#------------------------------------------------------------------------------
#$Date: 2017-11-24 10:26:47 +0200 (Fri, 24 Nov 2017) $
#$Revision: 203530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548194.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_1548194
loop_
_publ_author_name
'Antonio Fernandez'
'Jesus Ferrando-Soria'
'Eufemio Moreno Pineda'
'Floriana Tuna'
'Inigo J. Vitorica-Yrezabal'
'Christiane Knappke'
'Jakub Ujma'
'Christopher A. Muryn'
'Grigore A. Timco'
'Perdita E. Barran'
'Arzhang Ardavan'
'Richard E.P. Winpenny'
_publ_section_title
;
 Making hybrid [n]-rotaxanes as supramolecular arrays of molecular
 electron spin qubits
;
_journal_name_full               'Nature Communications'
_journal_page_first              10240
_journal_paper_doi               10.1038/ncomms10240
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C518 H842 Cr28 Cu2 F32 N6 Ni4 O136 S2'
_chemical_formula_weight         11820.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.388(3)
_cell_angle_beta                 98.656(3)
_cell_angle_gamma                115.074(4)
_cell_formula_units_Z            1
_cell_length_a                   24.4826(9)
_cell_length_b                   27.8069(11)
_cell_length_c                   28.5719(9)
_cell_measurement_reflns_used    31630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.5070
_cell_measurement_theta_min      2.6180
_cell_volume                     16443.0(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)

;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)

;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'OMEGA AND PHI SCANS'
_diffrn_radiation_source         'MICRO FOCUS MONTEL OPTICS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123071
_diffrn_reflns_theta_full        50.44
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6242
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000012(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3170
_refine_ls_number_reflns         33412
_refine_ls_number_restraints     6580
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1681P)²+40.2607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2958
_reflns_number_gt                19229
_reflns_number_total             33412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms10240-s4.cif
_cod_data_source_block           y-xrepw65
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        16443.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.73944(7) 0.27436(7) 0.36184(6) 0.0531(5) Uani 0.88 1 d P . .
Cr2 Cr 0.67966(8) 0.34240(8) 0.43471(7) 0.0689(6) Uani 0.88 1 d P . .
Cr3 Cr 0.53370(8) 0.32495(8) 0.43112(7) 0.0657(6) Uani 0.88 1 d P . .
Cr4 Cr 0.39284(8) 0.24409(8) 0.34214(7) 0.0605(5) Uani 0.88 1 d P . .
Cr5 Cr 0.32969(8) 0.12516(7) 0.24172(8) 0.0644(6) Uani 0.88 1 d P . .
Cr6 Cr 0.39009(8) 0.05616(8) 0.17063(7) 0.0651(6) Uani 0.88 1 d P . .
Cr7 Cr 0.53639(8) 0.07235(8) 0.17487(6) 0.0557(5) Uani 0.88 1 d P . .
Cr8 Cr 0.67647(8) 0.15325(7) 0.26428(6) 0.0545(5) Uani 0.88 1 d P . .
Cr9 Cr 0.67470(8) 0.79336(7) 0.21292(6) 0.0508(5) Uani 0.88 1 d P . .
Cr10 Cr 0.76160(7) 0.81086(7) 0.32514(6) 0.0499(5) Uani 0.88 1 d P . .
Cr11 Cr 0.90269(8) 0.81754(8) 0.36361(6) 0.0567(5) Uani 0.88 1 d P . .
Cr12 Cr 0.98042(8) 0.75707(8) 0.30476(7) 0.0664(6) Uani 0.88 1 d P . .
Cr13 Cr 0.95640(8) 0.68321(8) 0.18399(7) 0.0648(6) Uani 0.88 1 d P . .
Cr14 Cr 0.86476(8) 0.65975(8) 0.07021(7) 0.0585(5) Uani 0.88 1 d P . .
Cr15 Cr 0.74663(8) 0.68773(8) 0.03184(6) 0.0555(5) Uani 0.88 1 d P . .
Cr16 Cr 0.65353(8) 0.72105(8) 0.09340(6) 0.0568(5) Uani 0.88 1 d P . .
Ni1 Ni 0.73944(7) 0.27436(7) 0.36184(6) 0.0531(5) Uani 0.13 1 d P . .
Ni2 Ni 0.67966(8) 0.34240(8) 0.43471(7) 0.0689(6) Uani 0.13 1 d P . .
Ni3 Ni 0.53370(8) 0.32495(8) 0.43112(7) 0.0657(6) Uani 0.13 1 d P . .
Ni4 Ni 0.39284(8) 0.24409(8) 0.34214(7) 0.0605(5) Uani 0.13 1 d P . .
Ni5 Ni 0.32969(8) 0.12516(7) 0.24172(8) 0.0644(6) Uani 0.13 1 d P . .
Ni6 Ni 0.39009(8) 0.05616(8) 0.17063(7) 0.0651(6) Uani 0.13 1 d P . .
Ni7 Ni 0.53639(8) 0.07235(8) 0.17487(6) 0.0557(5) Uani 0.13 1 d P . .
Ni8 Ni 0.67647(8) 0.15325(7) 0.26428(6) 0.0545(5) Uani 0.13 1 d P . .
Ni9 Ni 0.67470(8) 0.79336(7) 0.21292(6) 0.0508(5) Uani 0.13 1 d P . .
Ni10 Ni 0.76160(7) 0.81086(7) 0.32514(6) 0.0499(5) Uani 0.13 1 d P . .
Ni11 Ni 0.90269(8) 0.81754(8) 0.36361(6) 0.0567(5) Uani 0.13 1 d P . .
Ni12 Ni 0.98042(8) 0.75707(8) 0.30476(7) 0.0664(6) Uani 0.13 1 d P . .
Ni13 Ni 0.95640(8) 0.68321(8) 0.18399(7) 0.0648(6) Uani 0.13 1 d P . .
Ni14 Ni 0.86476(8) 0.65975(8) 0.07021(7) 0.0585(5) Uani 0.13 1 d P . .
Ni15 Ni 0.74663(8) 0.68773(8) 0.03184(6) 0.0555(5) Uani 0.13 1 d P . .
Ni16 Ni 0.65353(8) 0.72105(8) 0.09340(6) 0.0568(5) Uani 0.13 1 d P . .
Cu1 Cu 0.50469(7) 0.02990(7) 0.47038(6) 0.0691(5) Uani 1 1 d . . .
F1 F 0.6764(2) 0.2974(2) 0.37032(19) 0.0500(14) Uani 1 1 d . . .
F2 F 0.5891(2) 0.2943(2) 0.41760(19) 0.0546(15) Uani 1 1 d . . .
F3 F 0.4829(2) 0.2801(2) 0.36129(19) 0.0549(15) Uani 1 1 d . . .
F4 F 0.3913(2) 0.1759(2) 0.3048(2) 0.0563(15) Uani 1 1 d . . .
F5 F 0.3954(2) 0.1232(2) 0.21338(19) 0.0526(15) Uani 1 1 d . . .
F6 F 0.4732(2) 0.0765(2) 0.20648(19) 0.0538(15) Uani 1 1 d . . .
F7 F 0.5974(2) 0.1423(2) 0.22545(19) 0.0514(14) Uani 1 1 d . . .
F8 F 0.6693(2) 0.2000(2) 0.32158(18) 0.0471(14) Uani 1 1 d . . .
F9 F 0.7254(2) 0.7728(2) 0.25440(18) 0.0481(14) Uani 1 1 d . . .
F10 F 0.8408(2) 0.8195(2) 0.31555(19) 0.0512(14) Uani 1 1 d . . .
F11 F 0.9049(2) 0.7603(2) 0.3121(2) 0.0576(15) Uani 1 1 d . . .
F12 F 0.9543(2) 0.7424(2) 0.2342(2) 0.0581(15) Uani 1 1 d . . .
F13 F 0.8795(2) 0.6706(2) 0.1423(2) 0.0598(16) Uani 1 1 d . . .
F14 F 0.8235(2) 0.7064(2) 0.0802(2) 0.0559(15) Uani 1 1 d . . .
F15 F 0.7128(2) 0.6938(2) 0.08959(18) 0.0526(15) Uani 1 1 d . . .
F16 F 0.7087(2) 0.7728(2) 0.16000(19) 0.0536(15) Uani 1 1 d . . .
O1 O 0.7383(4) 0.2528(3) 0.4222(3) 0.067(2) Uani 1 1 d . . .
O2 O 0.6937(5) 0.2925(5) 0.4674(3) 0.118(4) Uani 1 1 d . . .
O3 O 0.8081(3) 0.3502(4) 0.3998(3) 0.078(2) Uani 1 1 d . . .
O4 O 0.7710(4) 0.3916(4) 0.4500(4) 0.139(5) Uani 1 1 d . . .
O5 O 0.6806(5) 0.3864(5) 0.5000(4) 0.136(5) Uani 1 1 d . . .
O6 O 0.5852(5) 0.3669(4) 0.5006(3) 0.097(3) Uani 1 1 d . . .
O7 O 0.6679(4) 0.3959(3) 0.4033(4) 0.102(3) Uani 1 1 d . . .
O8 O 0.5779(4) 0.3897(3) 0.4108(3) 0.080(3) Uani 1 1 d . . .
O9 O 0.4858(4) 0.2615(4) 0.4527(3) 0.078(2) Uani 1 1 d . . .
O10 O 0.3880(4) 0.2197(3) 0.4003(3) 0.073(2) Uani 1 1 d . . .
O11 O 0.4757(4) 0.3538(4) 0.4460(4) 0.100(3) Uani 1 1 d . . .
O12 O 0.3934(4) 0.3124(4) 0.3777(4) 0.085(3) Uani 1 1 d . . .
O13 O 0.3013(4) 0.2096(4) 0.3241(3) 0.085(3) Uani 1 1 d . . .
O14 O 0.2616(4) 0.1239(4) 0.2690(4) 0.100(3) Uani 1 1 d . . .
O15 O 0.3931(4) 0.2676(3) 0.2827(3) 0.071(2) Uani 1 1 d . . .
O16 O 0.3354(4) 0.1874(4) 0.2185(3) 0.077(2) Uani 1 1 d . . .
O17 O 0.3207(4) 0.0618(4) 0.2642(3) 0.078(3) Uani 1 1 d . . .
O18 O 0.3560(4) 0.0147(3) 0.2147(4) 0.078(2) Uani 1 1 d . . .
O19 O 0.2660(4) 0.0753(4) 0.1791(4) 0.090(3) Uani 1 1 d . . .
O20 O 0.3071(4) 0.0343(4) 0.1323(3) 0.108(4) Uani 1 1 d . . .
O21 O 0.3809(4) -0.0137(4) 0.1263(4) 0.106(3) Uani 1 1 d . . .
O22 O 0.4750(4) 0.0004(3) 0.1235(3) 0.074(2) Uani 1 1 d . . .
O23 O 0.4225(4) 0.0972(4) 0.1252(3) 0.079(2) Uani 1 1 d . . .
O24 O 0.5212(4) 0.1137(3) 0.1326(3) 0.066(2) Uani 1 1 d . . .
O25 O 0.5496(3) 0.0292(3) 0.2151(3) 0.061(2) Uani 1 1 d . . .
O26 O 0.6302(4) 0.0870(3) 0.2834(3) 0.0594(19) Uani 1 1 d . . .
O27 O 0.5996(4) 0.0689(3) 0.1429(3) 0.071(2) Uani 1 1 d . . .
O28 O 0.6855(3) 0.1053(3) 0.2075(3) 0.073(2) Uani 1 1 d . . .
O29 O 0.7535(4) 0.1612(3) 0.3034(3) 0.070(2) Uani 1 1 d . . .
O30 O 0.8033(3) 0.2511(4) 0.3533(3) 0.080(3) Uani 1 1 d . . .
O31 O 0.7220(3) 0.2168(4) 0.2423(3) 0.074(2) Uani 1 1 d . . .
O32 O 0.7428(4) 0.2963(3) 0.3008(4) 0.075(2) Uani 1 1 d . . .
O33 O 0.7428(3) 0.8718(3) 0.2373(3) 0.0595(19) Uani 1 1 d . . .
O34 O 0.7815(3) 0.8841(3) 0.3179(3) 0.0592(19) Uani 1 1 d . . .
O35 O 0.6375(3) 0.8122(3) 0.2663(3) 0.060(2) Uani 1 1 d . . .
O36 O 0.6801(3) 0.7990(3) 0.3335(3) 0.059(2) Uani 1 1 d . . .
O37 O 0.7973(3) 0.8505(3) 0.3976(2) 0.0569(19) Uani 1 1 d . . .
O38 O 0.8993(3) 0.8751(3) 0.4163(3) 0.067(2) Uani 1 1 d . . .
O39 O 0.7439(3) 0.7405(3) 0.3371(3) 0.060(2) Uani 1 1 d . . .
O40 O 0.8384(4) 0.7587(3) 0.3810(3) 0.062(2) Uani 1 1 d . . .
O41 O 0.9680(3) 0.8763(3) 0.3472(3) 0.061(2) Uani 1 1 d . . .
O42 O 1.0231(3) 0.8379(3) 0.3154(3) 0.071(2) Uani 1 1 d . . .
O43 O 0.9651(3) 0.8185(4) 0.4146(3) 0.076(2) Uani 1 1 d . . .
O44 O 1.0095(4) 0.7716(4) 0.3764(4) 0.097(3) Uani 1 1 d . . .
O45 O 1.0582(4) 0.7566(4) 0.3006(3) 0.084(3) Uani 1 1 d . . .
O46 O 1.0359(4) 0.6966(4) 0.2258(3) 0.088(3) Uani 1 1 d . . .
O47 O 0.9394(4) 0.6777(4) 0.2961(4) 0.083(2) Uani 1 1 d . . .
O48 O 0.9098(4) 0.6292(3) 0.2159(4) 0.083(3) Uani 1 1 d . . .
O49 O 1.0067(4) 0.7375(4) 0.1560(3) 0.088(3) Uani 1 1 d . . .
O50 O 0.9463(4) 0.7282(3) 0.0841(3) 0.067(2) Uani 1 1 d . . .
O51 O 0.9579(4) 0.6217(4) 0.1366(4) 0.101(3) Uani 1 1 d . . .
O52 O 0.9065(4) 0.6134(4) 0.0606(3) 0.081(3) Uani 1 1 d . . .
O53 O 0.8492(4) 0.6500(4) -0.0013(3) 0.080(3) Uani 1 1 d . . .
O54 O 0.7840(4) 0.6837(4) -0.0232(3) 0.074(2) Uani 1 1 d . . .
O55 O 0.7857(4) 0.5905(3) 0.0572(3) 0.075(2) Uani 1 1 d . . .
O56 O 0.7131(3) 0.6075(3) 0.0188(3) 0.065(2) Uani 1 1 d . . .
O57 O 0.7742(3) 0.7689(3) 0.0416(3) 0.064(2) Uani 1 1 d . . .
O58 O 0.6954(4) 0.7788(3) 0.0652(3) 0.066(2) Uani 1 1 d . . .
O59 O 0.6677(3) 0.6684(3) -0.0163(2) 0.060(2) Uani 1 1 d . . .
O60 O 0.5991(3) 0.6679(3) 0.0272(3) 0.066(2) Uani 1 1 d . . .
O61 O 0.5911(3) 0.7476(4) 0.0965(3) 0.073(2) Uani 1 1 d . . .
O62 O 0.6248(4) 0.8145(3) 0.1714(3) 0.068(2) Uani 1 1 d . . .
O63 O 0.6080(3) 0.6641(3) 0.1228(3) 0.061(2) Uani 1 1 d . . .
O64 O 0.6052(3) 0.7174(3) 0.1936(3) 0.0556(19) Uani 1 1 d . . .
C1 C 0.7227(6) 0.2659(6) 0.4604(5) 0.076(4) Uani 1 1 d D . .
C2 C 0.7512(7) 0.2553(7) 0.5071(6) 0.137(7) Uani 1 1 d D . .
C3 C 0.7543(9) 0.2025(7) 0.4903(7) 0.189(10) Uani 1 1 d D . .
H3A H 0.7125 0.1713 0.4777 0.284 Uiso 1 1 calc R . .
H3B H 0.7775 0.1985 0.5181 0.284 Uiso 1 1 calc R . .
H3C H 0.7749 0.2032 0.4642 0.284 Uiso 1 1 calc R . .
C4 C 0.7120(10) 0.2535(12) 0.5418(7) 0.34(2) Uani 1 1 d D . .
H4A H 0.6772 0.2162 0.5319 0.506 Uiso 1 1 calc R . .
H4B H 0.6965 0.2798 0.5408 0.506 Uiso 1 1 calc R . .
H4C H 0.7368 0.2632 0.5752 0.506 Uiso 1 1 calc R . .
C5 C 0.8163(8) 0.3037(8) 0.5312(7) 0.252(15) Uani 1 1 d D . .
H5A H 0.8162 0.3380 0.5301 0.378 Uiso 1 1 calc R . .
H5B H 0.8444 0.2978 0.5134 0.378 Uiso 1 1 calc R . .
H5C H 0.8300 0.3065 0.5654 0.378 Uiso 1 1 calc R . .
C6 C 0.8130(6) 0.3897(6) 0.4322(6) 0.085(4) Uani 1 1 d . . .
C7 C 0.8769(7) 0.4408(7) 0.4527(8) 0.221(16) Uani 1 1 d D . .
C8 C 0.8864(9) 0.4730(9) 0.5059(8) 0.230(14) Uani 1 1 d D . .
H8A H 0.8533 0.4827 0.5075 0.345 Uiso 1 1 calc R . .
H8B H 0.9262 0.5067 0.5176 0.345 Uiso 1 1 calc R . .
H8C H 0.8859 0.4503 0.5267 0.345 Uiso 1 1 calc R . .
C9 C 0.8804(11) 0.4773(11) 0.4213(10) 0.32(2) Uani 1 1 d D . .
H9A H 0.8863 0.4615 0.3900 0.480 Uiso 1 1 calc R . .
H9B H 0.9151 0.5142 0.4385 0.480 Uiso 1 1 calc R . .
H9C H 0.8421 0.4795 0.4149 0.480 Uiso 1 1 calc R . .
C10 C 0.9253(8) 0.4218(10) 0.4497(13) 0.41(3) Uani 1 1 d D . .
H10A H 0.9162 0.3916 0.4633 0.609 Uiso 1 1 calc R . .
H10B H 0.9661 0.4526 0.4686 0.609 Uiso 1 1 calc R . .
H10C H 0.9246 0.4090 0.4153 0.609 Uiso 1 1 calc R . .
C11 C 0.6421(8) 0.3882(7) 0.5212(5) 0.093(5) Uani 1 1 d . . .
C12 C 0.6645(8) 0.4201(8) 0.5776(6) 0.149(9) Uani 1 1 d D . .
C13 C 0.7339(8) 0.4501(12) 0.5939(8) 0.29(2) Uani 1 1 d D . .
H13A H 0.7484 0.4711 0.6291 0.440 Uiso 1 1 calc R . .
H13B H 0.7492 0.4754 0.5754 0.440 Uiso 1 1 calc R . .
H13C H 0.7493 0.4234 0.5878 0.440 Uiso 1 1 calc R . .
C14 C 0.6397(13) 0.3779(9) 0.6034(7) 0.268(19) Uani 1 1 d D . .
H14A H 0.5948 0.3563 0.5901 0.402 Uiso 1 1 calc R . .
H14B H 0.6504 0.3969 0.6387 0.402 Uiso 1 1 calc R . .
H14C H 0.6579 0.3532 0.5980 0.402 Uiso 1 1 calc R . .
C15 C 0.6384(11) 0.4590(9) 0.5874(6) 0.214(12) Uani 1 1 d D . .
H15A H 0.6583 0.4889 0.5744 0.321 Uiso 1 1 calc R . .
H15B H 0.6458 0.4743 0.6229 0.321 Uiso 1 1 calc R . .
H15C H 0.5940 0.4391 0.5713 0.321 Uiso 1 1 calc R . .
C16 C 0.6294(8) 0.4132(6) 0.4021(5) 0.074(4) Uani 1 1 d . . .
C17 C 0.6482(8) 0.4685(6) 0.3944(6) 0.121(6) Uani 1 1 d D . .
C18 C 0.5924(9) 0.4675(9) 0.3649(9) 0.226(14) Uani 1 1 d D . .
H18A H 0.5704 0.4338 0.3364 0.339 Uiso 1 1 calc R . .
H18B H 0.6054 0.4997 0.3538 0.339 Uiso 1 1 calc R . .
H18C H 0.5650 0.4685 0.3855 0.339 Uiso 1 1 calc R . .
C19 C 0.6995(8) 0.4829(6) 0.3697(7) 0.150(7) Uani 1 1 d D . .
H19A H 0.7379 0.4920 0.3929 0.225 Uiso 1 1 calc R . .
H19B H 0.7047 0.5147 0.3593 0.225 Uiso 1 1 calc R . .
H19C H 0.6889 0.4513 0.3410 0.225 Uiso 1 1 calc R . .
C20 C 0.6715(11) 0.5109(6) 0.4452(7) 0.216(13) Uani 1 1 d D . .
H20A H 0.7098 0.5430 0.4477 0.324 Uiso 1 1 calc R . .
H20B H 0.6793 0.4947 0.4700 0.324 Uiso 1 1 calc R . .
H20C H 0.6405 0.5224 0.4507 0.324 Uiso 1 1 calc R . .
C21 C 0.4283(8) 0.2287(5) 0.4395(5) 0.065(3) Uani 1 1 d . . .
C22 C 0.3997(7) 0.1986(7) 0.4760(6) 0.106(5) Uani 1 1 d D . .
C23 C 0.4488(7) 0.1934(7) 0.5091(5) 0.129(6) Uani 1 1 d D . .
H23A H 0.4622 0.1700 0.4892 0.194 Uiso 1 1 calc R . .
H23B H 0.4316 0.1768 0.5330 0.194 Uiso 1 1 calc R . .
H23C H 0.4841 0.2300 0.5266 0.194 Uiso 1 1 calc R . .
C24 C 0.3419(8) 0.1443(7) 0.4482(6) 0.156(8) Uani 1 1 d D . .
H24A H 0.3115 0.1511 0.4296 0.235 Uiso 1 1 calc R . .
H24B H 0.3250 0.1267 0.4716 0.235 Uiso 1 1 calc R . .
H24C H 0.3521 0.1201 0.4255 0.235 Uiso 1 1 calc R . .
C25 C 0.3810(10) 0.2373(9) 0.5069(7) 0.205(11) Uani 1 1 d D . .
H25A H 0.4179 0.2694 0.5305 0.308 Uiso 1 1 calc R . .
H25B H 0.3537 0.2177 0.5247 0.308 Uiso 1 1 calc R . .
H25C H 0.3594 0.2494 0.4854 0.308 Uiso 1 1 calc R . .
C26 C 0.4264(8) 0.3485(6) 0.4200(8) 0.094(5) Uani 1 1 d . . .
C27 C 0.4014(7) 0.3885(7) 0.4432(8) 0.146(8) Uani 1 1 d D . .
C28 C 0.3326(8) 0.3574(9) 0.4319(13) 0.35(3) Uani 1 1 d D . .
H28A H 0.3187 0.3781 0.4543 0.520 Uiso 1 1 calc R . .
H28B H 0.3205 0.3213 0.4360 0.520 Uiso 1 1 calc R . .
H28C H 0.3138 0.3523 0.3979 0.520 Uiso 1 1 calc R . .
C29 C 0.4201(17) 0.4312(13) 0.4179(13) 0.38(3) Uani 1 1 d D . .
H29A H 0.4209 0.4646 0.4378 0.570 Uiso 1 1 calc R . .
H29B H 0.3905 0.4167 0.3855 0.570 Uiso 1 1 calc R . .
H29C H 0.4612 0.4401 0.4140 0.570 Uiso 1 1 calc R . .
C30 C 0.4295(13) 0.4122(12) 0.4981(8) 0.33(2) Uani 1 1 d D . .
H30A H 0.4596 0.4512 0.5072 0.488 Uiso 1 1 calc R . .
H30B H 0.4502 0.3922 0.5084 0.488 Uiso 1 1 calc R . .
H30C H 0.3971 0.4086 0.5144 0.488 Uiso 1 1 calc R . .
C31 C 0.2568(6) 0.1606(7) 0.2985(6) 0.080(4) Uani 1 1 d . . .
C32 C 0.1925(6) 0.1496(6) 0.3051(6) 0.099(5) Uani 1 1 d D . .
C33 C 0.1795(8) 0.1952(8) 0.2997(11) 0.244(16) Uani 1 1 d D . .
H33A H 0.1965 0.2084 0.2743 0.367 Uiso 1 1 calc R . .
H33B H 0.1985 0.2255 0.3311 0.367 Uiso 1 1 calc R . .
H33C H 0.1349 0.1815 0.2904 0.367 Uiso 1 1 calc R . .
C34 C 0.1925(8) 0.1461(13) 0.3563(7) 0.271(18) Uani 1 1 d D . .
H34A H 0.1728 0.1073 0.3544 0.406 Uiso 1 1 calc R . .
H34B H 0.1697 0.1637 0.3702 0.406 Uiso 1 1 calc R . .
H34C H 0.2350 0.1649 0.3772 0.406 Uiso 1 1 calc R . .
C35 C 0.1426(7) 0.0938(7) 0.2694(9) 0.240(15) Uani 1 1 d D . .
H35A H 0.1563 0.0662 0.2694 0.360 Uiso 1 1 calc R . .
H35B H 0.1348 0.0962 0.2363 0.360 Uiso 1 1 calc R . .
H35C H 0.1047 0.0832 0.2795 0.360 Uiso 1 1 calc R . .
C36 C 0.3622(6) 0.2406(7) 0.2376(6) 0.066(3) Uani 1 1 d . . .
C37 C 0.3548(7) 0.2730(6) 0.2047(5) 0.091(4) Uani 1 1 d D . .
C38 C 0.3004(11) 0.2799(12) 0.2133(9) 0.278(18) Uani 1 1 d D . .
H38A H 0.2632 0.2516 0.1871 0.418 Uiso 1 1 calc R . .
H38B H 0.3072 0.3165 0.2132 0.418 Uiso 1 1 calc R . .
H38C H 0.2953 0.2760 0.2451 0.418 Uiso 1 1 calc R . .
C39 C 0.3449(12) 0.2428(8) 0.1520(6) 0.231(14) Uani 1 1 d D . .
H39A H 0.3745 0.2288 0.1499 0.346 Uiso 1 1 calc R . .
H39B H 0.3507 0.2680 0.1329 0.346 Uiso 1 1 calc R . .
H39C H 0.3029 0.2119 0.1386 0.346 Uiso 1 1 calc R . .
C40 C 0.4097(10) 0.3303(7) 0.2208(8) 0.260(17) Uani 1 1 d D . .
H40A H 0.3967 0.3579 0.2326 0.391 Uiso 1 1 calc R . .
H40B H 0.4260 0.3362 0.1929 0.391 Uiso 1 1 calc R . .
H40C H 0.4418 0.3338 0.2473 0.391 Uiso 1 1 calc R . .
C41 C 0.3280(5) 0.0210(6) 0.2474(5) 0.066(4) Uani 1 1 d . . .
C42 C 0.2996(5) -0.0286(5) 0.2671(5) 0.086(4) Uani 1 1 d D . .
C43 C 0.2922(10) -0.0102(7) 0.3175(6) 0.183(10) Uani 1 1 d D . .
H43A H 0.3324 0.0174 0.3404 0.275 Uiso 1 1 calc R . .
H43B H 0.2748 -0.0420 0.3289 0.275 Uiso 1 1 calc R . .
H43C H 0.2644 0.0059 0.3160 0.275 Uiso 1 1 calc R . .
C44 C 0.3378(9) -0.0574(8) 0.2707(8) 0.196(10) Uani 1 1 d D . .
H44A H 0.3211 -0.0901 0.2415 0.294 Uiso 1 1 calc R . .
H44B H 0.3368 -0.0685 0.3001 0.294 Uiso 1 1 calc R . .
H44C H 0.3804 -0.0323 0.2729 0.294 Uiso 1 1 calc R . .
C45 C 0.2366(7) -0.0672(7) 0.2300(7) 0.232(14) Uani 1 1 d D . .
H45A H 0.2134 -0.0471 0.2270 0.348 Uiso 1 1 calc R . .
H45B H 0.2140 -0.0980 0.2412 0.348 Uiso 1 1 calc R . .
H45C H 0.2419 -0.0814 0.1980 0.348 Uiso 1 1 calc R . .
C46 C 0.2641(7) 0.0443(6) 0.1388(6) 0.080(4) Uani 1 1 d . . .
C47 C 0.2050(6) 0.0169(6) 0.0941(6) 0.112(6) Uani 1 1 d D . .
C48 C 0.2168(14) -0.009(2) 0.0483(9) 0.55(5) Uani 1 1 d D . .
H48A H 0.2398 -0.0282 0.0560 0.828 Uiso 1 1 calc R . .
H48B H 0.2408 0.0196 0.0354 0.828 Uiso 1 1 calc R . .
H48C H 0.1774 -0.0355 0.0236 0.828 Uiso 1 1 calc R . .
C49 C 0.1845(11) 0.0569(8) 0.0867(10) 0.37(3) Uani 1 1 d D . .
H49A H 0.1739 0.0523 0.0516 0.557 Uiso 1 1 calc R . .
H49B H 0.2177 0.0944 0.1049 0.557 Uiso 1 1 calc R . .
H49C H 0.1482 0.0506 0.0986 0.557 Uiso 1 1 calc R . .
C50 C 0.1573(9) -0.0259(11) 0.1077(10) 0.42(3) Uani 1 1 d D . .
H50A H 0.1715 -0.0201 0.1427 0.624 Uiso 1 1 calc R . .
H50B H 0.1498 -0.0624 0.0883 0.624 Uiso 1 1 calc R . .
H50C H 0.1191 -0.0235 0.1010 0.624 Uiso 1 1 calc R . .
C51 C 0.4175(7) -0.0288(6) 0.1119(5) 0.072(4) Uani 1 1 d . . .
C52 C 0.3871(7) -0.0885(6) 0.0759(5) 0.099(5) Uani 1 1 d D . .
C53 C 0.3280(10) -0.1021(9) 0.0412(8) 0.277(18) Uani 1 1 d D . .
H53A H 0.3100 -0.0805 0.0571 0.416 Uiso 1 1 calc R . .
H53B H 0.2993 -0.1415 0.0322 0.416 Uiso 1 1 calc R . .
H53C H 0.3361 -0.0933 0.0116 0.416 Uiso 1 1 calc R . .
C54 C 0.3757(16) -0.1253(8) 0.1074(8) 0.33(2) Uani 1 1 d D . .
H54A H 0.3863 -0.1543 0.0947 0.489 Uiso 1 1 calc R . .
H54B H 0.3321 -0.1421 0.1067 0.489 Uiso 1 1 calc R . .
H54C H 0.4012 -0.1034 0.1413 0.489 Uiso 1 1 calc R . .
C55 C 0.4324(9) -0.0948(10) 0.0504(10) 0.34(3) Uani 1 1 d D . .
H55A H 0.4697 -0.0861 0.0749 0.508 Uiso 1 1 calc R . .
H55B H 0.4431 -0.0695 0.0314 0.508 Uiso 1 1 calc R . .
H55C H 0.4143 -0.1328 0.0284 0.508 Uiso 1 1 calc R . .
C56 C 0.4731(6) 0.1171(5) 0.1143(4) 0.058(3) Uani 1 1 d . . .
C57 C 0.4755(5) 0.1451(5) 0.0746(4) 0.072(4) Uani 1 1 d D . .
C58 C 0.4393(10) 0.0990(6) 0.0261(5) 0.214(13) Uani 1 1 d D . .
H58A H 0.4467 0.0678 0.0264 0.321 Uiso 1 1 calc R . .
H58B H 0.4524 0.1120 -0.0007 0.321 Uiso 1 1 calc R . .
H58C H 0.3952 0.0872 0.0210 0.321 Uiso 1 1 calc R . .
C59 C 0.5400(7) 0.1784(8) 0.0729(7) 0.175(9) Uani 1 1 d D . .
H59A H 0.5633 0.2092 0.1038 0.262 Uiso 1 1 calc R . .
H59B H 0.5390 0.1927 0.0455 0.262 Uiso 1 1 calc R . .
H59C H 0.5598 0.1551 0.0684 0.262 Uiso 1 1 calc R . .
C60 C 0.4474(10) 0.1826(8) 0.0846(7) 0.180(10) Uani 1 1 d D . .
H60A H 0.4046 0.1611 0.0845 0.270 Uiso 1 1 calc R . .
H60B H 0.4486 0.1999 0.0591 0.270 Uiso 1 1 calc R . .
H60C H 0.4709 0.2111 0.1168 0.270 Uiso 1 1 calc R . .
C61 C 0.5845(6) 0.0390(5) 0.2559(5) 0.059(3) Uani 1 1 d . . .
C62 C 0.5792(7) -0.0100(6) 0.2736(5) 0.115(6) Uani 1 1 d D . .
C63 C 0.5166(7) -0.0582(7) 0.2516(6) 0.169(9) Uani 1 1 d D . .
H63A H 0.4867 -0.0489 0.2639 0.254 Uiso 1 1 calc R . .
H63B H 0.5160 -0.0895 0.2606 0.254 Uiso 1 1 calc R . .
H63C H 0.5059 -0.0678 0.2157 0.254 Uiso 1 1 calc R . .
C64 C 0.6052(9) 0.0047(6) 0.3284(5) 0.152(8) Uani 1 1 d D . .
H64A H 0.6473 0.0354 0.3394 0.227 Uiso 1 1 calc R . .
H64B H 0.6056 -0.0273 0.3355 0.227 Uiso 1 1 calc R . .
H64C H 0.5796 0.0157 0.3459 0.227 Uiso 1 1 calc R . .
C65 C 0.6227(9) -0.0283(9) 0.2491(8) 0.223(13) Uani 1 1 d D . .
H65A H 0.6122 -0.0331 0.2140 0.334 Uiso 1 1 calc R . .
H65B H 0.6171 -0.0632 0.2533 0.334 Uiso 1 1 calc R . .
H65C H 0.6657 0.0001 0.2648 0.334 Uiso 1 1 calc R . .
C66 C 0.6546(7) 0.0805(5) 0.1606(5) 0.070(3) Uani 1 1 d . . .
C67 C 0.6902(6) 0.0638(6) 0.1260(5) 0.102(5) Uani 1 1 d D . .
C68 C 0.7393(11) 0.0556(12) 0.1545(6) 0.252(16) Uani 1 1 d D . .
H68A H 0.7773 0.0909 0.1691 0.378 Uiso 1 1 calc R . .
H68B H 0.7471 0.0291 0.1324 0.378 Uiso 1 1 calc R . .
H68C H 0.7254 0.0416 0.1806 0.378 Uiso 1 1 calc R . .
C69 C 0.7192(12) 0.1126(9) 0.1075(9) 0.270(17) Uani 1 1 d D . .
H69A H 0.7211 0.0992 0.0740 0.405 Uiso 1 1 calc R . .
H69B H 0.7609 0.1384 0.1290 0.405 Uiso 1 1 calc R . .
H69C H 0.6941 0.1314 0.1076 0.405 Uiso 1 1 calc R . .
C70 C 0.6459(8) 0.0143(8) 0.0827(7) 0.217(13) Uani 1 1 d D . .
H70A H 0.6305 -0.0184 0.0930 0.326 Uiso 1 1 calc R . .
H70B H 0.6668 0.0093 0.0576 0.326 Uiso 1 1 calc R . .
H70C H 0.6113 0.0195 0.0691 0.326 Uiso 1 1 calc R . .
C71 C 0.8015(6) 0.2060(7) 0.3332(5) 0.079(4) Uani 1 1 d . . .
C72 C 0.8610(6) 0.2012(8) 0.3443(6) 0.163(10) Uani 1 1 d D . .
C73 C 0.8816(12) 0.2003(19) 0.2983(8) 0.56(5) Uani 1 1 d D . .
H73A H 0.8483 0.1702 0.2703 0.842 Uiso 1 1 calc R . .
H73B H 0.9179 0.1947 0.3021 0.842 Uiso 1 1 calc R . .
H73C H 0.8920 0.2354 0.2926 0.842 Uiso 1 1 calc R . .
C74 C 0.8459(10) 0.1475(7) 0.3525(14) 0.51(5) Uani 1 1 d D . .
H74A H 0.8773 0.1368 0.3460 0.758 Uiso 1 1 calc R . .
H74B H 0.8055 0.1191 0.3303 0.758 Uiso 1 1 calc R . .
H74C H 0.8451 0.1513 0.3866 0.758 Uiso 1 1 calc R . .
C75 C 0.9099(7) 0.2471(7) 0.3887(6) 0.158(8) Uani 1 1 d D . .
H75A H 0.9211 0.2824 0.3832 0.238 Uiso 1 1 calc R . .
H75B H 0.9463 0.2418 0.3943 0.238 Uiso 1 1 calc R . .
H75C H 0.8941 0.2469 0.4175 0.238 Uiso 1 1 calc R . .
C76 C 0.7401(6) 0.2694(7) 0.2590(6) 0.070(4) Uani 1 1 d . . .
C77 C 0.7592(7) 0.2991(6) 0.2196(5) 0.112(5) Uani 1 1 d D . .
C78 C 0.8121(9) 0.2913(9) 0.2069(9) 0.219(12) Uani 1 1 d D . .
H78A H 0.8394 0.2943 0.2365 0.329 Uiso 1 1 calc R . .
H78B H 0.8353 0.3198 0.1934 0.329 Uiso 1 1 calc R . .
H78C H 0.7959 0.2549 0.1824 0.329 Uiso 1 1 calc R . .
C79 C 0.7796(10) 0.3604(6) 0.2413(6) 0.184(10) Uani 1 1 d D . .
H79A H 0.7447 0.3652 0.2482 0.277 Uiso 1 1 calc R . .
H79B H 0.7942 0.3789 0.2177 0.277 Uiso 1 1 calc R . .
H79C H 0.8129 0.3766 0.2718 0.277 Uiso 1 1 calc R . .
C80 C 0.7048(9) 0.2719(8) 0.1737(6) 0.208(12) Uani 1 1 d D . .
H80A H 0.6947 0.2333 0.1589 0.312 Uiso 1 1 calc R . .
H80B H 0.7157 0.2914 0.1500 0.312 Uiso 1 1 calc R . .
H80C H 0.6692 0.2734 0.1825 0.312 Uiso 1 1 calc R . .
C81 C 0.7738(5) 0.9022(5) 0.2820(5) 0.058(3) Uani 1 1 d . . .
C82 C 0.8028(6) 0.9664(5) 0.2960(5) 0.091(4) Uani 1 1 d D . .
C83 C 0.7979(8) 0.9814(6) 0.2496(5) 0.141(7) Uani 1 1 d D . .
H83A H 0.8203 0.9686 0.2296 0.212 Uiso 1 1 calc R . .
H83B H 0.8157 1.0215 0.2583 0.212 Uiso 1 1 calc R . .
H83C H 0.7545 0.9638 0.2309 0.212 Uiso 1 1 calc R . .
C84 C 0.8691(7) 0.9926(6) 0.3254(6) 0.148(7) Uani 1 1 d D . .
H84A H 0.8715 0.9803 0.3541 0.223 Uiso 1 1 calc R . .
H84B H 0.8866 1.0328 0.3364 0.223 Uiso 1 1 calc R . .
H84C H 0.8923 0.9817 0.3049 0.223 Uiso 1 1 calc R . .
C85 C 0.7675(9) 0.9834(7) 0.3284(8) 0.210(13) Uani 1 1 d D . .
H85A H 0.7325 0.9833 0.3079 0.314 Uiso 1 1 calc R . .
H85B H 0.7947 1.0206 0.3519 0.314 Uiso 1 1 calc R . .
H85C H 0.7524 0.9575 0.3463 0.314 Uiso 1 1 calc R . .
C86 C 0.6381(6) 0.8039(4) 0.3076(5) 0.058(3) Uani 1 1 d . . .
C87 C 0.5827(5) 0.8011(5) 0.3283(4) 0.068(3) Uani 1 1 d D . .
C88 C 0.6084(6) 0.8543(5) 0.3712(4) 0.093(4) Uani 1 1 d D . .
H88A H 0.6450 0.8593 0.3939 0.139 Uiso 1 1 calc R . .
H88B H 0.5772 0.8524 0.3885 0.139 Uiso 1 1 calc R . .
H88C H 0.6196 0.8855 0.3589 0.139 Uiso 1 1 calc R . .
C89 C 0.5605(6) 0.7516(5) 0.3464(5) 0.095(4) Uani 1 1 d D . .
H89A H 0.5468 0.7179 0.3189 0.143 Uiso 1 1 calc R . .
H89B H 0.5261 0.7490 0.3599 0.143 Uiso 1 1 calc R . .
H89C H 0.5943 0.7562 0.3720 0.143 Uiso 1 1 calc R . .
C90 C 0.5299(5) 0.7940(7) 0.2882(4) 0.121(6) Uani 1 1 d D . .
H90A H 0.5445 0.8254 0.2761 0.182 Uiso 1 1 calc R . .
H90B H 0.4958 0.7921 0.3018 0.182 Uiso 1 1 calc R . .
H90C H 0.5158 0.7599 0.2610 0.182 Uiso 1 1 calc R . .
C91 C 0.8514(6) 0.8774(5) 0.4263(5) 0.070(4) Uani 1 1 d . . .
C92 C 0.8637(5) 0.9170(5) 0.4770(4) 0.076(4) Uani 1 1 d D . .
C93 C 0.8049(7) 0.9086(9) 0.4887(7) 0.253(17) Uani 1 1 d D . .
H93A H 0.7799 0.9145 0.4637 0.379 Uiso 1 1 calc R . .
H93B H 0.8140 0.9349 0.5210 0.379 Uiso 1 1 calc R . .
H93C H 0.7822 0.8709 0.4892 0.379 Uiso 1 1 calc R . .
C94 C 0.9013(11) 0.9751(6) 0.4774(7) 0.223(13) Uani 1 1 d D . .
H94A H 0.9329 0.9766 0.4606 0.335 Uiso 1 1 calc R . .
H94B H 0.9212 0.9999 0.5115 0.335 Uiso 1 1 calc R . .
H94C H 0.8744 0.9864 0.4605 0.335 Uiso 1 1 calc R . .
C95 C 0.9036(10) 0.9081(9) 0.5154(5) 0.218(13) Uani 1 1 d D . .
H95A H 0.8807 0.8710 0.5170 0.326 Uiso 1 1 calc R . .
H95B H 0.9147 0.9355 0.5475 0.326 Uiso 1 1 calc R . .
H95C H 0.9411 0.9122 0.5063 0.326 Uiso 1 1 calc R . .
C96 C 0.7793(7) 0.7318(5) 0.3668(4) 0.060(3) Uani 1 1 d . . .
C97 C 0.7481(5) 0.6854(5) 0.3894(5) 0.081(4) Uani 1 1 d D . .
C98 C 0.7451(12) 0.7148(8) 0.4383(7) 0.253(16) Uani 1 1 d D . .
H98A H 0.7849 0.7477 0.4557 0.380 Uiso 1 1 calc R . .
H98B H 0.7355 0.6902 0.4579 0.380 Uiso 1 1 calc R . .
H98C H 0.7129 0.7257 0.4330 0.380 Uiso 1 1 calc R . .
C99 C 0.7865(8) 0.6572(8) 0.3962(9) 0.239(15) Uani 1 1 d D . .
H99A H 0.7837 0.6345 0.3641 0.358 Uiso 1 1 calc R . .
H99B H 0.7712 0.6337 0.4162 0.358 Uiso 1 1 calc R . .
H99C H 0.8295 0.6849 0.4128 0.358 Uiso 1 1 calc R . .
C100 C 0.6851(7) 0.6428(8) 0.3560(8) 0.249(16) Uani 1 1 d D . .
H10D H 0.6738 0.6559 0.3297 0.373 Uiso 1 1 calc R . .
H10E H 0.6550 0.6365 0.3749 0.373 Uiso 1 1 calc R . .
H10F H 0.6856 0.6082 0.3416 0.373 Uiso 1 1 calc R . .
C101 C 1.0119(6) 0.8777(5) 0.3305(4) 0.059(3) Uani 1 1 d . . .
C102 C 1.0615(5) 0.9350(5) 0.3297(4) 0.075(4) Uani 1 1 d D . .
C103 C 1.0375(7) 0.9761(6) 0.3365(6) 0.127(6) Uani 1 1 d D . .
H10G H 1.0036 0.9648 0.3076 0.191 Uiso 1 1 calc R . .
H10H H 1.0707 1.0126 0.3406 0.191 Uiso 1 1 calc R . .
H10I H 1.0226 0.9776 0.3658 0.191 Uiso 1 1 calc R . .
C104 C 1.0775(7) 0.9278(6) 0.2809(5) 0.121(6) Uani 1 1 d D . .
H10J H 1.0884 0.8980 0.2744 0.182 Uiso 1 1 calc R . .
H10K H 1.1126 0.9622 0.2826 0.182 Uiso 1 1 calc R . .
H10L H 1.0420 0.9187 0.2543 0.182 Uiso 1 1 calc R . .
C105 C 1.1190(6) 0.9541(6) 0.3713(5) 0.135(7) Uani 1 1 d D . .
H10M H 1.1089 0.9583 0.4027 0.202 Uiso 1 1 calc R . .
H10N H 1.1514 0.9895 0.3721 0.202 Uiso 1 1 calc R . .
H10O H 1.1335 0.9267 0.3657 0.202 Uiso 1 1 calc R . .
C106 C 1.0011(6) 0.7974(6) 0.4141(5) 0.077(4) Uani 1 1 d . . .
C107 C 1.0382(7) 0.8034(8) 0.4649(5) 0.116(6) Uani 1 1 d D . .
C108 C 1.0909(14) 0.8620(11) 0.4850(11) 0.48(4) Uani 1 1 d D . .
H10P H 1.1281 0.8624 0.4777 0.727 Uiso 1 1 calc R . .
H10Q H 1.0986 0.8762 0.5207 0.727 Uiso 1 1 calc R . .
H10R H 1.0801 0.8853 0.4697 0.727 Uiso 1 1 calc R . .
C109 C 1.0663(16) 0.7656(15) 0.4612(7) 0.42(4) Uani 1 1 d D . .
H10S H 1.0670 0.7524 0.4272 0.632 Uiso 1 1 calc R . .
H10T H 1.0417 0.7342 0.4709 0.632 Uiso 1 1 calc R . .
H10U H 1.1084 0.7857 0.4830 0.632 Uiso 1 1 calc R . .
C110 C 0.9980(12) 0.7939(17) 0.4978(9) 0.36(3) Uani 1 1 d D . .
H11A H 0.9736 0.7542 0.4913 0.541 Uiso 1 1 calc R . .
H11B H 0.9704 0.8095 0.4920 0.541 Uiso 1 1 calc R . .
H11C H 1.0234 0.8116 0.5321 0.541 Uiso 1 1 calc R . .
C111 C 1.0716(5) 0.7293(6) 0.2675(6) 0.064(3) Uani 1 1 d . . .
C112 C 1.1387(6) 0.7384(6) 0.2810(5) 0.090(4) Uani 1 1 d D . .
C113 C 1.1543(7) 0.7331(10) 0.3306(6) 0.186(11) Uani 1 1 d D . .
H11D H 1.1509 0.7609 0.3553 0.279 Uiso 1 1 calc R . .
H11E H 1.1965 0.7387 0.3389 0.279 Uiso 1 1 calc R . .
H11F H 1.1257 0.6963 0.3301 0.279 Uiso 1 1 calc R . .
C114 C 1.1810(7) 0.7943(8) 0.2785(9) 0.213(13) Uani 1 1 d D . .
H11G H 1.1710 0.7943 0.2447 0.320 Uiso 1 1 calc R . .
H11H H 1.2239 0.8019 0.2887 0.320 Uiso 1 1 calc R . .
H11I H 1.1755 0.8227 0.3003 0.320 Uiso 1 1 calc R . .
C115 C 1.1467(8) 0.6968(9) 0.2428(7) 0.209(12) Uani 1 1 d D . .
H11J H 1.1191 0.6594 0.2417 0.314 Uiso 1 1 calc R . .
H11K H 1.1895 0.7037 0.2518 0.314 Uiso 1 1 calc R . .
H11L H 1.1368 0.7005 0.2105 0.314 Uiso 1 1 calc R . .
C116 C 0.9142(5) 0.6314(6) 0.2598(7) 0.063(3) Uani 1 1 d . . .
C117 C 0.8892(7) 0.5782(6) 0.2738(7) 0.115(5) Uani 1 1 d D . .
C118 C 0.9450(9) 0.5722(11) 0.2914(13) 0.35(3) Uani 1 1 d D . .
H11M H 0.9778 0.5927 0.2780 0.529 Uiso 1 1 calc R . .
H11N H 0.9343 0.5332 0.2804 0.529 Uiso 1 1 calc R . .
H11O H 0.9593 0.5868 0.3274 0.529 Uiso 1 1 calc R . .
C119 C 0.8449(13) 0.5299(7) 0.2282(8) 0.288(18) Uani 1 1 d D . .
H11P H 0.8398 0.4955 0.2333 0.432 Uiso 1 1 calc R . .
H11Q H 0.8614 0.5338 0.2001 0.432 Uiso 1 1 calc R . .
H11R H 0.8049 0.5292 0.2218 0.432 Uiso 1 1 calc R . .
C120 C 0.8523(11) 0.5790(9) 0.3105(9) 0.231(14) Uani 1 1 d D . .
H12A H 0.8394 0.6072 0.3107 0.346 Uiso 1 1 calc R . .
H12B H 0.8778 0.5876 0.3433 0.346 Uiso 1 1 calc R . .
H12C H 0.8159 0.5429 0.3011 0.346 Uiso 1 1 calc R . .
C121 C 0.9974(5) 0.7486(5) 0.1171(6) 0.068(4) Uani 1 1 d . . .
C122 C 1.0555(7) 0.7913(6) 0.1071(5) 0.101(5) Uani 1 1 d D . .
C123 C 1.0996(10) 0.7680(10) 0.1032(10) 0.266(18) Uani 1 1 d D . .
H12D H 1.0960 0.7455 0.1247 0.399 Uiso 1 1 calc R . .
H12E H 1.1419 0.7982 0.1131 0.399 Uiso 1 1 calc R . .
H12F H 1.0896 0.7451 0.0691 0.399 Uiso 1 1 calc R . .
C124 C 1.0862(9) 0.8447(7) 0.1512(6) 0.212(12) Uani 1 1 d D . .
H12G H 1.0631 0.8650 0.1489 0.317 Uiso 1 1 calc R . .
H12H H 1.1286 0.8675 0.1510 0.317 Uiso 1 1 calc R . .
H12I H 1.0867 0.8358 0.1817 0.317 Uiso 1 1 calc R . .
C125 C 1.0396(7) 0.8042(7) 0.0607(6) 0.159(8) Uani 1 1 d D . .
H12J H 1.0175 0.7699 0.0326 0.238 Uiso 1 1 calc R . .
H12K H 1.0775 0.8292 0.0551 0.238 Uiso 1 1 calc R . .
H12L H 1.0134 0.8217 0.0645 0.238 Uiso 1 1 calc R . .
C126 C 0.9373(6) 0.6010(5) 0.0890(7) 0.077(4) Uani 1 1 d . . .
C127 C 0.9541(7) 0.5545(6) 0.0664(6) 0.105(5) Uani 1 1 d D . .
C128 C 0.9251(14) 0.5314(11) 0.0120(7) 0.31(2) Uani 1 1 d D . .
H12M H 0.8802 0.5155 0.0052 0.472 Uiso 1 1 calc R . .
H12N H 0.9355 0.5028 -0.0026 0.472 Uiso 1 1 calc R . .
H12O H 0.9404 0.5610 -0.0023 0.472 Uiso 1 1 calc R . .
C129 C 0.9304(17) 0.5097(10) 0.0890(11) 0.34(3) Uani 1 1 d D . .
H12P H 0.9080 0.5183 0.1117 0.513 Uiso 1 1 calc R . .
H12Q H 0.9651 0.5074 0.1069 0.513 Uiso 1 1 calc R . .
H12R H 0.9026 0.4744 0.0630 0.513 Uiso 1 1 calc R . .
C130 C 1.0224(8) 0.5799(10) 0.0799(12) 0.36(3) Uani 1 1 d D . .
H13D H 1.0402 0.6144 0.1075 0.541 Uiso 1 1 calc R . .
H13E H 1.0367 0.5877 0.0517 0.541 Uiso 1 1 calc R . .
H13F H 1.0351 0.5545 0.0894 0.541 Uiso 1 1 calc R . .
C131 C 0.8197(7) 0.6630(6) -0.0314(4) 0.071(4) Uani 1 1 d . . .
C132 C 0.8303(6) 0.6550(7) -0.0837(5) 0.105(5) Uani 1 1 d D . .
C133 C 0.8991(7) 0.6874(11) -0.0787(7) 0.223(14) Uani 1 1 d D . .
H13G H 0.9164 0.7243 -0.0548 0.335 Uiso 1 1 calc R . .
H13H H 0.9047 0.6904 -0.1107 0.335 Uiso 1 1 calc R . .
H13I H 0.9203 0.6681 -0.0676 0.335 Uiso 1 1 calc R . .
C134 C 0.7947(10) 0.6720(10) -0.1161(6) 0.216(13) Uani 1 1 d D . .
H13J H 0.7508 0.6515 -0.1188 0.324 Uiso 1 1 calc R . .
H13K H 0.8010 0.6640 -0.1488 0.324 Uiso 1 1 calc R . .
H13L H 0.8091 0.7116 -0.1019 0.324 Uiso 1 1 calc R . .
C135 C 0.8109(15) 0.5943(8) -0.1055(8) 0.30(2) Uani 1 1 d D . .
H13M H 0.8372 0.5848 -0.0852 0.454 Uiso 1 1 calc R . .
H13N H 0.8150 0.5866 -0.1389 0.454 Uiso 1 1 calc R . .
H13O H 0.7679 0.5723 -0.1064 0.454 Uiso 1 1 calc R . .
C136 C 0.7304(6) 0.5751(5) 0.0309(5) 0.070(3) Uani 1 1 d . . .
C137 C 0.6859(6) 0.5133(5) 0.0112(6) 0.106(5) Uani 1 1 d D . .
C138 C 0.6197(7) 0.4999(7) -0.0053(10) 0.236(14) Uani 1 1 d D . .
H13P H 0.6072 0.5133 0.0230 0.355 Uiso 1 1 calc R . .
H13Q H 0.5939 0.4599 -0.0202 0.355 Uiso 1 1 calc R . .
H13R H 0.6150 0.5177 -0.0295 0.355 Uiso 1 1 calc R . .
C139 C 0.6931(13) 0.4878(9) 0.0489(10) 0.46(4) Uani 1 1 d D . .
H13S H 0.7321 0.4866 0.0526 0.695 Uiso 1 1 calc R . .
H13T H 0.6589 0.4502 0.0387 0.695 Uiso 1 1 calc R . .
H13U H 0.6931 0.5096 0.0803 0.695 Uiso 1 1 calc R . .
C140 C 0.7001(12) 0.4878(9) -0.0334(11) 0.39(3) Uani 1 1 d D . .
H14D H 0.7383 0.5152 -0.0369 0.592 Uiso 1 1 calc R . .
H14E H 0.6662 0.4753 -0.0627 0.592 Uiso 1 1 calc R . .
H14F H 0.7051 0.4563 -0.0298 0.592 Uiso 1 1 calc R . .
C141 C 0.7424(6) 0.7944(5) 0.0491(4) 0.059(3) Uani 1 1 d . . .
C142 C 0.7596(6) 0.8478(6) 0.0340(5) 0.094(4) Uani 1 1 d D . .
C143 C 0.8185(6) 0.8650(6) 0.0181(6) 0.119(5) Uani 1 1 d D . .
H14G H 0.8516 0.8693 0.0441 0.178 Uiso 1 1 calc R . .
H14H H 0.8300 0.9001 0.0121 0.178 Uiso 1 1 calc R . .
H14I H 0.8117 0.8367 -0.0121 0.178 Uiso 1 1 calc R . .
C144 C 0.7693(10) 0.8939(7) 0.0793(8) 0.256(17) Uani 1 1 d D . .
H14J H 0.7331 0.8815 0.0917 0.384 Uiso 1 1 calc R . .
H14K H 0.7752 0.9265 0.0703 0.384 Uiso 1 1 calc R . .
H14L H 0.8058 0.9030 0.1049 0.384 Uiso 1 1 calc R . .
C145 C 0.7045(7) 0.8336(9) -0.0074(8) 0.230(14) Uani 1 1 d D . .
H14M H 0.7106 0.8195 -0.0391 0.345 Uiso 1 1 calc R . .
H14N H 0.7005 0.8668 -0.0059 0.345 Uiso 1 1 calc R . .
H14O H 0.6671 0.8055 -0.0038 0.345 Uiso 1 1 calc R . .
C146 C 0.6138(6) 0.6568(5) -0.0125(4) 0.057(3) Uani 1 1 d . . .
C147 C 0.5588(5) 0.6266(4) -0.0609(4) 0.063(3) Uani 1 1 d D . .
C148 C 0.5390(8) 0.6684(6) -0.0690(5) 0.139(7) Uani 1 1 d D . .
H14P H 0.5123 0.6713 -0.0482 0.209 Uiso 1 1 calc R . .
H14Q H 0.5164 0.6566 -0.1035 0.209 Uiso 1 1 calc R . .
H14R H 0.5755 0.7044 -0.0603 0.209 Uiso 1 1 calc R . .
C149 C 0.5058(6) 0.5786(6) -0.0537(5) 0.129(6) Uani 1 1 d D . .
H14S H 0.5215 0.5564 -0.0410 0.194 Uiso 1 1 calc R . .
H14T H 0.4743 0.5556 -0.0852 0.194 Uiso 1 1 calc R . .
H14U H 0.4877 0.5930 -0.0302 0.194 Uiso 1 1 calc R . .
C150 C 0.5779(5) 0.6047(5) -0.1047(4) 0.089(4) Uani 1 1 d D . .
H15D H 0.6123 0.6352 -0.1091 0.134 Uiso 1 1 calc R . .
H15E H 0.5430 0.5867 -0.1344 0.134 Uiso 1 1 calc R . .
H15F H 0.5908 0.5779 -0.0988 0.134 Uiso 1 1 calc R . .
C151 C 0.5905(6) 0.7880(6) 0.1268(5) 0.067(3) Uani 1 1 d . . .
C152 C 0.5426(6) 0.8062(6) 0.1094(4) 0.088(4) Uani 1 1 d D . .
C153 C 0.5047(8) 0.7707(8) 0.0568(5) 0.175(10) Uani 1 1 d D . .
H15G H 0.5322 0.7684 0.0367 0.262 Uiso 1 1 calc R . .
H15H H 0.4810 0.7871 0.0437 0.262 Uiso 1 1 calc R . .
H15I H 0.4764 0.7336 0.0560 0.262 Uiso 1 1 calc R . .
C154 C 0.5795(7) 0.8657(7) 0.1101(7) 0.149(7) Uani 1 1 d D . .
H15J H 0.6056 0.8893 0.1435 0.224 Uiso 1 1 calc R . .
H15K H 0.5511 0.8790 0.0994 0.224 Uiso 1 1 calc R . .
H15L H 0.6054 0.8668 0.0878 0.224 Uiso 1 1 calc R . .
C155 C 0.5046(7) 0.8070(7) 0.1454(5) 0.114(5) Uani 1 1 d D . .
H15M H 0.4792 0.7693 0.1448 0.172 Uiso 1 1 calc R . .
H15N H 0.4780 0.8225 0.1359 0.172 Uiso 1 1 calc R . .
H15O H 0.5322 0.8297 0.1785 0.172 Uiso 1 1 calc R . .
C156 C 0.5866(5) 0.6713(6) 0.1612(5) 0.063(3) Uani 1 1 d . . .
C157 C 0.5358(6) 0.6199(5) 0.1672(5) 0.086(4) Uani 1 1 d D . .
C158 C 0.4783(6) 0.6271(6) 0.1603(7) 0.139(7) Uani 1 1 d D . .
H15P H 0.4824 0.6550 0.1896 0.208 Uiso 1 1 calc R . .
H15Q H 0.4421 0.5919 0.1552 0.208 Uiso 1 1 calc R . .
H15R H 0.4734 0.6389 0.1316 0.208 Uiso 1 1 calc R . .
C159 C 0.5561(7) 0.6197(6) 0.2194(5) 0.118(6) Uani 1 1 d D . .
H15S H 0.5947 0.6178 0.2241 0.177 Uiso 1 1 calc R . .
H15T H 0.5242 0.5876 0.2242 0.177 Uiso 1 1 calc R . .
H15U H 0.5623 0.6535 0.2433 0.177 Uiso 1 1 calc R . .
C160 C 0.5207(7) 0.5665(5) 0.1285(5) 0.126(6) Uani 1 1 d D . .
H16A H 0.5084 0.5685 0.0957 0.189 Uiso 1 1 calc R . .
H16B H 0.4868 0.5357 0.1330 0.189 Uiso 1 1 calc R . .
H16C H 0.5570 0.5611 0.1318 0.189 Uiso 1 1 calc R . .
N1 N 0.5118(5) 0.0801(4) 0.4228(4) 0.068(3) Uani 1 1 d . . .
N2 N 0.8158(5) 0.7452(4) 0.1794(4) 0.082(3) Uani 1 1 d . . .
H2A H 0.8254 0.7298 0.1527 0.098 Uiso 1 1 calc R . .
H2B H 0.7833 0.7506 0.1678 0.098 Uiso 1 1 calc R . .
N3 N 0.5486(5) 0.2139(5) 0.3189(4) 0.092(4) Uani 1 1 d . . .
H3D H 0.5891 0.2236 0.3318 0.111 Uiso 1 1 calc R . .
H3E H 0.5377 0.2335 0.3419 0.111 Uiso 1 1 calc R . .
O80 O 0.5880(3) 0.0350(3) 0.4750(3) 0.079(3) Uani 1 1 d . . .
O81 O 0.5798(4) -0.0162(4) 0.5254(3) 0.082(3) Uani 1 1 d . . .
O82 O 0.5410(4) 0.0933(3) 0.5320(3) 0.083(3) Uani 1 1 d . . .
O83 O 0.5343(4) 0.0431(4) 0.5839(3) 0.082(3) Uani 1 1 d . . .
S1 S 0.9856(5) 0.9898(4) 0.1259(4) 0.271(5) Uani 1 1 d D . .
C200 C 0.6082(6) 0.0127(5) 0.5003(5) 0.066(3) Uani 1 1 d . . .
C201 C 0.6767(5) 0.0237(5) 0.5054(4) 0.063(3) Uani 1 1 d . . .
C202 C 0.6990(8) 0.0386(9) 0.4629(6) 0.151(8) Uani 1 1 d . . .
H20D H 0.6640 0.0210 0.4334 0.227 Uiso 1 1 calc R . .
H20E H 0.7290 0.0259 0.4571 0.227 Uiso 1 1 calc R . .
H20F H 0.7185 0.0787 0.4707 0.227 Uiso 1 1 calc R . .
C203 C 0.6861(8) -0.0224(9) 0.5165(8) 0.168(8) Uani 1 1 d . . .
H20G H 0.6607 -0.0367 0.5376 0.252 Uiso 1 1 calc R . .
H20H H 0.7296 -0.0081 0.5335 0.252 Uiso 1 1 calc R . .
H20I H 0.6742 -0.0521 0.4858 0.252 Uiso 1 1 calc R . .
C204 C 0.7191(7) 0.0752(8) 0.5511(6) 0.147(7) Uani 1 1 d . . .
H20J H 0.7031 0.1015 0.5542 0.221 Uiso 1 1 calc R . .
H20K H 0.7608 0.0924 0.5474 0.221 Uiso 1 1 calc R . .
H20L H 0.7204 0.0642 0.5805 0.221 Uiso 1 1 calc R . .
C205 C 0.5504(5) 0.0895(6) 0.5746(6) 0.070(4) Uani 1 1 d . . .
C206 C 0.5853(5) 0.1435(5) 0.6206(5) 0.069(3) Uani 1 1 d . . .
C207 C 0.6536(6) 0.1597(6) 0.6308(6) 0.119(6) Uani 1 1 d . . .
H20M H 0.6603 0.1311 0.6400 0.178 Uiso 1 1 calc R . .
H20N H 0.6777 0.1948 0.6577 0.178 Uiso 1 1 calc R . .
H20O H 0.6666 0.1634 0.6012 0.178 Uiso 1 1 calc R . .
C208 C 0.5633(8) 0.1335(7) 0.6660(5) 0.127(6) Uani 1 1 d . . .
H20P H 0.5182 0.1143 0.6567 0.191 Uiso 1 1 calc R . .
H20Q H 0.5789 0.1690 0.6918 0.191 Uiso 1 1 calc R . .
H20R H 0.5790 0.1110 0.6782 0.191 Uiso 1 1 calc R . .
C209 C 0.5754(6) 0.1903(6) 0.6097(5) 0.093(4) Uani 1 1 d . . .
H20S H 0.5833 0.1929 0.5782 0.139 Uiso 1 1 calc R . .
H20T H 0.6038 0.2252 0.6359 0.139 Uiso 1 1 calc R . .
H20U H 0.5329 0.1824 0.6080 0.139 Uiso 1 1 calc R . .
C210 C 0.4660(11) 0.0873(10) 0.4030(9) 0.175(10) Uani 1 1 d . . .
H210 H 0.4287 0.0722 0.4117 0.210 Uiso 1 1 calc R . .
C211 C 0.4701(13) 0.1174(11) 0.3687(8) 0.196(11) Uani 1 1 d . . .
H211 H 0.4360 0.1223 0.3568 0.235 Uiso 1 1 calc R . .
C212 C 0.5180(5) 0.1375(5) 0.3536(4) 0.052(3) Uani 1 1 d . . .
C213 C 0.5681(8) 0.1432(8) 0.3844(7) 0.160(9) Uani 1 1 d . . .
H213 H 0.6082 0.1661 0.3829 0.191 Uiso 1 1 calc R . .
C214 C 0.5602(10) 0.1144(9) 0.4191(7) 0.193(12) Uani 1 1 d . . .
H214 H 0.5968 0.1229 0.4422 0.232 Uiso 1 1 calc R . .
C215 C 0.5139(6) 0.1597(6) 0.3116(5) 0.091(4) Uani 1 1 d . . .
H21A H 0.5241 0.1390 0.2851 0.110 Uiso 1 1 calc R . .
H21B H 0.4703 0.1502 0.2989 0.110 Uiso 1 1 calc R . .
C216 C 0.5434(7) 0.2317(6) 0.2725(5) 0.094(5) Uani 1 1 d . . .
H21C H 0.5584 0.2127 0.2489 0.113 Uiso 1 1 calc R . .
H21D H 0.4992 0.2180 0.2570 0.113 Uiso 1 1 calc R . .
C217 C 0.5736(10) 0.2859(9) 0.2790(7) 0.158(7) Uani 1 1 d . . .
H21E H 0.6178 0.3005 0.2953 0.189 Uiso 1 1 calc R . .
H21F H 0.5574 0.3053 0.3010 0.189 Uiso 1 1 calc R . .
C218 C 0.5670(9) 0.2993(8) 0.2274(6) 0.134(7) Uani 1 1 d . . .
H21G H 0.5816 0.2789 0.2047 0.160 Uiso 1 1 calc R . .
H21H H 0.5231 0.2866 0.2117 0.160 Uiso 1 1 calc R . .
C219 C 0.6025(11) 0.3580(11) 0.2357(9) 0.204(11) Uani 1 1 d . . .
H21I H 0.6463 0.3703 0.2513 0.245 Uiso 1 1 calc R . .
H21J H 0.5882 0.3780 0.2590 0.245 Uiso 1 1 calc R . .
C220 C 0.5980(12) 0.3741(12) 0.1889(10) 0.29(2) Uani 1 1 d . . .
H22A H 0.5538 0.3609 0.1739 0.350 Uiso 1 1 calc R . .
H22B H 0.6109 0.3524 0.1658 0.350 Uiso 1 1 calc R . .
C221 C 0.6346(11) 0.4372(10) 0.1901(9) 0.195(10) Uani 1 1 d . . .
H22C H 0.6789 0.4522 0.2065 0.234 Uiso 1 1 calc R . .
H22D H 0.6307 0.4376 0.1559 0.234 Uiso 1 1 calc R . .
C222 C 0.6123(10) 0.4738(13) 0.2159(10) 0.178(10) Uani 1 1 d . . .
H22E H 0.5742 0.4681 0.1940 0.213 Uiso 1 1 calc R . .
H22F H 0.6025 0.4646 0.2454 0.213 Uiso 1 1 calc R . .
C223 C 0.6555(11) 0.5261(11) 0.2291(12) 0.27(2) Uani 1 1 d . . .
H22G H 0.6913 0.5301 0.2527 0.328 Uiso 1 1 calc R . .
H22H H 0.6395 0.5484 0.2479 0.328 Uiso 1 1 calc R . .
C224 C 0.6822(8) 0.5557(8) 0.1914(7) 0.170(9) Uani 1 1 d . . .
H22I H 0.7024 0.5365 0.1744 0.204 Uiso 1 1 calc R . .
H22J H 0.6472 0.5508 0.1663 0.204 Uiso 1 1 calc R . .
C225 C 0.7256(7) 0.6135(7) 0.2119(6) 0.127(6) Uani 1 1 d . . .
H22K H 0.7632 0.6168 0.2323 0.152 Uiso 1 1 calc R . .
H22L H 0.7082 0.6306 0.2347 0.152 Uiso 1 1 calc R . .
C226 C 0.7462(7) 0.6493(6) 0.1802(6) 0.110(5) Uani 1 1 d . . .
H22M H 0.7602 0.6314 0.1549 0.132 Uiso 1 1 calc R . .
H22N H 0.7103 0.6512 0.1629 0.132 Uiso 1 1 calc R . .
C227 C 0.7948(6) 0.7044(5) 0.2065(4) 0.069(3) Uani 1 1 d . . .
H22O H 0.8311 0.7017 0.2216 0.083 Uiso 1 1 calc R . .
H22P H 0.7816 0.7203 0.2337 0.083 Uiso 1 1 calc R . .
C228 C 0.8694(6) 0.7997(5) 0.2083(5) 0.085(4) Uani 1 1 d . . .
H22Q H 0.9045 0.7933 0.2192 0.102 Uiso 1 1 calc R . .
H22R H 0.8596 0.8144 0.2383 0.102 Uiso 1 1 calc R . .
C229 C 0.9145(15) 0.9347(10) 0.1879(13) 0.26(2) Uani 1 1 d . . .
H229 H 0.9096 0.9659 0.2017 0.307 Uiso 1 1 calc R . .
C230 C 0.8915(10) 0.8924(9) 0.2039(8) 0.157(8) Uani 1 1 d . . .
H230 H 0.8739 0.8963 0.2302 0.189 Uiso 1 1 calc R . .
C231 C 0.8913(5) 0.8440(5) 0.1855(5) 0.064(3) Uani 1 1 d . . .
C232 C 0.9202(9) 0.8435(8) 0.1495(7) 0.131(6) Uani 1 1 d . . .
H232 H 0.9234 0.8117 0.1345 0.157 Uiso 1 1 calc R . .
C233 C 0.9450(10) 0.8898(12) 0.1349(10) 0.178(10) Uani 1 1 d . . .
H233 H 0.9642 0.8876 0.1093 0.213 Uiso 1 1 calc R . .
C234 C 0.9442(9) 0.9358(9) 0.1533(10) 0.150(9) Uani 1 1 d . . .
C400 C 0.4655(9) 0.5538(8) 0.3086(7) 0.332(11) Uani 1 1 d GU . .
C401 C 0.4606(11) 0.5033(9) 0.2808(10) 0.331(11) Uani 1 1 d GDU . .
H401 H 0.4864 0.4899 0.2936 0.397 Uiso 1 1 calc R . .
C402 C 0.4171(13) 0.4728(7) 0.2338(10) 0.330(11) Uani 1 1 d GU . .
H402 H 0.4138 0.4390 0.2152 0.396 Uiso 1 1 calc R . .
C403 C 0.3785(10) 0.4928(11) 0.2147(7) 0.328(11) Uani 1 1 d GU . .
H403 H 0.3494 0.4724 0.1832 0.394 Uiso 1 1 calc R . .
C404 C 0.3834(10) 0.5434(12) 0.2425(10) 0.328(11) Uani 1 1 d GU . .
H404 H 0.3576 0.5568 0.2297 0.394 Uiso 1 1 calc R . .
C405 C 0.4269(11) 0.5739(7) 0.2895(9) 0.328(11) Uani 1 1 d GDU . .
H405 H 0.4302 0.6077 0.3082 0.394 Uiso 1 1 calc R . .
C406 C 0.5018(17) 0.5791(14) 0.3482(14) 0.352(12) Uani 1 1 d DU . .
H40D H 0.4993 0.6127 0.3624 0.527 Uiso 1 1 calc R . .
H40E H 0.5434 0.5891 0.3450 0.527 Uiso 1 1 calc R . .
H40F H 0.4927 0.5564 0.3695 0.527 Uiso 1 1 calc R . .
C410 C 0.7829(14) 0.6397(12) 0.7336(12) 0.53(2) Uani 1 1 d GDU . .
C411 C 0.8476(13) 0.6614(11) 0.7511(8) 0.53(2) Uani 1 1 d GDU . .
H411 H 0.8743 0.6992 0.7566 0.636 Uiso 1 1 calc R . .
C412 C 0.8723(12) 0.6267(17) 0.7604(8) 0.53(2) Uani 1 1 d GU . .
H412 H 0.9155 0.6413 0.7721 0.636 Uiso 1 1 calc R . .
C413 C 0.8323(19) 0.5703(16) 0.7521(11) 0.53(2) Uani 1 1 d GU . .
H413 H 0.8488 0.5471 0.7583 0.633 Uiso 1 1 calc R . .
C414 C 0.7677(18) 0.5486(10) 0.7346(8) 0.52(2) Uani 1 1 d GU . .
H414 H 0.7409 0.5109 0.7290 0.630 Uiso 1 1 calc R . .
C415 C 0.7430(11) 0.5833(13) 0.7253(9) 0.53(2) Uani 1 1 d GDU . .
H415 H 0.6997 0.5688 0.7136 0.631 Uiso 1 1 calc R . .
C416 C 0.766(2) 0.6574(18) 0.6906(12) 0.55(2) Uani 1 1 d DU . .
H41A H 0.7212 0.6374 0.6762 0.819 Uiso 1 1 calc R . .
H41B H 0.7860 0.6493 0.6658 0.819 Uiso 1 1 calc R . .
H41C H 0.7798 0.6971 0.7023 0.819 Uiso 1 1 calc R . .
C420 C 0.9029(13) 0.6288(9) 0.5363(9) 0.446(14) Uani 1 1 d GU . .
C421 C 0.9298(12) 0.6166(11) 0.5753(12) 0.445(14) Uani 1 1 d GDU . .
H421 H 0.9665 0.6140 0.5757 0.534 Uiso 1 1 calc R . .
C422 C 0.902(2) 0.6084(10) 0.6137(9) 0.447(14) Uani 1 1 d GU . .
H422 H 0.9199 0.6002 0.6398 0.536 Uiso 1 1 calc R . .
C423 C 0.847(2) 0.6123(9) 0.6131(11) 0.448(14) Uani 1 1 d GU . .
H423 H 0.8285 0.6068 0.6388 0.538 Uiso 1 1 calc R . .
C424 C 0.8202(12) 0.6245(11) 0.5741(16) 0.450(14) Uani 1 1 d GU . .
H424 H 0.7835 0.6271 0.5737 0.540 Uiso 1 1 calc R . .
C425 C 0.8481(14) 0.6327(10) 0.5357(11) 0.448(14) Uani 1 1 d GDU . .
H425 H 0.8301 0.6409 0.5096 0.537 Uiso 1 1 calc R . .
C426 C 0.921(2) 0.6279(16) 0.5018(16) 0.443(14) Uani 1 1 d DU . .
H42A H 0.8981 0.6378 0.4788 0.664 Uiso 1 1 calc R . .
H42B H 0.9144 0.5908 0.4859 0.664 Uiso 1 1 calc R . .
H42C H 0.9647 0.6543 0.5115 0.664 Uiso 1 1 calc R . .
C430 C 0.0714(14) 0.5237(14) 0.3080(15) 0.799(17) Uani 1 1 d GU . .
C431 C 0.0229(19) 0.4748(18) 0.3094(18) 0.800(17) Uani 1 1 d GDU . .
H431 H 0.0220 0.4677 0.3396 0.960 Uiso 1 1 calc R . .
C432 C -0.0244(13) 0.4367(11) 0.266(2) 0.798(17) Uani 1 1 d GU . .
H432 H -0.0568 0.4040 0.2667 0.958 Uiso 1 1 calc R . .
C433 C -0.0231(17) 0.4474(18) 0.2207(19) 0.795(17) Uani 1 1 d GU . .
H433 H -0.0547 0.4219 0.1915 0.954 Uiso 1 1 calc R . .
C434 C 0.025(2) 0.496(2) 0.2192(15) 0.794(17) Uani 1 1 d GU . .
H434 H 0.0263 0.5034 0.1891 0.953 Uiso 1 1 calc R . .
C435 C 0.0727(17) 0.5344(14) 0.2629(19) 0.796(17) Uani 1 1 d GDU . .
H435 H 0.1051 0.5671 0.2619 0.955 Uiso 1 1 calc R . .
C436 C 0.111(2) 0.563(2) 0.350(4) 0.806(18) Uani 1 1 d DU . .
H43D H 0.1453 0.5912 0.3428 1.210 Uiso 1 1 calc R . .
H43E H 0.1280 0.5465 0.3705 1.210 Uiso 1 1 calc R . .
H43F H 0.0904 0.5800 0.3679 1.210 Uiso 1 1 calc R . .
C440 C 0.2372(10) 0.5863(9) 0.1840(8) 0.380(10) Uani 1 1 d GU . .
C441 C 0.2974(12) 0.6111(12) 0.1785(10) 0.383(10) Uani 1 1 d GDU . .
H441 H 0.3044 0.5996 0.1477 0.459 Uiso 1 1 calc R . .
C442 C 0.3473(9) 0.6531(11) 0.2189(13) 0.384(10) Uani 1 1 d GU . .
H442 H 0.3876 0.6696 0.2153 0.461 Uiso 1 1 calc R . .
C443 C 0.3369(13) 0.6703(10) 0.2649(11) 0.381(10) Uani 1 1 d GU . .
H443 H 0.3702 0.6984 0.2920 0.458 Uiso 1 1 calc R . .
C444 C 0.2767(16) 0.6455(12) 0.2704(8) 0.378(10) Uani 1 1 d GU . .
H444 H 0.2697 0.6571 0.3012 0.453 Uiso 1 1 calc R . .
C445 C 0.2268(11) 0.6035(12) 0.2299(10) 0.379(10) Uani 1 1 d GDU . .
H445 H 0.1865 0.5870 0.2336 0.455 Uiso 1 1 calc R . .
C446 C 0.1827(16) 0.5496(16) 0.1384(15) 0.379(12) Uani 1 1 d DU . .
H44D H 0.1446 0.5357 0.1482 0.568 Uiso 1 1 calc R . .
H44E H 0.1877 0.5186 0.1209 0.568 Uiso 1 1 calc R . .
H44F H 0.1806 0.5710 0.1169 0.568 Uiso 1 1 calc R . .
C450 C 0.0307(8) 0.1492(8) 0.3557(9) 0.368(12) Uani 1 1 d GDU . .
C451 C 0.0009(7) 0.1171(6) 0.3054(10) 0.367(12) Uani 1 1 d GDU . .
H451 H -0.0161 0.0782 0.2954 0.440 Uiso 1 1 calc R . .
C452 C -0.0033(9) 0.1433(11) 0.2700(8) 0.368(12) Uani 1 1 d GU . .
H452 H -0.0232 0.1219 0.2364 0.441 Uiso 1 1 calc R . .
C453 C 0.0222(10) 0.2015(12) 0.2850(11) 0.366(12) Uani 1 1 d GU . .
H453 H 0.0193 0.2190 0.2614 0.439 Uiso 1 1 calc R . .
C454 C 0.0519(8) 0.2335(6) 0.3353(12) 0.364(12) Uani 1 1 d GU . .
H454 H 0.0690 0.2724 0.3453 0.437 Uiso 1 1 calc R . .
C455 C 0.0562(8) 0.2073(7) 0.3707(9) 0.365(12) Uani 1 1 d GDU . .
H455 H 0.0761 0.2287 0.4043 0.438 Uiso 1 1 calc R . .
C456 C 0.0308(14) 0.1218(13) 0.3927(13) 0.391(13) Uani 1 1 d DU . .
H45D H 0.0534 0.1497 0.4253 0.586 Uiso 1 1 calc R . .
H45E H 0.0506 0.0989 0.3852 0.586 Uiso 1 1 calc R . .
H45F H -0.0117 0.0987 0.3922 0.586 Uiso 1 1 calc R . .
C460 C 0.6854(9) 0.3356(8) 0.0648(7) 0.303(9) Uani 1 1 d GU . .
C461 C 0.6926(11) 0.2889(7) 0.0443(6) 0.303(9) Uani 1 1 d GDU . .
H461 H 0.6577 0.2552 0.0240 0.364 Uiso 1 1 calc R . .
C462 C 0.7519(14) 0.2927(10) 0.0540(8) 0.305(9) Uani 1 1 d GU . .
H462 H 0.7567 0.2614 0.0403 0.366 Uiso 1 1 calc R . .
C463 C 0.8040(10) 0.3431(13) 0.0843(9) 0.304(9) Uani 1 1 d GU . .
H463 H 0.8436 0.3456 0.0909 0.365 Uiso 1 1 calc R . .
C464 C 0.7968(10) 0.3898(9) 0.1048(6) 0.302(9) Uani 1 1 d GU . .
H464 H 0.8317 0.4235 0.1251 0.362 Uiso 1 1 calc R . .
C465 C 0.7375(12) 0.3861(7) 0.0951(6) 0.299(9) Uani 1 1 d GDU . .
H465 H 0.7327 0.4173 0.1088 0.359 Uiso 1 1 calc R . .
C466 C 0.6342(16) 0.3304(12) 0.0605(12) 0.315(10) Uani 1 1 d DU . .
H46A H 0.6369 0.3660 0.0770 0.472 Uiso 1 1 calc R . .
H46B H 0.6117 0.3034 0.0755 0.472 Uiso 1 1 calc R . .
H46C H 0.6125 0.3177 0.0256 0.472 Uiso 1 1 calc R . .
C470 C 0.083(2) 0.732(2) 0.8825(14) 0.85(2) Uani 1 1 d GU . .
C471 C 0.1317(15) 0.7678(18) 0.9261(19) 0.85(2) Uani 1 1 d GDU . .
H471 H 0.1627 0.8023 0.9268 1.019 Uiso 1 1 calc R . .
C472 C 0.134(2) 0.752(3) 0.9686(13) 0.85(2) Uani 1 1 d GU . .
H472 H 0.1667 0.7754 0.9978 1.019 Uiso 1 1 calc R . .
C473 C 0.088(3) 0.700(3) 0.9675(17) 0.85(2) Uani 1 1 d GU . .
H473 H 0.0894 0.6894 0.9960 1.018 Uiso 1 1 calc R . .
C474 C 0.039(2) 0.665(2) 0.924(2) 0.85(2) Uani 1 1 d GU . .
H474 H 0.0081 0.6303 0.9232 1.015 Uiso 1 1 calc R . .
C475 C 0.0367(16) 0.6809(18) 0.8814(16) 0.85(2) Uani 1 1 d GDU . .
H475 H 0.0041 0.6572 0.8523 1.017 Uiso 1 1 calc R . .
C476 C 0.074(3) 0.757(5) 0.833(3) 0.84(2) Uani 1 1 d DU . .
H47A H 0.0425 0.7258 0.8040 1.261 Uiso 1 1 calc R . .
H47B H 0.1132 0.7722 0.8246 1.261 Uiso 1 1 calc R . .
H47C H 0.0614 0.7849 0.8417 1.261 Uiso 1 1 calc R . .
C480 C 0.2719(12) 0.6773(12) 0.0732(12) 0.520(13) Uani 1 1 d GDU . .
C481 C 0.2186(10) 0.6833(14) 0.0750(13) 0.520(13) Uani 1 1 d GDU . .
H481 H 0.1825 0.6623 0.0480 0.625 Uiso 1 1 calc R . .
C482 C 0.2192(14) 0.7208(15) 0.1171(15) 0.520(13) Uani 1 1 d GU . .
H482 H 0.1836 0.7248 0.1182 0.624 Uiso 1 1 calc R . .
C483 C 0.2731(18) 0.7522(14) 0.1574(12) 0.518(13) Uani 1 1 d GU . .
H483 H 0.2735 0.7772 0.1856 0.622 Uiso 1 1 calc R . .
C484 C 0.3264(14) 0.7461(14) 0.1557(11) 0.519(13) Uani 1 1 d GU . .
H484 H 0.3624 0.7672 0.1827 0.623 Uiso 1 1 calc R . .
C485 C 0.3258(10) 0.7087(13) 0.1136(13) 0.520(13) Uani 1 1 d GDU . .
H485 H 0.3614 0.7047 0.1124 0.625 Uiso 1 1 calc R . .
C486 C 0.276(2) 0.6481(18) 0.0257(14) 0.529(14) Uani 1 1 d DU . .
H48D H 0.3156 0.6483 0.0304 0.793 Uiso 1 1 calc R . .
H48E H 0.2722 0.6668 0.0019 0.793 Uiso 1 1 calc R . .
H48F H 0.2425 0.6100 0.0132 0.793 Uiso 1 1 calc R . .
C500 C 0.968(2) 1.0163(19) 0.1628(14) 0.38(3) Uani 1 1 d D . .
H50D H 0.9818 1.0544 0.1636 0.563 Uiso 1 1 calc R . .
H50E H 0.9874 1.0161 0.1946 0.563 Uiso 1 1 calc R . .
H50F H 0.9233 0.9969 0.1560 0.563 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
F1 Cr1 O1 92.0(3) . .
F1 Cr1 O30 179.9(4) . .
O1 Cr1 O30 88.0(4) . .
F1 Cr1 O3 92.2(3) . .
O1 Cr1 O3 91.6(4) . .
O30 Cr1 O3 87.7(3) . .
F1 Cr1 F8 86.3(2) . .
O1 Cr1 F8 90.7(3) . .
O30 Cr1 F8 93.8(3) . .
O3 Cr1 F8 177.3(3) . .
F1 Cr1 O32 89.5(3) . .
O1 Cr1 O32 178.5(3) . .
O30 Cr1 O32 90.6(4) . .
O3 Cr1 O32 87.8(4) . .
F8 Cr1 O32 89.8(3) . .
F1 Cr2 F2 87.0(2) . .
F1 Cr2 O2 91.3(3) . .
F2 Cr2 O2 90.1(4) . .
F1 Cr2 O5 178.3(4) . .
F2 Cr2 O5 91.4(4) . .
O2 Cr2 O5 88.1(5) . .
F1 Cr2 O4 91.9(3) . .
F2 Cr2 O4 178.1(4) . .
O2 Cr2 O4 91.5(5) . .
O5 Cr2 O4 89.7(4) . .
F1 Cr2 O7 90.1(3) . .
F2 Cr2 O7 91.6(3) . .
O2 Cr2 O7 177.9(5) . .
O5 Cr2 O7 90.4(5) . .
O4 Cr2 O7 86.9(5) . .
F2 Cr3 O8 94.0(3) . .
F2 Cr3 O6 91.6(3) . .
O8 Cr3 O6 91.1(4) . .
F2 Cr3 O11 177.7(4) . .
O8 Cr3 O11 88.3(4) . .
O6 Cr3 O11 88.1(4) . .
F2 Cr3 O9 89.5(3) . .
O8 Cr3 O9 176.6(4) . .
O6 Cr3 O9 88.7(4) . .
O11 Cr3 O9 88.3(4) . .
F2 Cr3 F3 86.3(2) . .
O8 Cr3 F3 90.4(3) . .
O6 Cr3 F3 177.5(3) . .
O11 Cr3 F3 93.9(3) . .
O9 Cr3 F3 89.9(3) . .
F3 Cr4 O12 91.6(3) . .
F3 Cr4 F4 89.0(2) . .
O12 Cr4 F4 178.4(4) . .
F3 Cr4 O10 92.9(3) . .
O12 Cr4 O10 90.9(4) . .
F4 Cr4 O10 90.6(3) . .
F3 Cr4 O13 178.1(3) . .
O12 Cr4 O13 86.5(4) . .
F4 Cr4 O13 92.9(3) . .
O10 Cr4 O13 86.9(4) . .
F3 Cr4 O15 90.0(3) . .
O12 Cr4 O15 88.5(4) . .
F4 Cr4 O15 90.0(3) . .
O10 Cr4 O15 177.0(3) . .
O13 Cr4 O15 90.2(4) . .
F5 Cr5 F4 90.1(2) . .
F5 Cr5 O19 91.7(3) . .
F4 Cr5 O19 178.0(3) . .
F5 Cr5 O14 177.7(3) . .
F4 Cr5 O14 91.6(3) . .
O19 Cr5 O14 86.6(4) . .
F5 Cr5 O17 91.3(3) . .
F4 Cr5 O17 89.5(3) . .
O19 Cr5 O17 91.4(4) . .
O14 Cr5 O17 87.0(4) . .
F5 Cr5 O16 90.2(3) . .
F4 Cr5 O16 91.8(3) . .
O19 Cr5 O16 87.2(4) . .
O14 Cr5 O16 91.3(4) . .
O17 Cr5 O16 177.9(3) . .
F6 Cr6 F5 91.0(2) . .
F6 Cr6 O20 177.8(4) . .
F5 Cr6 O20 90.9(4) . .
F6 Cr6 O18 90.2(3) . .
F5 Cr6 O18 91.3(3) . .
O20 Cr6 O18 90.9(4) . .
F6 Cr6 O21 91.2(3) . .
F5 Cr6 O21 177.6(3) . .
O20 Cr6 O21 86.9(4) . .
O18 Cr6 O21 87.8(4) . .
F6 Cr6 O23 91.1(3) . .
F5 Cr6 O23 88.9(3) . .
O20 Cr6 O23 87.8(4) . .
O18 Cr6 O23 178.7(4) . .
O21 Cr6 O23 91.9(4) . .
F7 Cr7 O25 92.2(3) . .
F7 Cr7 F6 88.3(2) . .
O25 Cr7 F6 89.4(3) . .
F7 Cr7 O27 91.5(3) . .
O25 Cr7 O27 91.3(3) . .
F6 Cr7 O27 179.3(3) . .
F7 Cr7 O24 89.6(3) . .
O25 Cr7 O24 178.2(3) . .
F6 Cr7 O24 90.8(3) . .
O27 Cr7 O24 88.6(3) . .
F7 Cr7 O22 179.1(3) . .
O25 Cr7 O22 87.0(3) . .
F6 Cr7 O22 92.3(3) . .
O27 Cr7 O22 87.9(3) . .
O24 Cr7 O22 91.1(3) . .
F8 Cr8 O29 91.5(3) . .
F8 Cr8 F7 88.9(2) . .
O29 Cr8 F7 177.7(3) . .
F8 Cr8 O28 178.2(3) . .
O29 Cr8 O28 86.9(3) . .
F7 Cr8 O28 92.7(3) . .
F8 Cr8 O31 92.8(3) . .
O29 Cr8 O31 92.4(3) . .
F7 Cr8 O31 89.9(3) . .
O28 Cr8 O31 88.0(4) . .
F8 Cr8 O26 89.8(3) . .
O29 Cr8 O26 88.1(3) . .
F7 Cr8 O26 89.6(3) . .
O28 Cr8 O26 89.5(3) . .
O31 Cr8 O26 177.4(3) . .
F16 Cr9 F9 87.5(2) . .
F16 Cr9 O62 92.2(3) . .
F9 Cr9 O62 179.4(3) . .
F16 Cr9 O64 92.6(3) . .
F9 Cr9 O64 89.2(3) . .
O62 Cr9 O64 91.4(3) . .
F16 Cr9 O35 178.3(3) . .
F9 Cr9 O35 92.7(3) . .
O62 Cr9 O35 87.6(3) . .
O64 Cr9 O35 85.7(3) . .
F16 Cr9 O33 92.0(3) . .
F9 Cr9 O33 90.4(3) . .
O62 Cr9 O33 89.1(3) . .
O64 Cr9 O33 175.4(3) . .
O35 Cr9 O33 89.8(3) . .
F9 Cr10 F10 87.8(2) . .
F9 Cr10 O36 90.9(3) . .
F10 Cr10 O36 177.7(3) . .
F9 Cr10 O39 91.3(3) . .
F10 Cr10 O39 90.2(3) . .
O36 Cr10 O39 88.0(3) . .
F9 Cr10 O34 92.5(3) . .
F10 Cr10 O34 90.2(3) . .
O36 Cr10 O34 91.7(3) . .
O39 Cr10 O34 176.2(3) . .
F9 Cr10 O37 178.7(3) . .
F10 Cr10 O37 93.3(3) . .
O36 Cr10 O37 88.0(3) . .
O39 Cr10 O37 89.4(3) . .
O34 Cr10 O37 86.8(3) . .
F10 Cr11 F11 89.8(2) . .
F10 Cr11 O43 177.2(3) . .
F11 Cr11 O43 93.1(3) . .
F10 Cr11 O41 89.0(3) . .
F11 Cr11 O41 90.6(3) . .
O43 Cr11 O41 90.9(3) . .
F10 Cr11 O40 92.1(3) . .
F11 Cr11 O40 89.4(3) . .
O43 Cr11 O40 88.0(3) . .
O41 Cr11 O40 179.0(3) . .
F10 Cr11 O38 90.1(3) . .
F11 Cr11 O38 179.2(3) . .
O43 Cr11 O38 87.0(3) . .
O41 Cr11 O38 90.2(3) . .
O40 Cr11 O38 89.7(3) . .
F12 Cr12 F11 90.9(2) . .
F12 Cr12 O45 91.5(3) . .
F11 Cr12 O45 177.2(3) . .
F12 Cr12 O47 91.7(3) . .
F11 Cr12 O47 90.1(3) . .
O45 Cr12 O47 91.3(4) . .
F12 Cr12 O44 178.0(3) . .
F11 Cr12 O44 91.1(3) . .
O45 Cr12 O44 86.5(4) . .
O47 Cr12 O44 88.0(4) . .
F12 Cr12 O42 89.7(3) . .
F11 Cr12 O42 90.2(3) . .
O45 Cr12 O42 88.3(4) . .
O47 Cr12 O42 178.5(4) . .
O44 Cr12 O42 90.5(4) . .
F13 Cr13 O49 92.6(3) . .
F13 Cr13 O51 92.7(3) . .
O49 Cr13 O51 92.7(4) . .
F13 Cr13 F12 88.7(2) . .
O49 Cr13 F12 90.3(3) . .
O51 Cr13 F12 176.7(4) . .
F13 Cr13 O46 179.0(3) . .
O49 Cr13 O46 86.5(4) . .
O51 Cr13 O46 86.9(4) . .
F12 Cr13 O46 91.7(3) . .
F13 Cr13 O48 91.0(3) . .
O49 Cr13 O48 176.4(4) . .
O51 Cr13 O48 87.9(4) . .
F12 Cr13 O48 89.0(3) . .
O46 Cr13 O48 90.0(4) . .
F14 Cr14 O53 91.7(3) . .
F14 Cr14 O52 179.7(4) . .
O53 Cr14 O52 88.5(4) . .
F14 Cr14 F13 87.0(2) . .
O53 Cr14 F13 178.7(3) . .
O52 Cr14 F13 92.8(3) . .
F14 Cr14 O55 92.2(3) . .
O53 Cr14 O55 91.0(4) . .
O52 Cr14 O55 88.1(4) . .
F13 Cr14 O55 89.0(3) . .
F14 Cr14 O50 89.9(3) . .
O53 Cr14 O50 89.8(3) . .
O52 Cr14 O50 89.9(3) . .
F13 Cr14 O50 90.2(3) . .
O55 Cr14 O50 177.8(3) . .
O56 Cr15 O54 90.8(3) . .
O56 Cr15 F14 93.4(3) . .
O54 Cr15 F14 92.1(3) . .
O56 Cr15 F15 90.2(3) . .
O54 Cr15 F15 177.4(3) . .
F14 Cr15 F15 85.4(2) . .
O56 Cr15 O59 86.3(3) . .
O54 Cr15 O59 88.9(3) . .
F14 Cr15 O59 178.9(3) . .
F15 Cr15 O59 93.5(3) . .
O56 Cr15 O57 175.2(3) . .
O54 Cr15 O57 89.5(3) . .
F14 Cr15 O57 91.4(3) . .
F15 Cr15 O57 89.7(3) . .
O59 Cr15 O57 88.9(3) . .
F15 Cr16 O58 93.3(3) . .
F15 Cr16 O60 91.7(3) . .
O58 Cr16 O60 91.7(3) . .
F15 Cr16 F16 87.1(2) . .
O58 Cr16 F16 89.2(3) . .
O60 Cr16 F16 178.5(3) . .
F15 Cr16 O63 89.8(3) . .
O58 Cr16 O63 176.9(3) . .
O60 Cr16 O63 88.7(3) . .
F16 Cr16 O63 90.5(3) . .
F15 Cr16 O61 178.8(3) . .
O58 Cr16 O61 87.4(3) . .
O60 Cr16 O61 87.4(3) . .
F16 Cr16 O61 93.8(3) . .
O63 Cr16 O61 89.5(3) . .
O82 Cu1 O80 89.3(4) . .
O82 Cu1 O81 89.6(4) . 2_656
O80 Cu1 O81 168.8(3) . 2_656
O82 Cu1 O83 169.3(3) . 2_656
O80 Cu1 O83 90.3(4) . 2_656
O81 Cu1 O83 88.8(4) 2_656 2_656
O82 Cu1 N1 94.4(4) . .
O80 Cu1 N1 95.8(4) . .
O81 Cu1 N1 95.3(4) 2_656 .
O83 Cu1 N1 96.3(4) 2_656 .
O82 Cu1 Cu1 84.7(2) . 2_656
O80 Cu1 Cu1 84.9(2) . 2_656
O81 Cu1 Cu1 83.9(2) 2_656 2_656
O83 Cu1 Cu1 84.6(3) 2_656 2_656
N1 Cu1 Cu1 178.8(3) . 2_656
Cr1 F1 Cr2 122.3(3) . .
Cr3 F2 Cr2 121.5(3) . .
Cr4 F3 Cr3 122.1(3) . .
Cr5 F4 Cr4 123.1(3) . .
Cr6 F5 Cr5 124.1(3) . .
Cr6 F6 Cr7 124.1(3) . .
Cr7 F7 Cr8 122.8(3) . .
Cr8 F8 Cr1 121.2(3) . .
Cr10 F9 Cr9 122.5(3) . .
Cr11 F10 Cr10 123.4(3) . .
Cr11 F11 Cr12 124.5(3) . .
Cr12 F12 Cr13 123.9(3) . .
Cr13 F13 Cr14 123.0(3) . .
Cr15 F14 Cr14 121.2(3) . .
Cr16 F15 Cr15 121.6(3) . .
Cr9 F16 Cr16 120.9(3) . .
C1 O1 Cr1 134.4(8) . .
C1 O2 Cr2 132.3(9) . .
C6 O3 Cr1 134.2(8) . .
C6 O4 Cr2 135.5(8) . .
C11 O5 Cr2 136.6(10) . .
C11 O6 Cr3 133.0(9) . .
C16 O7 Cr2 132.4(9) . .
C16 O8 Cr3 136.9(8) . .
C21 O9 Cr3 129.8(8) . .
C21 O10 Cr4 134.4(8) . .
C26 O11 Cr3 133.1(10) . .
C26 O12 Cr4 131.2(9) . .
C31 O13 Cr4 134.2(9) . .
C31 O14 Cr5 131.9(9) . .
C36 O15 Cr4 131.0(8) . .
C36 O16 Cr5 136.1(8) . .
C41 O17 Cr5 132.7(9) . .
C41 O18 Cr6 134.4(8) . .
C46 O19 Cr5 135.6(9) . .
C46 O20 Cr6 136.9(9) . .
C51 O21 Cr6 134.5(9) . .
C51 O22 Cr7 134.7(9) . .
C56 O23 Cr6 136.2(7) . .
C56 O24 Cr7 133.3(8) . .
C61 O25 Cr7 136.9(7) . .
C61 O26 Cr8 128.8(7) . .
C66 O27 Cr7 131.5(8) . .
C66 O28 Cr8 134.0(8) . .
C71 O29 Cr8 128.4(8) . .
C71 O30 Cr1 134.2(8) . .
C76 O31 Cr8 134.1(8) . .
C76 O32 Cr1 129.0(8) . .
C81 O33 Cr9 127.7(7) . .
C81 O34 Cr10 136.2(7) . .
C86 O35 Cr9 132.7(7) . .
C86 O36 Cr10 129.8(7) . .
C91 O37 Cr10 134.2(8) . .
C91 O38 Cr11 128.8(7) . .
C96 O39 Cr10 127.2(7) . .
C96 O40 Cr11 135.1(7) . .
C101 O41 Cr11 132.2(8) . .
C101 O42 Cr12 135.6(8) . .
C106 O43 Cr11 134.3(8) . .
C106 O44 Cr12 133.7(8) . .
C111 O45 Cr12 132.1(8) . .
C111 O46 Cr13 135.0(8) . .
C116 O47 Cr12 137.2(9) . .
C116 O48 Cr13 133.1(8) . .
C121 O49 Cr13 135.0(8) . .
C121 O50 Cr14 131.1(8) . .
C126 O51 Cr13 131.7(9) . .
C126 O52 Cr14 134.3(9) . .
C131 O53 Cr14 135.9(8) . .
C131 O54 Cr15 128.7(8) . .
C136 O55 Cr14 129.3(8) . .
C136 O56 Cr15 138.1(8) . .
C141 O57 Cr15 127.2(7) . .
C141 O58 Cr16 136.2(7) . .
C146 O59 Cr15 133.0(7) . .
C146 O60 Cr16 128.5(7) . .
C151 O61 Cr16 133.2(8) . .
C151 O62 Cr9 128.4(8) . .
C156 O63 Cr16 127.4(8) . .
C156 O64 Cr9 137.1(7) . .
O2 C1 O1 126.9(11) . .
O2 C1 C2 116.3(11) . .
O1 C1 C2 116.2(11) . .
C3 C2 C4 112.1(11) . .
C3 C2 C5 109.7(11) . .
C4 C2 C5 110.5(11) . .
C3 C2 C1 109.0(11) . .
C4 C2 C1 108.7(10) . .
C5 C2 C1 106.8(10) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O3 C6 O4 126.1(12) . .
O3 C6 C7 116.4(13) . .
O4 C6 C7 117.5(13) . .
C9 C7 C10 110.3(17) . .
C9 C7 C8 109.1(15) . .
C10 C7 C8 110.6(15) . .
C9 C7 C6 107.9(16) . .
C10 C7 C6 108.2(14) . .
C8 C7 C6 110.6(16) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 124.9(13) . .
O5 C11 C12 118.5(14) . .
O6 C11 C12 116.6(14) . .
C15 C12 C13 111.7(15) . .
C15 C12 C14 109.4(14) . .
C13 C12 C14 110.5(15) . .
C15 C12 C11 108.7(13) . .
C13 C12 C11 108.9(15) . .
C14 C12 C11 107.5(15) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C16 O8 124.2(13) . .
O7 C16 C17 117.5(15) . .
O8 C16 C17 118.1(13) . .
C18 C17 C19 111.3(14) . .
C18 C17 C20 109.5(13) . .
C19 C17 C20 108.9(13) . .
C18 C17 C16 109.1(14) . .
C19 C17 C16 111.7(13) . .
C20 C17 C16 106.2(13) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O9 C21 O10 127.2(11) . .
O9 C21 C22 118.3(13) . .
O10 C21 C22 114.3(13) . .
C24 C22 C23 114.0(13) . .
C24 C22 C25 107.9(13) . .
C23 C22 C25 109.4(13) . .
C24 C22 C21 111.1(13) . .
C23 C22 C21 109.7(12) . .
C25 C22 C21 104.3(12) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O11 C26 O12 126.6(12) . .
O11 C26 C27 116.9(15) . .
O12 C26 C27 116.4(14) . .
C28 C27 C29 110.8(16) . .
C28 C27 C30 109.4(16) . .
C29 C27 C30 113.4(16) . .
C28 C27 C26 109.9(13) . .
C29 C27 C26 103.7(15) . .
C30 C27 C26 109.5(15) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O14 C31 O13 125.9(12) . .
O14 C31 C32 119.4(14) . .
O13 C31 C32 114.7(15) . .
C33 C32 C34 109.4(14) . .
C33 C32 C35 111.7(14) . .
C34 C32 C35 106.2(14) . .
C33 C32 C31 110.9(12) . .
C34 C32 C31 107.8(12) . .
C35 C32 C31 110.7(13) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O15 C36 O16 124.5(11) . .
O15 C36 C37 117.7(13) . .
O16 C36 C37 117.8(13) . .
C39 C37 C38 112.8(14) . .
C39 C37 C36 111.2(12) . .
C38 C37 C36 103.6(12) . .
C39 C37 C40 110.0(13) . .
C38 C37 C40 107.2(14) . .
C36 C37 C40 111.9(13) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O17 C41 O18 126.8(11) . .
O17 C41 C42 117.5(13) . .
O18 C41 C42 115.6(13) . .
C44 C42 C43 107.0(12) . .
C44 C42 C45 111.0(13) . .
C43 C42 C45 110.0(13) . .
C44 C42 C41 113.2(12) . .
C43 C42 C41 111.5(12) . .
C45 C42 C41 104.2(10) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 O19 123.8(12) . .
O20 C46 C47 117.0(15) . .
O19 C46 C47 119.2(15) . .
C49 C47 C50 109.2(15) . .
C49 C47 C48 110.6(17) . .
C50 C47 C48 110.3(17) . .
C49 C47 C46 111.6(13) . .
C50 C47 C46 104.8(13) . .
C48 C47 C46 110.2(15) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O21 C51 O22 125.7(13) . .
O21 C51 C52 115.1(13) . .
O22 C51 C52 119.2(13) . .
C53 C52 C55 113.2(15) . .
C53 C52 C54 110.9(15) . .
C55 C52 C54 107.1(15) . .
C53 C52 C51 110.6(12) . .
C55 C52 C51 108.6(13) . .
C54 C52 C51 106.1(12) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O23 C56 O24 124.9(11) . .
O23 C56 C57 116.8(10) . .
O24 C56 C57 118.3(12) . .
C59 C57 C60 108.4(12) . .
C59 C57 C58 109.0(12) . .
C60 C57 C58 111.3(12) . .
C59 C57 C56 112.4(10) . .
C60 C57 C56 109.7(11) . .
C58 C57 C56 106.1(10) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O25 C61 O26 125.5(10) . .
O25 C61 C62 119.1(11) . .
O26 C61 C62 115.1(12) . .
C63 C62 C64 115.1(12) . .
C63 C62 C61 111.4(12) . .
C64 C62 C61 115.4(11) . .
C63 C62 C65 105.2(13) . .
C64 C62 C65 105.3(13) . .
C61 C62 C65 103.0(12) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O27 C66 O28 124.8(11) . .
O27 C66 C67 119.6(12) . .
O28 C66 C67 115.6(12) . .
C70 C67 C68 113.2(14) . .
C70 C67 C69 108.0(14) . .
C68 C67 C69 110.7(14) . .
C70 C67 C66 110.0(12) . .
C68 C67 C66 110.1(12) . .
C69 C67 C66 104.6(12) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O30 C71 O29 126.6(11) . .
O30 C71 C72 118.8(13) . .
O29 C71 C72 114.7(13) . .
C74 C72 C75 108.8(14) . .
C74 C72 C73 108.6(16) . .
C75 C72 C73 112.2(15) . .
C74 C72 C71 108.9(15) . .
C75 C72 C71 112.8(12) . .
C73 C72 C71 105.4(14) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O32 C76 O31 126.8(11) . .
O32 C76 C77 120.6(13) . .
O31 C76 C77 112.6(13) . .
C78 C77 C80 109.4(14) . .
C78 C77 C79 109.9(13) . .
C80 C77 C79 110.9(13) . .
C78 C77 C76 107.3(13) . .
C80 C77 C76 109.2(12) . .
C79 C77 C76 110.1(13) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O33 C81 O34 125.1(11) . .
O33 C81 C82 119.1(11) . .
O34 C81 C82 115.7(12) . .
C84 C82 C83 110.7(11) . .
C84 C82 C85 108.7(13) . .
C83 C82 C85 112.6(12) . .
C84 C82 C81 109.0(11) . .
C83 C82 C81 109.3(11) . .
C85 C82 C81 106.3(11) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C82 C85 H85A 109.5 . .
C82 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C82 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O36 C86 O35 125.7(11) . .
O36 C86 C87 118.0(11) . .
O35 C86 C87 116.3(11) . .
C88 C87 C89 110.2(9) . .
C88 C87 C90 112.5(10) . .
C89 C87 C90 109.5(10) . .
C88 C87 C86 106.2(9) . .
C89 C87 C86 107.5(9) . .
C90 C87 C86 110.9(9) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O37 C91 O38 125.3(12) . .
O37 C91 C92 119.3(11) . .
O38 C91 C92 115.4(11) . .
C93 C92 C94 111.4(13) . .
C93 C92 C95 110.7(13) . .
C94 C92 C95 106.4(13) . .
C93 C92 C91 111.1(11) . .
C94 C92 C91 108.1(11) . .
C95 C92 C91 109.0(11) . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C92 C95 H95A 109.5 . .
C92 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C92 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
O39 C96 O40 125.9(10) . .
O39 C96 C97 117.6(11) . .
O40 C96 C97 116.5(11) . .
C98 C97 C100 112.0(13) . .
C98 C97 C99 110.7(13) . .
C100 C97 C99 108.3(13) . .
C98 C97 C96 105.1(11) . .
C100 C97 C96 110.5(11) . .
C99 C97 C96 110.3(11) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C97 C100 H10D 109.5 . .
C97 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
C97 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
O41 C101 O42 127.1(11) . .
O41 C101 C102 118.2(12) . .
O42 C101 C102 114.6(12) . .
C103 C102 C104 109.2(11) . .
C103 C102 C105 111.5(11) . .
C104 C102 C105 108.9(10) . .
C103 C102 C101 110.6(10) . .
C104 C102 C101 110.2(10) . .
C105 C102 C101 106.3(10) . .
C102 C103 H10G 109.5 . .
C102 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C102 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
C102 C104 H10J 109.5 . .
C102 C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
C102 C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
C102 C105 H10M 109.5 . .
C102 C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
C102 C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
O44 C106 O43 126.8(11) . .
O44 C106 C107 116.6(13) . .
O43 C106 C107 116.6(14) . .
C110 C107 C109 110.5(15) . .
C110 C107 C108 110.5(17) . .
C109 C107 C108 107.2(16) . .
C110 C107 C106 109.5(13) . .
C109 C107 C106 112.9(14) . .
C108 C107 C106 106.2(13) . .
C107 C108 H10P 109.5 . .
C107 C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
C107 C108 H10R 109.5 . .
H10P C108 H10R 109.5 . .
H10Q C108 H10R 109.5 . .
C107 C109 H10S 109.5 . .
C107 C109 H10T 109.5 . .
H10S C109 H10T 109.5 . .
C107 C109 H10U 109.5 . .
H10S C109 H10U 109.5 . .
H10T C109 H10U 109.5 . .
C107 C110 H11A 109.5 . .
C107 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C107 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
O46 C111 O45 126.1(11) . .
O46 C111 C112 118.5(13) . .
O45 C111 C112 115.3(13) . .
C113 C112 C114 113.0(13) . .
C113 C112 C115 109.6(13) . .
C114 C112 C115 105.4(12) . .
C113 C112 C111 109.8(11) . .
C114 C112 C111 107.8(11) . .
C115 C112 C111 111.1(12) . .
C112 C113 H11D 109.5 . .
C112 C113 H11E 109.5 . .
H11D C113 H11E 109.5 . .
C112 C113 H11F 109.5 . .
H11D C113 H11F 109.5 . .
H11E C113 H11F 109.5 . .
C112 C114 H11G 109.5 . .
C112 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C112 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C112 C115 H11J 109.5 . .
C112 C115 H11K 109.5 . .
H11J C115 H11K 109.5 . .
C112 C115 H11L 109.5 . .
H11J C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
O48 C116 O47 122.8(12) . .
O48 C116 C117 121.2(14) . .
O47 C116 C117 116.0(14) . .
C118 C117 C120 114.3(15) . .
C118 C117 C119 110.2(15) . .
C120 C117 C119 105.6(14) . .
C118 C117 C116 104.9(12) . .
C120 C117 C116 113.2(13) . .
C119 C117 C116 108.7(14) . .
C117 C118 H11M 109.5 . .
C117 C118 H11N 109.5 . .
H11M C118 H11N 109.5 . .
C117 C118 H11O 109.5 . .
H11M C118 H11O 109.5 . .
H11N C118 H11O 109.5 . .
C117 C119 H11P 109.5 . .
C117 C119 H11Q 109.5 . .
H11P C119 H11Q 109.5 . .
C117 C119 H11R 109.5 . .
H11P C119 H11R 109.5 . .
H11Q C119 H11R 109.5 . .
C117 C120 H12A 109.5 . .
C117 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C117 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
O49 C121 O50 127.7(11) . .
O49 C121 C122 116.3(11) . .
O50 C121 C122 116.0(14) . .
C123 C122 C125 110.0(13) . .
C123 C122 C124 109.2(14) . .
C125 C122 C124 108.8(12) . .
C123 C122 C121 108.1(12) . .
C125 C122 C121 112.6(12) . .
C124 C122 C121 108.0(12) . .
C122 C123 H12D 109.5 . .
C122 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C122 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C122 C124 H12G 109.5 . .
C122 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C122 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C122 C125 H12J 109.5 . .
C122 C125 H12K 109.5 . .
H12J C125 H12K 109.5 . .
C122 C125 H12L 109.5 . .
H12J C125 H12L 109.5 . .
H12K C125 H12L 109.5 . .
O52 C126 O51 127.8(12) . .
O52 C126 C127 118.8(14) . .
O51 C126 C127 113.4(14) . .
C130 C127 C128 112.8(15) . .
C130 C127 C129 108.2(15) . .
C128 C127 C129 110.2(15) . .
C130 C127 C126 107.4(12) . .
C128 C127 C126 108.6(13) . .
C129 C127 C126 109.5(13) . .
C127 C128 H12M 109.5 . .
C127 C128 H12N 109.5 . .
H12M C128 H12N 109.5 . .
C127 C128 H12O 109.5 . .
H12M C128 H12O 109.5 . .
H12N C128 H12O 109.5 . .
C127 C129 H12P 109.5 . .
C127 C129 H12Q 109.5 . .
H12P C129 H12Q 109.5 . .
C127 C129 H12R 109.5 . .
H12P C129 H12R 109.5 . .
H12Q C129 H12R 109.5 . .
C127 C130 H13D 109.5 . .
C127 C130 H13E 109.5 . .
H13D C130 H13E 109.5 . .
C127 C130 H13F 109.5 . .
H13D C130 H13F 109.5 . .
H13E C130 H13F 109.5 . .
O53 C131 O54 127.4(11) . .
O53 C131 C132 116.5(13) . .
O54 C131 C132 116.0(13) . .
C134 C132 C135 110.9(14) . .
C134 C132 C133 109.8(14) . .
C135 C132 C133 107.4(14) . .
C134 C132 C131 112.8(12) . .
C135 C132 C131 106.0(14) . .
C133 C132 C131 109.7(12) . .
C132 C133 H13G 109.5 . .
C132 C133 H13H 109.5 . .
H13G C133 H13H 109.5 . .
C132 C133 H13I 109.5 . .
H13G C133 H13I 109.5 . .
H13H C133 H13I 109.5 . .
C132 C134 H13J 109.5 . .
C132 C134 H13K 109.5 . .
H13J C134 H13K 109.5 . .
C132 C134 H13L 109.5 . .
H13J C134 H13L 109.5 . .
H13K C134 H13L 109.5 . .
C132 C135 H13M 109.5 . .
C132 C135 H13N 109.5 . .
H13M C135 H13N 109.5 . .
C132 C135 H13O 109.5 . .
H13M C135 H13O 109.5 . .
H13N C135 H13O 109.5 . .
O56 C136 O55 124.4(11) . .
O56 C136 C137 119.1(12) . .
O55 C136 C137 116.4(13) . .
C139 C137 C138 109.1(15) . .
C139 C137 C140 109.4(16) . .
C138 C137 C140 106.1(15) . .
C139 C137 C136 110.3(13) . .
C138 C137 C136 113.2(12) . .
C140 C137 C136 108.6(13) . .
C137 C138 H13P 109.5 . .
C137 C138 H13Q 109.5 . .
H13P C138 H13Q 109.5 . .
C137 C138 H13R 109.5 . .
H13P C138 H13R 109.5 . .
H13Q C138 H13R 109.5 . .
C137 C139 H13S 109.5 . .
C137 C139 H13T 109.5 . .
H13S C139 H13T 109.5 . .
C137 C139 H13U 109.5 . .
H13S C139 H13U 109.5 . .
H13T C139 H13U 109.5 . .
C137 C140 H14D 109.5 . .
C137 C140 H14E 109.5 . .
H14D C140 H14E 109.5 . .
C137 C140 H14F 109.5 . .
H14D C140 H14F 109.5 . .
H14E C140 H14F 109.5 . .
O58 C141 O57 126.0(11) . .
O58 C141 C142 115.6(11) . .
O57 C141 C142 118.3(12) . .
C143 C142 C145 111.8(12) . .
C143 C142 C144 109.2(12) . .
C145 C142 C144 111.2(14) . .
C143 C142 C141 111.6(11) . .
C145 C142 C141 105.8(10) . .
C144 C142 C141 107.1(12) . .
C142 C143 H14G 109.5 . .
C142 C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
C142 C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
C142 C144 H14J 109.5 . .
C142 C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
C142 C144 H14L 109.5 . .
H14J C144 H14L 109.5 . .
H14K C144 H14L 109.5 . .
C142 C145 H14M 109.5 . .
C142 C145 H14N 109.5 . .
H14M C145 H14N 109.5 . .
C142 C145 H14O 109.5 . .
H14M C145 H14O 109.5 . .
H14N C145 H14O 109.5 . .
O59 C146 O60 126.6(10) . .
O59 C146 C147 118.4(10) . .
O60 C146 C147 115.0(11) . .
C148 C147 C150 110.5(10) . .
C148 C147 C149 110.1(11) . .
C150 C147 C149 109.2(9) . .
C148 C147 C146 107.0(9) . .
C150 C147 C146 111.2(9) . .
C149 C147 C146 108.8(10) . .
C147 C148 H14P 109.5 . .
C147 C148 H14Q 109.5 . .
H14P C148 H14Q 109.5 . .
C147 C148 H14R 109.5 . .
H14P C148 H14R 109.5 . .
H14Q C148 H14R 109.5 . .
C147 C149 H14S 109.5 . .
C147 C149 H14T 109.5 . .
H14S C149 H14T 109.5 . .
C147 C149 H14U 109.5 . .
H14S C149 H14U 109.5 . .
H14T C149 H14U 109.5 . .
C147 C150 H15D 109.5 . .
C147 C150 H15E 109.5 . .
H15D C150 H15E 109.5 . .
C147 C150 H15F 109.5 . .
H15D C150 H15F 109.5 . .
H15E C150 H15F 109.5 . .
O61 C151 O62 126.3(11) . .
O61 C151 C152 117.9(12) . .
O62 C151 C152 115.8(12) . .
C153 C152 C155 114.3(12) . .
C153 C152 C154 107.9(12) . .
C155 C152 C154 107.4(11) . .
C153 C152 C151 109.9(11) . .
C155 C152 C151 110.4(10) . .
C154 C152 C151 106.6(11) . .
C152 C153 H15G 109.5 . .
C152 C153 H15H 109.5 . .
H15G C153 H15H 109.5 . .
C152 C153 H15I 109.5 . .
H15G C153 H15I 109.5 . .
H15H C153 H15I 109.5 . .
C152 C154 H15J 109.5 . .
C152 C154 H15K 109.5 . .
H15J C154 H15K 109.5 . .
C152 C154 H15L 109.5 . .
H15J C154 H15L 109.5 . .
H15K C154 H15L 109.5 . .
C152 C155 H15M 109.5 . .
C152 C155 H15N 109.5 . .
H15M C155 H15N 109.5 . .
C152 C155 H15O 109.5 . .
H15M C155 H15O 109.5 . .
H15N C155 H15O 109.5 . .
O64 C156 O63 124.5(11) . .
O64 C156 C157 117.5(11) . .
O63 C156 C157 117.9(12) . .
C160 C157 C158 107.6(11) . .
C160 C157 C159 111.9(11) . .
C158 C157 C159 110.3(11) . .
C160 C157 C156 113.0(11) . .
C158 C157 C156 105.8(10) . .
C159 C157 C156 108.1(10) . .
C157 C158 H15P 109.5 . .
C157 C158 H15Q 109.5 . .
H15P C158 H15Q 109.5 . .
C157 C158 H15R 109.5 . .
H15P C158 H15R 109.5 . .
H15Q C158 H15R 109.5 . .
C157 C159 H15S 109.5 . .
C157 C159 H15T 109.5 . .
H15S C159 H15T 109.5 . .
C157 C159 H15U 109.5 . .
H15S C159 H15U 109.5 . .
H15T C159 H15U 109.5 . .
C157 C160 H16A 109.5 . .
C157 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C157 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C214 N1 C210 109.1(14) . .
C214 N1 Cu1 125.4(10) . .
C210 N1 Cu1 123.7(11) . .
C228 N2 C227 116.0(10) . .
C228 N2 H2A 108.3 . .
C227 N2 H2A 108.3 . .
C228 N2 H2B 108.3 . .
C227 N2 H2B 108.3 . .
H2A N2 H2B 107.4 . .
C215 N3 C216 115.8(11) . .
C215 N3 H3D 108.3 . .
C216 N3 H3D 108.3 . .
C215 N3 H3E 108.3 . .
C216 N3 H3E 108.3 . .
H3D N3 H3E 107.4 . .
C200 O80 Cu1 122.2(7) . .
C200 O81 Cu1 122.7(8) . 2_656
C205 O82 Cu1 124.2(8) . .
C205 O83 Cu1 121.6(8) . 2_656
C500 S1 C234 75(2) . .
O80 C200 O81 126.2(11) . .
O80 C200 C201 118.1(11) . .
O81 C200 C201 115.5(11) . .
C202 C201 C203 114.5(14) . .
C202 C201 C204 105.0(13) . .
C203 C201 C204 104.6(13) . .
C202 C201 C200 112.3(11) . .
C203 C201 C200 111.8(11) . .
C204 C201 C200 108.0(11) . .
C201 C202 H20D 109.5 . .
C201 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
C201 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
C201 C203 H20G 109.5 . .
C201 C203 H20H 109.5 . .
H20G C203 H20H 109.5 . .
C201 C203 H20I 109.5 . .
H20G C203 H20I 109.5 . .
H20H C203 H20I 109.5 . .
C201 C204 H20J 109.5 . .
C201 C204 H20K 109.5 . .
H20J C204 H20K 109.5 . .
C201 C204 H20L 109.5 . .
H20J C204 H20L 109.5 . .
H20K C204 H20L 109.5 . .
O82 C205 O83 124.8(12) . .
O82 C205 C206 119.2(12) . .
O83 C205 C206 115.9(12) . .
C207 C206 C209 109.5(11) . .
C207 C206 C208 109.7(12) . .
C209 C206 C208 109.3(11) . .
C207 C206 C205 106.5(11) . .
C209 C206 C205 110.7(10) . .
C208 C206 C205 111.1(11) . .
C206 C207 H20M 109.5 . .
C206 C207 H20N 109.5 . .
H20M C207 H20N 109.5 . .
C206 C207 H20O 109.5 . .
H20M C207 H20O 109.5 . .
H20N C207 H20O 109.5 . .
C206 C208 H20P 109.5 . .
C206 C208 H20Q 109.5 . .
H20P C208 H20Q 109.5 . .
C206 C208 H20R 109.5 . .
H20P C208 H20R 109.5 . .
H20Q C208 H20R 109.5 . .
C206 C209 H20S 109.5 . .
C206 C209 H20T 109.5 . .
H20S C209 H20T 109.5 . .
C206 C209 H20U 109.5 . .
H20S C209 H20U 109.5 . .
H20T C209 H20U 109.5 . .
N1 C210 C211 122.9(18) . .
N1 C210 C214 34.0(8) . .
C211 C210 C214 90.4(15) . .
N1 C210 H210 118.6 . .
C211 C210 H210 118.6 . .
C214 C210 H210 149.3 . .
C212 C211 C210 122.7(19) . .
C212 C211 H211 118.7 . .
C210 C211 H211 118.7 . .
C211 C212 C213 111.3(14) . .
C211 C212 C215 118.5(13) . .
C213 C212 C215 129.3(12) . .
C212 C213 C214 119.3(16) . .
C212 C213 H213 120.3 . .
C214 C213 H213 120.3 . .
N1 C214 C213 128.0(16) . .
N1 C214 C210 36.9(9) . .
C213 C214 C210 93.4(13) . .
N1 C214 H214 116.0 . .
C213 C214 H214 116.0 . .
C210 C214 H214 147.6 . .
N3 C215 C212 120.1(11) . .
N3 C215 H21A 107.3 . .
C212 C215 H21A 107.3 . .
N3 C215 H21B 107.3 . .
C212 C215 H21B 107.3 . .
H21A C215 H21B 106.9 . .
C217 C216 N3 117.5(14) . .
C217 C216 H21C 107.9 . .
N3 C216 H21C 107.9 . .
C217 C216 H21D 107.9 . .
N3 C216 H21D 107.9 . .
H21C C216 H21D 107.2 . .
C216 C217 C218 112.9(16) . .
C216 C217 H21E 109.0 . .
C218 C217 H21E 109.0 . .
C216 C217 H21F 109.0 . .
C218 C217 H21F 109.0 . .
H21E C217 H21F 107.8 . .
C219 C218 C217 111.2(17) . .
C219 C218 H21G 109.4 . .
C217 C218 H21G 109.4 . .
C219 C218 H21H 109.4 . .
C217 C218 H21H 109.4 . .
H21G C218 H21H 108.0 . .
C218 C219 C220 114(2) . .
C218 C219 H21I 108.7 . .
C220 C219 H21I 108.7 . .
C218 C219 H21J 108.7 . .
C220 C219 H21J 108.7 . .
H21I C219 H21J 107.6 . .
C219 C220 C221 122(2) . .
C219 C220 H22A 106.8 . .
C221 C220 H22A 106.8 . .
C219 C220 H22B 106.8 . .
C221 C220 H22B 106.8 . .
H22A C220 H22B 106.6 . .
C222 C221 C220 114(3) . .
C222 C221 H22C 108.8 . .
C220 C221 H22C 108.8 . .
C222 C221 H22D 108.8 . .
C220 C221 H22D 108.8 . .
H22C C221 H22D 107.7 . .
C223 C222 C221 110(2) . .
C223 C222 H22E 109.7 . .
C221 C222 H22E 109.7 . .
C223 C222 H22F 109.7 . .
C221 C222 H22F 109.7 . .
H22E C222 H22F 108.2 . .
C222 C223 C224 124(3) . .
C222 C223 H22G 106.3 . .
C224 C223 H22G 106.3 . .
C222 C223 H22H 106.3 . .
C224 C223 H22H 106.3 . .
H22G C223 H22H 106.4 . .
C225 C224 C223 116.3(19) . .
C225 C224 H22I 108.2 . .
C223 C224 H22I 108.2 . .
C225 C224 H22J 108.2 . .
C223 C224 H22J 108.2 . .
H22I C224 H22J 107.4 . .
C224 C225 C226 122.3(15) . .
C224 C225 H22K 106.8 . .
C226 C225 H22K 106.8 . .
C224 C225 H22L 106.8 . .
C226 C225 H22L 106.8 . .
H22K C225 H22L 106.6 . .
C227 C226 C225 114.6(13) . .
C227 C226 H22M 108.6 . .
C225 C226 H22M 108.6 . .
C227 C226 H22N 108.6 . .
C225 C226 H22N 108.6 . .
H22M C226 H22N 107.6 . .
C226 C227 N2 119.4(11) . .
C226 C227 H22O 107.5 . .
N2 C227 H22O 107.5 . .
C226 C227 H22P 107.5 . .
N2 C227 H22P 107.5 . .
H22O C227 H22P 107.0 . .
N2 C228 C231 119.8(11) . .
N2 C228 H22Q 107.4 . .
C231 C228 H22Q 107.4 . .
N2 C228 H22R 107.4 . .
C231 C228 H22R 107.4 . .
H22Q C228 H22R 106.9 . .
C230 C229 C234 123(2) . .
C230 C229 H229 118.3 . .
C234 C229 H229 118.3 . .
C229 C230 C231 125(2) . .
C229 C230 H230 117.6 . .
C231 C230 H230 117.6 . .
C230 C231 C232 113.2(15) . .
C230 C231 C228 121.7(15) . .
C232 C231 C228 124.5(14) . .
C231 C232 C233 119.7(17) . .
C231 C232 H232 120.2 . .
C233 C232 H232 120.2 . .
C234 C233 C232 126(2) . .
C234 C233 H233 117.2 . .
C232 C233 H233 117.2 . .
C233 C234 C229 113(2) . .
C233 C234 S1 113(3) . .
C229 C234 S1 134(3) . .
C233 C234 C500 154(3) . .
C229 C234 C500 92(2) . .
S1 C234 C500 41.6(8) . .
C406 C400 C401 119.7(9) . .
C406 C400 C405 120.3(9) . .
C401 C400 C405 120.0 . .
C400 C401 C402 120.0 . .
C400 C401 H401 120.0 . .
C402 C401 H401 120.0 . .
C401 C402 C403 120.0 . .
C401 C402 H402 120.0 . .
C403 C402 H402 120.0 . .
C404 C403 C402 120.0 . .
C404 C403 H403 120.0 . .
C402 C403 H403 120.0 . .
C405 C404 C403 120.0 . .
C405 C404 H404 120.0 . .
C403 C404 H404 120.0 . .
C404 C405 C400 120.0 . .
C404 C405 H405 120.0 . .
C400 C405 H405 120.0 . .
C400 C406 H40D 109.5 . .
C400 C406 H40E 109.5 . .
H40D C406 H40E 109.5 . .
C400 C406 H40F 109.5 . .
H40D C406 H40F 109.5 . .
H40E C406 H40F 109.5 . .
C411 C410 C415 120.0 . .
C411 C410 C416 111.5(13) . .
C415 C410 C416 111.6(13) . .
C410 C411 C412 120.0 . .
C410 C411 H411 120.0 . .
C412 C411 H411 120.0 . .
C413 C412 C411 120.0 . .
C413 C412 H412 120.0 . .
C411 C412 H412 120.0 . .
C412 C413 C414 120.0 . .
C412 C413 H413 120.0 . .
C414 C413 H413 120.0 . .
C415 C414 C413 120.0 . .
C415 C414 H414 120.0 . .
C413 C414 H414 120.0 . .
C414 C415 C410 120.0 . .
C414 C415 H415 120.0 . .
C410 C415 H415 120.0 . .
C410 C416 H41A 109.5 . .
C410 C416 H41B 109.5 . .
H41A C416 H41B 109.5 . .
C410 C416 H41C 109.5 . .
H41A C416 H41C 109.5 . .
H41B C416 H41C 109.5 . .
C426 C420 C421 119.6(10) . .
C426 C420 C425 119.5(10) . .
C421 C420 C425 120.0 . .
C420 C421 C422 120.0 . .
C420 C421 H421 120.0 . .
C422 C421 H421 120.0 . .
C423 C422 C421 120.0 . .
C423 C422 H422 120.0 . .
C421 C422 H422 120.0 . .
C424 C423 C422 120.0 . .
C424 C423 H423 120.0 . .
C422 C423 H423 120.0 . .
C423 C424 C425 120.0 . .
C423 C424 H424 120.0 . .
C425 C424 H424 120.0 . .
C424 C425 C420 120.0 . .
C424 C425 H425 120.0 . .
C420 C425 H425 120.0 . .
C420 C426 H42A 109.5 . .
C420 C426 H42B 109.5 . .
H42A C426 H42B 109.5 . .
C420 C426 H42C 109.5 . .
H42A C426 H42C 109.5 . .
H42B C426 H42C 109.5 . .
C436 C430 C431 119.8(9) . .
C436 C430 C435 119.7(9) . .
C431 C430 C435 120.0 . .
C432 C431 C430 120.0 . .
C432 C431 H431 120.0 . .
C430 C431 H431 120.0 . .
C433 C432 C431 120.0 . .
C433 C432 H432 120.0 . .
C431 C432 H432 120.0 . .
C432 C433 C434 120.0 . .
C432 C433 H433 120.0 . .
C434 C433 H433 120.0 . .
C435 C434 C433 120.0 . .
C435 C434 H434 120.0 . .
C433 C434 H434 120.0 . .
C434 C435 C430 120.0 . .
C434 C435 H435 120.0 . .
C430 C435 H435 120.0 . .
C430 C436 H43D 109.5 . .
C430 C436 H43E 109.5 . .
H43D C436 H43E 109.5 . .
C430 C436 H43F 109.5 . .
H43D C436 H43F 109.5 . .
H43E C436 H43F 109.5 . .
C441 C440 C445 120.0 . .
C441 C440 C446 119.2(9) . .
C445 C440 C446 119.7(9) . .
C440 C441 C442 120.0 . .
C440 C441 H441 120.0 . .
C442 C441 H441 120.0 . .
C441 C442 C443 120.0 . .
C441 C442 H442 120.0 . .
C443 C442 H442 120.0 . .
C444 C443 C442 120.0 . .
C444 C443 H443 120.0 . .
C442 C443 H443 120.0 . .
C445 C444 C443 120.0 . .
C445 C444 H444 120.0 . .
C443 C444 H444 120.0 . .
C444 C445 C440 120.0 . .
C444 C445 H445 120.0 . .
C440 C445 H445 120.0 . .
C440 C446 H44D 109.5 . .
C440 C446 H44E 109.5 . .
H44D C446 H44E 109.5 . .
C440 C446 H44F 109.5 . .
H44D C446 H44F 109.5 . .
H44E C446 H44F 109.5 . .
C451 C450 C455 120.0 . .
C451 C450 C456 119.9(8) . .
C455 C450 C456 119.9(8) . .
C452 C451 C450 120.0 . .
C452 C451 H451 120.0 . .
C450 C451 H451 120.0 . .
C451 C452 C453 120.0 . .
C451 C452 H452 120.0 . .
C453 C452 H452 120.0 . .
C454 C453 C452 120.0 . .
C454 C453 H453 120.0 . .
C452 C453 H453 120.0 . .
C453 C454 C455 120.0 . .
C453 C454 H454 120.0 . .
C455 C454 H454 120.0 . .
C454 C455 C450 120.0 . .
C454 C455 H455 120.0 . .
C450 C455 H455 120.0 . .
C450 C456 H45D 109.5 . .
C450 C456 H45E 109.5 . .
H45D C456 H45E 109.5 . .
C450 C456 H45F 109.5 . .
H45D C456 H45F 109.5 . .
H45E C456 H45F 109.5 . .
C466 C460 C461 119.2(9) . .
C466 C460 C465 120.3(9) . .
C461 C460 C465 120.0 . .
C460 C461 C462 120.0 . .
C460 C461 H461 120.0 . .
C462 C461 H461 120.0 . .
C463 C462 C461 120.0 . .
C463 C462 H462 120.0 . .
C461 C462 H462 120.0 . .
C462 C463 C464 120.0 . .
C462 C463 H463 120.0 . .
C464 C463 H463 120.0 . .
C465 C464 C463 120.0 . .
C465 C464 H464 120.0 . .
C463 C464 H464 120.0 . .
C464 C465 C460 120.0 . .
C464 C465 H465 120.0 . .
C460 C465 H465 120.0 . .
C460 C466 H46A 109.5 . .
C460 C466 H46B 109.5 . .
H46A C466 H46B 109.5 . .
C460 C466 H46C 109.5 . .
H46A C466 H46C 109.5 . .
H46B C466 H46C 109.5 . .
C471 C470 C475 120.0 . .
C471 C470 C476 119.7(8) . .
C475 C470 C476 119.7(8) . .
C470 C471 C472 120.00(9) . .
C470 C471 H471 120.0 . .
C472 C471 H471 120.0 . .
C473 C472 C471 120.00(6) . .
C473 C472 H472 120.0 . .
C471 C472 H472 120.0 . .
C472 C473 C474 120.0 . .
C472 C473 H473 120.0 . .
C474 C473 H473 120.0 . .
C475 C474 C473 120.00(11) . .
C475 C474 H474 120.0 . .
C473 C474 H474 120.0 . .
C474 C475 C470 120.00(6) . .
C474 C475 H475 120.0 . .
C470 C475 H475 120.0 . .
C470 C476 H47A 109.5 . .
C470 C476 H47B 109.5 . .
H47A C476 H47B 109.5 . .
C470 C476 H47C 109.5 . .
H47A C476 H47C 109.5 . .
H47B C476 H47C 109.5 . .
C481 C480 C485 120.0 . .
C481 C480 C486 119.4(9) . .
C485 C480 C486 119.2(9) . .
C480 C481 C482 120.0 . .
C480 C481 H481 120.0 . .
C482 C481 H481 120.0 . .
C483 C482 C481 120.0 . .
C483 C482 H482 120.0 . .
C481 C482 H482 120.0 . .
C482 C483 C484 120.0 . .
C482 C483 H483 120.0 . .
C484 C483 H483 120.0 . .
C485 C484 C483 120.0 . .
C485 C484 H484 120.0 . .
C483 C484 H484 120.0 . .
C484 C485 C480 120.0 . .
C484 C485 H485 120.0 . .
C480 C485 H485 120.0 . .
C480 C486 H48D 109.5 . .
C480 C486 H48E 109.5 . .
H48D C486 H48E 109.5 . .
C480 C486 H48F 109.5 . .
H48D C486 H48F 109.5 . .
H48E C486 H48F 109.5 . .
S1 C500 C234 63.2(19) . .
S1 C500 H50D 109.5 . .
C234 C500 H50D 172.6 . .
S1 C500 H50E 109.5 . .
C234 C500 H50E 74.7 . .
H50D C500 H50E 109.5 . .
S1 C500 H50F 109.5 . .
C234 C500 H50F 73.9 . .
H50D C500 H50F 109.5 . .
H50E C500 H50F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 F1 1.932(5) .
Cr1 O1 1.953(8) .
Cr1 O30 1.954(8) .
Cr1 O3 1.959(8) .
Cr1 F8 1.961(5) .
Cr1 O32 1.978(9) .
Cr2 F1 1.939(5) .
Cr2 F2 1.949(6) .
Cr2 O2 1.955(10) .
Cr2 O5 1.971(10) .
Cr2 O4 1.975(10) .
Cr2 O7 2.002(10) .
Cr3 F2 1.923(5) .
Cr3 O8 1.943(10) .
Cr3 O6 1.955(9) .
Cr3 O11 1.958(9) .
Cr3 O9 1.958(9) .
Cr3 F3 1.967(6) .
Cr4 F3 1.918(5) .
Cr4 O12 1.928(9) .
Cr4 F4 1.929(6) .
Cr4 O10 1.935(8) .
Cr4 O13 1.952(9) .
Cr4 O15 1.956(8) .
Cr5 F5 1.922(6) .
Cr5 F4 1.927(6) .
Cr5 O19 1.932(10) .
Cr5 O14 1.935(9) .
Cr5 O17 1.950(9) .
Cr5 O16 1.952(9) .
Cr6 F6 1.907(5) .
Cr6 F5 1.917(6) .
Cr6 O20 1.917(9) .
Cr6 O18 1.946(9) .
Cr6 O21 1.957(9) .
Cr6 O23 1.962(9) .
Cr7 F7 1.921(5) .
Cr7 O25 1.927(8) .
Cr7 F6 1.936(6) .
Cr7 O27 1.936(8) .
Cr7 O24 1.947(7) .
Cr7 O22 1.961(8) .
Cr8 F8 1.923(5) .
Cr8 O29 1.937(8) .
Cr8 F7 1.943(5) .
Cr8 O28 1.952(8) .
Cr8 O31 1.954(9) .
Cr8 O26 1.964(8) .
Cr9 F16 1.921(5) .
Cr9 F9 1.935(5) .
Cr9 O62 1.936(7) .
Cr9 O64 1.949(8) .
Cr9 O35 1.969(7) .
Cr9 O33 1.972(8) .
Cr10 F9 1.915(5) .
Cr10 F10 1.920(5) .
Cr10 O36 1.940(7) .
Cr10 O39 1.940(7) .
Cr10 O34 1.952(8) .
Cr10 O37 1.961(7) .
Cr11 F10 1.914(5) .
Cr11 F11 1.928(6) .
Cr11 O43 1.933(8) .
Cr11 O41 1.952(8) .
Cr11 O40 1.957(8) .
Cr11 O38 1.967(8) .
Cr12 F12 1.911(6) .
Cr12 F11 1.927(6) .
Cr12 O45 1.931(9) .
Cr12 O47 1.933(10) .
Cr12 O44 1.948(9) .
Cr12 O42 1.957(9) .
Cr13 F13 1.914(5) .
Cr13 O49 1.928(10) .
Cr13 O51 1.937(10) .
Cr13 F12 1.941(6) .
Cr13 O46 1.958(8) .
Cr13 O48 1.971(9) .
Cr14 F14 1.952(5) .
Cr14 O53 1.954(9) .
Cr14 O52 1.956(9) .
Cr14 F13 1.964(6) .
Cr14 O55 1.973(8) .
Cr14 O50 1.989(8) .
Cr15 O56 1.938(8) .
Cr15 O54 1.940(8) .
Cr15 F14 1.943(5) .
Cr15 F15 1.960(5) .
Cr15 O59 1.974(7) .
Cr15 O57 1.998(8) .
Cr16 F15 1.906(5) .
Cr16 O58 1.932(9) .
Cr16 O60 1.953(7) .
Cr16 F16 1.957(5) .
Cr16 O63 1.964(8) .
Cr16 O61 1.964(8) .
Cu1 O82 1.939(9) .
Cu1 O80 1.965(8) .
Cu1 O81 1.966(8) 2_656
Cu1 O83 1.972(9) 2_656
Cu1 N1 2.137(9) .
Cu1 Cu1 2.604(3) 2_656
O1 C1 1.238(13) .
O2 C1 1.229(14) .
O3 C6 1.208(14) .
O4 C6 1.227(15) .
O5 C11 1.207(15) .
O6 C11 1.238(15) .
O7 C16 1.226(15) .
O8 C16 1.245(15) .
O9 C21 1.245(14) .
O10 C21 1.273(15) .
O11 C26 1.248(17) .
O12 C26 1.256(17) .
O13 C31 1.272(15) .
O14 C31 1.225(16) .
O15 C36 1.254(14) .
O16 C36 1.268(14) .
O17 C41 1.223(15) .
O18 C41 1.261(15) .
O19 C46 1.249(16) .
O20 C46 1.227(16) .
O21 C51 1.225(14) .
O22 C51 1.233(14) .
O23 C56 1.245(13) .
O24 C56 1.265(12) .
O25 C61 1.233(13) .
O26 C61 1.280(13) .
O27 C66 1.234(14) .
O28 C66 1.292(14) .
O29 C71 1.274(14) .
O30 C71 1.233(14) .
O31 C76 1.276(14) .
O32 C76 1.230(15) .
O33 C81 1.259(13) .
O34 C81 1.265(13) .
O35 C86 1.253(12) .
O36 C86 1.250(13) .
O37 C91 1.240(13) .
O38 C91 1.271(13) .
O39 C96 1.258(13) .
O40 C96 1.258(13) .
O41 C101 1.230(13) .
O42 C101 1.249(13) .
O43 C106 1.250(15) .
O44 C106 1.246(15) .
O45 C111 1.244(14) .
O46 C111 1.235(14) .
O47 C116 1.277(14) .
O48 C116 1.226(14) .
O49 C121 1.235(15) .
O50 C121 1.254(14) .
O51 C126 1.271(16) .
O52 C126 1.229(16) .
O53 C131 1.252(15) .
O54 C131 1.254(15) .
O55 C136 1.280(14) .
O56 C136 1.238(14) .
O57 C141 1.266(13) .
O58 C141 1.247(13) .
O59 C146 1.244(12) .
O60 C146 1.254(12) .
O61 C151 1.256(14) .
O62 C151 1.260(14) .
O63 C156 1.293(13) .
O64 C156 1.239(13) .
C1 C2 1.557(18) .
C2 C3 1.474(12) .
C2 C4 1.475(12) .
C2 C5 1.500(12) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.505(19) .
C7 C9 1.488(13) .
C7 C10 1.493(13) .
C7 C8 1.501(13) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.530(19) .
C12 C15 1.469(12) .
C12 C13 1.478(12) .
C12 C14 1.490(13) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.487(18) .
C17 C18 1.480(12) .
C17 C19 1.484(12) .
C17 C20 1.486(12) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.551(17) .
C22 C24 1.485(12) .
C22 C23 1.494(11) .
C22 C25 1.499(12) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.554(19) .
C27 C28 1.468(12) .
C27 C29 1.476(13) .
C27 C30 1.478(13) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.522(17) .
C32 C33 1.466(12) .
C32 C34 1.488(12) .
C32 C35 1.490(12) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.487(16) .
C37 C39 1.471(12) .
C37 C38 1.471(12) .
C37 C40 1.488(12) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.539(16) .
C42 C44 1.474(12) .
C42 C43 1.480(12) .
C42 C45 1.493(11) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.537(17) .
C47 C49 1.445(13) .
C47 C50 1.450(12) .
C47 C48 1.472(13) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.516(17) .
C52 C53 1.464(12) .
C52 C55 1.463(12) .
C52 C54 1.483(12) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.512(15) .
C57 C59 1.469(11) .
C57 C60 1.471(11) .
C57 C58 1.482(11) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.523(16) .
C62 C63 1.454(12) .
C62 C64 1.487(11) .
C62 C65 1.550(12) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.529(16) .
C67 C70 1.464(12) .
C67 C68 1.477(12) .
C67 C69 1.501(12) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.512(17) .
C72 C74 1.465(13) .
C72 C75 1.473(12) .
C72 C73 1.473(13) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C77 1.557(18) .
C77 C78 1.483(12) .
C77 C80 1.493(12) .
C77 C79 1.496(12) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.537(16) .
C82 C84 1.475(11) .
C82 C83 1.482(11) .
C82 C85 1.488(11) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 C87 1.540(15) .
C87 C88 1.492(11) .
C87 C89 1.496(11) .
C87 C90 1.500(10) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C92 1.500(16) .
C92 C93 1.462(11) .
C92 C94 1.478(12) .
C92 C95 1.490(12) .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 C97 1.537(15) .
C97 C98 1.475(12) .
C97 C100 1.476(12) .
C97 C99 1.478(12) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C100 H10D 0.9600 .
C100 H10E 0.9600 .
C100 H10F 0.9600 .
C101 C102 1.549(16) .
C102 C103 1.479(11) .
C102 C104 1.497(11) .
C102 C105 1.500(11) .
C103 H10G 0.9600 .
C103 H10H 0.9600 .
C103 H10I 0.9600 .
C104 H10J 0.9600 .
C104 H10K 0.9600 .
C104 H10L 0.9600 .
C105 H10M 0.9600 .
C105 H10N 0.9600 .
C105 H10O 0.9600 .
C106 C107 1.523(17) .
C107 C110 1.449(12) .
C107 C109 1.473(13) .
C107 C108 1.487(13) .
C108 H10P 0.9600 .
C108 H10Q 0.9600 .
C108 H10R 0.9600 .
C109 H10S 0.9600 .
C109 H10T 0.9600 .
C109 H10U 0.9600 .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 0.9600 .
C111 C112 1.526(16) .
C112 C113 1.467(11) .
C112 C114 1.485(12) .
C112 C115 1.497(12) .
C113 H11D 0.9600 .
C113 H11E 0.9600 .
C113 H11F 0.9600 .
C114 H11G 0.9600 .
C114 H11H 0.9600 .
C114 H11I 0.9600 .
C115 H11J 0.9600 .
C115 H11K 0.9600 .
C115 H11L 0.9600 .
C116 C117 1.519(18) .
C117 C118 1.474(12) .
C117 C120 1.484(12) .
C117 C119 1.486(13) .
C118 H11M 0.9600 .
C118 H11N 0.9600 .
C118 H11O 0.9600 .
C119 H11P 0.9600 .
C119 H11Q 0.9600 .
C119 H11R 0.9600 .
C120 H12A 0.9600 .
C120 H12B 0.9600 .
C120 H12C 0.9600 .
C121 C122 1.537(17) .
C122 C123 1.481(12) .
C122 C125 1.491(12) .
C122 C124 1.503(12) .
C123 H12D 0.9600 .
C123 H12E 0.9600 .
C123 H12F 0.9600 .
C124 H12G 0.9600 .
C124 H12H 0.9600 .
C124 H12I 0.9600 .
C125 H12J 0.9600 .
C125 H12K 0.9600 .
C125 H12L 0.9600 .
C126 C127 1.551(17) .
C127 C130 1.455(12) .
C127 C128 1.468(12) .
C127 C129 1.473(12) .
C128 H12M 0.9600 .
C128 H12N 0.9600 .
C128 H12O 0.9600 .
C129 H12P 0.9600 .
C129 H12Q 0.9600 .
C129 H12R 0.9600 .
C130 H13D 0.9600 .
C130 H13E 0.9600 .
C130 H13F 0.9600 .
C131 C132 1.535(16) .
C132 C134 1.466(12) .
C132 C135 1.484(12) .
C132 C133 1.502(12) .
C133 H13G 0.9600 .
C133 H13H 0.9600 .
C133 H13I 0.9600 .
C134 H13J 0.9600 .
C134 H13K 0.9600 .
C134 H13L 0.9600 .
C135 H13M 0.9600 .
C135 H13N 0.9600 .
C135 H13O 0.9600 .
C136 C137 1.497(17) .
C137 C139 1.448(12) .
C137 C138 1.471(12) .
C137 C140 1.474(13) .
C138 H13P 0.9600 .
C138 H13Q 0.9600 .
C138 H13R 0.9600 .
C139 H13S 0.9600 .
C139 H13T 0.9600 .
C139 H13U 0.9600 .
C140 H14D 0.9600 .
C140 H14E 0.9600 .
C140 H14F 0.9600 .
C141 C142 1.545(17) .
C142 C143 1.491(11) .
C142 C145 1.492(11) .
C142 C144 1.501(12) .
C143 H14G 0.9600 .
C143 H14H 0.9600 .
C143 H14I 0.9600 .
C144 H14J 0.9600 .
C144 H14K 0.9600 .
C144 H14L 0.9600 .
C145 H14M 0.9600 .
C145 H14N 0.9600 .
C145 H14O 0.9600 .
C146 C147 1.542(14) .
C147 C148 1.485(11) .
C147 C150 1.491(10) .
C147 C149 1.499(11) .
C148 H14P 0.9600 .
C148 H14Q 0.9600 .
C148 H14R 0.9600 .
C149 H14S 0.9600 .
C149 H14T 0.9600 .
C149 H14U 0.9600 .
C150 H15D 0.9600 .
C150 H15E 0.9600 .
C150 H15F 0.9600 .
C151 C152 1.524(16) .
C152 C153 1.486(11) .
C152 C155 1.487(11) .
C152 C154 1.507(12) .
C153 H15G 0.9600 .
C153 H15H 0.9600 .
C153 H15I 0.9600 .
C154 H15J 0.9600 .
C154 H15K 0.9600 .
C154 H15L 0.9600 .
C155 H15M 0.9600 .
C155 H15N 0.9600 .
C155 H15O 0.9600 .
C156 C157 1.514(16) .
C157 C160 1.488(11) .
C157 C158 1.494(11) .
C157 C159 1.503(11) .
C158 H15P 0.9600 .
C158 H15Q 0.9600 .
C158 H15R 0.9600 .
C159 H15S 0.9600 .
C159 H15T 0.9600 .
C159 H15U 0.9600 .
C160 H16A 0.9600 .
C160 H16B 0.9600 .
C160 H16C 0.9600 .
N1 C214 1.204(19) .
N1 C210 1.29(2) .
N2 C228 1.452(14) .
N2 C227 1.476(14) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C215 1.325(14) .
N3 C216 1.524(15) .
N3 H3D 0.9000 .
N3 H3E 0.9000 .
O80 C200 1.232(13) .
O81 C200 1.259(13) .
O81 Cu1 1.966(8) 2_656
O82 C205 1.241(14) .
O83 C205 1.285(14) .
O83 Cu1 1.972(9) 2_656
S1 C500 1.369(17) .
S1 C234 1.84(2) .
C200 C201 1.548(16) .
C201 C202 1.478(17) .
C201 C203 1.488(19) .
C201 C204 1.516(18) .
C202 H20D 0.9600 .
C202 H20E 0.9600 .
C202 H20F 0.9600 .
C203 H20G 0.9600 .
C203 H20H 0.9600 .
C203 H20I 0.9600 .
C204 H20J 0.9600 .
C204 H20K 0.9600 .
C204 H20L 0.9600 .
C205 C206 1.540(17) .
C206 C207 1.496(16) .
C206 C209 1.509(15) .
C206 C208 1.517(17) .
C207 H20M 0.9600 .
C207 H20N 0.9600 .
C207 H20O 0.9600 .
C208 H20P 0.9600 .
C208 H20Q 0.9600 .
C208 H20R 0.9600 .
C209 H20S 0.9600 .
C209 H20T 0.9600 .
C209 H20U 0.9600 .
C210 C211 1.42(2) .
C210 C214 2.04(3) .
C210 H210 0.9300 .
C211 C212 1.26(2) .
C211 H211 0.9300 .
C212 C213 1.322(18) .
C212 C215 1.479(16) .
C213 C214 1.40(2) .
C213 H213 0.9300 .
C214 H214 0.9300 .
C215 H21A 0.9700 .
C215 H21B 0.9700 .
C216 C217 1.32(2) .
C216 H21C 0.9700 .
C216 H21D 0.9700 .
C217 C218 1.60(2) .
C217 H21E 0.9700 .
C217 H21F 0.9700 .
C218 C219 1.43(2) .
C218 H21G 0.9700 .
C218 H21H 0.9700 .
C219 C220 1.51(3) .
C219 H21I 0.9700 .
C219 H21J 0.9700 .
C220 C221 1.59(3) .
C220 H22A 0.9700 .
C220 H22B 0.9700 .
C221 C222 1.46(3) .
C221 H22C 0.9700 .
C221 H22D 0.9700 .
C222 C223 1.30(3) .
C222 H22E 0.9700 .
C222 H22F 0.9700 .
C223 C224 1.56(3) .
C223 H22G 0.9700 .
C223 H22H 0.9700 .
C224 C225 1.41(2) .
C224 H22I 0.9700 .
C224 H22J 0.9700 .
C225 C226 1.481(18) .
C225 H22K 0.9700 .
C225 H22L 0.9700 .
C226 C227 1.408(16) .
C226 H22M 0.9700 .
C226 H22N 0.9700 .
C227 H22O 0.9700 .
C227 H22P 0.9700 .
C228 C231 1.467(16) .
C228 H22Q 0.9700 .
C228 H22R 0.9700 .
C229 C230 1.29(3) .
C229 C234 1.31(3) .
C229 H229 0.9300 .
C230 C231 1.324(19) .
C230 H230 0.9300 .
C231 C232 1.332(18) .
C232 C233 1.37(2) .
C232 H232 0.9300 .
C233 C234 1.28(3) .
C233 H233 0.9300 .
C234 C500 1.99(5) .
C400 C406 1.17(4) .
C400 C401 1.3900 .
C400 C405 1.3900 .
C401 C402 1.3900 .
C401 H401 0.9300 .
C402 C403 1.3900 .
C402 H402 0.9300 .
C403 C404 1.3900 .
C403 H403 0.9300 .
C404 C405 1.3900 .
C404 H404 0.9300 .
C405 H405 0.9300 .
C406 H40D 0.9600 .
C406 H40E 0.9600 .
C406 H40F 0.9600 .
C410 C411 1.3900 .
C410 C415 1.3900 .
C410 C416 1.49(2) .
C411 C412 1.3900 .
C411 H411 0.9300 .
C412 C413 1.3900 .
C412 H412 0.9300 .
C413 C414 1.3900 .
C413 H413 0.9300 .
C414 C415 1.3900 .
C414 H414 0.9300 .
C415 H415 0.9300 .
C416 H41A 0.9600 .
C416 H41B 0.9600 .
C416 H41C 0.9600 .
C420 C426 1.14(4) .
C420 C421 1.3900 .
C420 C425 1.3900 .
C421 C422 1.3900 .
C421 H421 0.9300 .
C422 C423 1.3900 .
C422 H422 0.9300 .
C423 C424 1.3900 .
C423 H423 0.9300 .
C424 C425 1.3900 .
C424 H424 0.9300 .
C425 H425 0.9300 .
C426 H42A 0.9600 .
C426 H42B 0.9600 .
C426 H42C 0.9600 .
C430 C436 1.32(9) .
C430 C431 1.3900 .
C430 C435 1.3900 .
C431 C432 1.3900 .
C431 H431 0.9300 .
C432 C433 1.3900 .
C432 H432 0.9300 .
C433 C434 1.3900 .
C433 H433 0.9300 .
C434 C435 1.3900 .
C434 H434 0.9300 .
C435 H435 0.9300 .
C436 H43D 0.9600 .
C436 H43E 0.9600 .
C436 H43F 0.9600 .
C440 C441 1.3900 .
C440 C445 1.3900 .
C440 C446 1.49(3) .
C441 C442 1.3900 .
C441 H441 0.9300 .
C442 C443 1.3900 .
C442 H442 0.9300 .
C443 C444 1.3900 .
C443 H443 0.9300 .
C444 C445 1.3900 .
C444 H444 0.9300 .
C445 H445 0.9300 .
C446 H44D 0.9600 .
C446 H44E 0.9600 .
C446 H44F 0.9600 .
C450 C451 1.3900 .
C450 C455 1.3900 .
C450 C456 1.438(19) .
C451 C452 1.3900 .
C451 H451 0.9300 .
C452 C453 1.3900 .
C452 H452 0.9300 .
C453 C454 1.3900 .
C453 H453 0.9300 .
C454 C455 1.3900 .
C454 H454 0.9300 .
C455 H455 0.9300 .
C456 H45D 0.9600 .
C456 H45E 0.9600 .
C456 H45F 0.9600 .
C460 C466 1.18(4) .
C460 C461 1.3900 .
C460 C465 1.3900 .
C461 C462 1.3900 .
C461 H461 0.9300 .
C462 C463 1.3900 .
C462 H462 0.9300 .
C463 C464 1.3900 .
C463 H463 0.9300 .
C464 C465 1.3900 .
C464 H464 0.9300 .
C465 H465 0.9300 .
C466 H46A 0.9600 .
C466 H46B 0.9600 .
C466 H46C 0.9600 .
C470 C471 1.3900 .
C470 C475 1.3900 .
C470 C476 1.73(8) .
C471 C472 1.3900 .
C471 H471 0.9300 .
C472 C473 1.3900(10) .
C472 H472 0.9300 .
C473 C474 1.3900 .
C473 H473 0.9300 .
C474 C475 1.3900 .
C474 H474 0.9300 .
C475 H475 0.9300 .
C476 H47A 0.9600 .
C476 H47B 0.9600 .
C476 H47C 0.9600 .
C480 C481 1.3900 .
C480 C485 1.3900 .
C480 C486 1.45(2) .
C481 C482 1.3900 .
C481 H481 0.9300 .
C482 C483 1.3900 .
C482 H482 0.9300 .
C483 C484 1.3900 .
C483 H483 0.9300 .
C484 C485 1.3900 .
C484 H484 0.9300 .
C485 H485 0.9300 .
C486 H48D 0.9600 .
C486 H48E 0.9600 .
C486 H48F 0.9600 .
C500 H50D 0.9600 .
C500 H50E 0.9600 .
C500 H50F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A F14 0.90 2.01 2.857(11) 156.1 .
N2 H2A F13 0.90 2.51 3.175(12) 131.3 .
N2 H2B F16 0.90 2.16 3.039(12) 165.3 .
N2 H2B F15 0.90 2.32 2.879(11) 120.5 .
N3 H3D F1 0.90 2.12 2.866(11) 139.1 .
N3 H3D F8 0.90 2.35 3.130(12) 144.3 .
N3 H3E F2 0.90 2.19 2.881(12) 132.9 .
N3 H3E F3 0.90 2.27 3.083(13) 150.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cr1 F1 Cr2 44.9(4) . . . .
O30 Cr1 F1 Cr2 -6(100) . . . .
O3 Cr1 F1 Cr2 -46.8(4) . . . .
F8 Cr1 F1 Cr2 135.5(3) . . . .
O32 Cr1 F1 Cr2 -134.6(4) . . . .
F2 Cr2 F1 Cr1 -138.9(3) . . . .
O2 Cr2 F1 Cr1 -48.9(4) . . . .
O5 Cr2 F1 Cr1 -122(13) . . . .
O4 Cr2 F1 Cr1 42.6(5) . . . .
O7 Cr2 F1 Cr1 129.5(4) . . . .
O8 Cr3 F2 Cr2 40.7(4) . . . .
O6 Cr3 F2 Cr2 -50.5(4) . . . .
O11 Cr3 F2 Cr2 -133(9) . . . .
O9 Cr3 F2 Cr2 -139.2(4) . . . .
F3 Cr3 F2 Cr2 130.9(3) . . . .
F1 Cr2 F2 Cr3 -137.9(3) . . . .
O2 Cr2 F2 Cr3 130.8(4) . . . .
O5 Cr2 F2 Cr3 42.6(5) . . . .
O4 Cr2 F2 Cr3 -85(11) . . . .
O7 Cr2 F2 Cr3 -47.8(4) . . . .
O12 Cr4 F3 Cr3 49.3(4) . . . .
F4 Cr4 F3 Cr3 -132.3(3) . . . .
O10 Cr4 F3 Cr3 -41.7(4) . . . .
O13 Cr4 F3 Cr3 42(10) . . . .
O15 Cr4 F3 Cr3 137.7(4) . . . .
F2 Cr3 F3 Cr4 142.9(3) . . . .
O8 Cr3 F3 Cr4 -123.1(4) . . . .
O6 Cr3 F3 Cr4 110(8) . . . .
O11 Cr3 F3 Cr4 -34.8(4) . . . .
O9 Cr3 F3 Cr4 53.5(4) . . . .
F5 Cr5 F4 Cr4 132.1(3) . . . .
O19 Cr5 F4 Cr4 -21(11) . . . .
O14 Cr5 F4 Cr4 -49.5(4) . . . .
O17 Cr5 F4 Cr4 -136.6(4) . . . .
O16 Cr5 F4 Cr4 41.8(4) . . . .
F3 Cr4 F4 Cr5 -143.3(3) . . . .
O12 Cr4 F4 Cr5 -31(11) . . . .
O10 Cr4 F4 Cr5 123.7(4) . . . .
O13 Cr4 F4 Cr5 36.8(4) . . . .
O15 Cr4 F4 Cr5 -53.4(4) . . . .
F6 Cr6 F5 Cr5 -135.3(3) . . . .
O20 Cr6 F5 Cr5 45.9(4) . . . .
O18 Cr6 F5 Cr5 -45.0(4) . . . .
O21 Cr6 F5 Cr5 23(9) . . . .
O23 Cr6 F5 Cr5 133.7(4) . . . .
F4 Cr5 F5 Cr6 137.9(3) . . . .
O19 Cr5 F5 Cr6 -43.1(4) . . . .
O14 Cr5 F5 Cr6 2(9) . . . .
O17 Cr5 F5 Cr6 48.4(4) . . . .
O16 Cr5 F5 Cr6 -130.3(4) . . . .
F5 Cr6 F6 Cr7 -134.2(3) . . . .
O20 Cr6 F6 Cr7 14(11) . . . .
O18 Cr6 F6 Cr7 134.5(4) . . . .
O21 Cr6 F6 Cr7 46.7(4) . . . .
O23 Cr6 F6 Cr7 -45.2(4) . . . .
F7 Cr7 F6 Cr6 139.9(3) . . . .
O25 Cr7 F6 Cr6 -127.8(4) . . . .
O27 Cr7 F6 Cr6 65(28) . . . .
O24 Cr7 F6 Cr6 50.3(4) . . . .
O22 Cr7 F6 Cr6 -40.8(4) . . . .
O25 Cr7 F7 Cr8 40.3(4) . . . .
F6 Cr7 F7 Cr8 129.6(3) . . . .
O27 Cr7 F7 Cr8 -51.0(4) . . . .
O24 Cr7 F7 Cr8 -139.6(4) . . . .
O22 Cr7 F7 Cr8 2(22) . . . .
F8 Cr8 F7 Cr7 -143.4(3) . . . .
O29 Cr8 F7 Cr7 -45(7) . . . .
O28 Cr8 F7 Cr7 35.8(4) . . . .
O31 Cr8 F7 Cr7 123.8(4) . . . .
O26 Cr8 F7 Cr7 -53.7(4) . . . .
O29 Cr8 F8 Cr1 51.8(4) . . . .
F7 Cr8 F8 Cr1 -130.5(3) . . . .
O28 Cr8 F8 Cr1 75(10) . . . .
O31 Cr8 F8 Cr1 -40.7(4) . . . .
O26 Cr8 F8 Cr1 139.9(3) . . . .
F1 Cr1 F8 Cr8 145.0(3) . . . .
O1 Cr1 F8 Cr8 -123.1(3) . . . .
O30 Cr1 F8 Cr8 -35.1(4) . . . .
O3 Cr1 F8 Cr8 87(7) . . . .
O32 Cr1 F8 Cr8 55.5(4) . . . .
F10 Cr10 F9 Cr9 -128.9(3) . . . .
O36 Cr10 F9 Cr9 52.9(4) . . . .
O39 Cr10 F9 Cr9 140.9(3) . . . .
O34 Cr10 F9 Cr9 -38.9(4) . . . .
O37 Cr10 F9 Cr9 19(13) . . . .
F16 Cr9 F9 Cr10 146.4(3) . . . .
O62 Cr9 F9 Cr10 85(32) . . . .
O64 Cr9 F9 Cr10 -120.9(4) . . . .
O35 Cr9 F9 Cr10 -35.3(4) . . . .
O33 Cr9 F9 Cr10 54.4(4) . . . .
F11 Cr11 F10 Cr10 126.8(3) . . . .
O43 Cr11 F10 Cr10 -54(6) . . . .
O41 Cr11 F10 Cr10 -142.6(4) . . . .
O40 Cr11 F10 Cr10 37.4(4) . . . .
O38 Cr11 F10 Cr10 -52.4(4) . . . .
F9 Cr10 F10 Cr11 -145.6(3) . . . .
O36 Cr10 F10 Cr11 -91(7) . . . .
O39 Cr10 F10 Cr11 -54.3(4) . . . .
O34 Cr10 F10 Cr11 121.9(4) . . . .
O37 Cr10 F10 Cr11 35.1(4) . . . .
F10 Cr11 F11 Cr12 139.6(3) . . . .
O43 Cr11 F11 Cr12 -40.3(4) . . . .
O41 Cr11 F11 Cr12 50.6(4) . . . .
O40 Cr11 F11 Cr12 -128.3(4) . . . .
O38 Cr11 F11 Cr12 -137(22) . . . .
F12 Cr12 F11 Cr11 -134.3(4) . . . .
O45 Cr12 F11 Cr11 14(7) . . . .
O47 Cr12 F11 Cr11 134.0(4) . . . .
O44 Cr12 F11 Cr11 45.9(4) . . . .
O42 Cr12 F11 Cr11 -44.6(4) . . . .
F11 Cr12 F12 Cr13 -132.4(3) . . . .
O45 Cr12 F12 Cr13 49.1(4) . . . .
O47 Cr12 F12 Cr13 -42.2(4) . . . .
O44 Cr12 F12 Cr13 41(11) . . . .
O42 Cr12 F12 Cr13 137.5(4) . . . .
F13 Cr13 F12 Cr12 142.6(3) . . . .
O49 Cr13 F12 Cr12 -124.8(4) . . . .
O51 Cr13 F12 Cr12 28(6) . . . .
O46 Cr13 F12 Cr12 -38.3(4) . . . .
O48 Cr13 F12 Cr12 51.6(4) . . . .
O49 Cr13 F13 Cr14 45.4(4) . . . .
O51 Cr13 F13 Cr14 -47.4(5) . . . .
F12 Cr13 F13 Cr14 135.6(3) . . . .
O46 Cr13 F13 Cr14 21(20) . . . .
O48 Cr13 F13 Cr14 -135.4(4) . . . .
F14 Cr14 F13 Cr13 -139.6(4) . . . .
O53 Cr14 F13 Cr13 -140(16) . . . .
O52 Cr14 F13 Cr13 40.2(4) . . . .
O55 Cr14 F13 Cr13 128.2(4) . . . .
O50 Cr14 F13 Cr13 -49.7(4) . . . .
O56 Cr15 F14 Cr14 37.7(4) . . . .
O54 Cr15 F14 Cr14 -53.2(4) . . . .
F15 Cr15 F14 Cr14 127.6(3) . . . .
O59 Cr15 F14 Cr14 112(15) . . . .
O57 Cr15 F14 Cr14 -142.7(4) . . . .
O53 Cr14 F14 Cr15 41.0(4) . . . .
O52 Cr14 F14 Cr15 173(100) . . . .
F13 Cr14 F14 Cr15 -139.0(3) . . . .
O55 Cr14 F14 Cr15 -50.1(4) . . . .
O50 Cr14 F14 Cr15 130.8(4) . . . .
O58 Cr16 F15 Cr15 -39.9(4) . . . .
O60 Cr16 F15 Cr15 51.9(4) . . . .
F16 Cr16 F15 Cr15 -129.0(3) . . . .
O63 Cr16 F15 Cr15 140.5(3) . . . .
O61 Cr16 F15 Cr15 86(14) . . . .
O56 Cr15 F15 Cr16 -120.4(4) . . . .
O54 Cr15 F15 Cr16 128(7) . . . .
F14 Cr15 F15 Cr16 146.2(3) . . . .
O59 Cr15 F15 Cr16 -34.1(4) . . . .
O57 Cr15 F15 Cr16 54.8(4) . . . .
F9 Cr9 F16 Cr16 128.6(3) . . . .
O62 Cr9 F16 Cr16 -51.9(4) . . . .
O64 Cr9 F16 Cr16 39.5(4) . . . .
O35 Cr9 F16 Cr16 31(10) . . . .
O33 Cr9 F16 Cr16 -141.1(3) . . . .
F15 Cr16 F16 Cr9 -145.4(3) . . . .
O58 Cr16 F16 Cr9 121.2(4) . . . .
O60 Cr16 F16 Cr9 -112(12) . . . .
O63 Cr16 F16 Cr9 -55.7(4) . . . .
O61 Cr16 F16 Cr9 33.9(4) . . . .
F1 Cr1 O1 C1 -22.7(11) . . . .
O30 Cr1 O1 C1 157.2(11) . . . .
O3 Cr1 O1 C1 69.6(11) . . . .
F8 Cr1 O1 C1 -109.0(11) . . . .
O32 Cr1 O1 C1 139(13) . . . .
F1 Cr2 O2 C1 35.0(13) . . . .
F2 Cr2 O2 C1 121.9(13) . . . .
O5 Cr2 O2 C1 -146.7(14) . . . .
O4 Cr2 O2 C1 -57.0(14) . . . .
O7 Cr2 O2 C1 -98(11) . . . .
F1 Cr1 O3 C6 25.9(14) . . . .
O1 Cr1 O3 C6 -66.1(14) . . . .
O30 Cr1 O3 C6 -154.0(14) . . . .
F8 Cr1 O3 C6 84(7) . . . .
O32 Cr1 O3 C6 115.3(14) . . . .
F1 Cr2 O4 C6 -13.0(17) . . . .
F2 Cr2 O4 C6 -65(12) . . . .
O2 Cr2 O4 C6 78.4(17) . . . .
O5 Cr2 O4 C6 166.5(17) . . . .
O7 Cr2 O4 C6 -103.0(17) . . . .
F1 Cr2 O5 C11 -23(15) . . . .
F2 Cr2 O5 C11 -5.6(18) . . . .
O2 Cr2 O5 C11 -95.6(18) . . . .
O4 Cr2 O5 C11 172.9(18) . . . .
O7 Cr2 O5 C11 86.0(18) . . . .
F2 Cr3 O6 C11 30.5(14) . . . .
O8 Cr3 O6 C11 -63.5(14) . . . .
O11 Cr3 O6 C11 -151.8(14) . . . .
O9 Cr3 O6 C11 119.9(14) . . . .
F3 Cr3 O6 C11 63(9) . . . .
F1 Cr2 O7 C16 125.1(12) . . . .
F2 Cr2 O7 C16 38.1(12) . . . .
O2 Cr2 O7 C16 -102(11) . . . .
O5 Cr2 O7 C16 -53.3(13) . . . .
O4 Cr2 O7 C16 -143.1(13) . . . .
F2 Cr3 O8 C16 -14.0(13) . . . .
O6 Cr3 O8 C16 77.7(13) . . . .
O11 Cr3 O8 C16 165.7(13) . . . .
O9 Cr3 O8 C16 164(6) . . . .
F3 Cr3 O8 C16 -100.3(13) . . . .
F2 Cr3 O9 C21 -128.7(10) . . . .
O8 Cr3 O9 C21 54(6) . . . .
O6 Cr3 O9 C21 139.7(10) . . . .
O11 Cr3 O9 C21 51.6(10) . . . .
F3 Cr3 O9 C21 -42.4(10) . . . .
F3 Cr4 O10 C21 6.6(11) . . . .
O12 Cr4 O10 C21 -85.1(11) . . . .
F4 Cr4 O10 C21 95.6(11) . . . .
O13 Cr4 O10 C21 -171.5(11) . . . .
O15 Cr4 O10 C21 -162(6) . . . .
F2 Cr3 O11 C26 -100(9) . . . .
O8 Cr3 O11 C26 86.4(14) . . . .
O6 Cr3 O11 C26 177.5(14) . . . .
O9 Cr3 O11 C26 -93.7(14) . . . .
F3 Cr3 O11 C26 -3.9(14) . . . .
F3 Cr4 O12 C26 -42.3(13) . . . .
F4 Cr4 O12 C26 -155(10) . . . .
O10 Cr4 O12 C26 50.6(13) . . . .
O13 Cr4 O12 C26 137.4(13) . . . .
O15 Cr4 O12 C26 -132.3(13) . . . .
F3 Cr4 O13 C31 -173(100) . . . .
O12 Cr4 O13 C31 -180.0(13) . . . .
F4 Cr4 O13 C31 1.6(12) . . . .
O10 Cr4 O13 C31 -88.9(12) . . . .
O15 Cr4 O13 C31 91.6(12) . . . .
F5 Cr5 O14 C31 173(100) . . . .
F4 Cr5 O14 C31 37.8(14) . . . .
O19 Cr5 O14 C31 -141.2(14) . . . .
O17 Cr5 O14 C31 127.2(14) . . . .
O16 Cr5 O14 C31 -54.1(14) . . . .
F3 Cr4 O15 C36 132.3(10) . . . .
O12 Cr4 O15 C36 -136.0(10) . . . .
F4 Cr4 O15 C36 43.3(10) . . . .
O10 Cr4 O15 C36 -59(7) . . . .
O13 Cr4 O15 C36 -49.5(10) . . . .
F5 Cr5 O16 C36 -97.5(11) . . . .
F4 Cr5 O16 C36 -7.5(11) . . . .
O19 Cr5 O16 C36 170.8(12) . . . .
O14 Cr5 O16 C36 84.2(12) . . . .
O17 Cr5 O16 C36 122(10) . . . .
F5 Cr5 O17 C41 -31.4(11) . . . .
F4 Cr5 O17 C41 -121.4(11) . . . .
O19 Cr5 O17 C41 60.4(11) . . . .
O14 Cr5 O17 C41 146.9(11) . . . .
O16 Cr5 O17 C41 109(10) . . . .
F6 Cr6 O18 C41 112.6(11) . . . .
F5 Cr6 O18 C41 21.6(11) . . . .
O20 Cr6 O18 C41 -69.3(11) . . . .
O21 Cr6 O18 C41 -156.2(11) . . . .
O23 Cr6 O18 C41 -79(17) . . . .
F5 Cr5 O19 C46 12.9(14) . . . .
F4 Cr5 O19 C46 166(10) . . . .
O14 Cr5 O19 C46 -165.4(14) . . . .
O17 Cr5 O19 C46 -78.5(14) . . . .
O16 Cr5 O19 C46 103.1(14) . . . .
F6 Cr6 O20 C46 -171(10) . . . .
F5 Cr6 O20 C46 -22.7(15) . . . .
O18 Cr6 O20 C46 68.6(16) . . . .
O21 Cr6 O20 C46 156.4(16) . . . .
O23 Cr6 O20 C46 -111.6(16) . . . .
F6 Cr6 O21 C51 -26.7(14) . . . .
F5 Cr6 O21 C51 175(100) . . . .
O20 Cr6 O21 C51 152.1(14) . . . .
O18 Cr6 O21 C51 -116.9(14) . . . .
O23 Cr6 O21 C51 64.4(14) . . . .
F7 Cr7 O22 C51 134(21) . . . .
O25 Cr7 O22 C51 95.9(12) . . . .
F6 Cr7 O22 C51 6.7(12) . . . .
O27 Cr7 O22 C51 -172.6(12) . . . .
O24 Cr7 O22 C51 -84.1(12) . . . .
F6 Cr6 O23 C56 15.5(12) . . . .
F5 Cr6 O23 C56 106.5(12) . . . .
O20 Cr6 O23 C56 -162.6(12) . . . .
O18 Cr6 O23 C56 -153(16) . . . .
O21 Cr6 O23 C56 -75.8(12) . . . .
F7 Cr7 O24 C56 -118.7(10) . . . .
O25 Cr7 O24 C56 63(11) . . . .
F6 Cr7 O24 C56 -30.4(10) . . . .
O27 Cr7 O24 C56 149.7(10) . . . .
O22 Cr7 O24 C56 61.8(10) . . . .
F7 Cr7 O25 C61 -3.6(11) . . . .
F6 Cr7 O25 C61 -91.9(11) . . . .
O27 Cr7 O25 C61 87.9(11) . . . .
O24 Cr7 O25 C61 175(100) . . . .
O22 Cr7 O25 C61 175.8(11) . . . .
F8 Cr8 O26 C61 133.5(9) . . . .
O29 Cr8 O26 C61 -135.0(9) . . . .
F7 Cr8 O26 C61 44.6(9) . . . .
O28 Cr8 O26 C61 -48.2(9) . . . .
O31 Cr8 O26 C61 -33(7) . . . .
F7 Cr7 O27 C66 40.5(11) . . . .
O25 Cr7 O27 C66 -51.8(11) . . . .
F6 Cr7 O27 C66 115(28) . . . .
O24 Cr7 O27 C66 130.0(11) . . . .
O22 Cr7 O27 C66 -138.8(11) . . . .
F8 Cr8 O28 C66 161(9) . . . .
O29 Cr8 O28 C66 -175.7(11) . . . .
F7 Cr8 O28 C66 6.6(11) . . . .
O31 Cr8 O28 C66 -83.2(11) . . . .
O26 Cr8 O28 C66 96.2(11) . . . .
F8 Cr8 O29 C71 -47.5(10) . . . .
F7 Cr8 O29 C71 -146(7) . . . .
O28 Cr8 O29 C71 133.2(10) . . . .
O31 Cr8 O29 C71 45.4(10) . . . .
O26 Cr8 O29 C71 -137.2(10) . . . .
F1 Cr1 O30 C71 138(100) . . . .
O1 Cr1 O30 C71 86.3(13) . . . .
O3 Cr1 O30 C71 178.1(13) . . . .
F8 Cr1 O30 C71 -4.3(13) . . . .
O32 Cr1 O30 C71 -94.1(13) . . . .
F8 Cr8 O31 C76 -0.3(11) . . . .
O29 Cr8 O31 C76 -91.9(11) . . . .
F7 Cr8 O31 C76 88.6(11) . . . .
O28 Cr8 O31 C76 -178.7(11) . . . .
O26 Cr8 O31 C76 167(7) . . . .
F1 Cr1 O32 C76 -130.9(10) . . . .
O1 Cr1 O32 C76 67(14) . . . .
O30 Cr1 O32 C76 49.2(11) . . . .
O3 Cr1 O32 C76 136.8(11) . . . .
F8 Cr1 O32 C76 -44.6(10) . . . .
F16 Cr9 O33 C81 -135.7(9) . . . .
F9 Cr9 O33 C81 -48.2(9) . . . .
O62 Cr9 O33 C81 132.1(9) . . . .
O64 Cr9 O33 C81 37(4) . . . .
O35 Cr9 O33 C81 44.5(9) . . . .
F9 Cr10 O34 C81 1.4(10) . . . .
F10 Cr10 O34 C81 89.2(10) . . . .
O36 Cr10 O34 C81 -89.5(10) . . . .
O39 Cr10 O34 C81 -175(100) . . . .
O37 Cr10 O34 C81 -177.5(10) . . . .
F16 Cr9 O35 C86 86(10) . . . .
F9 Cr9 O35 C86 -11.3(10) . . . .
O62 Cr9 O35 C86 169.2(10) . . . .
O64 Cr9 O35 C86 77.7(10) . . . .
O33 Cr9 O35 C86 -101.7(10) . . . .
F9 Cr10 O36 C86 -42.9(9) . . . .
F10 Cr10 O36 C86 -97(7) . . . .
O39 Cr10 O36 C86 -134.2(9) . . . .
O34 Cr10 O36 C86 49.6(9) . . . .
O37 Cr10 O36 C86 136.3(9) . . . .
F9 Cr10 O37 C91 -140(13) . . . .
F10 Cr10 O37 C91 7.7(11) . . . .
O36 Cr10 O37 C91 -174.1(11) . . . .
O39 Cr10 O37 C91 97.9(11) . . . .
O34 Cr10 O37 C91 -82.2(11) . . . .
F10 Cr11 O38 C91 46.9(9) . . . .
F11 Cr11 O38 C91 -36(22) . . . .
O43 Cr11 O38 C91 -133.2(10) . . . .
O41 Cr11 O38 C91 135.9(10) . . . .
O40 Cr11 O38 C91 -45.2(10) . . . .
F9 Cr10 O39 C96 137.9(9) . . . .
F10 Cr10 O39 C96 50.1(9) . . . .
O36 Cr10 O39 C96 -131.3(9) . . . .
O34 Cr10 O39 C96 -45(5) . . . .
O37 Cr10 O39 C96 -43.2(9) . . . .
F10 Cr11 O40 C96 0.2(11) . . . .
F11 Cr11 O40 C96 -89.6(10) . . . .
O43 Cr11 O40 C96 177.3(11) . . . .
O41 Cr11 O40 C96 176(100) . . . .
O38 Cr11 O40 C96 90.3(11) . . . .
F10 Cr11 O41 C101 -119.8(9) . . . .
F11 Cr11 O41 C101 -30.0(9) . . . .
O43 Cr11 O41 C101 63.0(10) . . . .
O40 Cr11 O41 C101 65(20) . . . .
O38 Cr11 O41 C101 150.1(9) . . . .
F12 Cr12 O42 C101 103.5(11) . . . .
F11 Cr12 O42 C101 12.6(11) . . . .
O45 Cr12 O42 C101 -165.0(11) . . . .
O47 Cr12 O42 C101 -89(14) . . . .
O44 Cr12 O42 C101 -78.5(11) . . . .
F10 Cr11 O43 C106 -169(6) . . . .
F11 Cr11 O43 C106 10.0(12) . . . .
O41 Cr11 O43 C106 -80.7(12) . . . .
O40 Cr11 O43 C106 99.3(12) . . . .
O38 Cr11 O43 C106 -170.8(12) . . . .
F12 Cr12 O44 C106 158(10) . . . .
F11 Cr12 O44 C106 -28.8(13) . . . .
O45 Cr12 O44 C106 149.7(13) . . . .
O47 Cr12 O44 C106 -118.9(13) . . . .
O42 Cr12 O44 C106 61.4(13) . . . .
F12 Cr12 O45 C111 -33.6(11) . . . .
F11 Cr12 O45 C111 178(100) . . . .
O47 Cr12 O45 C111 58.2(12) . . . .
O44 Cr12 O45 C111 146.1(12) . . . .
O42 Cr12 O45 C111 -123.3(11) . . . .
F13 Cr13 O46 C111 115(19) . . . .
O49 Cr13 O46 C111 90.1(12) . . . .
O51 Cr13 O46 C111 -177.1(13) . . . .
F12 Cr13 O46 C111 -0.1(12) . . . .
O48 Cr13 O46 C111 -89.1(12) . . . .
F12 Cr12 O47 C116 11.6(11) . . . .
F11 Cr12 O47 C116 102.4(11) . . . .
O45 Cr12 O47 C116 -80.0(11) . . . .
O44 Cr12 O47 C116 -166.4(11) . . . .
O42 Cr12 O47 C116 -156(14) . . . .
F13 Cr13 O48 C116 -131.4(11) . . . .
O49 Cr13 O48 C116 36(7) . . . .
O51 Cr13 O48 C116 135.9(12) . . . .
F12 Cr13 O48 C116 -42.8(11) . . . .
O46 Cr13 O48 C116 49.0(12) . . . .
F13 Cr13 O49 C121 -19.8(13) . . . .
O51 Cr13 O49 C121 73.0(13) . . . .
F12 Cr13 O49 C121 -108.5(13) . . . .
O46 Cr13 O49 C121 159.8(13) . . . .
O48 Cr13 O49 C121 172(6) . . . .
F14 Cr14 O50 C121 120.5(10) . . . .
O53 Cr14 O50 C121 -147.8(10) . . . .
O52 Cr14 O50 C121 -59.3(10) . . . .
F13 Cr14 O50 C121 33.5(10) . . . .
O55 Cr14 O50 C121 -35(9) . . . .
F13 Cr13 O51 C126 30.4(12) . . . .
O49 Cr13 O51 C126 -62.3(12) . . . .
F12 Cr13 O51 C126 145(5) . . . .
O46 Cr13 O51 C126 -148.6(12) . . . .
O48 Cr13 O51 C126 121.3(12) . . . .
F14 Cr14 O52 C126 40(66) . . . .
O53 Cr14 O52 C126 172.1(12) . . . .
F13 Cr14 O52 C126 -7.9(12) . . . .
O55 Cr14 O52 C126 -96.8(12) . . . .
O50 Cr14 O52 C126 82.3(12) . . . .
F14 Cr14 O53 C131 -6.0(12) . . . .
O52 Cr14 O53 C131 174.3(12) . . . .
F13 Cr14 O53 C131 -5(17) . . . .
O55 Cr14 O53 C131 86.2(12) . . . .
O50 Cr14 O53 C131 -95.8(12) . . . .
O56 Cr15 O54 C131 -52.8(10) . . . .
F14 Cr15 O54 C131 40.6(10) . . . .
F15 Cr15 O54 C131 59(7) . . . .
O59 Cr15 O54 C131 -139.1(10) . . . .
O57 Cr15 O54 C131 132.0(10) . . . .
F14 Cr14 O55 C136 42.7(10) . . . .
O53 Cr14 O55 C136 -49.1(10) . . . .
O52 Cr14 O55 C136 -137.5(10) . . . .
F13 Cr14 O55 C136 129.6(10) . . . .
O50 Cr14 O55 C136 -162(8) . . . .
O54 Cr15 O56 C136 87.5(12) . . . .
F14 Cr15 O56 C136 -4.6(12) . . . .
F15 Cr15 O56 C136 -90.0(12) . . . .
O59 Cr15 O56 C136 176.4(12) . . . .
O57 Cr15 O56 C136 -179(100) . . . .
O56 Cr15 O57 C141 42(4) . . . .
O54 Cr15 O57 C141 135.8(9) . . . .
F14 Cr15 O57 C141 -132.1(9) . . . .
F15 Cr15 O57 C141 -46.7(9) . . . .
O59 Cr15 O57 C141 46.8(9) . . . .
F15 Cr16 O58 C141 1.2(11) . . . .
O60 Cr16 O58 C141 -90.6(11) . . . .
F16 Cr16 O58 C141 88.3(11) . . . .
O63 Cr16 O58 C141 173(5) . . . .
O61 Cr16 O58 C141 -177.8(11) . . . .
O56 Cr15 O59 C146 81.3(10) . . . .
O54 Cr15 O59 C146 172.1(10) . . . .
F14 Cr15 O59 C146 7(15) . . . .
F15 Cr15 O59 C146 -8.7(10) . . . .
O57 Cr15 O59 C146 -98.3(10) . . . .
F15 Cr16 O60 C146 -46.7(9) . . . .
O58 Cr16 O60 C146 46.6(9) . . . .
F16 Cr16 O60 C146 -81(13) . . . .
O63 Cr16 O60 C146 -136.5(9) . . . .
O61 Cr16 O60 C146 133.9(9) . . . .
F15 Cr16 O61 C151 153(13) . . . .
O58 Cr16 O61 C151 -80.5(11) . . . .
O60 Cr16 O61 C151 -172.3(11) . . . .
F16 Cr16 O61 C151 8.6(11) . . . .
O63 Cr16 O61 C151 99.1(11) . . . .
F16 Cr9 O62 C151 46.5(10) . . . .
F9 Cr9 O62 C151 108(32) . . . .
O64 Cr9 O62 C151 -46.2(10) . . . .
O35 Cr9 O62 C151 -131.8(10) . . . .
O33 Cr9 O62 C151 138.4(10) . . . .
F15 Cr16 O63 C156 134.5(8) . . . .
O58 Cr16 O63 C156 -38(6) . . . .
O60 Cr16 O63 C156 -133.8(8) . . . .
F16 Cr16 O63 C156 47.4(8) . . . .
O61 Cr16 O63 C156 -46.4(8) . . . .
F16 Cr9 O64 C156 0.7(11) . . . .
F9 Cr9 O64 C156 -86.7(11) . . . .
O62 Cr9 O64 C156 93.0(11) . . . .
O35 Cr9 O64 C156 -179.5(11) . . . .
O33 Cr9 O64 C156 -172(3) . . . .
Cr2 O2 C1 O1 -19(2) . . . .
Cr2 O2 C1 C2 150.8(10) . . . .
Cr1 O1 C1 O2 11(2) . . . .
Cr1 O1 C1 C2 -158.8(9) . . . .
O2 C1 C2 C3 151.1(14) . . . .
O1 C1 C2 C3 -37.6(15) . . . .
O2 C1 C2 C4 28.7(17) . . . .
O1 C1 C2 C4 -159.9(14) . . . .
O2 C1 C2 C5 -90.4(15) . . . .
O1 C1 C2 C5 80.9(15) . . . .
Cr1 O3 C6 O4 -1(3) . . . .
Cr1 O3 C6 C7 178.0(12) . . . .
Cr2 O4 C6 O3 -7(3) . . . .
Cr2 O4 C6 C7 173.4(14) . . . .
O3 C6 C7 C9 89(2) . . . .
O4 C6 C7 C9 -92(2) . . . .
O3 C6 C7 C10 -31(2) . . . .
O4 C6 C7 C10 148.9(19) . . . .
O3 C6 C7 C8 -151.9(15) . . . .
O4 C6 C7 C8 28(2) . . . .
Cr2 O5 C11 O6 -16(3) . . . .
Cr2 O5 C11 C12 165.7(13) . . . .
Cr3 O6 C11 O5 -1(3) . . . .
Cr3 O6 C11 C12 177.8(11) . . . .
O5 C11 C12 C15 129.8(18) . . . .
O6 C11 C12 C15 -49(2) . . . .
O5 C11 C12 C13 8(2) . . . .
O6 C11 C12 C13 -170.7(17) . . . .
O5 C11 C12 C14 -111.9(18) . . . .
O6 C11 C12 C14 69.5(19) . . . .
Cr2 O7 C16 O8 -19(2) . . . .
Cr2 O7 C16 C17 155.3(10) . . . .
Cr3 O8 C16 O7 3(2) . . . .
Cr3 O8 C16 C17 -171.0(10) . . . .
O7 C16 C17 C18 146.3(14) . . . .
O8 C16 C17 C18 -39.2(18) . . . .
O7 C16 C17 C19 22.8(19) . . . .
O8 C16 C17 C19 -162.7(13) . . . .
O7 C16 C17 C20 -95.8(16) . . . .
O8 C16 C17 C20 78.7(17) . . . .
Cr3 O9 C21 O10 18.2(18) . . . .
Cr3 O9 C21 C22 -155.8(9) . . . .
Cr4 O10 C21 O9 6(2) . . . .
Cr4 O10 C21 C22 180.0(8) . . . .
O9 C21 C22 C24 -153.3(12) . . . .
O10 C21 C22 C24 31.9(16) . . . .
O9 C21 C22 C23 -26.4(17) . . . .
O10 C21 C22 C23 158.8(12) . . . .
O9 C21 C22 C25 90.7(15) . . . .
O10 C21 C22 C25 -84.1(15) . . . .
Cr3 O11 C26 O12 16(2) . . . .
Cr3 O11 C26 C27 -167.3(11) . . . .
Cr4 O12 C26 O11 14(2) . . . .
Cr4 O12 C26 C27 -162.6(11) . . . .
O11 C26 C27 C28 -138.9(19) . . . .
O12 C26 C27 C28 38(2) . . . .
O11 C26 C27 C29 103(2) . . . .
O12 C26 C27 C29 -80(2) . . . .
O11 C26 C27 C30 -19(2) . . . .
O12 C26 C27 C30 158.2(18) . . . .
Cr5 O14 C31 O13 -9(2) . . . .
Cr5 O14 C31 C32 167.9(10) . . . .
Cr4 O13 C31 O14 -17(2) . . . .
Cr4 O13 C31 C32 165.9(9) . . . .
O14 C31 C32 C33 -128.8(17) . . . .
O13 C31 C32 C33 48.8(19) . . . .
O14 C31 C32 C34 111.5(18) . . . .
O13 C31 C32 C34 -70.9(18) . . . .
O14 C31 C32 C35 -4(2) . . . .
O13 C31 C32 C35 173.4(15) . . . .
Cr4 O15 C36 O16 -20.3(18) . . . .
Cr4 O15 C36 C37 157.8(9) . . . .
Cr5 O16 C36 O15 -3.3(19) . . . .
Cr5 O16 C36 C37 178.6(8) . . . .
O15 C36 C37 C39 153.9(14) . . . .
O16 C36 C37 C39 -27.9(18) . . . .
O15 C36 C37 C38 -84.8(17) . . . .
O16 C36 C37 C38 93.5(16) . . . .
O15 C36 C37 C40 30.4(18) . . . .
O16 C36 C37 C40 -151.4(15) . . . .
Cr5 O17 C41 O18 15.1(19) . . . .
Cr5 O17 C41 C42 -163.7(8) . . . .
Cr6 O18 C41 O17 -8.8(19) . . . .
Cr6 O18 C41 C42 170.2(7) . . . .
O17 C41 C42 C44 -145.5(14) . . . .
O18 C41 C42 C44 35.4(16) . . . .
O17 C41 C42 C43 -24.8(16) . . . .
O18 C41 C42 C43 156.2(13) . . . .
O17 C41 C42 C45 93.8(15) . . . .
O18 C41 C42 C45 -85.3(15) . . . .
Cr6 O20 C46 O19 -2(3) . . . .
Cr6 O20 C46 C47 177.9(11) . . . .
Cr5 O19 C46 O20 8(2) . . . .
Cr5 O19 C46 C47 -171.4(10) . . . .
O20 C46 C47 C49 -133.3(19) . . . .
O19 C46 C47 C49 46(2) . . . .
O20 C46 C47 C50 109(2) . . . .
O19 C46 C47 C50 -72(2) . . . .
O20 C46 C47 C48 -10(3) . . . .
O19 C46 C47 C48 170(2) . . . .
Cr6 O21 C51 O22 0(2) . . . .
Cr6 O21 C51 C52 -179.1(10) . . . .
Cr7 O22 C51 O21 13(2) . . . .
Cr7 O22 C51 C52 -167.8(9) . . . .
O21 C51 C52 C53 38(2) . . . .
O22 C51 C52 C53 -140.8(17) . . . .
O21 C51 C52 C55 162.9(18) . . . .
O22 C51 C52 C55 -16(2) . . . .
O21 C51 C52 C54 -82.3(19) . . . .
O22 C51 C52 C54 98.8(19) . . . .
Cr6 O23 C56 O24 1.6(19) . . . .
Cr6 O23 C56 C57 178.7(8) . . . .
Cr7 O24 C56 O23 8.6(18) . . . .
Cr7 O24 C56 C57 -168.4(7) . . . .
O23 C56 C57 C59 166.6(12) . . . .
O24 C56 C57 C59 -16.1(16) . . . .
O23 C56 C57 C60 45.9(15) . . . .
O24 C56 C57 C60 -136.8(13) . . . .
O23 C56 C57 C58 -74.4(15) . . . .
O24 C56 C57 C58 102.9(14) . . . .
Cr7 O25 C61 O26 -6.5(18) . . . .
Cr7 O25 C61 C62 -179.1(9) . . . .
Cr8 O26 C61 O25 -20.6(16) . . . .
Cr8 O26 C61 C62 152.2(9) . . . .
O25 C61 C62 C63 -26.0(17) . . . .
O26 C61 C62 C63 160.7(12) . . . .
O25 C61 C62 C64 -159.6(12) . . . .
O26 C61 C62 C64 27.1(17) . . . .
O25 C61 C62 C65 86.3(14) . . . .
O26 C61 C62 C65 -87.0(13) . . . .
Cr7 O27 C66 O28 -9.2(19) . . . .
Cr7 O27 C66 C67 169.2(9) . . . .
Cr8 O28 C66 O27 -21.8(19) . . . .
Cr8 O28 C66 C67 159.7(9) . . . .
O27 C66 C67 C70 -27.3(19) . . . .
O28 C66 C67 C70 151.2(14) . . . .
O27 C66 C67 C68 -152.6(15) . . . .
O28 C66 C67 C68 25.9(18) . . . .
O27 C66 C67 C69 88.4(16) . . . .
O28 C66 C67 C69 -93.0(16) . . . .
Cr1 O30 C71 O29 14(2) . . . .
Cr1 O30 C71 C72 -166.1(11) . . . .
Cr8 O29 C71 O30 20(2) . . . .
Cr8 O29 C71 C72 -160.4(11) . . . .
O30 C71 C72 C74 137(2) . . . .
O29 C71 C72 C74 -43(2) . . . .
O30 C71 C72 C75 16(2) . . . .
O29 C71 C72 C75 -163.9(14) . . . .
O30 C71 C72 C73 -107(2) . . . .
O29 C71 C72 C73 73(2) . . . .
Cr1 O32 C76 O31 15.3(19) . . . .
Cr1 O32 C76 C77 -165.5(9) . . . .
Cr8 O31 C76 O32 14(2) . . . .
Cr8 O31 C76 C77 -164.8(8) . . . .
O32 C76 C77 C78 119.9(15) . . . .
O31 C76 C77 C78 -60.7(16) . . . .
O32 C76 C77 C80 -121.6(15) . . . .
O31 C76 C77 C80 57.8(16) . . . .
O32 C76 C77 C79 0.3(18) . . . .
O31 C76 C77 C79 179.7(12) . . . .
Cr9 O33 C81 O34 23.8(15) . . . .
Cr9 O33 C81 C82 -153.4(8) . . . .
Cr10 O34 C81 O33 6.6(17) . . . .
Cr10 O34 C81 C82 -176.1(7) . . . .
O33 C81 C82 C84 -131.8(12) . . . .
O34 C81 C82 C84 50.8(14) . . . .
O33 C81 C82 C83 -10.6(15) . . . .
O34 C81 C82 C83 171.9(11) . . . .
O33 C81 C82 C85 111.2(14) . . . .
O34 C81 C82 C85 -66.3(15) . . . .
Cr10 O36 C86 O35 8.4(16) . . . .
Cr10 O36 C86 C87 -170.1(7) . . . .
Cr9 O35 C86 O36 27.1(17) . . . .
Cr9 O35 C86 C87 -154.4(7) . . . .
O36 C86 C87 C88 71.0(12) . . . .
O35 C86 C87 C88 -107.6(11) . . . .
O36 C86 C87 C89 -46.9(13) . . . .
O35 C86 C87 C89 134.5(10) . . . .
O36 C86 C87 C90 -166.5(11) . . . .
O35 C86 C87 C90 14.9(14) . . . .
Cr10 O37 C91 O38 -17.5(19) . . . .
Cr10 O37 C91 C92 161.3(8) . . . .
Cr11 O38 C91 O37 -18.1(18) . . . .
Cr11 O38 C91 C92 163.1(8) . . . .
O37 C91 C92 C93 12.0(18) . . . .
O38 C91 C92 C93 -169.1(14) . . . .
O37 C91 C92 C94 -110.5(15) . . . .
O38 C91 C92 C94 68.4(16) . . . .
O37 C91 C92 C95 134.2(14) . . . .
O38 C91 C92 C95 -46.9(16) . . . .
Cr10 O39 C96 O40 -26.6(16) . . . .
Cr10 O39 C96 C97 151.2(8) . . . .
Cr11 O40 C96 O39 -6.1(18) . . . .
Cr11 O40 C96 C97 176.1(8) . . . .
O39 C96 C97 C98 -94.8(15) . . . .
O40 C96 C97 C98 83.2(15) . . . .
O39 C96 C97 C100 26.2(17) . . . .
O40 C96 C97 C100 -155.8(14) . . . .
O39 C96 C97 C99 145.9(14) . . . .
O40 C96 C97 C99 -36.1(16) . . . .
Cr11 O41 C101 O42 6.4(17) . . . .
Cr11 O41 C101 C102 -170.7(7) . . . .
Cr12 O42 C101 O41 5.3(19) . . . .
Cr12 O42 C101 C102 -177.5(7) . . . .
O41 C101 C102 C103 -15.9(15) . . . .
O42 C101 C102 C103 166.7(11) . . . .
O41 C101 C102 C104 -136.8(11) . . . .
O42 C101 C102 C104 45.8(14) . . . .
O41 C101 C102 C105 105.3(12) . . . .
O42 C101 C102 C105 -72.1(12) . . . .
Cr12 O44 C106 O43 6(2) . . . .
Cr12 O44 C106 C107 -174.3(10) . . . .
Cr11 O43 C106 O44 6(2) . . . .
Cr11 O43 C106 C107 -173.1(10) . . . .
O44 C106 C107 C110 -138(2) . . . .
O43 C106 C107 C110 42(2) . . . .
O44 C106 C107 C109 -14(2) . . . .
O43 C106 C107 C109 165.1(19) . . . .
O44 C106 C107 C108 103(2) . . . .
O43 C106 C107 C108 -78(2) . . . .
Cr13 O46 C111 O45 18(2) . . . .
Cr13 O46 C111 C112 -162.4(9) . . . .
Cr12 O45 C111 O46 5(2) . . . .
Cr12 O45 C111 C112 -175.3(8) . . . .
O46 C111 C112 C113 -131.3(14) . . . .
O45 C111 C112 C113 48.7(16) . . . .
O46 C111 C112 C114 105.1(15) . . . .
O45 C111 C112 C114 -74.9(15) . . . .
O46 C111 C112 C115 -9.9(17) . . . .
O45 C111 C112 C115 170.1(13) . . . .
Cr13 O48 C116 O47 23.0(18) . . . .
Cr13 O48 C116 C117 -157.5(9) . . . .
Cr12 O47 C116 O48 -2.1(19) . . . .
Cr12 O47 C116 C117 178.3(9) . . . .
O48 C116 C117 C118 100.6(18) . . . .
O47 C116 C117 C118 -79.8(18) . . . .
O48 C116 C117 C120 -134.2(16) . . . .
O47 C116 C117 C120 45.4(18) . . . .
O48 C116 C117 C119 -17.2(19) . . . .
O47 C116 C117 C119 162.4(15) . . . .
Cr13 O49 C121 O50 7(2) . . . .
Cr13 O49 C121 C122 -171.5(9) . . . .
Cr14 O50 C121 O49 -15.9(19) . . . .
Cr14 O50 C121 C122 162.2(8) . . . .
O49 C121 C122 C123 60.9(17) . . . .
O50 C121 C122 C123 -117.4(15) . . . .
O49 C121 C122 C125 -177.3(13) . . . .
O50 C121 C122 C125 4.4(17) . . . .
O49 C121 C122 C124 -57.1(16) . . . .
O50 C121 C122 C124 124.6(13) . . . .
Cr14 O52 C126 O51 -10(2) . . . .
Cr14 O52 C126 C127 170.2(9) . . . .
Cr13 O51 C126 O52 -5(2) . . . .
Cr13 O51 C126 C127 175.2(9) . . . .
O52 C126 C127 C130 119.4(19) . . . .
O51 C126 C127 C130 -61(2) . . . .
O52 C126 C127 C128 -3(2) . . . .
O51 C126 C127 C128 176.8(17) . . . .
O52 C126 C127 C129 -123.2(19) . . . .
O51 C126 C127 C129 57(2) . . . .
Cr14 O53 C131 O54 -8(2) . . . .
Cr14 O53 C131 C132 169.7(9) . . . .
Cr15 O54 C131 O53 -15.0(19) . . . .
Cr15 O54 C131 C132 167.5(8) . . . .
O53 C131 C132 C134 -179.2(14) . . . .
O54 C131 C132 C134 -1.4(19) . . . .
O53 C131 C132 C135 59.3(17) . . . .
O54 C131 C132 C135 -122.9(16) . . . .
O53 C131 C132 C133 -56.4(18) . . . .
O54 C131 C132 C133 121.4(15) . . . .
Cr15 O56 C136 O55 -5(2) . . . .
Cr15 O56 C136 C137 179.0(9) . . . .
Cr14 O55 C136 O56 -19.6(18) . . . .
Cr14 O55 C136 C137 156.4(10) . . . .
O56 C136 C137 C139 -144(2) . . . .
O55 C136 C137 C139 40(2) . . . .
O56 C136 C137 C138 -21(2) . . . .
O55 C136 C137 C138 162.8(15) . . . .
O56 C136 C137 C140 97(2) . . . .
O55 C136 C137 C140 -80(2) . . . .
Cr16 O58 C141 O57 8.8(18) . . . .
Cr16 O58 C141 C142 -175.2(7) . . . .
Cr15 O57 C141 O58 21.2(16) . . . .
Cr15 O57 C141 C142 -154.8(8) . . . .
O58 C141 C142 C143 176.5(11) . . . .
O57 C141 C142 C143 -7.1(15) . . . .
O58 C141 C142 C145 -61.6(15) . . . .
O57 C141 C142 C145 114.7(14) . . . .
O58 C141 C142 C144 57.1(14) . . . .
O57 C141 C142 C144 -126.6(13) . . . .
Cr15 O59 C146 O60 19.7(18) . . . .
Cr15 O59 C146 C147 -161.7(7) . . . .
Cr16 O60 C146 O59 15.8(17) . . . .
Cr16 O60 C146 C147 -162.8(7) . . . .
O59 C146 C147 C148 -107.9(12) . . . .
O60 C146 C147 C148 70.9(13) . . . .
O59 C146 C147 C150 12.9(14) . . . .
O60 C146 C147 C150 -168.4(10) . . . .
O59 C146 C147 C149 133.3(11) . . . .
O60 C146 C147 C149 -48.0(13) . . . .
Cr16 O61 C151 O62 -20(2) . . . .
Cr16 O61 C151 C152 162.0(9) . . . .
Cr9 O62 C151 O61 -15.3(18) . . . .
Cr9 O62 C151 C152 162.6(8) . . . .
O61 C151 C152 C153 -0.7(18) . . . .
O62 C151 C152 C153 -178.8(12) . . . .
O61 C151 C152 C155 126.3(12) . . . .
O62 C151 C152 C155 -51.8(16) . . . .
O61 C151 C152 C154 -117.4(13) . . . .
O62 C151 C152 C154 64.5(14) . . . .
Cr9 O64 C156 O63 -11.7(18) . . . .
Cr9 O64 C156 C157 167.9(8) . . . .
Cr16 O63 C156 O64 -19.9(15) . . . .
Cr16 O63 C156 C157 160.5(8) . . . .
O64 C156 C157 C160 -175.5(11) . . . .
O63 C156 C157 C160 4.1(15) . . . .
O64 C156 C157 C158 67.0(14) . . . .
O63 C156 C157 C158 -113.3(12) . . . .
O64 C156 C157 C159 -51.1(14) . . . .
O63 C156 C157 C159 128.5(11) . . . .
O82 Cu1 N1 C214 66.3(18) . . . .
O80 Cu1 N1 C214 -23.4(18) . . . .
O81 Cu1 N1 C214 156.3(18) 2_656 . . .
O83 Cu1 N1 C214 -114.4(18) 2_656 . . .
Cu1 Cu1 N1 C214 106(15) 2_656 . . .
O82 Cu1 N1 C210 -96.8(15) . . . .
O80 Cu1 N1 C210 173.5(15) . . . .
O81 Cu1 N1 C210 -6.9(16) 2_656 . . .
O83 Cu1 N1 C210 82.5(15) 2_656 . . .
Cu1 Cu1 N1 C210 -57(15) 2_656 . . .
O82 Cu1 O80 C200 84.4(10) . . . .
O81 Cu1 O80 C200 0(3) 2_656 . . .
O83 Cu1 O80 C200 -84.9(10) 2_656 . . .
N1 Cu1 O80 C200 178.7(10) . . . .
Cu1 Cu1 O80 C200 -0.4(9) 2_656 . . .
O80 Cu1 O82 C205 -82.6(10) . . . .
O81 Cu1 O82 C205 86.3(10) 2_656 . . .
O83 Cu1 O82 C205 5(3) 2_656 . . .
N1 Cu1 O82 C205 -178.4(10) . . . .
Cu1 Cu1 O82 C205 2.4(9) 2_656 . . .
Cu1 O80 C200 O81 1.1(18) . . . .
Cu1 O80 C200 C201 -174.5(7) . . . .
Cu1 O81 C200 O80 -1.2(18) 2_656 . . .
Cu1 O81 C200 C201 174.4(7) 2_656 . . .
O80 C200 C201 C202 -24.9(17) . . . .
O81 C200 C201 C202 159.1(13) . . . .
O80 C200 C201 C203 -155.1(14) . . . .
O81 C200 C201 C203 28.8(17) . . . .
O80 C200 C201 C204 90.3(14) . . . .
O81 C200 C201 C204 -85.7(14) . . . .
Cu1 O82 C205 O83 -4.0(17) . . . .
Cu1 O82 C205 C206 174.2(7) . . . .
Cu1 O83 C205 O82 3.1(16) 2_656 . . .
Cu1 O83 C205 C206 -175.1(7) 2_656 . . .
O82 C205 C206 C207 -91.1(14) . . . .
O83 C205 C206 C207 87.2(13) . . . .
O82 C205 C206 C209 27.9(15) . . . .
O83 C205 C206 C209 -153.8(10) . . . .
O82 C205 C206 C208 149.5(12) . . . .
O83 C205 C206 C208 -32.2(15) . . . .
C214 N1 C210 C211 19(3) . . . .
Cu1 N1 C210 C211 -175.3(17) . . . .
Cu1 N1 C210 C214 165(2) . . . .
N1 C210 C211 C212 2(4) . . . .
C214 C210 C211 C212 13(3) . . . .
C210 C211 C212 C213 -20(3) . . . .
C210 C211 C212 C215 170(2) . . . .
C211 C212 C213 C214 17(3) . . . .
C215 C212 C213 C214 -174.7(18) . . . .
C210 N1 C214 C213 -24(3) . . . .
Cu1 N1 C214 C213 171(2) . . . .
Cu1 N1 C214 C210 -165(2) . . . .
C212 C213 C214 N1 7(4) . . . .
C212 C213 C214 C210 -7(2) . . . .
C211 C210 C214 N1 -164(2) . . . .
N1 C210 C214 C213 161(3) . . . .
C211 C210 C214 C213 -2(2) . . . .
C216 N3 C215 C212 176.9(12) . . . .
C211 C212 C215 N3 115.4(19) . . . .
C213 C212 C215 N3 -53(2) . . . .
C215 N3 C216 C217 175.1(17) . . . .
N3 C216 C217 C218 177.6(14) . . . .
C216 C217 C218 C219 -177(2) . . . .
C217 C218 C219 C220 -179(2) . . . .
C218 C219 C220 C221 -179(3) . . . .
C219 C220 C221 C222 -67(4) . . . .
C220 C221 C222 C223 160(2) . . . .
C221 C222 C223 C224 60(3) . . . .
C222 C223 C224 C225 176(2) . . . .
C223 C224 C225 C226 -168.9(18) . . . .
C224 C225 C226 C227 -173.3(17) . . . .
C225 C226 C227 N2 -175.3(13) . . . .
C228 N2 C227 C226 -175.2(13) . . . .
C227 N2 C228 C231 -176.4(11) . . . .
C234 C229 C230 C231 -5(5) . . . .
C229 C230 C231 C232 3(3) . . . .
C229 C230 C231 C228 175(3) . . . .
N2 C228 C231 C230 118.6(17) . . . .
N2 C228 C231 C232 -70.8(19) . . . .
C230 C231 C232 C233 -1(3) . . . .
C228 C231 C232 C233 -172.5(17) . . . .
C231 C232 C233 C234 1(4) . . . .
C232 C233 C234 C229 -2(4) . . . .
C232 C233 C234 S1 177.4(19) . . . .
C232 C233 C234 C500 171(4) . . . .
C230 C229 C234 C233 4(5) . . . .
C230 C229 C234 S1 -176(2) . . . .
C230 C229 C234 C500 -173(3) . . . .
C500 S1 C234 C233 -176(3) . . . .
C500 S1 C234 C229 4(4) . . . .
C406 C400 C401 C402 180(2) . . . .
C405 C400 C401 C402 0.0 . . . .
C400 C401 C402 C403 0.0 . . . .
C401 C402 C403 C404 0.0 . . . .
C402 C403 C404 C405 0.0 . . . .
C403 C404 C405 C400 0.0 . . . .
C406 C400 C405 C404 -180(2) . . . .
C401 C400 C405 C404 0.0 . . . .
C415 C410 C411 C412 0.0 . . . .
C416 C410 C411 C412 -133(3) . . . .
C410 C411 C412 C413 0.0 . . . .
C411 C412 C413 C414 0.0 . . . .
C412 C413 C414 C415 0.0 . . . .
C413 C414 C415 C410 0.0 . . . .
C411 C410 C415 C414 0.0 . . . .
C416 C410 C415 C414 133(3) . . . .
C426 C420 C421 C422 -169(3) . . . .
C425 C420 C421 C422 0.0 . . . .
C420 C421 C422 C423 0.0 . . . .
C421 C422 C423 C424 0.0 . . . .
C422 C423 C424 C425 0.0 . . . .
C423 C424 C425 C420 0.0 . . . .
C426 C420 C425 C424 169(3) . . . .
C421 C420 C425 C424 0.0 . . . .
C436 C430 C431 C432 171(4) . . . .
C435 C430 C431 C432 0.0 . . . .
C430 C431 C432 C433 0.0 . . . .
C431 C432 C433 C434 0.0 . . . .
C432 C433 C434 C435 0.0 . . . .
C433 C434 C435 C430 0.0 . . . .
C436 C430 C435 C434 -171(4) . . . .
C431 C430 C435 C434 0.0 . . . .
C445 C440 C441 C442 0.0 . . . .
C446 C440 C441 C442 168(3) . . . .
C440 C441 C442 C443 0.0 . . . .
C441 C442 C443 C444 0.0 . . . .
C442 C443 C444 C445 0.0 . . . .
C443 C444 C445 C440 0.0 . . . .
C441 C440 C445 C444 0.0 . . . .
C446 C440 C445 C444 -168(3) . . . .
C455 C450 C451 C452 0.0 . . . .
C456 C450 C451 C452 175.1(19) . . . .
C450 C451 C452 C453 0.0 . . . .
C451 C452 C453 C454 0.0 . . . .
C452 C453 C454 C455 0.0 . . . .
C453 C454 C455 C450 0.0 . . . .
C451 C450 C455 C454 0.0 . . . .
C456 C450 C455 C454 -175.1(19) . . . .
C466 C460 C461 C462 -172(3) . . . .
C465 C460 C461 C462 0.0 . . . .
C460 C461 C462 C463 0.0 . . . .
C461 C462 C463 C464 0.0 . . . .
C462 C463 C464 C465 0.0 . . . .
C463 C464 C465 C460 0.0 . . . .
C466 C460 C465 C464 172(3) . . . .
C461 C460 C465 C464 0.0 . . . .
C475 C470 C471 C472 0.0 . . . .
C476 C470 C471 C472 171(4) . . . .
C470 C471 C472 C473 0.0 . . . .
C471 C472 C473 C474 0.0 . . . .
C472 C473 C474 C475 0.0 . . . .
C473 C474 C475 C470 0.0 . . . .
C471 C470 C475 C474 0.0 . . . .
C476 C470 C475 C474 -171(4) . . . .
C485 C480 C481 C482 0.0 . . . .
C486 C480 C481 C482 -166(3) . . . .
C480 C481 C482 C483 0.0 . . . .
C481 C482 C483 C484 0.0 . . . .
C482 C483 C484 C485 0.0 . . . .
C483 C484 C485 C480 0.0 . . . .
C481 C480 C485 C484 0.0 . . . .
C486 C480 C485 C484 166(3) . . . .
C233 C234 C500 S1 9(6) . . . .
C229 C234 C500 S1 -177(3) . . . .
