242 H24F 109.7 . . ?
C241 C242 H24F 109.7 . . ?
H24E C242 H24F 108.2 . . ?
C244 C243 C242 109.74(10) . . ?
C244 C243 H24G 109.7 . . ?
C242 C243 H24G 109.7 . . ?
C244 C243 H24H 109.7 . . ?
C242 C243 H24H 109.7 . . ?
H24G C243 H24H 108.2 . . ?
C245 C244 C243 109.75(10) . . ?
C245 C244 H24I 109.7 . . ?
C243 C244 H24I 109.7 . . ?
C245 C244 H24J 109.7 . . ?
C243 C244 H24J 109.7 . . ?
H24I C244 H24J 108.2 . . ?
C246 C245 C244 109.76(10) . . ?
C246 C245 H24K 109.7 . . ?
C244 C245 H24K 109.7 . . ?
C246 C245 H24L 109.7 . . ?
C244 C245 H24L 109.7 . . ?
H24K C245 H24L 108.2 . . ?
C245 C246 C247 109.77(11) . . ?
C245 C246 H24M 109.7 . . ?
C247 C246 H24M 109.7 . . ?
C245 C246 H24N 109.7 . . ?
C247 C246 H24N 109.7 . . ?
H24M C246 H24N 108.2 . . ?
C246 C247 C248 109.76(11) . . ?
C246 C247 H24O 109.7 . . ?
C248 C247 H24O 109.7 . . ?
C246 C247 H24P 109.7 . . ?
C248 C247 H24P 109.7 . . ?
H24O C247 H24P 108.2 . . ?
C247 C248 H24Q 109.5 . . ?
C247 C248 H24R 109.5 . . ?
H24Q C248 H24R 109.5 . . ?
C247 C248 H24S 109.5 . . ?
H24Q C248 H24S 109.5 . . ?
H24R C248 H24S 109.5 . . ?
C149 O25 Cu1 120.5(7) . . ?
C149 N1 C152 122.0(10) . . ?
C149 N1 C150 120.2(10) . . ?
C152 N1 C150 117.7(9) . . ?
O25 C149 N1 124.1(12) . . ?
O25 C149 H14T 117.9 . . ?
N1 C149 H14T 117.9 . . ?
N1 C150 C151 112.2(10) . . ?
N1 C150 H15B 109.2 . . ?
C151 C150 H15B 109.2 . . ?
N1 C150 H15C 109.2 . . ?
C151 C150 H15C 109.2 . . ?
H15B C150 H15C 107.9 . . ?
C150 C151 H15D 109.5 . . ?
C150 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C150 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
N1 C152 C153 111.2(10) . . ?
N1 C152 H15G 109.4 . . ?
C153 C152 H15G 109.4 . . ?
N1 C152 H15H 109.4 . . ?
C153 C152 H15H 109.4 . . ?
H15G C152 H15H 108.0 . . ?
C152 C153 H15I 109.5 . . ?
C152 C153 H15J 109.5 . . ?
H15I C153 H15J 109.5 . . ?
C152 C153 H15K 109.5 . . ?
H15I C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
C164 O26 Cu2 117.3(6) . . ?
C164 O26 H26A 121.6 . . ?
Cu2 O26 H26A 121.1 . . ?
O26 C164 H16K 109.5 . . ?
O26 C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
O26 C164 H16M 109.5 . . ?
H16K C164 H16M 109.5 . . ?
H16L C164 H16M 109.5 . . ?
C154 O27 Cu3 122.2(7) . . ?
C154 N2 C157 123.2(9) . . ?
C154 N2 C155 118.4(9) . . ?
C157 N2 C155 118.4(8) . . ?
O27 C154 N2 125.5(10) . . ?
O27 C154 H15L 117.2 . . ?
N2 C154 H15L 117.2 . . ?
C156 C155 N2 112.4(9) . . ?
C156 C155 H15M 109.1 . . ?
N2 C155 H15M 109.1 . . ?
C156 C155 H15N 109.1 . . ?
N2 C155 H15N 109.1 . . ?
H15M C155 H15N 107.9 . . ?
C155 C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
H15O C156 H15Q 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
N2 C157 C158 116.9(9) . . ?
N2 C157 H15R 108.1 . . ?
C158 C157 H15R 108.1 . . ?
N2 C157 H15S 108.1 . . ?
C158 C157 H15S 108.1 . . ?
H15R C157 H15S 107.3 . . ?
C157 C158 H15T 109.5 . . ?
C157 C158 H15U 109.5 . . ?
H15T C158 H15U 109.5 . . ?
C157 C158 H15V 109.5 . . ?
H15T C158 H15V 109.5 . . ?
H15U C158 H15V 109.5 . . ?
C159 O28 Cu4 121.1(8) . . ?
C159 N3 C160 118.8(10) . . ?
C159 N3 C162 119.3(11) . . ?
C160 N3 C162 121.5(10) . . ?
O28 C159 N3 120.9(12) . . ?
O28 C159 H15W 119.5 . . ?
N3 C159 H15W 119.5 . . ?
N3 C160 C161 111.0(11) . . ?
N3 C160 H16A 109.4 . . ?
C161 C160 H16A 109.4 . . ?
N3 C160 H16B 109.4 . . ?
C161 C160 H16B 109.4 . . ?
H16A C160 H16B 108.0 . . ?
C160 C161 H16C 109.5 . . ?
C160 C161 H16D 109.5 . . ?
H16C C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
H16C C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
N3 C162 C163 112.3(10) . . ?
N3 C162 H16F 109.1 . . ?
C163 C162 H16F 109.1 . . ?
N3 C162 H16G 109.1 . . ?
C163 C162 H16G 109.1 . . ?
H16F C162 H16G 107.9 . . ?
C162 C163 H16H 109.5 . . ?
C162 C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C162 C163 H16J 109.5 . . ?
H16H C163 H16J 109.5 . . ?
H16I C163 H16J 109.5 . . ?
C165 N4 C168 123.1(9) . . ?
C165 N4 C166 119.6(10) . . ?
C168 N4 C166 117.2(9) . . ?
O29 C165 N4 124.7(10) . . ?
O29 C165 H16N 117.6 . . ?
N4 C165 H16N 117.6 . . ?
N4 C166 C167 112.0(9) . . ?
N4 C166 H16O 109.2 . . ?
C167 C166 H16O 109.2 . . ?
N4 C166 H16P 109.2 . . ?
C167 C166 H16P 109.2 . . ?
H16O C166 H16P 107.9 . . ?
C166 C167 H16Q 109.5 . . ?
C166 C167 H16R 109.5 . . ?
H16Q C167 H16R 109.5 . . ?
C166 C167 H16S 109.5 . . ?
H16Q C167 H16S 109.5 . . ?
H16R C167 H16S 109.5 . . ?
N4 C168 C169 110.2(9) . . ?
N4 C168 H16T 109.6 . . ?
C169 C168 H16T 109.6 . . ?
N4 C168 H16U 109.6 . . ?
C169 C168 H16U 109.6 . . ?
H16T C168 H16U 108.1 . . ?
C168 C169 H16V 109.5 . . ?
C168 C169 H16W 109.5 . . ?
H16V C169 H16W 109.5 . . ?
C168 C169 H16X 109.5 . . ?
H16V C169 H16X 109.5 . . ?
H16W C169 H16X 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O20 1.945(6) . ?
Cu1 O1 1.951(6) . ?
Cu1 O14 1.955(6) . ?
Cu1 O7 1.980(6) . ?
Cu1 O25 2.154(7) . ?
Cu1 Cu2 2.6258(14) . ?
Cu2 O8 1.939(6) . ?
Cu2 O13 1.942(6) . ?
Cu2 O19 1.955(6) . ?
Cu2 O2 1.959(6) . ?
Cu2 O26 2.164(6) . ?
Cu3 O3 1.949(5) . ?
Cu3 O11 1.962(5) . ?
Cu3 O17 1.967(5) . ?
Cu3 O23 1.969(5) . ?
Cu3 O27 2.152(6) . ?
Cu3 Cu4 2.6225(13) . ?
Cu4 O24 1.947(6) . ?
Cu4 O4 1.955(5) . ?
Cu4 O18 1.959(6) . ?
Cu4 O12 1.976(6) . ?
Cu4 O28 2.151(8) . ?
O1 C1 1.267(10) . ?
O2 C1 1.251(10) . ?
O3 C24 1.249(10) . ?
O4 C24 1.249(9) . ?
O7 C38 1.282(9) . ?
O8 C38 1.241(10) . ?
O11 C61 1.256(9) . ?
O12 C61 1.278(9) . ?
O13 C75 1.239(10) . ?
O14 C75 1.266(10) . ?
O17 C98 1.265(9) . ?
O18 C98 1.238(9) . ?
O19 C112 1.276(10) . ?
O20 C112 1.272(10) . ?
O23 C135 1.264(9) . ?
O24 C135 1.256(9) . ?
C1 C2 1.500(12) . ?
C2 C7 1.390(11) . ?
C2 C3 1.390(11) . ?
C3 C4 1.383(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.362(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.399(11) . ?
C6 C8 1.468(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.176(11) . ?
C9 C10 1.426(12) . ?
C10 C11 1.392(11) . ?
C10 C15 1.400(11) . ?
C11 C12 1.392(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(12) . ?
C12 C25 1.510(9) . ?
C13 C14 1.395(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(11) . ?
C14 C16 1.439(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.196(11) . ?
C17 C19 1.427(12) . ?
C18 C19 1.381(11) . ?
C18 C23 1.411(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.419(12) . ?
C20 C21 1.368(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.504(11) . ?
C25 O6 1.443(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C38 C39 1.500(12) . ?
C39 C44 1.380(11) . ?
C39 C40 1.409(11) . ?
C40 C41 1.375(12) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.380(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(11) . ?
C43 C45 1.435(12) . ?
C44 H44A 0.9500 . ?
C45 C46 1.188(12) . ?
C46 C47 1.438(12) . ?
C47 C48 1.391(11) . ?
C47 C52 1.406(11) . ?
C48 C49 1.361(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.401(11) . ?
C49 C62 1.518(12) . ?
C50 C51 1.417(11) . ?
C50 H50A 0.9500 . ?
C51 C52 1.365(11) . ?
C51 C53 1.433(11) . ?
C52 H52A 0.9500 . ?
C53 C54 1.202(11) . ?
C54 C56 1.436(11) . ?
C55 C56 1.388(11) . ?
C55 C60 1.404(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.396(11) . ?
C57 C58 1.388(11) . ?
C57 H57A 0.9500 . ?
C58 C59 1.382(11) . ?
C58 H58A 0.9500 . ?
C59 C60 1.387(11) . ?
C59 H59A 0.9500 . ?
C60 C61 1.483(11) . ?
C62 O9 1.464(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C75 C76 1.515(12) . ?
C76 C77 1.377(11) . ?
C76 C81 1.382(11) . ?
C77 C78 1.386(12) . ?
C77 H77A 0.9500 . ?
C78 C79 1.372(11) . ?
C78 H78A 0.9500 . ?
C79 C80 1.404(11) . ?
C79 H79A 0.9500 . ?
C80 C81 1.377(11) . ?
C80 C82 1.432(12) . ?
C81 H81A 0.9500 . ?
C82 C83 1.202(11) . ?
C83 C84 1.432(12) . ?
C84 C89 1.376(12) . ?
C84 C85 1.395(12) . ?
C85 C86 1.402(12) . ?
C85 H85A 0.9500 . ?
C86 C87 1.348(12) . ?
C86 C99 1.502(12) . ?
C87 C88 1.411(12) . ?
C87 H87A 0.9500 . ?
C88 C89 1.403(11) . ?
C88 C90 1.414(12) . ?
C89 H89A 0.9500 . ?
C90 C91 1.204(12) . ?
C91 C93 1.412(12) . ?
C92 C97 1.372(11) . ?
C92 C93 1.425(11) . ?
C92 H92A 0.9500 . ?
C93 C94 1.380(11) . ?
C94 C95 1.373(12) . ?
C94 H94A 0.9500 . ?
C95 C96 1.367(12) . ?
C95 H95A 0.9500 . ?
C96 C97 1.394(11) . ?
C96 H96A 0.9500 . ?
C97 C98 1.517(10) . ?
C99 O15 1.429(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C112 C113 1.495(11) . ?
C113 C114 1.373(12) . ?
C113 C118 1.379(12) . ?
C114 C115 1.375(13) . ?
C114 H11B 0.9500 . ?
C115 C116 1.395(15) . ?
C115 H11C 0.9500 . ?
C116 C117 1.393(14) . ?
C116 H11D 0.9500 . ?
C117 C118 1.381(12) . ?
C117 C119 1.426(14) . ?
C118 H11E 0.9500 . ?
C119 C120 1.188(13) . ?
C120 C121 1.462(14) . ?
C121 C122 1.375(12) . ?
C121 C126 1.415(12) . ?
C122 C123 1.384(12) . ?
C122 H12A 0.9500 . ?
C123 C124 1.399(12) . ?
C123 C136 1.509(9) . ?
C124 C125 1.385(12) . ?
C124 H12B 0.9500 . ?
C125 C126 1.386(13) . ?
C125 C127 1.429(13) . ?
C126 H12C 0.9500 . ?
C127 C128 1.199(13) . ?
C128 C130 1.420(13) . ?
C129 C130 1.376(11) . ?
C129 C134 1.400(11) . ?
C129 H12D 0.9500 . ?
C130 C131 1.405(13) . ?
C131 C132 1.382(13) . ?
C131 H13B 0.9500 . ?
C132 C133 1.392(12) . ?
C132 H13C 0.9500 . ?
C133 C134 1.390(11) . ?
C133 H13D 0.9500 . ?
C134 C135 1.494(11) . ?
C136 O221 1.4409(10) . ?
C136 O21 1.4412(10) . ?
C136 H13E 0.9900 . ?
C136 H13F 0.9900 . ?
O5 C26 1.206(9) . ?
O6 C26 1.347(9) . ?
C26 C27 1.495(8) . ?
C27 C28 1.5097(10) . ?
C27 C28' 1.5101(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9599 . ?
C27 H27D 0.9600 . ?
C28 C29 1.5096(10) . ?
C28 H27C 1.0379 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5097(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5095(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5097(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5095(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.5099(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5101(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5098(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5102(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28' C29' 1.5100(10) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.5100(10) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.5099(10) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.5100(10) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.5102(10) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.5101(10) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.5100(10) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.5100(10) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.5101(10) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
O9 C63 1.338(12) . ?
O10 C63 1.223(12) . ?
C63 C64 1.593(14) . ?
C64 C65 1.509(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.509(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.510(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.509(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.511(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.511(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.509(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.510(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.510(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.510(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O15 C100 1.272(18) . ?
O16 C100 1.245(15) . ?
C100 C101 1.450(16) . ?
C101 C102 1.510(13) . ?
C101 H10A 0.9500 . ?
C102 C103 1.510(13) . ?
C102 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C103 C104 1.510(13) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C104 C105 1.510(13) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 C106 1.510(13) . ?
C105 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C106 C107 1.510(13) . ?
C106 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C107 C108 1.510(13) . ?
C107 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C108 C109 1.510(13) . ?
C108 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C109 C110 1.471(10) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C110 C111 1.509(15) . ?
C110 H11F 0.9900 . ?
C110 H11G 0.9900 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
O21 C137 1.3469(9) . ?
O22 C137 1.2060(9) . ?
C137 C138 1.4962(9) . ?
C138 C139 1.5102(10) . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?
C139 C140 1.5095(11) . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C140 C141 1.5096(10) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.5100(10) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.5100(10) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C144 1.5099(10) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 C145 1.5101(10) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C145 C146 1.5101(10) . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C146 C147 1.5099(11) . ?
C146 H14M 0.9900 . ?
C146 H14N 0.9900 . ?
C147 C148 1.5098(11) . ?
C147 H14O 0.9900 . ?
C147 H14P 0.9900 . ?
C148 C74 1.89(4) 2_455 ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C148 H14S 0.9800 . ?
O221 C237 1.3474(9) . ?
O222 C237 1.2060(9) . ?
C237 C238 1.4957(9) . ?
C238 C239 1.5100(10) . ?
C238 H23A 0.9900 . ?
C238 H23B 0.9900 . ?
C239 C240 1.5103(10) . ?
C239 H23C 0.9900 . ?
C239 H23D 0.9900 . ?
C240 C241 1.5104(10) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C242 1.5103(11) . ?
C241 H24C 0.9900 . ?
C241 H24D 0.9900 . ?
C242 C243 1.5101(10) . ?
C242 H24E 0.9900 . ?
C242 H24F 0.9900 . ?
C243 C244 1.5100(10) . ?
C243 H24G 0.9900 . ?
C243 H24H 0.9900 . ?
C244 C245 1.5099(10) . ?
C244 H24I 0.9900 . ?
C244 H24J 0.9900 . ?
C245 C246 1.5099(10) . ?
C245 H24K 0.9900 . ?
C245 H24L 0.9900 . ?
C246 C247 1.5099(11) . ?
C246 H24M 0.9900 . ?
C246 H24N 0.9900 . ?
C247 C248 1.5100(10) . ?
C247 H24O 0.9900 . ?
C247 H24P 0.9900 . ?
C248 H24Q 0.9800 . ?
C248 H24R 0.9800 . ?
C248 H24S 0.9800 . ?
O25 C149 1.274(12) . ?
N1 C149 1.338(13) . ?
N1 C152 1.453(14) . ?
N1 C150 1.472(14) . ?
C149 H14T 0.9500 . ?
C150 C151 1.512(15) . ?
C150 H15B 0.9900 . ?
C150 H15C 0.9900 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 C153 1.536(15) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
O26 C164 1.401(11) . ?
O26 H26A 0.8500 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C164 H16M 0.9800 . ?
O27 C154 1.241(11) . ?
N2 C154 1.308(12) . ?
N2 C157 1.451(12) . ?
N2 C155 1.515(13) . ?
C154 H15L 0.9500 . ?
C155 C156 1.454(13) . ?
C155 H15M 0.9900 . ?
C155 H15N 0.9900 . ?
C156 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C157 C158 1.460(13) . ?
C157 H15R 0.9900 . ?
C157 H15S 0.9900 . ?
C158 H15T 0.9800 . ?
C158 H15U 0.9800 . ?
C158 H15V 0.9800 . ?
O28 C159 1.177(13) . ?
N3 C159 1.352(14) . ?
N3 C160 1.385(14) . ?
N3 C162 1.456(14) . ?
C159 H15W 0.9500 . ?
C160 C161 1.467(16) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C162 C163 1.506(16) . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
O29 C165 1.258(12) . ?
N4 C165 1.320(13) . ?
N4 C168 1.475(13) . ?
N4 C166 1.478(12) . ?
C165 H16N 0.9500 . ?
C166 C167 1.491(14) . ?
C166 H16O 0.9900 . ?
C166 H16P 0.9900 . ?
C167 H16Q 0.9800 . ?
C167 H16R 0.9800 . ?
C167 H16S 0.9800 . ?
C168 C169 1.530(14) . ?
C168 H16T 0.9900 . ?
C168 H16U 0.9900 . ?
C169 H16V 0.9800 . ?
C169 H16W 0.9800 . ?
C169 H16X 0.9800 . ?
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
_platon_squeeze_void_content
1 0.500 0.000 0.000 47 13 ' '
2 0.397 0.037 0.470 14 9 ' '
3 0.668 0.168 0.303 37 10 ' '
4 0.168 0.332 0.803 37 10 ' '
5 0.897 0.463 0.970 14 9 ' '
6 0.000 0.500 0.500 47 13 ' '
7 0.103 0.537 0.030 14 9 ' '
8 0.832 0.668 0.197 38 10 ' '
9 0.332 0.832 0.697 37 10 ' '
10 0.603 0.963 0.530 14 9 ' '
