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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_cp207

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
octakis(μ3-hydroxo)-tetrakis(μ2-2,2'-bipyrimidine-N,N',N'',N''')
-octakis(μ2-hydroxo)-hexatriacontakis(μ2-pivalato)-tetrakis(pivalato-O,O')
-tetrakis(pivalato)-tetrakis(pivalic acid)-dodeca-chromium(III)
-dodeca-cobalt(II) tridecaacetone solvate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C272 H476 Co12 Cr12 N16 O112, 13(C3 H6 O)'
_chemical_formula_sum            'C311 H554 Co12 Cr12 N16 O125'
_chemical_formula_weight         7848.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   39.679(4)
_cell_length_b                   26.582(3)
_cell_length_c                   43.235(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.472(5)
_cell_angle_gamma                90
_cell_volume                     41505(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9512
_cell_measurement_theta_min      2.1937
_cell_measurement_theta_max      22.4520

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 0.00 0.0800
2.00 -1.00 0.00 0.0800
-1.00 -1.00 2.00 0.1600
1.00 1.00 -2.00 0.1500
1.00 2.00 0.00 0.0600
-1.00 -2.00 0.00 0.0800

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             16576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.72335
_exptl_absorpt_correction_T_max  0.91210

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            1464879
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         0.910
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             73103
_reflns_number_gt                51850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0423P)²+482.1221P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         73103
_refine_ls_number_parameters     4583
_refine_ls_number_restraints     1481
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.2222
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.52724(4) 0.30625(5) 0.42821(3) 0.0318(3) Uani 1 1 d . . . . .
Cr2 Cr 0.60315(4) 0.37687(5) 0.47104(3) 0.0306(3) Uani 1 1 d . . . . .
Cr3 Cr 0.67651(4) 0.43128(6) 0.46205(4) 0.0389(3) Uani 1 1 d . . . . .
Cr4 Cr 0.70125(4) 0.68757(5) 0.24624(3) 0.0312(3) Uani 1 1 d . . . . .
Cr5 Cr 0.64081(4) 0.78409(5) 0.21661(3) 0.0288(3) Uani 1 1 d . . . . .
Cr6 Cr 0.56262(4) 0.83037(5) 0.22185(4) 0.0342(3) Uani 1 1 d . . . . .
Cr7 Cr 0.30411(4) 0.69731(5) 0.26870(3) 0.0290(3) Uani 1 1 d . . . . .
Cr8 Cr 0.24672(3) 0.62156(5) 0.20643(3) 0.0260(3) Uani 1 1 d . . . . .
Cr9 Cr 0.24882(4) 0.55079(5) 0.14129(3) 0.0287(3) Uani 1 1 d . . . . .
Cr10 Cr 0.44293(3) 0.36639(5) 0.03555(3) 0.0275(3) Uani 1 1 d . . . . .
Cr11 Cr 0.48731(4) 0.26676(5) 0.08404(3) 0.0279(3) Uani 1 1 d . . . . .
Cr12 Cr 0.49493(5) 0.20079(5) 0.15457(4) 0.0403(4) Uani 1 1 d . . . . .
Co1 Co 0.49172(3) 0.23913(4) 0.35550(3) 0.0342(3) Uani 1 1 d . . . . .
Co2 Co 0.62494(3) 0.37516(4) 0.39401(3) 0.0308(2) Uani 1 1 d . . . . .
Co3 Co 0.69490(3) 0.46195(4) 0.39560(3) 0.0341(3) Uani 1 1 d . . . . .
Co4 Co 0.72427(3) 0.60349(4) 0.31045(3) 0.0347(3) Uani 1 1 d . . . . .
Co5 Co 0.59644(3) 0.74448(4) 0.27683(3) 0.0289(2) Uani 1 1 d . . . . .
Co6 Co 0.51733(3) 0.81200(4) 0.27166(3) 0.0310(3) Uani 1 1 d . . . . .
Co7 Co 0.37980(3) 0.76902(4) 0.28128(3) 0.0308(2) Uani 1 1 d . . . . .
Co8 Co 0.31591(3) 0.62875(4) 0.16415(3) 0.0280(2) Uani 1 1 d . . . . .
Co9 Co 0.29410(3) 0.55465(4) 0.09118(3) 0.0264(2) Uani 1 1 d . . . . .
Co10 Co 0.37449(3) 0.44513(4) 0.03065(3) 0.0285(2) Uani 1 1 d . . . . .
Co11 Co 0.43743(3) 0.29077(4) 0.14175(3) 0.0278(2) Uani 1 1 d . . . . .
Co12 Co 0.46323(3) 0.21549(4) 0.21513(3) 0.0286(2) Uani 1 1 d . . . . .
O1 O 0.70812(15) 0.6749(2) 0.29322(14) 0.0335(13) Uani 1 1 d . . . . .
H1 H 0.6938 0.6876 0.3007 0.050 Uiso 1 1 d R U . . .
O2 O 0.65329(15) 0.7173(2) 0.23490(13) 0.0294(12) Uani 1 1 d . . . . .
H2 H 0.6347 0.7011 0.2335 0.044 Uiso 1 1 d R U . . .
O3 O 0.61238(14) 0.79748(19) 0.24380(13) 0.0279(12) Uani 1 1 d . . . . .
H3 H 0.6219 0.8154 0.2611 0.042 Uiso 1 1 d R U . . .
O4 O 0.54664(15) 0.7816(2) 0.24667(14) 0.0303(12) Uani 1 1 d . . . . .
H4 H 0.5302 0.7567 0.2298 0.036 Uiso 1 1 calc R U . . .
O7 O 0.32941(15) 0.7397(2) 0.24820(14) 0.0311(12) Uani 1 1 d . . . . .
H7 H 0.3411 0.7153 0.2394 0.047 Uiso 1 1 d R U . . .
O8 O 0.29526(14) 0.6461(2) 0.23441(13) 0.0279(12) Uani 1 1 d . . . . .
H8 H 0.3117 0.6276 0.2335 0.042 Uiso 1 1 d R U . . .
O9 O 0.26022(14) 0.6150(2) 0.16772(13) 0.0283(12) Uani 1 1 d . . . . .
H9 H 0.2457 0.6321 0.1516 0.042 Uiso 1 1 d R U . . .
O10 O 0.29663(14) 0.56042(19) 0.13914(13) 0.0281(12) Uani 1 1 d . . . . .
H10 H 0.3136 0.5334 0.1532 0.034 Uiso 1 1 calc R U . . .
O13 O 0.39470(14) 0.3729(2) 0.03755(13) 0.0295(12) Uani 1 1 d . . . . .
H13 H 0.3963 0.3625 0.0563 0.044 Uiso 1 1 d R U . . .
O14 O 0.46264(14) 0.33032(19) 0.07805(13) 0.0278(12) Uani 1 1 d . . . . .
H14 H 0.4662 0.3505 0.0937 0.042 Uiso 1 1 d R U . . .
O15 O 0.46440(16) 0.2420(2) 0.11410(14) 0.0321(13) Uani 1 1 d . . . . .
H15 H 0.4498 0.2188 0.1030 0.048 Uiso 1 1 d R U . . .
O16 O 0.47875(15) 0.24877(19) 0.18017(13) 0.0290(12) Uani 1 1 d . . . . .
H16 H 0.4999 0.2719 0.1927 0.035 Uiso 1 1 calc R U . . .
O19 O 0.53766(16) 0.2621(2) 0.39679(14) 0.0342(13) Uani 1 1 d . . . . .
H19 H 0.5579 0.2677 0.3961 0.051 Uiso 1 1 d R U . . .
O20 O 0.56429(14) 0.3535(2) 0.42974(14) 0.0297(12) Uani 1 1 d . . . . .
H20 H 0.5608 0.3766 0.4157 0.045 Uiso 1 1 d R U . . .
O21 O 0.63897(14) 0.3761(2) 0.44982(13) 0.0305(12) Uani 1 1 d . . . . .
H21 H 0.6521 0.3503 0.4571 0.046 Uiso 1 1 d R U . . .
O22 O 0.65582(14) 0.4415(2) 0.41280(14) 0.0312(12) Uani 1 1 d . . . . .
H22 H 0.6377 0.4699 0.4074 0.037 Uiso 1 1 calc R U . . .
O111 O 0.75832(17) 0.6330(3) 0.35920(16) 0.0451(15) Uani 1 1 d . . . . .
C112 C 0.7771(3) 0.6708(4) 0.3636(3) 0.048(2) Uani 1 1 d . . . . .
O113 O 0.76958(18) 0.7065(3) 0.34116(17) 0.0511(17) Uani 1 1 d . . . . .
H113 H 0.7501 0.6994 0.3241 0.077 Uiso 1 1 calc R U . . .
C114 C 0.8112(4) 0.6768(5) 0.3978(3) 0.043(3) Uani 0.71 1 d D . P A 1
C115 C 0.8383(5) 0.7132(7) 0.3932(4) 0.066(4) Uani 0.71 1 d D . P A 1
H11A H 0.8599 0.7174 0.4149 0.100 Uiso 0.71 1 calc R U P A 1
H11B H 0.8262 0.7458 0.3855 0.100 Uiso 0.71 1 calc R U P A 1
H11C H 0.8464 0.6998 0.3762 0.100 Uiso 0.71 1 calc R U P A 1
C116 C 0.8300(5) 0.6261(6) 0.4102(4) 0.075(5) Uani 0.71 1 d D . P A 1
H11D H 0.8126 0.6029 0.4134 0.113 Uiso 0.71 1 calc R U P A 1
H11E H 0.8517 0.6307 0.4318 0.113 Uiso 0.71 1 calc R U P A 1
H11F H 0.8380 0.6122 0.3933 0.113 Uiso 0.71 1 calc R U P A 1
C117 C 0.7977(5) 0.7001(8) 0.4237(4) 0.072(6) Uani 0.71 1 d D . P A 1
H11G H 0.7799 0.6773 0.4268 0.108 Uiso 0.71 1 calc R U P A 1
H11H H 0.7858 0.7325 0.4151 0.108 Uiso 0.71 1 calc R U P A 1
H11I H 0.8189 0.7051 0.4456 0.108 Uiso 0.71 1 calc R U P A 1
X114 C 0.8114(8) 0.6885(11) 0.3917(8) 0.043(3) Uani 0.29 1 d D . P A 2
X115 C 0.8195(11) 0.7445(11) 0.3968(10) 0.066(4) Uani 0.29 1 d D . P A 2
H11J H 0.8425 0.7498 0.4172 0.100 Uiso 0.29 1 calc R U P A 2
H11K H 0.7991 0.7615 0.3997 0.100 Uiso 0.29 1 calc R U P A 2
H11L H 0.8222 0.7584 0.3770 0.100 Uiso 0.29 1 calc R U P A 2
X116 C 0.8443(10) 0.6612(14) 0.3897(10) 0.075(5) Uani 0.29 1 d D . P A 2
H11M H 0.8670 0.6705 0.4093 0.113 Uiso 0.29 1 calc R U P A 2
H11N H 0.8465 0.6709 0.3687 0.113 Uiso 0.29 1 calc R U P A 2
H11O H 0.8405 0.6248 0.3898 0.113 Uiso 0.29 1 calc R U P A 2
X117 C 0.8040(13) 0.6682(16) 0.4222(11) 0.072(6) Uani 0.29 1 d D . P A 2
H11P H 0.8252 0.6761 0.4435 0.108 Uiso 0.29 1 calc R U P A 2
H11Q H 0.8005 0.6316 0.4200 0.108 Uiso 0.29 1 calc R U P A 2
H11R H 0.7817 0.6840 0.4221 0.108 Uiso 0.29 1 calc R U P A 2
O121 O 0.69616(19) 0.5641(2) 0.26770(15) 0.0437(15) Uani 1 1 d . . . . .
C122 C 0.6828(2) 0.5776(3) 0.2372(2) 0.036(2) Uani 1 1 d . . . . .
O123 O 0.67806(17) 0.6224(2) 0.22682(15) 0.0376(14) Uani 1 1 d . . . . .
C124 C 0.6728(3) 0.5372(3) 0.2097(2) 0.039(2) Uani 1 1 d . . . . .
C125 C 0.6633(3) 0.4875(4) 0.2219(3) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.6835 0.4780 0.2436 0.091 Uiso 1 1 calc R U . . .
H12B H 0.6601 0.4613 0.2050 0.091 Uiso 1 1 calc R U . . .
H12C H 0.6403 0.4913 0.2250 0.091 Uiso 1 1 calc R U . . .
C126 C 0.7073(4) 0.5308(5) 0.2023(4) 0.078(4) Uani 1 1 d . . . . .
H12D H 0.7109 0.5611 0.1912 0.117 Uiso 1 1 calc R U . . .
H12E H 0.7039 0.5017 0.1874 0.117 Uiso 1 1 calc R U . . .
H12F H 0.7291 0.5254 0.2237 0.117 Uiso 1 1 calc R U . . .
C127 C 0.6400(3) 0.5538(4) 0.1770(2) 0.057(3) Uani 1 1 d . . . . .
H12G H 0.6176 0.5557 0.1812 0.085 Uiso 1 1 calc R U . . .
H12H H 0.6363 0.5293 0.1589 0.085 Uiso 1 1 calc R U . . .
H12I H 0.6453 0.5869 0.1701 0.085 Uiso 1 1 calc R U . . .
O131 O 0.77028(17) 0.6076(3) 0.30065(18) 0.0506(17) Uani 1 1 d . . . . .
C132 C 0.7748(2) 0.6315(4) 0.2778(3) 0.042(2) Uani 1 1 d . . . . .
O133 O 0.75099(17) 0.6591(2) 0.25574(17) 0.0447(16) Uani 1 1 d . . . . .
C134 C 0.8117(3) 0.6259(4) 0.2751(3) 0.049(2) Uani 1 1 d . . . . .
C135 C 0.8096(4) 0.5781(6) 0.2562(4) 0.096(5) Uani 1 1 d . . . . .
H13A H 0.7944 0.5834 0.2319 0.144 Uiso 1 1 calc R U . . .
H13B H 0.7984 0.5518 0.2648 0.144 Uiso 1 1 calc R U . . .
H13C H 0.8346 0.5678 0.2596 0.144 Uiso 1 1 calc R U . . .
C136 C 0.8207(3) 0.6709(5) 0.2609(4) 0.084(4) Uani 1 1 d . . . . .
H13D H 0.8450 0.6667 0.2603 0.125 Uiso 1 1 calc R U . . .
H13E H 0.8214 0.6999 0.2751 0.125 Uiso 1 1 calc R U . . .
H13F H 0.8019 0.6763 0.2378 0.125 Uiso 1 1 calc R U . . .
C137 C 0.8436(3) 0.6162(5) 0.3108(3) 0.073(4) Uani 1 1 d . . . . .
H13G H 0.8375 0.5866 0.3211 0.110 Uiso 1 1 calc R U . . .
H13H H 0.8464 0.6456 0.3254 0.110 Uiso 1 1 calc R U . . .
H13I H 0.8667 0.6102 0.3084 0.110 Uiso 1 1 calc R U . . .
O141 O 0.72744(15) 0.7529(2) 0.26183(15) 0.0364(14) Uani 1 1 d . . . . .
C142 C 0.7178(3) 0.7973(3) 0.2634(2) 0.038(2) Uani 1 1 d . . . . .
O143 O 0.68445(16) 0.8125(2) 0.25403(15) 0.0364(14) Uani 1 1 d . . . . .
C144 C 0.7480(3) 0.8385(4) 0.2756(3) 0.048(2) Uani 1 1 d . . . . .
C145 C 0.7504(4) 0.8573(5) 0.2437(3) 0.085(4) Uani 1 1 d . . . . .
H14A H 0.7263 0.8712 0.2283 0.128 Uiso 1 1 calc R U . . .
H14B H 0.7570 0.8294 0.2325 0.128 Uiso 1 1 calc R U . . .
H14C H 0.7693 0.8836 0.2495 0.128 Uiso 1 1 calc R U . . .
C146 C 0.7850(3) 0.8168(5) 0.2984(4) 0.087(5) Uani 1 1 d . . . . .
H14D H 0.8039 0.8432 0.3044 0.131 Uiso 1 1 calc R U . . .
H14E H 0.7913 0.7895 0.2865 0.131 Uiso 1 1 calc R U . . .
H14F H 0.7839 0.8036 0.3191 0.131 Uiso 1 1 calc R U . . .
C147 C 0.7369(3) 0.8813(4) 0.2922(3) 0.069(3) Uani 1 1 d . . . . .
H14G H 0.7541 0.9095 0.2957 0.103 Uiso 1 1 calc R U . . .
H14H H 0.7378 0.8702 0.3141 0.103 Uiso 1 1 calc R U . . .
H14I H 0.7117 0.8920 0.2774 0.103 Uiso 1 1 calc R U . . .
O151 O 0.69934(18) 0.7024(2) 0.20076(16) 0.0420(15) Uani 1 1 d . . . . .
C152 C 0.6880(2) 0.7416(3) 0.1833(2) 0.035(2) Uani 1 1 d . . . . .
O153 O 0.66962(16) 0.7766(2) 0.18910(15) 0.0382(14) Uani 1 1 d . . . . .
C154 C 0.6970(3) 0.7478(4) 0.1530(2) 0.040(2) Uani 1 1 d . . . . .
C155 C 0.7388(3) 0.7393(5) 0.1638(3) 0.073(4) Uani 1 1 d . . . . .
H15A H 0.7457 0.7061 0.1744 0.109 Uiso 1 1 calc R U . . .
H15B H 0.7528 0.7654 0.1800 0.109 Uiso 1 1 calc R U . . .
H15C H 0.7443 0.7410 0.1437 0.109 Uiso 1 1 calc R U . . .
C156 C 0.6751(3) 0.7068(4) 0.1274(3) 0.063(3) Uani 1 1 d . . . . .
H15D H 0.6844 0.6736 0.1370 0.094 Uiso 1 1 calc R U . . .
H15E H 0.6784 0.7112 0.1063 0.094 Uiso 1 1 calc R U . . .
H15F H 0.6488 0.7095 0.1226 0.094 Uiso 1 1 calc R U . . .
C157 C 0.6862(3) 0.7997(4) 0.1369(3) 0.056(3) Uani 1 1 d . . . . .
H15G H 0.6595 0.8047 0.1295 0.084 Uiso 1 1 calc R U . . .
H15H H 0.6924 0.8022 0.1172 0.084 Uiso 1 1 calc R U . . .
H15I H 0.6997 0.8256 0.1535 0.084 Uiso 1 1 calc R U . . .
O161 O 0.63234(18) 0.8538(2) 0.19797(16) 0.0429(15) Uani 1 1 d . . . . .
C162 C 0.6075(3) 0.8855(3) 0.1916(2) 0.038(2) Uani 1 1 d . . . . .
O163 O 0.57898(19) 0.8796(3) 0.19669(19) 0.0559(19) Uani 1 1 d . . . . .
C164 C 0.6078(4) 0.9358(6) 0.1738(4) 0.045(3) Uani 0.62 1 d D U P B 1
C165 C 0.5753(7) 0.9353(8) 0.1383(5) 0.091(7) Uani 0.62 1 d D U P B 1
H16J H 0.5519 0.9314 0.1407 0.136 Uiso 0.62 1 calc R U P B 1
H16K H 0.5784 0.9071 0.1251 0.136 Uiso 0.62 1 calc R U P B 1
H16L H 0.5750 0.9669 0.1266 0.136 Uiso 0.62 1 calc R U P B 1
C166 C 0.6025(6) 0.9793(9) 0.1956(5) 0.061(5) Uani 0.62 1 d D U P B 1
H16M H 0.5787 0.9753 0.1970 0.091 Uiso 0.62 1 calc R U P B 1
H16N H 0.6030 1.0117 0.1849 0.091 Uiso 0.62 1 calc R U P B 1
H16O H 0.6226 0.9784 0.2184 0.091 Uiso 0.62 1 calc R U P B 1
C167 C 0.6453(5) 0.9418(7) 0.1719(6) 0.067(5) Uani 0.62 1 d D U P B 1
H16P H 0.6458 0.9739 0.1610 0.100 Uiso 0.62 1 calc R U P B 1
H16Q H 0.6489 0.9141 0.1587 0.100 Uiso 0.62 1 calc R U P B 1
H16R H 0.6651 0.9413 0.1950 0.100 Uiso 0.62 1 calc R U P B 1
X164 C 0.6165(6) 0.9326(10) 0.1771(6) 0.045(3) Uani 0.38 1 d D U P B 2
X165 C 0.6042(11) 0.9201(12) 0.1391(7) 0.091(7) Uani 0.38 1 d D U P B 2
H16A H 0.6088 0.9491 0.1274 0.136 Uiso 0.38 1 calc R U P B 2
H16B H 0.5777 0.9121 0.1289 0.136 Uiso 0.38 1 calc R U P B 2
H16C H 0.6183 0.8911 0.1368 0.136 Uiso 0.38 1 calc R U P B 2
X166 C 0.5918(8) 0.9754(15) 0.1812(9) 0.061(5) Uani 0.38 1 d D U P B 2
H16D H 0.5970 1.0069 0.1723 0.091 Uiso 0.38 1 calc R U P B 2
H16E H 0.5972 0.9795 0.2053 0.091 Uiso 0.38 1 calc R U P B 2
H16F H 0.5656 0.9666 0.1685 0.091 Uiso 0.38 1 calc R U P B 2
X167 C 0.6573(7) 0.9480(13) 0.1936(8) 0.067(5) Uani 0.38 1 d D U P B 2
H16G H 0.6608 0.9791 0.1830 0.100 Uiso 0.38 1 calc R U P B 2
H16H H 0.6725 0.9212 0.1903 0.100 Uiso 0.38 1 calc R U P B 2
H16I H 0.6648 0.9536 0.2179 0.100 Uiso 0.38 1 calc R U P B 2
O171 O 0.59758(16) 0.7599(2) 0.17721(14) 0.0360(13) Uani 1 1 d . . . . .
C172 C 0.5629(2) 0.7645(3) 0.1663(2) 0.0310(18) Uani 1 1 d . . . . .
O173 O 0.54671(16) 0.7850(3) 0.18234(15) 0.0437(15) Uani 1 1 d . . . . .
C174 C 0.5393(3) 0.7484(4) 0.1302(2) 0.046(2) Uani 1 1 d . . . . .
C175 C 0.5010(3) 0.7315(5) 0.1260(3) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.5032 0.7011 0.1395 0.089 Uiso 1 1 calc R U . . .
H17B H 0.4857 0.7243 0.1020 0.089 Uiso 1 1 calc R U . . .
H17C H 0.4894 0.7583 0.1338 0.089 Uiso 1 1 calc R U . . .
C176 C 0.5585(3) 0.7069(5) 0.1186(3) 0.066(3) Uani 1 1 d . . . . .
H17D H 0.5822 0.7195 0.1197 0.099 Uiso 1 1 calc R U . . .
H17E H 0.5427 0.6971 0.0952 0.099 Uiso 1 1 calc R U . . .
H17F H 0.5629 0.6776 0.1335 0.099 Uiso 1 1 calc R U . . .
C177 C 0.5352(3) 0.7951(5) 0.1084(3) 0.063(3) Uani 1 1 d . . . . .
H17G H 0.5250 0.8227 0.1169 0.095 Uiso 1 1 calc R U . . .
H17H H 0.5185 0.7878 0.0848 0.095 Uiso 1 1 calc R U . . .
H17I H 0.5595 0.8049 0.1096 0.095 Uiso 1 1 calc R U . . .
O181 O 0.51386(19) 0.8620(3) 0.19861(18) 0.0539(18) Uani 1 1 d . . . . .
C182 C 0.4864(3) 0.8696(3) 0.2054(3) 0.041(2) Uani 1 1 d . . . . .
O183 O 0.48515(17) 0.8592(2) 0.23324(16) 0.0432(15) Uani 1 1 d . . . . .
C184 C 0.4520(3) 0.8924(4) 0.1776(3) 0.059(3) Uani 1 1 d . . . . .
C185 C 0.4401(4) 0.9359(5) 0.1930(4) 0.087(4) Uani 1 1 d . U . . .
H18A H 0.4595 0.9617 0.2004 0.130 Uiso 1 1 calc R U . . .
H18B H 0.4359 0.9241 0.2126 0.130 Uiso 1 1 calc R U . . .
H18C H 0.4171 0.9503 0.1760 0.130 Uiso 1 1 calc R U . . .
C186 C 0.4224(4) 0.8529(6) 0.1661(4) 0.101(5) Uani 1 1 d . U . . .
H18D H 0.4004 0.8660 0.1471 0.151 Uiso 1 1 calc R U . . .
H18E H 0.4160 0.8438 0.1849 0.151 Uiso 1 1 calc R U . . .
H18F H 0.4315 0.8230 0.1586 0.151 Uiso 1 1 calc R U . . .
C187 C 0.4611(4) 0.9150(6) 0.1503(4) 0.104(5) Uani 1 1 d . U . . .
H18G H 0.4445 0.9434 0.1400 0.156 Uiso 1 1 calc R U . . .
H18H H 0.4579 0.8896 0.1329 0.156 Uiso 1 1 calc R U . . .
H18I H 0.4868 0.9268 0.1602 0.156 Uiso 1 1 calc R U . . .
O191 O 0.58152(19) 0.8777(2) 0.25967(17) 0.0449(16) Uani 1 1 d . . . . .
C192 C 0.5774(3) 0.8886(3) 0.2866(3) 0.044(2) Uani 1 1 d . . . . .
O193 O 0.55447(17) 0.8684(2) 0.29564(16) 0.0399(14) Uani 1 1 d . . . . .
C194 C 0.6020(3) 0.9306(4) 0.3074(3) 0.060(3) Uani 1 1 d . . . . .
C195 C 0.5878(5) 0.9777(4) 0.2883(4) 0.112(6) Uani 1 1 d . . . . .
H19A H 0.5857 0.9738 0.2651 0.167 Uiso 1 1 calc R U . . .
H19B H 0.6049 1.0053 0.2995 0.167 Uiso 1 1 calc R U . . .
H19C H 0.5634 0.9853 0.2878 0.167 Uiso 1 1 calc R U . . .
C196 C 0.6028(4) 0.9326(5) 0.3419(3) 0.083(4) Uani 1 1 d . . . . .
H19D H 0.5775 0.9357 0.3402 0.124 Uiso 1 1 calc R U . . .
H19E H 0.6175 0.9616 0.3542 0.124 Uiso 1 1 calc R U . . .
H19F H 0.6140 0.9016 0.3542 0.124 Uiso 1 1 calc R U . . .
C197 C 0.6412(4) 0.9215(5) 0.3100(4) 0.086(4) Uani 1 1 d . . . . .
H19G H 0.6506 0.8894 0.3216 0.129 Uiso 1 1 calc R U . . .
H19H H 0.6575 0.9489 0.3228 0.129 Uiso 1 1 calc R U . . .
H19I H 0.6406 0.9202 0.2871 0.129 Uiso 1 1 calc R U . . .
O201 O 0.59010(15) 0.6840(2) 0.24654(15) 0.0340(13) Uani 1 1 d . . . . .
C202 C 0.5580(2) 0.6663(3) 0.2284(2) 0.035(2) Uani 1 1 d . . . . .
O203 O 0.52898(17) 0.6914(2) 0.21750(17) 0.0464(16) Uani 1 1 d . . . . .
C204 C 0.5543(2) 0.6107(3) 0.2191(2) 0.038(2) Uani 1 1 d . . . . .
C205 C 0.5239(4) 0.5885(4) 0.2268(5) 0.097(5) Uani 1 1 d . . . . .
H20A H 0.5174 0.5551 0.2164 0.145 Uiso 1 1 calc R U . . .
H20B H 0.5021 0.6104 0.2177 0.145 Uiso 1 1 calc R U . . .
H20C H 0.5322 0.5854 0.2515 0.145 Uiso 1 1 calc R U . . .
C206 C 0.5435(4) 0.6058(5) 0.1810(3) 0.086(4) Uani 1 1 d . . . . .
H20D H 0.5652 0.6121 0.1762 0.128 Uiso 1 1 calc R U . . .
H20E H 0.5241 0.6304 0.1688 0.128 Uiso 1 1 calc R U . . .
H20F H 0.5341 0.5717 0.1735 0.128 Uiso 1 1 calc R U . . .
C207 C 0.5903(3) 0.5827(4) 0.2376(3) 0.064(3) Uani 1 1 d . . . . .
H20G H 0.6104 0.6008 0.2348 0.095 Uiso 1 1 calc R U . . .
H20H H 0.5881 0.5488 0.2281 0.095 Uiso 1 1 calc R U . . .
H20I H 0.5957 0.5804 0.2618 0.095 Uiso 1 1 calc R U . . .
O211 O 0.65307(16) 0.7254(2) 0.31050(14) 0.0348(13) Uani 1 1 d . . . . .
C212 C 0.6527(2) 0.7636(3) 0.3287(2) 0.038(2) Uani 1 1 d . . . . .
O213 O 0.62662(17) 0.7943(2) 0.31674(16) 0.0417(15) Uani 1 1 d . . . . .
C214 C 0.6833(3) 0.7699(4) 0.3640(2) 0.049(2) Uani 1 1 d . . . . .
C215 C 0.6968(3) 0.7184(4) 0.3809(2) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.6759 0.6951 0.3740 0.083 Uiso 1 1 calc R U . . .
H21B H 0.7077 0.7224 0.4057 0.083 Uiso 1 1 calc R U . . .
H21C H 0.7156 0.7051 0.3739 0.083 Uiso 1 1 calc R U . . .
C216 C 0.7147(3) 0.7986(5) 0.3602(3) 0.070(3) Uani 1 1 d . . . . .
H21D H 0.7225 0.7804 0.3446 0.105 Uiso 1 1 calc R U . . .
H21E H 0.7356 0.8015 0.3825 0.105 Uiso 1 1 calc R U . . .
H21F H 0.7060 0.8323 0.3512 0.105 Uiso 1 1 calc R U . . .
C217 C 0.6685(3) 0.8008(5) 0.3860(3) 0.066(3) Uani 1 1 d . . . . .
H21G H 0.6580 0.8325 0.3746 0.099 Uiso 1 1 calc R U . . .
H21H H 0.6888 0.8078 0.4082 0.099 Uiso 1 1 calc R U . . .
H21I H 0.6492 0.7815 0.3894 0.099 Uiso 1 1 calc R U . . .
O221 O 0.57700(16) 0.7055(2) 0.30771(15) 0.0354(13) Uani 1 1 d . . . . .
C222 C 0.5556(2) 0.7247(3) 0.3197(2) 0.036(2) Uani 1 1 d . . . . .
O223 O 0.53969(18) 0.7653(2) 0.31197(16) 0.0432(15) Uani 1 1 d . . . . .
C224 C 0.5481(3) 0.6936(4) 0.3458(3) 0.054(3) Uani 1 1 d . . . . .
C225 C 0.5239(4) 0.7222(4) 0.3596(3) 0.076(4) Uani 1 1 d . U . . .
H22A H 0.5009 0.7325 0.3407 0.114 Uiso 1 1 calc R U . . .
H22B H 0.5372 0.7521 0.3720 0.114 Uiso 1 1 calc R U . . .
H22C H 0.5182 0.7003 0.3751 0.114 Uiso 1 1 calc R U . . .
C226 C 0.5301(4) 0.6450(4) 0.3298(4) 0.087(5) Uani 1 1 d . U . . .
H22D H 0.5432 0.6307 0.3169 0.131 Uiso 1 1 calc R U . . .
H22E H 0.5042 0.6512 0.3144 0.131 Uiso 1 1 calc R U . . .
H22F H 0.5313 0.6214 0.3476 0.131 Uiso 1 1 calc R U . . .
C227 C 0.5860(4) 0.6841(6) 0.3766(3) 0.089(5) Uani 1 1 d . U . . .
H22G H 0.5823 0.6612 0.3927 0.134 Uiso 1 1 calc R U . . .
H22H H 0.5960 0.7161 0.3879 0.134 Uiso 1 1 calc R U . . .
H22I H 0.6034 0.6690 0.3686 0.134 Uiso 1 1 calc R U . . .
N231 N 0.48454(19) 0.8343(2) 0.29949(18) 0.0334(16) Uani 1 1 d . . . . .
C232 C 0.4933(2) 0.8650(3) 0.3250(2) 0.038(2) Uani 1 1 d . . . . .
H232 H 0.5151 0.8848 0.3312 0.046 Uiso 1 1 calc R U . . .
C233 C 0.4719(3) 0.8698(4) 0.3434(2) 0.044(2) Uani 1 1 d . . . . .
H233 H 0.4790 0.8918 0.3624 0.053 Uiso 1 1 calc R U . . .
C234 C 0.4400(2) 0.8415(3) 0.3331(2) 0.036(2) Uani 1 1 d . . . . .
H234 H 0.4245 0.8445 0.3449 0.043 Uiso 1 1 calc R U . . .
N235 N 0.43049(19) 0.8098(3) 0.30693(17) 0.0327(16) Uani 1 1 d . . . . .
C236 C 0.4537(2) 0.8070(3) 0.29146(19) 0.0268(17) Uani 1 1 d . . . . .
C237 C 0.4440(2) 0.7696(3) 0.2637(2) 0.0300(18) Uani 1 1 d . . . . .
N238 N 0.41135(18) 0.7468(3) 0.25471(17) 0.0323(16) Uani 1 1 d . . . . .
C239 C 0.4024(3) 0.7134(3) 0.2294(2) 0.039(2) Uani 1 1 d . . . . .
H239 H 0.3796 0.6959 0.2224 0.046 Uiso 1 1 calc R U . . .
C240 C 0.4246(2) 0.7035(3) 0.2132(2) 0.040(2) Uani 1 1 d . . . . .
H240 H 0.4176 0.6801 0.1950 0.048 Uiso 1 1 calc R U . . .
C241 C 0.4587(2) 0.7296(3) 0.2248(2) 0.037(2) Uani 1 1 d . . . . .
H241 H 0.4750 0.7238 0.2142 0.044 Uiso 1 1 calc R U . . .
N242 N 0.46813(19) 0.7623(3) 0.25034(17) 0.0332(16) Uani 1 1 d . . . . .
O311 O 0.36701(16) 0.8361(2) 0.25108(15) 0.0386(14) Uani 1 1 d . . . . .
C312 C 0.3358(3) 0.8558(4) 0.2368(3) 0.047(2) Uani 1 1 d . . . . .
O313 O 0.30494(18) 0.8293(3) 0.23121(18) 0.0526(18) Uani 1 1 d . . . . .
H313 H 0.3107 0.7996 0.2379 0.079 Uiso 1 1 calc R U . . .
C314 C 0.3311(3) 0.9089(4) 0.2268(3) 0.054(3) Uani 1 1 d . . . . .
C315 C 0.2925(3) 0.9198(4) 0.1996(3) 0.064(3) Uani 1 1 d . . . . .
H31A H 0.2887 0.9009 0.1789 0.096 Uiso 1 1 calc R U . . .
H31B H 0.2901 0.9559 0.1945 0.096 Uiso 1 1 calc R U . . .
H31C H 0.2740 0.9095 0.2078 0.096 Uiso 1 1 calc R U . . .
C316 C 0.3604(3) 0.9236(4) 0.2143(3) 0.070(3) Uani 1 1 d . . . . .
H31D H 0.3851 0.9171 0.2322 0.105 Uiso 1 1 calc R U . . .
H31E H 0.3580 0.9594 0.2084 0.105 Uiso 1 1 calc R U . . .
H31F H 0.3570 0.9037 0.1941 0.105 Uiso 1 1 calc R U . . .
C317 C 0.3371(4) 0.9375(4) 0.2594(3) 0.069(3) Uani 1 1 d . . . . .
H31G H 0.3214 0.9230 0.2696 0.104 Uiso 1 1 calc R U . . .
H31H H 0.3306 0.9730 0.2540 0.104 Uiso 1 1 calc R U . . .
H31I H 0.3631 0.9350 0.2755 0.104 Uiso 1 1 calc R U . . .
O321 O 0.39833(15) 0.7099(2) 0.31385(15) 0.0383(14) Uani 1 1 d . . . . .
C322 C 0.3810(2) 0.6744(3) 0.3196(2) 0.0335(19) Uani 1 1 d . . . . .
O323 O 0.34815(15) 0.6614(2) 0.30013(14) 0.0358(13) Uani 1 1 d . . . . .
C324 C 0.3994(2) 0.6456(4) 0.3529(2) 0.040(2) Uani 1 1 d . . . . .
C325 C 0.3827(3) 0.5936(4) 0.3509(3) 0.055(3) Uani 1 1 d . . . . .
H32A H 0.3565 0.5969 0.3468 0.083 Uiso 1 1 calc R U . . .
H32B H 0.3961 0.5757 0.3723 0.083 Uiso 1 1 calc R U . . .
H32C H 0.3846 0.5747 0.3322 0.083 Uiso 1 1 calc R U . . .
C326 C 0.4413(2) 0.6428(4) 0.3640(2) 0.050(2) Uani 1 1 d . . . . .
H32D H 0.4466 0.6226 0.3476 0.074 Uiso 1 1 calc R U . . .
H32E H 0.4529 0.6270 0.3865 0.074 Uiso 1 1 calc R U . . .
H32F H 0.4513 0.6768 0.3651 0.074 Uiso 1 1 calc R U . . .
C327 C 0.3910(3) 0.6777(4) 0.3788(2) 0.054(3) Uani 1 1 d . . . . .
H32G H 0.4021 0.7111 0.3806 0.080 Uiso 1 1 calc R U . . .
H32H H 0.4014 0.6612 0.4010 0.080 Uiso 1 1 calc R U . . .
H32I H 0.3641 0.6812 0.3710 0.080 Uiso 1 1 calc R U . . .
O331 O 0.35685(16) 0.8013(2) 0.31079(15) 0.0403(15) Uani 1 1 d . . . . .
C332 C 0.3308(2) 0.7856(3) 0.3174(2) 0.0350(19) Uani 1 1 d . . . . .
O333 O 0.31098(16) 0.7482(2) 0.30411(15) 0.0370(14) Uani 1 1 d . . . . .
C334 C 0.3217(3) 0.8159(3) 0.3434(2) 0.041(2) Uani 1 1 d . . . . .
C335 C 0.3563(3) 0.8410(4) 0.3689(3) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.3649 0.8663 0.3574 0.087 Uiso 1 1 calc R U . . .
H33B H 0.3757 0.8157 0.3794 0.087 Uiso 1 1 calc R U . . .
H33C H 0.3507 0.8573 0.3866 0.087 Uiso 1 1 calc R U . . .
C336 C 0.3066(4) 0.7806(4) 0.3619(3) 0.065(3) Uani 1 1 d . . . . .
H33D H 0.3040 0.7987 0.3805 0.097 Uiso 1 1 calc R U . . .
H33E H 0.3237 0.7523 0.3711 0.097 Uiso 1 1 calc R U . . .
H33F H 0.2824 0.7680 0.3461 0.097 Uiso 1 1 calc R U . . .
C337 C 0.2936(3) 0.8550(5) 0.3228(3) 0.066(3) Uani 1 1 d . . . . .
H33G H 0.2848 0.8734 0.3377 0.099 Uiso 1 1 calc R U . . .
H33H H 0.2726 0.8383 0.3048 0.099 Uiso 1 1 calc R U . . .
H33I H 0.3052 0.8786 0.3128 0.099 Uiso 1 1 calc R U . . .
O341 O 0.25718(15) 0.7325(2) 0.24052(14) 0.0317(13) Uani 1 1 d . . . . .
C342 C 0.2319(2) 0.7265(3) 0.2124(2) 0.0315(19) Uani 1 1 d . . . . .
O343 O 0.22848(15) 0.6898(2) 0.19176(14) 0.0316(13) Uani 1 1 d . . . . .
C344 C 0.1978(2) 0.7616(3) 0.2007(2) 0.038(2) Uani 1 1 d . . . . .
C345 C 0.1832(4) 0.7718(5) 0.1628(3) 0.085(4) Uani 1 1 d . . . . .
H34A H 0.1632 0.7965 0.1562 0.128 Uiso 1 1 calc R U . . .
H34B H 0.1739 0.7405 0.1502 0.128 Uiso 1 1 calc R U . . .
H34C H 0.2033 0.7851 0.1575 0.128 Uiso 1 1 calc R U . . .
C346 C 0.2083(3) 0.8108(4) 0.2200(3) 0.071(4) Uani 1 1 d . . . . .
H34D H 0.1868 0.8333 0.2121 0.107 Uiso 1 1 calc R U . . .
H34E H 0.2286 0.8265 0.2163 0.107 Uiso 1 1 calc R U . . .
H34F H 0.2162 0.8042 0.2444 0.107 Uiso 1 1 calc R U . . .
C347 C 0.1687(3) 0.7341(4) 0.2078(4) 0.073(4) Uani 1 1 d . . . . .
H34G H 0.1790 0.7235 0.2316 0.109 Uiso 1 1 calc R U . . .
H34H H 0.1605 0.7045 0.1931 0.109 Uiso 1 1 calc R U . . .
H34I H 0.1475 0.7564 0.2033 0.109 Uiso 1 1 calc R U . . .
O351 O 0.27627(15) 0.6582(2) 0.28976(14) 0.0348(13) Uani 1 1 d . . . . .
C352 C 0.2458(2) 0.6357(3) 0.2746(2) 0.0312(18) Uani 1 1 d . . . . .
O353 O 0.23036(14) 0.6266(2) 0.24351(13) 0.0297(12) Uani 1 1 d . . . . .
C354 C 0.2265(3) 0.6171(4) 0.2969(2) 0.045(2) Uani 1 1 d . . . . .
C355 C 0.2501(4) 0.5707(4) 0.3171(3) 0.068(3) Uani 1 1 d . . . . .
H35A H 0.2762 0.5802 0.3281 0.101 Uiso 1 1 calc R U . . .
H35B H 0.2470 0.5428 0.3014 0.101 Uiso 1 1 calc R U . . .
H35C H 0.2416 0.5603 0.3345 0.101 Uiso 1 1 calc R U . . .
C356 C 0.2279(3) 0.6580(5) 0.3218(3) 0.066(3) Uani 1 1 d . . . . .
H35D H 0.2537 0.6669 0.3358 0.099 Uiso 1 1 calc R U . . .
H35E H 0.2162 0.6459 0.3364 0.099 Uiso 1 1 calc R U . . .
H35F H 0.2146 0.6877 0.3092 0.099 Uiso 1 1 calc R U . . .
C357 C 0.1873(3) 0.6007(6) 0.2761(3) 0.080(4) Uani 1 1 d . . . . .
H35G H 0.1768 0.5864 0.2910 0.119 Uiso 1 1 calc R U . . .
H35H H 0.1870 0.5752 0.2596 0.119 Uiso 1 1 calc R U . . .
H35I H 0.1725 0.6297 0.2640 0.119 Uiso 1 1 calc R U . . .
O361 O 0.19496(15) 0.5987(2) 0.17870(14) 0.0316(13) Uani 1 1 d . . . . .
C362 C 0.1829(2) 0.5638(3) 0.1578(2) 0.0304(18) Uani 1 1 d . . . . .
O363 O 0.20110(16) 0.5398(2) 0.14457(15) 0.0373(14) Uani 1 1 d . . . . .
C364 C 0.1432(2) 0.5454(3) 0.1479(2) 0.037(2) Uani 1 1 d . . . . .
C365 C 0.1225(3) 0.5493(4) 0.1094(3) 0.058(3) Uani 1 1 d . . . . .
H36A H 0.0973 0.5361 0.1023 0.087 Uiso 1 1 calc R U . . .
H36B H 0.1356 0.5298 0.0985 0.087 Uiso 1 1 calc R U . . .
H36C H 0.1213 0.5846 0.1025 0.087 Uiso 1 1 calc R U . . .
C366 C 0.1240(3) 0.5764(4) 0.1653(3) 0.052(3) Uani 1 1 d . . . . .
H36D H 0.0976 0.5676 0.1559 0.078 Uiso 1 1 calc R U . . .
H36E H 0.1266 0.6122 0.1615 0.078 Uiso 1 1 calc R U . . .
H36F H 0.1352 0.5694 0.1897 0.078 Uiso 1 1 calc R U . . .
C367 C 0.1460(3) 0.4906(4) 0.1588(3) 0.065(3) Uani 1 1 d . . . . .
H36G H 0.1592 0.4883 0.1835 0.098 Uiso 1 1 calc R U . . .
H36H H 0.1594 0.4715 0.1480 0.098 Uiso 1 1 calc R U . . .
H36I H 0.1210 0.4765 0.1517 0.098 Uiso 1 1 calc R U . . .
O371 O 0.26220(16) 0.5529(2) 0.22190(14) 0.0330(13) Uani 1 1 d . . . . .
C372 C 0.2747(2) 0.5155(3) 0.2119(2) 0.0274(17) Uani 1 1 d . . . . .
O373 O 0.27421(16) 0.5109(2) 0.18289(15) 0.0349(13) Uani 1 1 d . . . . .
C374 C 0.2918(3) 0.4747(3) 0.2384(2) 0.040(2) Uani 1 1 d . . . . .
C375 C 0.3203(3) 0.4996(4) 0.2703(2) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.3405 0.5135 0.2654 0.084 Uiso 1 1 calc R U . . .
H37B H 0.3304 0.4746 0.2885 0.084 Uiso 1 1 calc R U . . .
H37C H 0.3085 0.5267 0.2776 0.084 Uiso 1 1 calc R U . . .
C376 C 0.2604(3) 0.4524(4) 0.2461(3) 0.054(3) Uani 1 1 d . . . . .
H37D H 0.2494 0.4789 0.2547 0.081 Uiso 1 1 calc R U . . .
H37E H 0.2703 0.4258 0.2632 0.081 Uiso 1 1 calc R U . . .
H37F H 0.2414 0.4382 0.2252 0.081 Uiso 1 1 calc R U . . .
C377 C 0.3093(3) 0.4340(3) 0.2250(3) 0.050(3) Uani 1 1 d . . . . .
H37G H 0.2901 0.4183 0.2049 0.074 Uiso 1 1 calc R U . . .
H37H H 0.3206 0.4084 0.2426 0.074 Uiso 1 1 calc R U . . .
H37I H 0.3283 0.4490 0.2190 0.074 Uiso 1 1 calc R U . . .
O381 O 0.23735(17) 0.4868(2) 0.11622(15) 0.0390(14) Uani 1 1 d . . . . .
C382 C 0.2388(3) 0.4744(3) 0.0886(2) 0.038(2) Uani 1 1 d . . . . .
O383 O 0.25598(17) 0.4975(2) 0.07463(15) 0.0389(14) Uani 1 1 d . . . . .
C384 C 0.2248(5) 0.4204(7) 0.0773(5) 0.033(4) Uani 0.55 1 d D U P C 1
C385 C 0.1865(6) 0.4170(11) 0.0757(8) 0.057(6) Uani 0.55 1 d D U P C 1
H38A H 0.1773 0.3825 0.0699 0.085 Uiso 0.55 1 calc R U P C 1
H38B H 0.1702 0.4402 0.0583 0.085 Uiso 0.55 1 calc R U P C 1
H38C H 0.1870 0.4260 0.0978 0.085 Uiso 0.55 1 calc R U P C 1
C386 C 0.2271(8) 0.4087(11) 0.0442(5) 0.074(8) Uani 0.55 1 d D U P C 1
H38D H 0.2529 0.4107 0.0473 0.112 Uiso 0.55 1 calc R U P C 1
H38E H 0.2122 0.4330 0.0269 0.112 Uiso 0.55 1 calc R U P C 1
H38F H 0.2176 0.3746 0.0369 0.112 Uiso 0.55 1 calc R U P C 1
C387 C 0.2498(7) 0.3813(10) 0.1049(6) 0.066(6) Uani 0.55 1 d D U P C 1
H38G H 0.2755 0.3840 0.1073 0.099 Uiso 0.55 1 calc R U P C 1
H38H H 0.2407 0.3472 0.0977 0.099 Uiso 0.55 1 calc R U P C 1
H38I H 0.2489 0.3886 0.1267 0.099 Uiso 0.55 1 calc R U P C 1
X384 C 0.2131(6) 0.4317(9) 0.0691(6) 0.033(4) Uani 0.45 1 d D U P C 2
X385 C 0.1765(8) 0.4327(14) 0.0712(10) 0.057(6) Uani 0.45 1 d D U P C 2
H38J H 0.1616 0.4040 0.0587 0.085 Uiso 0.45 1 calc R U P C 2
H38K H 0.1636 0.4641 0.0613 0.085 Uiso 0.45 1 calc R U P C 2
H38L H 0.1803 0.4307 0.0951 0.085 Uiso 0.45 1 calc R U P C 2
X386 C 0.2101(10) 0.4278(14) 0.0333(6) 0.074(8) Uani 0.45 1 d D U P C 2
H38M H 0.1945 0.3988 0.0220 0.112 Uiso 0.45 1 calc R U P C 2
H38N H 0.2348 0.4233 0.0338 0.112 Uiso 0.45 1 calc R U P C 2
H38O H 0.1989 0.4586 0.0208 0.112 Uiso 0.45 1 calc R U P C 2
X387 C 0.2356(9) 0.3849(12) 0.0900(7) 0.066(6) Uani 0.45 1 d D U P C 2
H38P H 0.2225 0.3538 0.0796 0.099 Uiso 0.45 1 calc R U P C 2
H38Q H 0.2379 0.3871 0.1135 0.099 Uiso 0.45 1 calc R U P C 2
H38R H 0.2603 0.3846 0.0901 0.099 Uiso 0.45 1 calc R U P C 2
O391 O 0.22152(15) 0.5915(2) 0.10152(14) 0.0334(13) Uani 1 1 d . . . . .
C392 C 0.2252(2) 0.6121(3) 0.0760(2) 0.036(2) Uani 1 1 d . . . . .
O393 O 0.25195(16) 0.6055(2) 0.06833(14) 0.0357(13) Uani 1 1 d . . . . .
C394 C 0.1928(3) 0.6458(4) 0.0542(2) 0.046(2) Uani 1 1 d . . . . .
C395 C 0.2022(4) 0.6746(5) 0.0279(3) 0.079(4) Uani 1 1 d . . . . .
H39A H 0.2082 0.6506 0.0137 0.118 Uiso 1 1 calc R U . . .
H39B H 0.2236 0.6966 0.0397 0.118 Uiso 1 1 calc R U . . .
H39C H 0.1809 0.6950 0.0135 0.118 Uiso 1 1 calc R U . . .
C396 C 0.1593(3) 0.6137(5) 0.0375(3) 0.066(3) Uani 1 1 d . . . . .
H39D H 0.1383 0.6347 0.0233 0.099 Uiso 1 1 calc R U . . .
H39E H 0.1535 0.5970 0.0550 0.099 Uiso 1 1 calc R U . . .
H39F H 0.1640 0.5883 0.0234 0.099 Uiso 1 1 calc R U . . .
C397 C 0.1864(3) 0.6844(4) 0.0776(3) 0.065(3) Uani 1 1 d . . . . .
H39G H 0.2094 0.7028 0.0903 0.097 Uiso 1 1 calc R U . . .
H39H H 0.1786 0.6670 0.0935 0.097 Uiso 1 1 calc R U . . .
H39I H 0.1670 0.7081 0.0639 0.097 Uiso 1 1 calc R U . . .
O401 O 0.34936(15) 0.6002(2) 0.21100(14) 0.0339(13) Uani 1 1 d . . . . .
C402 C 0.3669(2) 0.5589(3) 0.2129(2) 0.0324(19) Uani 1 1 d . . . . .
O403 O 0.35517(17) 0.5251(2) 0.19116(15) 0.0410(15) Uani 1 1 d . . . . .
C404 C 0.4045(2) 0.5527(4) 0.2430(2) 0.039(2) Uani 1 1 d . . . . .
C405 C 0.4104(3) 0.4975(4) 0.2548(3) 0.051(3) Uani 1 1 d . . . . .
H40A H 0.4346 0.4939 0.2739 0.076 Uiso 1 1 calc R U . . .
H40B H 0.4092 0.4760 0.2360 0.076 Uiso 1 1 calc R U . . .
H40C H 0.3909 0.4876 0.2620 0.076 Uiso 1 1 calc R U . . .
C406 C 0.4097(3) 0.5879(4) 0.2719(2) 0.051(3) Uani 1 1 d . . . . .
H40D H 0.4099 0.6227 0.2646 0.076 Uiso 1 1 calc R U . . .
H40E H 0.4333 0.5804 0.2911 0.076 Uiso 1 1 calc R U . . .
H40F H 0.3894 0.5833 0.2789 0.076 Uiso 1 1 calc R U . . .
C407 C 0.4338(3) 0.5647(4) 0.2289(3) 0.058(3) Uani 1 1 d . . . . .
H40G H 0.4301 0.5991 0.2200 0.087 Uiso 1 1 calc R U . . .
H40H H 0.4311 0.5410 0.2107 0.087 Uiso 1 1 calc R U . . .
H40I H 0.4587 0.5616 0.2472 0.087 Uiso 1 1 calc R U . . .
O411 O 0.32068(16) 0.7063(2) 0.18040(15) 0.0358(13) Uani 1 1 d . . . . .
C412 C 0.3007(2) 0.7178(3) 0.1495(2) 0.036(2) Uani 1 1 d . . . . .
O413 O 0.28441(17) 0.6840(2) 0.12816(16) 0.0410(15) Uani 1 1 d . . . . .
C414 C 0.2973(3) 0.7721(4) 0.1381(3) 0.052(3) Uani 1 1 d . . . . .
C415 C 0.2884(4) 0.7748(5) 0.0996(3) 0.076(4) Uani 1 1 d . . . . .
H41A H 0.2671 0.7533 0.0869 0.114 Uiso 1 1 calc R U . . .
H41B H 0.3099 0.7632 0.0959 0.114 Uiso 1 1 calc R U . . .
H41C H 0.2826 0.8096 0.0917 0.114 Uiso 1 1 calc R U . . .
C416 C 0.3330(3) 0.8009(4) 0.1577(3) 0.059(3) Uani 1 1 d . . . . .
H41D H 0.3300 0.8359 0.1499 0.089 Uiso 1 1 calc R U . . .
H41E H 0.3532 0.7853 0.1538 0.089 Uiso 1 1 calc R U . . .
H41F H 0.3387 0.8001 0.1820 0.089 Uiso 1 1 calc R U . . .
C417 C 0.2651(3) 0.7947(4) 0.1435(3) 0.066(3) Uani 1 1 d . . . . .
H41G H 0.2436 0.7724 0.1337 0.099 Uiso 1 1 calc R U . . .
H41H H 0.2589 0.8276 0.1324 0.099 Uiso 1 1 calc R U . . .
H41I H 0.2719 0.7986 0.1679 0.099 Uiso 1 1 calc R U . . .
O421 O 0.36053(15) 0.6385(2) 0.15131(14) 0.0365(14) Uani 1 1 d . . . . .
C422 C 0.3597(2) 0.6292(3) 0.1221(2) 0.0299(18) Uani 1 1 d . . . . .
O423 O 0.33506(16) 0.6057(2) 0.09904(14) 0.0354(13) Uani 1 1 d . . . . .
C424 C 0.3927(2) 0.6477(3) 0.1150(2) 0.039(2) Uani 1 1 d . . . . .
C425 C 0.4280(2) 0.6226(4) 0.1396(3) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.4487 0.6326 0.1341 0.073 Uiso 1 1 calc R U . . .
H42B H 0.4249 0.5859 0.1376 0.073 Uiso 1 1 calc R U . . .
H42C H 0.4331 0.6329 0.1628 0.073 Uiso 1 1 calc R U . . .
C426 C 0.3869(3) 0.6350(4) 0.0785(2) 0.058(3) Uani 1 1 d . . . . .
H42D H 0.3636 0.6501 0.0625 0.087 Uiso 1 1 calc R U . . .
H42E H 0.3858 0.5984 0.0755 0.087 Uiso 1 1 calc R U . . .
H42F H 0.4075 0.6485 0.0742 0.087 Uiso 1 1 calc R U . . .
C427 C 0.3955(3) 0.7058(4) 0.1193(3) 0.054(3) Uani 1 1 d . . . . .
H42G H 0.4182 0.7177 0.1179 0.081 Uiso 1 1 calc R U . . .
H42H H 0.3959 0.7149 0.1414 0.081 Uiso 1 1 calc R U . . .
H42I H 0.3740 0.7215 0.1012 0.081 Uiso 1 1 calc R U . . .
N431 N 0.30002(18) 0.5473(2) 0.04370(16) 0.0281(14) Uani 1 1 d . . . . .
C432 C 0.2850(3) 0.5750(3) 0.0154(2) 0.037(2) Uani 1 1 d . . . . .
H432 H 0.2654 0.5974 0.0129 0.044 Uiso 1 1 calc R U . . .
C433 C 0.2968(3) 0.5721(3) -0.0097(2) 0.044(2) Uani 1 1 d . . . . .
H433 H 0.2864 0.5926 -0.0294 0.052 Uiso 1 1 calc R U . . .
C434 C 0.3249(3) 0.5379(3) -0.0057(2) 0.040(2) Uani 1 1 d . . . . .
H434 H 0.3334 0.5347 -0.0232 0.048 Uiso 1 1 calc R U . . .
N435 N 0.34014(18) 0.5096(3) 0.02194(16) 0.0310(15) Uani 1 1 d . . . . .
C436 C 0.3270(2) 0.5164(3) 0.04574(19) 0.0264(17) Uani 1 1 d . . . . .
C437 C 0.3444(2) 0.4851(3) 0.07687(18) 0.0224(16) Uani 1 1 d . . . . .
N438 N 0.36819(17) 0.4501(2) 0.07643(16) 0.0270(14) Uani 1 1 d . . . . .
C439 C 0.3850(2) 0.4231(3) 0.1044(2) 0.0336(19) Uani 1 1 d . . . . .
H439 H 0.4031 0.3990 0.1052 0.040 Uiso 1 1 calc R U . . .
C440 C 0.3769(2) 0.4290(3) 0.1323(2) 0.0345(19) Uani 1 1 d . . . . .
H440 H 0.3886 0.4090 0.1521 0.041 Uiso 1 1 calc R U . . .
C441 C 0.3510(2) 0.4651(3) 0.1300(2) 0.036(2) Uani 1 1 d . . . . .
H441 H 0.3443 0.4695 0.1485 0.043 Uiso 1 1 calc R U . . .
N442 N 0.33518(19) 0.4942(2) 0.10247(16) 0.0293(15) Uani 1 1 d . . . . .
O511 O 0.31982(16) 0.4138(2) 0.00621(14) 0.0366(14) Uani 1 1 d . . . . .
C512 C 0.3118(3) 0.3821(3) -0.0160(2) 0.037(2) Uani 1 1 d . . . . .
O513 O 0.33591(18) 0.3490(2) -0.01659(17) 0.0448(15) Uani 1 1 d . . . . .
H513 H 0.3563 0.3538 0.0001 0.067 Uiso 1 1 calc R U . . .
C514 C 0.2738(3) 0.3788(4) -0.0440(2) 0.046(2) Uani 1 1 d . . . . .
C515 C 0.2717(3) 0.3432(4) -0.0720(3) 0.057(3) Uani 1 1 d . . . . .
H51A H 0.2887 0.3544 -0.0818 0.085 Uiso 1 1 calc R U . . .
H51B H 0.2463 0.3427 -0.0898 0.085 Uiso 1 1 calc R U . . .
H51C H 0.2786 0.3092 -0.0627 0.085 Uiso 1 1 calc R U . . .
C516 C 0.2477(3) 0.3603(4) -0.0282(3) 0.051(3) Uani 1 1 d . . . . .
H51D H 0.2540 0.3256 -0.0203 0.076 Uiso 1 1 calc R U . . .
H51E H 0.2220 0.3617 -0.0452 0.076 Uiso 1 1 calc R U . . .
H51F H 0.2505 0.3819 -0.0089 0.076 Uiso 1 1 calc R U . . .
C517 C 0.2617(3) 0.4320(4) -0.0580(3) 0.060(3) Uani 1 1 d . . . . .
H51G H 0.2601 0.4533 -0.0402 0.090 Uiso 1 1 calc R U . . .
H51H H 0.2375 0.4305 -0.0774 0.090 Uiso 1 1 calc R U . . .
H51I H 0.2799 0.4462 -0.0655 0.090 Uiso 1 1 calc R U . . .
O521 O 0.42141(16) 0.4865(2) 0.05127(15) 0.0372(14) Uani 1 1 d . . . . .
C522 C 0.4542(2) 0.4729(3) 0.06004(19) 0.0308(19) Uani 1 1 d . . . . .
O523 O 0.46438(15) 0.4279(2) 0.06079(15) 0.0353(13) Uani 1 1 d . . . . .
C524 C 0.4838(3) 0.5135(3) 0.0679(2) 0.038(2) Uani 1 1 d . . . . .
C525 C 0.4869(3) 0.5205(4) 0.0337(2) 0.044(2) Uani 1 1 d . . . . .
H52A H 0.4958 0.4892 0.0277 0.065 Uiso 1 1 calc R U . . .
H52B H 0.5044 0.5477 0.0359 0.065 Uiso 1 1 calc R U . . .
H52C H 0.4626 0.5291 0.0160 0.065 Uiso 1 1 calc R U . . .
C526 C 0.5208(3) 0.4954(4) 0.0945(2) 0.049(3) Uani 1 1 d . . . . .
H52D H 0.5186 0.4889 0.1159 0.073 Uiso 1 1 calc R U . . .
H52E H 0.5397 0.5213 0.0981 0.073 Uiso 1 1 calc R U . . .
H52F H 0.5281 0.4643 0.0866 0.073 Uiso 1 1 calc R U . . .
C527 C 0.4715(3) 0.5627(4) 0.0781(3) 0.065(3) Uani 1 1 d . . . . .
H52G H 0.4479 0.5734 0.0601 0.097 Uiso 1 1 calc R U . . .
H52H H 0.4903 0.5886 0.0816 0.097 Uiso 1 1 calc R U . . .
H52I H 0.4684 0.5577 0.0993 0.097 Uiso 1 1 calc R U . . .
O531 O 0.37378(16) 0.4484(2) -0.01645(14) 0.0380(14) Uani 1 1 d . . . . .
C532 C 0.3956(2) 0.4274(3) -0.0270(2) 0.0308(18) Uani 1 1 d . . . . .
O533 O 0.42338(15) 0.4017(2) -0.00871(14) 0.0347(13) Uani 1 1 d . . . . .
C534 C 0.3892(2) 0.4366(3) -0.0641(2) 0.0309(18) Uani 1 1 d . . . . .
C535 C 0.3477(3) 0.4320(4) -0.0869(2) 0.049(2) Uani 1 1 d . . . . .
H53A H 0.3338 0.4557 -0.0793 0.074 Uiso 1 1 calc R U . . .
H53B H 0.3394 0.3976 -0.0858 0.074 Uiso 1 1 calc R U . . .
H53C H 0.3434 0.4398 -0.1105 0.074 Uiso 1 1 calc R U . . .
C536 C 0.4021(3) 0.4906(3) -0.0652(2) 0.041(2) Uani 1 1 d . . . . .
H53D H 0.4007 0.4977 -0.0879 0.061 Uiso 1 1 calc R U . . .
H53E H 0.4277 0.4945 -0.0484 0.061 Uiso 1 1 calc R U . . .
H53F H 0.3860 0.5141 -0.0601 0.061 Uiso 1 1 calc R U . . .
C537 C 0.4108(3) 0.3994(3) -0.0753(2) 0.040(2) Uani 1 1 d . . . . .
H53G H 0.4072 0.4070 -0.0986 0.060 Uiso 1 1 calc R U . . .
H53H H 0.4020 0.3652 -0.0743 0.060 Uiso 1 1 calc R U . . .
H53I H 0.4372 0.4018 -0.0601 0.060 Uiso 1 1 calc R U . . .
O541 O 0.42508(15) 0.3029(2) 0.00927(14) 0.0332(13) Uani 1 1 d . . . . .
C542 C 0.4275(2) 0.2573(3) 0.0161(2) 0.0339(19) Uani 1 1 d . . . . .
O543 O 0.44563(16) 0.2379(2) 0.04519(14) 0.0348(13) Uani 1 1 d . . . . .
C544 C 0.4087(3) 0.2209(4) -0.0137(2) 0.044(2) Uani 1 1 d . . . . .
C545 C 0.4035(3) 0.1697(4) -0.0016(3) 0.054(3) Uani 1 1 d . . . . .
H54A H 0.4277 0.1556 0.0131 0.081 Uiso 1 1 calc R U . . .
H54B H 0.3913 0.1475 -0.0212 0.081 Uiso 1 1 calc R U . . .
H54C H 0.3881 0.1726 0.0111 0.081 Uiso 1 1 calc R U . . .
C546 C 0.4356(3) 0.2165(5) -0.0309(3) 0.068(3) Uani 1 1 d . . . . .
H54D H 0.4371 0.2489 -0.0411 0.102 Uiso 1 1 calc R U . . .
H54E H 0.4266 0.1907 -0.0487 0.102 Uiso 1 1 calc R U . . .
H54F H 0.4602 0.2071 -0.0139 0.102 Uiso 1 1 calc R U . . .
C547 C 0.3721(3) 0.2433(5) -0.0383(3) 0.064(3) Uani 1 1 d . . . . .
H54G H 0.3543 0.2426 -0.0280 0.096 Uiso 1 1 calc R U . . .
H54H H 0.3625 0.2236 -0.0594 0.096 Uiso 1 1 calc R U . . .
H54I H 0.3761 0.2782 -0.0435 0.096 Uiso 1 1 calc R U . . .
O551 O 0.48974(16) 0.3598(2) 0.02941(15) 0.0383(14) Uani 1 1 d . . . . .
C552 C 0.5129(2) 0.3248(3) 0.0381(2) 0.036(2) Uani 1 1 d . . . . .
O553 O 0.51229(15) 0.2860(2) 0.05455(14) 0.0350(13) Uani 1 1 d . . . . .
C554 C 0.5441(3) 0.3295(4) 0.0260(2) 0.047(2) Uani 1 1 d . . . . .
C555 C 0.5720(3) 0.2866(5) 0.0409(3) 0.068(3) Uani 1 1 d . . . . .
H55A H 0.5803 0.2858 0.0656 0.102 Uiso 1 1 calc R U . . .
H55B H 0.5934 0.2922 0.0354 0.102 Uiso 1 1 calc R U . . .
H55C H 0.5602 0.2545 0.0311 0.102 Uiso 1 1 calc R U . . .
C556 C 0.5636(3) 0.3790(5) 0.0389(3) 0.062(3) Uani 1 1 d . . . . .
H55D H 0.5464 0.4068 0.0285 0.094 Uiso 1 1 calc R U . . .
H55E H 0.5848 0.3818 0.0329 0.094 Uiso 1 1 calc R U . . .
H55F H 0.5723 0.3806 0.0637 0.094 Uiso 1 1 calc R U . . .
C557 C 0.5259(3) 0.3272(5) -0.0134(3) 0.062(3) Uani 1 1 d . . . . .
H55G H 0.5171 0.2929 -0.0207 0.094 Uiso 1 1 calc R U . . .
H55H H 0.5441 0.3367 -0.0222 0.094 Uiso 1 1 calc R U . . .
H55I H 0.5049 0.3506 -0.0222 0.094 Uiso 1 1 calc R U . . .
O561 O 0.5107(8) 0.2019(6) 0.0858(8) 0.029(5) Uani 0.63 1 d D . P D 1
C562 C 0.5172(7) 0.1610(7) 0.1019(6) 0.043(2) Uani 0.63 1 d D . P D 1
O563 O 0.5071(11) 0.1506(10) 0.1253(7) 0.052(8) Uani 0.63 1 d D . P D 1
C564 C 0.5335(5) 0.1189(5) 0.0891(4) 0.047(3) Uani 0.63 1 d D . P D 1
C565 C 0.5046(7) 0.1028(9) 0.0558(6) 0.106(8) Uani 0.63 1 d D U P D 1
H56A H 0.4976 0.1314 0.0401 0.158 Uiso 0.63 1 calc R U P D 1
H56B H 0.4828 0.0908 0.0589 0.158 Uiso 0.63 1 calc R U P D 1
H56C H 0.5143 0.0757 0.0465 0.158 Uiso 0.63 1 calc R U P D 1
C566 C 0.5459(7) 0.0766(7) 0.1148(5) 0.075(5) Uani 0.63 1 d D U P D 1
H56D H 0.5568 0.0496 0.1064 0.112 Uiso 0.63 1 calc R U P D 1
H56E H 0.5245 0.0635 0.1180 0.112 Uiso 0.63 1 calc R U P D 1
H56F H 0.5644 0.0892 0.1364 0.112 Uiso 0.63 1 calc R U P D 1
C567 C 0.5690(6) 0.1394(7) 0.0857(6) 0.078(6) Uani 0.63 1 d D U P D 1
H56G H 0.5621 0.1672 0.0693 0.117 Uiso 0.63 1 calc R U P D 1
H56H H 0.5803 0.1124 0.0778 0.117 Uiso 0.63 1 calc R U P D 1
H56I H 0.5868 0.1516 0.1079 0.117 Uiso 0.63 1 calc R U P D 1
Y561 O 0.5192(18) 0.2033(11) 0.0891(16) 0.029(5) Uani 0.37 1 d D . P D 2
X562 C 0.5198(11) 0.1620(10) 0.1036(9) 0.043(2) Uani 0.37 1 d D . P D 2
Y563 O 0.516(2) 0.1577(18) 0.1311(14) 0.052(8) Uani 0.37 1 d D . P D 2
X564 C 0.5349(7) 0.1170(8) 0.0922(6) 0.047(3) Uani 0.37 1 d D . P D 2
X565 C 0.5064(9) 0.0769(13) 0.0832(11) 0.106(8) Uani 0.37 1 d D . P D 2
H56J H 0.4834 0.0888 0.0648 0.158 Uiso 0.37 1 calc R U P D 2
H56K H 0.5016 0.0687 0.1031 0.158 Uiso 0.37 1 calc R U P D 2
H56L H 0.5152 0.0469 0.0757 0.158 Uiso 0.37 1 calc R U P D 2
X566 C 0.5711(9) 0.1007(12) 0.1203(7) 0.075(5) Uani 0.37 1 d D . P D 2
H56M H 0.5807 0.0714 0.1129 0.112 Uiso 0.37 1 calc R U P D 2
H56N H 0.5670 0.0918 0.1405 0.112 Uiso 0.37 1 calc R U P D 2
H56O H 0.5890 0.1283 0.1259 0.112 Uiso 0.37 1 calc R U P D 2
X567 C 0.5433(10) 0.1333(12) 0.0611(8) 0.078(6) Uani 0.37 1 d D . P D 2
H56P H 0.5204 0.1450 0.0426 0.117 Uiso 0.37 1 calc R U P D 2
H56Q H 0.5530 0.1044 0.0533 0.117 Uiso 0.37 1 calc R U P D 2
H56R H 0.5616 0.1605 0.0680 0.117 Uiso 0.37 1 calc R U P D 2
O571 O 0.52981(15) 0.2948(2) 0.12249(14) 0.0332(13) Uani 1 1 d . . . . .
C572 C 0.5498(2) 0.2753(3) 0.1504(2) 0.0334(19) Uani 1 1 d . . . . .
O573 O 0.54061(16) 0.2407(2) 0.16487(15) 0.0394(15) Uani 1 1 d . . . . .
C574 C 0.5903(2) 0.2925(4) 0.1671(2) 0.045(2) Uani 1 1 d . . . . .
C575 C 0.5944(3) 0.3446(5) 0.1543(3) 0.073(4) Uani 1 1 d . . . . .
H57A H 0.5794 0.3688 0.1603 0.109 Uiso 1 1 calc R U . . .
H57B H 0.5859 0.3437 0.1296 0.109 Uiso 1 1 calc R U . . .
H57C H 0.6205 0.3549 0.1649 0.109 Uiso 1 1 calc R U . . .
C576 C 0.6118(3) 0.2533(5) 0.1565(3) 0.068(3) Uani 1 1 d . . . . .
H57D H 0.6382 0.2619 0.1665 0.102 Uiso 1 1 calc R U . . .
H57E H 0.6025 0.2530 0.1316 0.102 Uiso 1 1 calc R U . . .
H57F H 0.6083 0.2200 0.1644 0.102 Uiso 1 1 calc R U . . .
C577 C 0.6057(3) 0.2934(5) 0.2053(2) 0.066(3) Uani 1 1 d . . . . .
H57G H 0.5997 0.2617 0.2135 0.100 Uiso 1 1 calc R U . . .
H57H H 0.5948 0.3215 0.2126 0.100 Uiso 1 1 calc R U . . .
H57I H 0.6327 0.2975 0.2148 0.100 Uiso 1 1 calc R U . . .
O581 O 0.5289(5) 0.1625(6) 0.1969(2) 0.044(5) Uani 0.63 1 d D . P D 1
C582 C 0.5324(4) 0.1574(6) 0.2274(3) 0.038(5) Uani 0.63 1 d D . P D 1
O583 O 0.5106(13) 0.172(2) 0.2385(6) 0.036(5) Uani 0.63 1 d D . P D 1
C584 C 0.5696(4) 0.1375(5) 0.2528(3) 0.036(3) Uani 0.63 1 d D . P D 1
C585 C 0.5843(10) 0.0977(19) 0.2364(7) 0.059(3) Uani 0.63 1 d D . P D 1
H58A H 0.6081 0.0852 0.2531 0.089 Uiso 0.63 1 calc R U P D 1
H58B H 0.5876 0.1125 0.2171 0.089 Uiso 0.63 1 calc R U P D 1
H58C H 0.5666 0.0699 0.2284 0.089 Uiso 0.63 1 calc R U P D 1
C586 C 0.5661(4) 0.1182(6) 0.2847(3) 0.037(4) Uani 0.63 1 d D . P D 1
H58D H 0.5901 0.1054 0.3008 0.056 Uiso 0.63 1 calc R U P D 1
H58E H 0.5478 0.0910 0.2784 0.056 Uiso 0.63 1 calc R U P D 1
H58F H 0.5581 0.1457 0.2952 0.056 Uiso 0.63 1 calc R U P D 1
C587 C 0.5961(4) 0.1833(6) 0.2635(4) 0.053(4) Uani 0.63 1 d D . P D 1
H58G H 0.6206 0.1726 0.2801 0.080 Uiso 0.63 1 calc R U P D 1
H58H H 0.5862 0.2090 0.2738 0.080 Uiso 0.63 1 calc R U P D 1
H58I H 0.5983 0.1974 0.2435 0.080 Uiso 0.63 1 calc R U P D 1
Y581 O 0.5181(11) 0.1515(11) 0.1866(5) 0.044(5) Uani 0.37 1 d D . P D 2
X582 C 0.5228(9) 0.1463(10) 0.2174(6) 0.038(5) Uani 0.37 1 d D . P D 2
Y583 O 0.507(2) 0.170(4) 0.2313(12) 0.036(5) Uani 0.37 1 d D . P D 2
X584 C 0.5466(5) 0.1020(7) 0.2367(5) 0.036(3) Uani 0.37 1 d D . P D 2
X585 C 0.5825(14) 0.101(3) 0.2320(12) 0.059(3) Uani 0.37 1 d D . P D 2
H58J H 0.5976 0.0723 0.2447 0.089 Uiso 0.37 1 calc R U P D 2
H58K H 0.5961 0.1322 0.2406 0.089 Uiso 0.37 1 calc R U P D 2
H58L H 0.5769 0.0971 0.2079 0.089 Uiso 0.37 1 calc R U P D 2
X586 C 0.5532(8) 0.1042(10) 0.2741(4) 0.037(4) Uani 0.37 1 d D . P D 2
H58M H 0.5685 0.0756 0.2863 0.056 Uiso 0.37 1 calc R U P D 2
H58N H 0.5294 0.1030 0.2759 0.056 Uiso 0.37 1 calc R U P D 2
H58O H 0.5660 0.1357 0.2842 0.056 Uiso 0.37 1 calc R U P D 2
X587 C 0.5233(7) 0.0543(8) 0.2208(6) 0.053(4) Uani 0.37 1 d D . P D 2
H58P H 0.5371 0.0243 0.2323 0.080 Uiso 0.37 1 calc R U P D 2
H58Q H 0.5181 0.0527 0.1966 0.080 Uiso 0.37 1 calc R U P D 2
H58R H 0.4999 0.0559 0.2233 0.080 Uiso 0.37 1 calc R U P D 2
O591 O 0.4513(2) 0.1585(2) 0.14197(18) 0.0548(19) Uani 1 1 d . . . . .
C592 C 0.4295(3) 0.1455(3) 0.1555(3) 0.048(2) Uani 1 1 d . . . . .
O593 O 0.43284(18) 0.1586(2) 0.18368(16) 0.0435(16) Uani 1 1 d . . . . .
C594 C 0.3986(3) 0.1080(4) 0.1345(3) 0.063(3) Uani 1 1 d . . . . .
C595 C 0.4125(5) 0.0574(5) 0.1475(4) 0.103(5) Uani 1 1 d . U . . .
H59A H 0.3955 0.0320 0.1328 0.154 Uiso 1 1 calc R U . . .
H59B H 0.4140 0.0538 0.1706 0.154 Uiso 1 1 calc R U . . .
H59C H 0.4371 0.0528 0.1479 0.154 Uiso 1 1 calc R U . . .
C596 C 0.3895(4) 0.1129(4) 0.0971(3) 0.078(4) Uani 1 1 d . U . . .
H59D H 0.4116 0.1055 0.0932 0.116 Uiso 1 1 calc R U . . .
H59E H 0.3811 0.1472 0.0896 0.116 Uiso 1 1 calc R U . . .
H59F H 0.3698 0.0890 0.0842 0.116 Uiso 1 1 calc R U . . .
C597 C 0.3638(4) 0.1194(5) 0.1426(4) 0.084(4) Uani 1 1 d . U . . .
H59G H 0.3570 0.1549 0.1381 0.126 Uiso 1 1 calc R U . . .
H59H H 0.3700 0.1119 0.1666 0.126 Uiso 1 1 calc R U . . .
H59I H 0.3429 0.0984 0.1282 0.126 Uiso 1 1 calc R U . . .
O601 O 0.46718(15) 0.35562(19) 0.14633(13) 0.0304(12) Uani 1 1 d . . . . .
C602 C 0.4944(2) 0.3666(3) 0.1741(2) 0.0294(18) Uani 1 1 d . . . . .
O603 O 0.51535(16) 0.3355(2) 0.19446(15) 0.0343(13) Uani 1 1 d . . . . .
C604 C 0.5017(2) 0.4226(3) 0.1838(2) 0.0338(19) Uani 1 1 d . . . . .
C605 C 0.5416(3) 0.4346(4) 0.1902(3) 0.073(4) Uani 1 1 d . . . . .
H60A H 0.5432 0.4406 0.1684 0.110 Uiso 1 1 calc R U . . .
H60B H 0.5576 0.4062 0.2018 0.110 Uiso 1 1 calc R U . . .
H60C H 0.5497 0.4648 0.2043 0.110 Uiso 1 1 calc R U . . .
C606 C 0.4754(3) 0.4572(3) 0.1562(2) 0.044(2) Uani 1 1 d . . . . .
H60D H 0.4499 0.4510 0.1533 0.065 Uiso 1 1 calc R U . . .
H60E H 0.4774 0.4505 0.1347 0.065 Uiso 1 1 calc R U . . .
H60F H 0.4820 0.4923 0.1628 0.065 Uiso 1 1 calc R U . . .
C607 C 0.4957(4) 0.4294(4) 0.2161(3) 0.080(4) Uani 1 1 d . . . . .
H60G H 0.4965 0.4653 0.2215 0.119 Uiso 1 1 calc R U . . .
H60H H 0.5153 0.4118 0.2349 0.119 Uiso 1 1 calc R U . . .
H60I H 0.4716 0.4155 0.2128 0.119 Uiso 1 1 calc R U . . .
O611 O 0.39403(15) 0.3127(2) 0.09577(14) 0.0333(13) Uani 1 1 d . . . . .
C612 C 0.3754(3) 0.2739(3) 0.0966(2) 0.038(2) Uani 1 1 d . . . . .
O613 O 0.39009(17) 0.2414(2) 0.11892(16) 0.0420(15) Uani 1 1 d . . . . .
C614 C 0.3363(3) 0.2691(4) 0.0696(3) 0.045(2) Uani 1 1 d . . . . .
C615 C 0.3161(3) 0.3186(4) 0.0638(3) 0.056(3) Uani 1 1 d . . . . .
H61A H 0.3160 0.3305 0.0852 0.084 Uiso 1 1 calc R U . . .
H61B H 0.2906 0.3142 0.0469 0.084 Uiso 1 1 calc R U . . .
H61C H 0.3287 0.3434 0.0554 0.084 Uiso 1 1 calc R U . . .
C616 C 0.3141(3) 0.2298(5) 0.0794(3) 0.073(4) Uani 1 1 d . . . . .
H61D H 0.3143 0.2384 0.1015 0.109 Uiso 1 1 calc R U . . .
H61E H 0.3254 0.1965 0.0808 0.109 Uiso 1 1 calc R U . . .
H61F H 0.2885 0.2292 0.0621 0.109 Uiso 1 1 calc R U . . .
C617 C 0.3403(3) 0.2514(4) 0.0375(3) 0.059(3) Uani 1 1 d . . . . .
H61G H 0.3167 0.2557 0.0176 0.089 Uiso 1 1 calc R U . . .
H61H H 0.3474 0.2158 0.0398 0.089 Uiso 1 1 calc R U . . .
H61I H 0.3595 0.2714 0.0344 0.089 Uiso 1 1 calc R U . . .
O621 O 0.41152(18) 0.3212(2) 0.17032(15) 0.0392(15) Uani 1 1 d . . . . .
C622 C 0.4032(2) 0.2968(3) 0.1911(2) 0.0324(19) Uani 1 1 d D . . . .
O623 O 0.41767(16) 0.2574(2) 0.20491(16) 0.0440(16) Uani 1 1 d . . . . .
C624 C 0.3752(3) 0.3201(3) 0.2024(2) 0.057(3) Uani 1 1 d D U . . .
C625 C 0.3922(3) 0.3683(4) 0.2212(3) 0.078(4) Uani 1 1 d D U . . .
H62A H 0.3915 0.3942 0.2049 0.118 Uiso 1 1 calc R U . . .
H62B H 0.4179 0.3619 0.2371 0.118 Uiso 1 1 calc R U . . .
H62C H 0.3781 0.3797 0.2339 0.118 Uiso 1 1 calc R U . . .
C626 C 0.3404(3) 0.3326(5) 0.1723(3) 0.074(4) Uani 1 1 d D U . . .
H62D H 0.3297 0.3018 0.1595 0.110 Uiso 1 1 calc R U . . .
H62E H 0.3459 0.3564 0.1577 0.110 Uiso 1 1 calc R U . . .
H62F H 0.3227 0.3479 0.1800 0.110 Uiso 1 1 calc R U . . .
C627 C 0.3681(3) 0.2863(5) 0.2268(3) 0.096(5) Uani 1 1 d D U . . .
H62G H 0.3532 0.3042 0.2365 0.144 Uiso 1 1 calc R U . . .
H62H H 0.3918 0.2764 0.2450 0.144 Uiso 1 1 calc R U . . .
H62I H 0.3548 0.2562 0.2148 0.144 Uiso 1 1 calc R U . . .
N631 N 0.44691(19) 0.1864(2) 0.25418(17) 0.0316(15) Uani 1 1 d . . . . .
C632 C 0.4208(2) 0.1522(3) 0.2509(2) 0.041(2) Uani 1 1 d . . . . .
H632 H 0.4087 0.1349 0.2300 0.049 Uiso 1 1 calc R U . . .
C633 C 0.4111(3) 0.1416(3) 0.2775(2) 0.042(2) Uani 1 1 d . . . . .
H633 H 0.3935 0.1164 0.2756 0.050 Uiso 1 1 calc R U . . .
C634 C 0.4284(2) 0.1696(4) 0.3069(2) 0.042(2) Uani 1 1 d . . . . .
H634 H 0.4220 0.1635 0.3255 0.050 Uiso 1 1 calc R U . . .
N635 N 0.4535(2) 0.2045(3) 0.31016(18) 0.0348(16) Uani 1 1 d . . . . .
C636 C 0.4619(2) 0.2109(3) 0.2833(2) 0.0332(19) Uani 1 1 d . . . . .
C637 C 0.4905(2) 0.2489(3) 0.2876(2) 0.0288(17) Uani 1 1 d . . . . .
N638 N 0.50878(19) 0.2671(3) 0.31840(17) 0.0320(15) Uani 1 1 d . . . . .
C639 C 0.5346(2) 0.3029(3) 0.3224(2) 0.037(2) Uani 1 1 d . . . . .
H639 H 0.5476 0.3178 0.3441 0.044 Uiso 1 1 calc R U . . .
C640 C 0.5422(2) 0.3180(3) 0.2957(2) 0.038(2) Uani 1 1 d . . . . .
H640 H 0.5610 0.3420 0.2987 0.045 Uiso 1 1 calc R U . . .
C641 C 0.5215(3) 0.2968(3) 0.2642(2) 0.038(2) Uani 1 1 d . . . . .
H641 H 0.5261 0.3073 0.2453 0.046 Uiso 1 1 calc R U . . .
N642 N 0.49509(19) 0.2620(2) 0.25942(17) 0.0304(15) Uani 1 1 d . . . . .
O711 O 0.51843(18) 0.1672(2) 0.35819(15) 0.0398(14) Uani 1 1 d . . . . .
C712 C 0.5358(3) 0.1452(4) 0.3850(2) 0.044(2) Uani 1 1 d . . . . .
O713 O 0.55136(19) 0.1688(2) 0.41412(16) 0.0472(16) Uani 1 1 d . . . . .
H713 H 0.5476 0.1999 0.4110 0.071 Uiso 1 1 calc R U . . .
C714 C 0.5401(3) 0.0890(4) 0.3867(3) 0.057(3) Uani 1 1 d . . . . .
C715 C 0.5569(5) 0.0694(5) 0.4227(3) 0.099(5) Uani 1 1 d . U . . .
H71A H 0.5830 0.0790 0.4337 0.148 Uiso 1 1 calc R U . . .
H71B H 0.5548 0.0327 0.4225 0.148 Uiso 1 1 calc R U . . .
H71C H 0.5436 0.0839 0.4354 0.148 Uiso 1 1 calc R U . . .
C716 C 0.5020(4) 0.0650(5) 0.3679(4) 0.101(5) Uani 1 1 d . U . . .
H71D H 0.4847 0.0793 0.3764 0.152 Uiso 1 1 calc R U . . .
H71E H 0.5039 0.0286 0.3718 0.152 Uiso 1 1 calc R U . . .
H71F H 0.4931 0.0717 0.3435 0.152 Uiso 1 1 calc R U . . .
C717 C 0.5646(5) 0.0751(5) 0.3692(4) 0.102(5) Uani 1 1 d . U . . .
H71G H 0.5533 0.0870 0.3456 0.152 Uiso 1 1 calc R U . . .
H71H H 0.5674 0.0385 0.3694 0.152 Uiso 1 1 calc R U . . .
H71I H 0.5889 0.0908 0.3811 0.152 Uiso 1 1 calc R U . . .
O721 O 0.45800(17) 0.2992(2) 0.34771(15) 0.0425(15) Uani 1 1 d . . . . .
C722 C 0.4610(2) 0.3366(3) 0.3663(2) 0.036(2) Uani 1 1 d . . . . .
O723 O 0.48988(16) 0.3473(2) 0.39290(16) 0.0391(14) Uani 1 1 d . . . . .
C724 C 0.4274(3) 0.3711(4) 0.3586(3) 0.050(2) Uani 1 1 d . . . . .
C725 C 0.4007(3) 0.3700(4) 0.3214(3) 0.069(3) Uani 1 1 d . . . . .
H72A H 0.3950 0.3350 0.3139 0.103 Uiso 1 1 calc R U . . .
H72B H 0.4121 0.3867 0.3079 0.103 Uiso 1 1 calc R U . . .
H72C H 0.3779 0.3876 0.3184 0.103 Uiso 1 1 calc R U . . .
C726 C 0.4388(3) 0.4250(4) 0.3695(3) 0.061(3) Uani 1 1 d . . . . .
H72D H 0.4511 0.4391 0.3559 0.092 Uiso 1 1 calc R U . . .
H72E H 0.4559 0.4256 0.3936 0.092 Uiso 1 1 calc R U . . .
H72F H 0.4168 0.4450 0.3660 0.092 Uiso 1 1 calc R U . . .
C727 C 0.4088(3) 0.3497(5) 0.3802(3) 0.067(3) Uani 1 1 d . . . . .
H72G H 0.3865 0.3692 0.3765 0.100 Uiso 1 1 calc R U . . .
H72H H 0.4260 0.3515 0.4043 0.100 Uiso 1 1 calc R U . . .
H72I H 0.4020 0.3145 0.3739 0.100 Uiso 1 1 calc R U . . .
O731 O 0.46911(18) 0.2054(2) 0.38514(15) 0.0451(16) Uani 1 1 d . . . . .
C732 C 0.4717(3) 0.2207(3) 0.4135(2) 0.041(2) Uani 1 1 d . . . . .
O733 O 0.48930(18) 0.2590(2) 0.42914(16) 0.0435(15) Uani 1 1 d . . . . .
C734 C 0.4507(3) 0.1906(4) 0.4308(3) 0.056(3) Uani 1 1 d . . . . .
C735 C 0.4625(4) 0.1342(5) 0.4313(4) 0.081(4) Uani 1 1 d . . . . .
H73A H 0.4488 0.1133 0.4409 0.122 Uiso 1 1 calc R U . . .
H73B H 0.4891 0.1309 0.4452 0.122 Uiso 1 1 calc R U . . .
H73C H 0.4568 0.1232 0.4080 0.122 Uiso 1 1 calc R U . . .
C736 C 0.4621(5) 0.2084(6) 0.4657(4) 0.104(5) Uani 1 1 d . U . . .
H73D H 0.4554 0.2439 0.4655 0.157 Uiso 1 1 calc R U . . .
H73E H 0.4889 0.2045 0.4782 0.157 Uiso 1 1 calc R U . . .
H73F H 0.4495 0.1886 0.4769 0.157 Uiso 1 1 calc R U . . .
C737 C 0.4099(3) 0.1969(5) 0.4093(4) 0.076(4) Uani 1 1 d . . . . .
H73G H 0.3958 0.1818 0.4209 0.114 Uiso 1 1 calc R U . . .
H73H H 0.4034 0.1803 0.3874 0.114 Uiso 1 1 calc R U . . .
H73I H 0.4040 0.2328 0.4056 0.114 Uiso 1 1 calc R U . . .
O741 O 0.56328(18) 0.2668(2) 0.46633(15) 0.0392(14) Uani 1 1 d . . . . .
C742 C 0.5975(3) 0.2707(3) 0.4863(2) 0.038(2) Uani 1 1 d . . . . .
O743 O 0.61779(16) 0.3071(2) 0.48657(15) 0.0367(14) Uani 1 1 d . . . . .
C744 C 0.6142(3) 0.2297(4) 0.5132(2) 0.047(2) Uani 1 1 d . . . . .
C745 C 0.6020(4) 0.2436(5) 0.5414(3) 0.078(4) Uani 1 1 d . . . . .
H74A H 0.6134 0.2204 0.5606 0.118 Uiso 1 1 calc R U . . .
H74B H 0.5750 0.2413 0.5327 0.118 Uiso 1 1 calc R U . . .
H74C H 0.6098 0.2781 0.5491 0.118 Uiso 1 1 calc R U . . .
C746 C 0.5987(4) 0.1787(4) 0.4986(3) 0.075(4) Uani 1 1 d . . . . .
H74D H 0.6075 0.1693 0.4813 0.113 Uiso 1 1 calc R U . . .
H74E H 0.5716 0.1802 0.4884 0.113 Uiso 1 1 calc R U . . .
H74F H 0.6071 0.1535 0.5169 0.113 Uiso 1 1 calc R U . . .
C747 C 0.6563(3) 0.2307(5) 0.5273(3) 0.072(4) Uani 1 1 d . . . . .
H74G H 0.6641 0.2246 0.5089 0.108 Uiso 1 1 calc R U . . .
H74H H 0.6665 0.2045 0.5447 0.108 Uiso 1 1 calc R U . . .
H74I H 0.6653 0.2637 0.5375 0.108 Uiso 1 1 calc R U . . .
O751 O 0.51538(17) 0.3462(2) 0.46114(17) 0.0430(15) Uani 1 1 d . . . . .
C752 C 0.5359(2) 0.3715(3) 0.4860(2) 0.0337(19) Uani 1 1 d . . . . .
O753 O 0.57024(16) 0.3793(2) 0.49491(14) 0.0366(14) Uani 1 1 d . . . . .
C754 C 0.5181(3) 0.3945(3) 0.5080(2) 0.038(2) Uani 1 1 d . . . . .
C755 C 0.4849(3) 0.4250(4) 0.4843(3) 0.059(3) Uani 1 1 d . . . . .
H75A H 0.4721 0.4397 0.4973 0.089 Uiso 1 1 calc R U . . .
H75B H 0.4679 0.4030 0.4665 0.089 Uiso 1 1 calc R U . . .
H75C H 0.4935 0.4520 0.4738 0.089 Uiso 1 1 calc R U . . .
C756 C 0.5047(3) 0.3510(4) 0.5228(3) 0.057(3) Uani 1 1 d . . . . .
H75D H 0.5260 0.3336 0.5399 0.085 Uiso 1 1 calc R U . . .
H75E H 0.4905 0.3274 0.5046 0.085 Uiso 1 1 calc R U . . .
H75F H 0.4888 0.3638 0.5334 0.085 Uiso 1 1 calc R U . . .
C757 C 0.5453(3) 0.4270(4) 0.5358(3) 0.053(3) Uani 1 1 d . . . . .
H75G H 0.5671 0.4071 0.5496 0.079 Uiso 1 1 calc R U . . .
H75H H 0.5336 0.4398 0.5503 0.079 Uiso 1 1 calc R U . . .
H75I H 0.5528 0.4554 0.5256 0.079 Uiso 1 1 calc R U . . .
O761 O 0.64167(17) 0.3977(2) 0.51564(15) 0.0430(15) Uani 1 1 d . . . . .
C762 C 0.6759(3) 0.4045(4) 0.5278(2) 0.049(2) Uani 1 1 d . . . . .
O763 O 0.69475(18) 0.4157(3) 0.51108(16) 0.0560(19) Uani 1 1 d . . . . .
C764 C 0.6976(3) 0.4017(6) 0.5662(3) 0.071(4) Uani 1 1 d . . . . .
C765 C 0.6747(3) 0.3818(5) 0.5838(3) 0.074(4) Uani 1 1 d . U . . .
H76A H 0.6908 0.3740 0.6075 0.112 Uiso 1 1 calc R U . . .
H76B H 0.6617 0.3513 0.5723 0.112 Uiso 1 1 calc R U . . .
H76C H 0.6565 0.4073 0.5831 0.112 Uiso 1 1 calc R U . . .
C766 C 0.7131(5) 0.4514(7) 0.5789(4) 0.117(6) Uani 1 1 d . U . . .
H76D H 0.7249 0.4509 0.6037 0.176 Uiso 1 1 calc R U . . .
H76E H 0.6932 0.4765 0.5712 0.176 Uiso 1 1 calc R U . . .
H76F H 0.7315 0.4601 0.5701 0.176 Uiso 1 1 calc R U . . .
C767 C 0.7303(4) 0.3644(7) 0.5739(4) 0.119(6) Uani 1 1 d . U . . .
H76G H 0.7494 0.3803 0.5683 0.179 Uiso 1 1 calc R U . . .
H76H H 0.7213 0.3339 0.5601 0.179 Uiso 1 1 calc R U . . .
H76I H 0.7410 0.3555 0.5980 0.179 Uiso 1 1 calc R U . . .
O771 O 0.58902(16) 0.4473(2) 0.45759(14) 0.0350(13) Uani 1 1 d . . . . .
C772 C 0.6098(3) 0.4853(3) 0.4612(2) 0.040(2) Uani 1 1 d . . . . .
O773 O 0.64326(17) 0.4830(2) 0.46534(16) 0.0427(15) Uani 1 1 d . . . . .
C774 C 0.5944(3) 0.5365(3) 0.4633(3) 0.048(3) Uani 1 1 d . . . . .
C775 C 0.6080(3) 0.5480(4) 0.5015(3) 0.062(3) Uani 1 1 d . . . . .
H77A H 0.6013 0.5201 0.5127 0.093 Uiso 1 1 calc R U . . .
H77B H 0.5963 0.5791 0.5044 0.093 Uiso 1 1 calc R U . . .
H77C H 0.6349 0.5522 0.5116 0.093 Uiso 1 1 calc R U . . .
C776 C 0.6088(4) 0.5764(4) 0.4466(3) 0.076(4) Uani 1 1 d . . . . .
H77D H 0.6359 0.5782 0.4584 0.114 Uiso 1 1 calc R U . . .
H77E H 0.5981 0.6091 0.4479 0.114 Uiso 1 1 calc R U . . .
H77F H 0.6018 0.5675 0.4227 0.114 Uiso 1 1 calc R U . . .
C777 C 0.5525(3) 0.5359(4) 0.4470(3) 0.063(3) Uani 1 1 d . . . . .
H77G H 0.5438 0.5301 0.4225 0.095 Uiso 1 1 calc R U . . .
H77H H 0.5431 0.5684 0.4508 0.095 Uiso 1 1 calc R U . . .
H77I H 0.5434 0.5090 0.4570 0.095 Uiso 1 1 calc R U . . .
O781 O 0.7161(5) 0.4779(4) 0.4756(5) 0.040(3) Uani 0.62 1 d D . P E 1
C782 C 0.7274(10) 0.5117(9) 0.4617(5) 0.060(8) Uani 0.62 1 d D . P E 1
O783 O 0.7143(4) 0.5204(6) 0.4298(3) 0.037(4) Uani 0.62 1 d D U P E 1
C784 C 0.7578(6) 0.5486(7) 0.4859(5) 0.078(6) Uani 0.62 1 d D . P E 1
C785 C 0.7839(6) 0.5218(9) 0.5170(6) 0.103(7) Uani 0.62 1 d D U P E 1
H78A H 0.7699 0.4991 0.5252 0.154 Uiso 0.62 1 calc R U P E 1
H78B H 0.7972 0.5464 0.5347 0.154 Uiso 0.62 1 calc R U P E 1
H78C H 0.8016 0.5023 0.5115 0.154 Uiso 0.62 1 calc R U P E 1
C786 C 0.7403(9) 0.5831(13) 0.5018(10) 0.135(10) Uani 0.62 1 d D U P E 1
H78D H 0.7278 0.5634 0.5132 0.202 Uiso 0.62 1 calc R U P E 1
H78E H 0.7221 0.6043 0.4842 0.202 Uiso 0.62 1 calc R U P E 1
H78F H 0.7593 0.6044 0.5185 0.202 Uiso 0.62 1 calc R U P E 1
C787 C 0.7819(8) 0.5640(12) 0.4713(9) 0.135(11) Uani 0.62 1 d D U P E 1
H78G H 0.7678 0.5817 0.4500 0.202 Uiso 0.62 1 calc R U P E 1
H78H H 0.7939 0.5344 0.4668 0.202 Uiso 0.62 1 calc R U P E 1
H78I H 0.8008 0.5865 0.4871 0.202 Uiso 0.62 1 calc R U P E 1
Y781 O 0.7113(10) 0.4946(8) 0.4774(8) 0.040(3) Uani 0.38 1 d D . P E 2
X782 C 0.7207(17) 0.5244(14) 0.4596(8) 0.060(8) Uani 0.38 1 d D . P E 2
Y783 O 0.7228(7) 0.5117(10) 0.4319(6) 0.048(8) Uani 0.38 1 d D U P E 2
X784 C 0.7351(8) 0.5778(9) 0.4746(6) 0.078(6) Uani 0.38 1 d D . P E 2
X785 C 0.7127(9) 0.6183(12) 0.4510(9) 0.103(7) Uani 0.38 1 d D U P E 2
H78J H 0.6881 0.6196 0.4510 0.154 Uiso 0.38 1 calc R U P E 2
H78K H 0.7103 0.6110 0.4279 0.154 Uiso 0.38 1 calc R U P E 2
H78L H 0.7251 0.6508 0.4584 0.154 Uiso 0.38 1 calc R U P E 2
X786 C 0.7249(15) 0.587(2) 0.5035(12) 0.135(10) Uani 0.38 1 d D U P E 2
H78M H 0.7374 0.5619 0.5214 0.202 Uiso 0.38 1 calc R U P E 2
H78N H 0.6980 0.5833 0.4957 0.202 Uiso 0.38 1 calc R U P E 2
H78O H 0.7326 0.6206 0.5125 0.202 Uiso 0.38 1 calc R U P E 2
X787 C 0.7702(11) 0.5875(18) 0.4753(14) 0.135(11) Uani 0.38 1 d D U P E 2
H78P H 0.7878 0.5623 0.4894 0.202 Uiso 0.38 1 calc R U P E 2
H78Q H 0.7784 0.6211 0.4848 0.202 Uiso 0.38 1 calc R U P E 2
H78R H 0.7687 0.5860 0.4521 0.202 Uiso 0.38 1 calc R U P E 2
O791 O 0.71095(17) 0.3798(3) 0.46150(16) 0.0474(17) Uani 1 1 d . . . . .
C792 C 0.7317(2) 0.3778(4) 0.4453(2) 0.042(2) Uani 1 1 d . . . . .
O793 O 0.73305(18) 0.4099(3) 0.42556(17) 0.0503(17) Uani 1 1 d . . . . .
C794 C 0.7585(3) 0.3329(4) 0.4525(3) 0.060(3) Uani 1 1 d . . . . .
C795 C 0.7570(4) 0.3130(5) 0.4187(3) 0.076(4) Uani 1 1 d . U . . .
H79A H 0.7735 0.2839 0.4230 0.114 Uiso 1 1 calc R U . . .
H79B H 0.7650 0.3395 0.4075 0.114 Uiso 1 1 calc R U . . .
H79C H 0.7316 0.3029 0.4041 0.114 Uiso 1 1 calc R U . . .
C796 C 0.7965(3) 0.3530(5) 0.4750(4) 0.078(4) Uani 1 1 d . U . . .
H79D H 0.7959 0.3682 0.4954 0.117 Uiso 1 1 calc R U . . .
H79E H 0.8038 0.3786 0.4626 0.117 Uiso 1 1 calc R U . . .
H79F H 0.8145 0.3254 0.4816 0.117 Uiso 1 1 calc R U . . .
C797 C 0.7471(3) 0.2926(4) 0.4715(3) 0.059(3) Uani 1 1 d . U . . .
H79G H 0.7211 0.2837 0.4584 0.088 Uiso 1 1 calc R U . . .
H79H H 0.7503 0.3057 0.4938 0.088 Uiso 1 1 calc R U . . .
H79I H 0.7626 0.2627 0.4746 0.088 Uiso 1 1 calc R U . . .
O801 O 0.57356(15) 0.4074(2) 0.37669(14) 0.0322(13) Uani 1 1 d . . . . .
C802 C 0.5677(2) 0.4536(3) 0.3689(2) 0.0317(19) Uani 1 1 d . . . . .
O803 O 0.59034(16) 0.4880(2) 0.38357(15) 0.0358(13) Uani 1 1 d . . . . .
C804 C 0.5309(2) 0.4688(3) 0.3397(2) 0.0351(19) Uani 1 1 d . . . . .
C805 C 0.5404(3) 0.4906(4) 0.3115(3) 0.059(3) Uani 1 1 d . . . . .
H80A H 0.5519 0.4645 0.3031 0.089 Uiso 1 1 calc R U . . .
H80B H 0.5576 0.5188 0.3206 0.089 Uiso 1 1 calc R U . . .
H80C H 0.5176 0.5025 0.2929 0.089 Uiso 1 1 calc R U . . .
C806 C 0.5055(3) 0.4241(4) 0.3258(3) 0.050(3) Uani 1 1 d . . . . .
H80D H 0.5034 0.4058 0.3446 0.075 Uiso 1 1 calc R U . . .
H80E H 0.5157 0.4018 0.3138 0.075 Uiso 1 1 calc R U . . .
H80F H 0.4810 0.4359 0.3101 0.075 Uiso 1 1 calc R U . . .
C807 C 0.5120(3) 0.5091(4) 0.3518(3) 0.053(3) Uani 1 1 d . . . . .
H80G H 0.4897 0.5207 0.3326 0.079 Uiso 1 1 calc R U . . .
H80H H 0.5289 0.5374 0.3613 0.079 Uiso 1 1 calc R U . . .
H80I H 0.5051 0.4950 0.3693 0.079 Uiso 1 1 calc R U . . .
O811 O 0.60303(16) 0.3008(2) 0.38886(15) 0.0371(14) Uani 1 1 d . . . . .
C812 C 0.6351(3) 0.2823(3) 0.3957(2) 0.038(2) Uani 1 1 d . . . . .
O813 O 0.66286(17) 0.3116(2) 0.40486(17) 0.0442(15) Uani 1 1 d . . . . .
C814 C 0.6398(3) 0.2260(3) 0.3932(2) 0.042(2) Uani 1 1 d . . . . .
C815 C 0.6410(3) 0.2037(4) 0.4263(3) 0.053(3) Uani 1 1 d . . . . .
H81A H 0.6605 0.2203 0.4457 0.079 Uiso 1 1 calc R U . . .
H81B H 0.6463 0.1676 0.4270 0.079 Uiso 1 1 calc R U . . .
H81C H 0.6171 0.2088 0.4273 0.079 Uiso 1 1 calc R U . . .
C816 C 0.6067(3) 0.2052(4) 0.3625(3) 0.052(3) Uani 1 1 d . . . . .
H81D H 0.5837 0.2136 0.3647 0.077 Uiso 1 1 calc R U . . .
H81E H 0.6090 0.1686 0.3616 0.077 Uiso 1 1 calc R U . . .
H81F H 0.6062 0.2203 0.3417 0.077 Uiso 1 1 calc R U . . .
C817 C 0.6754(3) 0.2136(4) 0.3895(3) 0.051(3) Uani 1 1 d . . . . .
H81G H 0.6748 0.2292 0.3688 0.077 Uiso 1 1 calc R U . . .
H81H H 0.6777 0.1770 0.3882 0.077 Uiso 1 1 calc R U . . .
H81I H 0.6967 0.2265 0.4093 0.077 Uiso 1 1 calc R U . . .
O821 O 0.62365(16) 0.3763(3) 0.34625(14) 0.0418(15) Uani 1 1 d . . . . .
C822 C 0.6500(2) 0.3872(3) 0.3383(2) 0.039(2) Uani 1 1 d . . . . .
O823 O 0.67662(19) 0.4150(3) 0.35555(17) 0.0497(17) Uani 1 1 d . . . . .
C824 C 0.6499(3) 0.3660(4) 0.3057(2) 0.045(2) Uani 1 1 d . . . . .
C825 C 0.6199(3) 0.3947(4) 0.2764(2) 0.056(3) Uani 1 1 d . . . . .
H82A H 0.5961 0.3913 0.2782 0.084 Uiso 1 1 calc R U . . .
H82B H 0.6177 0.3807 0.2547 0.084 Uiso 1 1 calc R U . . .
H82C H 0.6266 0.4303 0.2776 0.084 Uiso 1 1 calc R U . . .
C826 C 0.6411(3) 0.3097(4) 0.3032(3) 0.056(3) Uani 1 1 d . . . . .
H82D H 0.6596 0.2923 0.3229 0.084 Uiso 1 1 calc R U . . .
H82E H 0.6416 0.2961 0.2823 0.084 Uiso 1 1 calc R U . . .
H82F H 0.6165 0.3046 0.3028 0.084 Uiso 1 1 calc R U . . .
C827 C 0.6876(3) 0.3759(6) 0.3041(3) 0.080(4) Uani 1 1 d . . . . .
H82G H 0.6923 0.4122 0.3051 0.120 Uiso 1 1 calc R U . . .
H82H H 0.6871 0.3624 0.2828 0.120 Uiso 1 1 calc R U . . .
H82I H 0.7074 0.3594 0.3234 0.120 Uiso 1 1 calc R U . . .
N831 N 0.73534(18) 0.4815(3) 0.37650(18) 0.0347(16) Uani 1 1 d . . . . .
C832 C 0.7674(3) 0.4572(4) 0.3820(3) 0.052(3) Uani 1 1 d . . . . .
H832 H 0.7755 0.4305 0.3980 0.063 Uiso 1 1 calc R U . . .
C833 C 0.7883(3) 0.4711(4) 0.3647(3) 0.058(3) Uani 1 1 d . . . . .
H833 H 0.8104 0.4536 0.3680 0.070 Uiso 1 1 calc R U . . .
C834 C 0.7764(3) 0.5101(4) 0.3429(3) 0.052(3) Uani 1 1 d . . . . .
H834 H 0.7910 0.5209 0.3314 0.062 Uiso 1 1 calc R U . . .
N835 N 0.7445(2) 0.5343(3) 0.33702(19) 0.0389(17) Uani 1 1 d . . . . .
C836 C 0.7259(2) 0.5188(3) 0.3543(2) 0.0317(18) Uani 1 1 d . . . . .
C837 C 0.6905(2) 0.5449(3) 0.3478(2) 0.0325(19) Uani 1 1 d . . . . .
N838 N 0.68354(18) 0.5862(3) 0.32854(18) 0.0330(16) Uani 1 1 d . . . . .
C839 C 0.6514(2) 0.6100(3) 0.3222(2) 0.039(2) Uani 1 1 d . . . . .
H839 H 0.6451 0.6393 0.3084 0.047 Uiso 1 1 calc R U . . .
C840 C 0.6277(2) 0.5928(4) 0.3353(3) 0.043(2) Uani 1 1 d . . . . .
H840 H 0.6051 0.6098 0.3310 0.052 Uiso 1 1 calc R U . . .
C841 C 0.6374(2) 0.5503(4) 0.3550(2) 0.043(2) Uani 1 1 d . . . . .
H841 H 0.6211 0.5379 0.3643 0.052 Uiso 1 1 calc R U . . .
N842 N 0.66927(19) 0.5256(3) 0.36156(19) 0.0371(17) Uani 1 1 d . . . . .
O901 O 0.5493(2) 0.9295(3) 0.3917(2) 0.076(2) Uani 1 1 d D U . . .
C902 C 0.5726(2) 0.9044(4) 0.4136(3) 0.084(4) Uani 1 1 d D U . . .
C903 C 0.5854(5) 0.8563(4) 0.4048(5) 0.132(7) Uani 1 1 d D U . . .
H90A H 0.5726 0.8504 0.3803 0.198 Uiso 1 1 calc R U . . .
H90B H 0.5801 0.8286 0.4171 0.198 Uiso 1 1 calc R U . . .
H90C H 0.6122 0.8579 0.4113 0.198 Uiso 1 1 calc R U . . .
C904 C 0.5885(5) 0.9220(6) 0.4496(3) 0.154(9) Uani 1 1 d D U . . .
H90D H 0.5774 0.9543 0.4510 0.231 Uiso 1 1 calc R U . . .
H90E H 0.6154 0.9261 0.4576 0.231 Uiso 1 1 calc R U . . .
H90F H 0.5833 0.8972 0.4637 0.231 Uiso 1 1 calc R U . . .
O861 O 0.3539(9) 0.8275(14) 0.0096(7) 0.218(15) Uani 0.5 1 d D U P . .
C862 C 0.3761(9) 0.8260(18) 0.0388(7) 0.157(17) Uani 0.5 1 d D U P . .
C863 C 0.4140(11) 0.808(3) 0.0450(13) 0.29(4) Uani 0.5 1 d D U P . .
H86A H 0.4156 0.8033 0.0231 0.433 Uiso 0.5 1 calc R U P . .
H86B H 0.4191 0.7765 0.0575 0.433 Uiso 0.5 1 calc R U P . .
H86C H 0.4322 0.8337 0.0583 0.433 Uiso 0.5 1 calc R U P . .
C864 C 0.3622(7) 0.8429(11) 0.0642(7) 0.097(9) Uani 0.5 1 d D U P . .
H86D H 0.3371 0.8564 0.0524 0.146 Uiso 0.5 1 calc R U P . .
H86E H 0.3786 0.8692 0.0786 0.146 Uiso 0.5 1 calc R U P . .
H86F H 0.3619 0.8143 0.0784 0.146 Uiso 0.5 1 calc R U P . .
O871 O 0.9637(7) 0.5329(9) 0.5145(6) 0.149(10) Uani 0.5 1 d D U P . .
C872 C 0.9854(8) 0.5567(14) 0.5386(7) 0.147(16) Uani 0.5 1 d D U P . .
C873 C 1.0222(9) 0.5644(17) 0.5378(9) 0.183(19) Uani 0.5 1 d D U P . .
H87A H 1.0190 0.5680 0.5142 0.275 Uiso 0.5 1 calc R U P . .
H87B H 1.0381 0.5354 0.5482 0.275 Uiso 0.5 1 calc R U P . .
H87C H 1.0336 0.5950 0.5505 0.275 Uiso 0.5 1 calc R U P . .
C874 C 0.9823(11) 0.5501(17) 0.5719(8) 0.170(18) Uani 0.5 1 d D U P . .
H87D H 0.9562 0.5456 0.5676 0.255 Uiso 0.5 1 calc R U P . .
H87E H 0.9921 0.5800 0.5860 0.255 Uiso 0.5 1 calc R U P . .
H87F H 0.9964 0.5204 0.5836 0.255 Uiso 0.5 1 calc R U P . .
O881 O 0.2619(4) 0.6853(4) -0.0396(3) 0.149(6) Uani 1 1 d D U . . .
C882 C 0.2739(5) 0.7146(7) -0.0157(5) 0.136(7) Uani 1 1 d D U . . .
C883 C 0.2495(7) 0.7567(8) -0.0146(6) 0.193(11) Uani 1 1 d D U . . .
H88A H 0.2254 0.7539 -0.0340 0.289 Uiso 1 1 calc R U . . .
H88B H 0.2610 0.7889 -0.0156 0.289 Uiso 1 1 calc R U . . .
H88C H 0.2461 0.7548 0.0066 0.289 Uiso 1 1 calc R U . . .
C884 C 0.3139(6) 0.7134(14) 0.0071(9) 0.37(2) Uani 1 1 d D U . . .
H88D H 0.3253 0.6838 0.0018 0.551 Uiso 1 1 calc R U . . .
H88E H 0.3171 0.7117 0.0308 0.551 Uiso 1 1 calc R U . . .
H88F H 0.3258 0.7440 0.0036 0.551 Uiso 1 1 calc R U . . .
O891 O 0.6234(6) 0.7049(8) 0.5010(5) 0.229(9) Uani 1 1 d D U . . .
C892 C 0.6423(5) 0.6864(7) 0.5284(5) 0.126(7) Uani 1 1 d D U . . .
C893 C 0.6286(7) 0.6810(10) 0.5558(6) 0.190(11) Uani 1 1 d D U . . .
H89A H 0.6032 0.6937 0.5475 0.286 Uiso 1 1 calc R U . . .
H89B H 0.6446 0.7002 0.5758 0.286 Uiso 1 1 calc R U . . .
H89C H 0.6291 0.6454 0.5619 0.286 Uiso 1 1 calc R U . . .
C894 C 0.6808(5) 0.6690(8) 0.5363(6) 0.166(9) Uani 1 1 d D U . . .
H89D H 0.6862 0.6742 0.5163 0.249 Uiso 1 1 calc R U . . .
H89E H 0.6830 0.6332 0.5421 0.249 Uiso 1 1 calc R U . . .
H89F H 0.6984 0.6883 0.5555 0.249 Uiso 1 1 calc R U . . .
O911 O 0.4394(3) 0.9141(5) 0.3925(3) 0.121(4) Uani 1 1 d D U . . .
C912 C 0.4540(4) 0.9276(6) 0.4216(3) 0.090(4) Uani 1 1 d D U . . .
C913 C 0.4848(4) 0.9648(6) 0.4321(5) 0.122(6) Uani 1 1 d D U . . .
H91A H 0.4903 0.9730 0.4126 0.182 Uiso 1 1 calc R U . . .
H91B H 0.5068 0.9504 0.4503 0.182 Uiso 1 1 calc R U . . .
H91C H 0.4775 0.9954 0.4404 0.182 Uiso 1 1 calc R U . . .
C914 C 0.4402(7) 0.9081(9) 0.4467(5) 0.175(10) Uani 1 1 d D U . . .
H91D H 0.4201 0.8840 0.4355 0.263 Uiso 1 1 calc R U . . .
H91E H 0.4310 0.9362 0.4557 0.263 Uiso 1 1 calc R U . . .
H91F H 0.4605 0.8914 0.4654 0.263 Uiso 1 1 calc R U . . .
O921 O 0.4806(4) 0.1550(5) 0.5577(4) 0.189(7) Uani 1 1 d D U . . .
C922 C 0.4863(4) 0.2001(5) 0.5608(4) 0.106(5) Uani 1 1 d D U . . .
C923 C 0.4545(4) 0.2360(6) 0.5468(4) 0.120(6) Uani 1 1 d D U . . .
H92A H 0.4316 0.2173 0.5341 0.180 Uiso 1 1 calc R U . . .
H92B H 0.4589 0.2599 0.5316 0.180 Uiso 1 1 calc R U . . .
H92C H 0.4522 0.2544 0.5655 0.180 Uiso 1 1 calc R U . . .
C924 C 0.5239(4) 0.2211(6) 0.5811(4) 0.111(6) Uani 1 1 d D U . . .
H92D H 0.5420 0.1937 0.5887 0.166 Uiso 1 1 calc R U . . .
H92E H 0.5239 0.2389 0.6010 0.166 Uiso 1 1 calc R U . . .
H92F H 0.5305 0.2446 0.5671 0.166 Uiso 1 1 calc R U . . .
O931 O 0.4107(4) 0.0353(5) 0.2437(4) 0.090(4) Uani 0.62 1 d D U P F 1
C932 C 0.4434(6) 0.0242(16) 0.2580(12) 0.109(10) Uani 0.62 1 d D U P F 1
C933 C 0.4542(7) -0.0210(9) 0.2806(7) 0.115(9) Uani 0.62 1 d D U P F 1
H93A H 0.4329 -0.0328 0.2845 0.173 Uiso 0.62 1 calc R U P F 1
H93B H 0.4745 -0.0122 0.3023 0.173 Uiso 0.62 1 calc R U P F 1
H93C H 0.4624 -0.0478 0.2697 0.173 Uiso 0.62 1 calc R U P F 1
C934 C 0.4724(5) 0.0500(7) 0.2503(6) 0.086(6) Uani 0.62 1 d D U P F 1
H93D H 0.4615 0.0788 0.2353 0.129 Uiso 0.62 1 calc R U P F 1
H93E H 0.4826 0.0264 0.2390 0.129 Uiso 0.62 1 calc R U P F 1
H93F H 0.4923 0.0618 0.2715 0.129 Uiso 0.62 1 calc R U P F 1
O941 O 0.3031(5) 0.5618(6) -0.0835(4) 0.094(4) Uani 0.66 1 d D U P G 1
C942 C 0.3157(7) 0.5916(8) -0.0969(5) 0.070(3) Uani 0.66 1 d D U P G 1
C943 C 0.3277(6) 0.5754(8) -0.1237(5) 0.091(6) Uani 0.66 1 d D U P G 1
H94A H 0.3262 0.5386 -0.1258 0.136 Uiso 0.66 1 calc R U P G 1
H94B H 0.3532 0.5862 -0.1175 0.136 Uiso 0.66 1 calc R U P G 1
H94C H 0.3115 0.5906 -0.1454 0.136 Uiso 0.66 1 calc R U P G 1
C944 C 0.3184(7) 0.6463(7) -0.0883(7) 0.119(8) Uani 0.66 1 d D U P G 1
H94D H 0.3112 0.6516 -0.0694 0.178 Uiso 0.66 1 calc R U P G 1
H94E H 0.3019 0.6654 -0.1081 0.178 Uiso 0.66 1 calc R U P G 1
H94F H 0.3440 0.6576 -0.0816 0.178 Uiso 0.66 1 calc R U P G 1
O936 O 0.4398(7) 0.0316(15) 0.2578(12) 0.090(4) Uani 0.38 1 d D U P H 2
C937 C 0.4561(9) 0.0051(15) 0.2826(10) 0.109(10) Uani 0.38 1 d D U P H 2
C938 C 0.4340(10) -0.0186(16) 0.2995(10) 0.115(9) Uani 0.38 1 d D U P H 2
H93G H 0.4076 -0.0127 0.2858 0.173 Uiso 0.38 1 calc R U P H 2
H93H H 0.4411 -0.0037 0.3221 0.173 Uiso 0.38 1 calc R U P H 2
H93I H 0.4389 -0.0548 0.3018 0.173 Uiso 0.38 1 calc R U P H 2
C939 C 0.4917(8) -0.0198(12) 0.2868(9) 0.086(6) Uani 0.38 1 d D U P H 2
H93J H 0.5015 -0.0033 0.2719 0.129 Uiso 0.38 1 calc R U P H 2
H93K H 0.4872 -0.0554 0.2806 0.129 Uiso 0.38 1 calc R U P H 2
H93L H 0.5098 -0.0168 0.3105 0.129 Uiso 0.38 1 calc R U P H 2
O946 O 0.3321(9) 0.5906(12) -0.0672(6) 0.094(4) Uani 0.34 1 d D U P I 2
C947 C 0.3136(11) 0.5925(19) -0.0975(7) 0.070(3) Uani 0.34 1 d D U P I 2
C948 C 0.3312(11) 0.6149(17) -0.1188(8) 0.091(6) Uani 0.34 1 d D U P I 2
H94G H 0.3134 0.6148 -0.1427 0.136 Uiso 0.34 1 calc R U P I 2
H94H H 0.3530 0.5951 -0.1163 0.136 Uiso 0.34 1 calc R U P I 2
H94I H 0.3387 0.6496 -0.1115 0.136 Uiso 0.34 1 calc R U P I 2
C949 C 0.2785(10) 0.5633(18) -0.1142(11) 0.119(8) Uani 0.34 1 d D U P I 2
H94J H 0.2707 0.5510 -0.0968 0.178 Uiso 0.34 1 calc R U P I 2
H94K H 0.2827 0.5347 -0.1265 0.178 Uiso 0.34 1 calc R U P I 2
H94L H 0.2592 0.5851 -0.1302 0.178 Uiso 0.34 1 calc R U P I 2
O951 O 0.8558(5) 0.4362(6) 0.4345(4) 0.215(9) Uani 1 1 d D U . . .
C952 C 0.8689(10) 0.4707(9) 0.4550(6) 0.216(15) Uani 1 1 d D U . . .
C953 C 0.8805(9) 0.5157(10) 0.4406(7) 0.271(17) Uani 1 1 d D U . . .
H95A H 0.8735 0.5106 0.4163 0.407 Uiso 1 1 calc R U . . .
H95B H 0.9074 0.5200 0.4523 0.407 Uiso 1 1 calc R U . . .
H95C H 0.8681 0.5459 0.4439 0.407 Uiso 1 1 calc R U . . .
C954 C 0.8771(9) 0.4672(11) 0.4926(6) 0.258(16) Uani 1 1 d D U . . .
H95D H 0.8685 0.4347 0.4973 0.387 Uiso 1 1 calc R U . . .
H95E H 0.8643 0.4945 0.4986 0.387 Uiso 1 1 calc R U . . .
H95F H 0.9038 0.4702 0.5062 0.387 Uiso 1 1 calc R U . . .
O961 O 0.3290(7) 0.9225(11) 0.1086(8) 0.354(16) Uani 1 1 d D U . . .
C962 C 0.3027(6) 0.9452(9) 0.1092(6) 0.167(9) Uani 1 1 d D U . . .
C963 C 0.3107(7) 0.9931(8) 0.1287(7) 0.202(12) Uani 1 1 d D U . . .
H96A H 0.3369 1.0018 0.1359 0.303 Uiso 1 1 calc R U . . .
H96B H 0.3054 0.9890 0.1488 0.303 Uiso 1 1 calc R U . . .
H96C H 0.2952 1.0200 0.1143 0.303 Uiso 1 1 calc R U . . .
C964 C 0.2641(7) 0.9237(11) 0.0946(9) 0.280(18) Uani 1 1 d D U . . .
H96D H 0.2635 0.8930 0.0819 0.421 Uiso 1 1 calc R U . . .
H96E H 0.2468 0.9484 0.0794 0.421 Uiso 1 1 calc R U . . .
H96F H 0.2568 0.9158 0.1132 0.421 Uiso 1 1 calc R U . . .
O971 O 0.1858(7) 0.5722(9) -0.0371(6) 0.300(13) Uani 1 1 d D U . . .
C972 C 0.1856(6) 0.5444(7) -0.0591(5) 0.135(7) Uani 1 1 d D U . . .
C973 C 0.2044(5) 0.5603(7) -0.0814(4) 0.134(7) Uani 1 1 d D U . . .
H97A H 0.2153 0.5938 -0.0745 0.200 Uiso 1 1 calc R U . . .
H97B H 0.1862 0.5614 -0.1051 0.200 Uiso 1 1 calc R U . . .
H97C H 0.2240 0.5362 -0.0791 0.200 Uiso 1 1 calc R U . . .
C974 C 0.1673(5) 0.4934(7) -0.0649(5) 0.151(8) Uani 1 1 d D U . . .
H97D H 0.1564 0.4882 -0.0485 0.226 Uiso 1 1 calc R U . . .
H97E H 0.1858 0.4672 -0.0619 0.226 Uiso 1 1 calc R U . . .
H97F H 0.1478 0.4917 -0.0880 0.226 Uiso 1 1 calc R U . . .
O981 O 0.1784(5) 0.4521(7) -0.1361(4) 0.196(7) Uani 1 1 d D U . . .
C982 C 0.1943(6) 0.4368(8) -0.1530(5) 0.140(8) Uani 1 1 d D U . . .
C983 C 0.2251(6) 0.4671(9) -0.1545(6) 0.179(10) Uani 1 1 d D U . . .
H98A H 0.2278 0.4984 -0.1417 0.269 Uiso 1 1 calc R U . . .
H98B H 0.2197 0.4749 -0.1782 0.269 Uiso 1 1 calc R U . . .
H98C H 0.2482 0.4478 -0.1445 0.269 Uiso 1 1 calc R U . . .
C984 C 0.1821(9) 0.3871(9) -0.1707(7) 0.242(14) Uani 1 1 d D U . . .
H98D H 0.1614 0.3741 -0.1663 0.362 Uiso 1 1 calc R U . . .
H98E H 0.2027 0.3632 -0.1620 0.362 Uiso 1 1 calc R U . . .
H98F H 0.1742 0.3917 -0.1952 0.362 Uiso 1 1 calc R U . . .
O991 O 0.6790(7) 0.5795(8) 0.5942(5) 0.242(10) Uani 1 1 d D U . . .
C992 C 0.6691(5) 0.5548(7) 0.6131(5) 0.125(6) Uani 1 1 d D U . . .
C993 C 0.6910(6) 0.5621(10) 0.6499(5) 0.214(12) Uani 1 1 d D U . . .
H99A H 0.7114 0.5855 0.6534 0.321 Uiso 1 1 calc R U . . .
H99B H 0.7011 0.5297 0.6605 0.321 Uiso 1 1 calc R U . . .
H99C H 0.6751 0.5759 0.6601 0.321 Uiso 1 1 calc R U . . .
C994 C 0.6360(7) 0.5213(10) 0.5998(7) 0.243(14) Uani 1 1 d D U . . .
H99D H 0.6251 0.5219 0.5749 0.364 Uiso 1 1 calc R U . . .
H99E H 0.6177 0.5331 0.6079 0.364 Uiso 1 1 calc R U . . .
H99F H 0.6435 0.4869 0.6078 0.364 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O20 1.913(5) . ?
Cr1 O723 1.962(6) . ?
Cr1 O19 1.964(6) . ?
Cr1 O733 1.973(6) . ?
Cr1 O741 1.976(6) . ?
Cr1 O751 1.983(6) . ?
Cr2 O20 1.916(6) . ?
Cr2 O753 1.972(6) . ?
Cr2 O771 1.973(6) . ?
Cr2 O743 1.977(6) . ?
Cr2 O761 1.980(6) . ?
Cr2 O21 1.985(5) . ?
Cr3 O781 1.894(16) . ?
Cr3 O791 1.941(7) . ?
Cr3 O773 1.951(6) . ?
Cr3 O22 1.958(5) . ?
Cr3 O763 1.979(6) . ?
Cr3 O21 2.000(6) . ?
Cr3 Y781 2.10(2) . ?
Cr4 O2 1.926(5) . ?
Cr4 O1 1.964(6) . ?
Cr4 O151 1.976(6) . ?
Cr4 O123 1.978(6) . ?
Cr4 O133 1.992(6) . ?
Cr4 O141 1.992(6) . ?
Cr5 O2 1.924(5) . ?
Cr5 O171 1.959(6) . ?
Cr5 O143 1.966(6) . ?
Cr5 O3 1.970(5) . ?
Cr5 O153 1.971(6) . ?
Cr5 O161 1.992(6) . ?
Cr6 O191 1.949(6) . ?
Cr6 O4 1.950(5) . ?
Cr6 O181 1.962(7) . ?
Cr6 O173 1.969(6) . ?
Cr6 O163 1.975(6) . ?
Cr6 O3 2.003(6) . ?
Cr7 O8 1.935(5) . ?
Cr7 O7 1.949(5) . ?
Cr7 O323 1.961(6) . ?
Cr7 O333 1.975(6) . ?
Cr7 O341 1.986(6) . ?
Cr7 O351 1.991(6) . ?
Cr8 O8 1.915(5) . ?
Cr8 O371 1.953(6) . ?
Cr8 O343 1.958(5) . ?
Cr8 O9 1.965(5) . ?
Cr8 O353 1.968(5) . ?
Cr8 O361 1.996(6) . ?
Cr9 O391 1.938(6) . ?
Cr9 O10 1.954(5) . ?
Cr9 O381 1.967(6) . ?
Cr9 O373 1.967(6) . ?
Cr9 O363 1.979(6) . ?
Cr9 O9 1.999(5) . ?
Cr10 O14 1.928(5) . ?
Cr10 O523 1.953(6) . ?
Cr10 O13 1.959(5) . ?
Cr10 O533 1.978(5) . ?
Cr10 O551 1.990(6) . ?
Cr10 O541 1.993(6) . ?
Cr11 O14 1.916(5) . ?
Cr11 O561 1.944(14) . ?
Cr11 O571 1.960(6) . ?
Cr11 O543 1.961(6) . ?
Cr11 O553 1.979(5) . ?
Cr11 O15 1.981(5) . ?
Cr11 Y561 2.07(3) . ?
Cr12 Y581 1.85(2) . ?
Cr12 Y563 1.94(3) . ?
Cr12 O591 1.943(7) . ?
Cr12 O16 1.963(5) . ?
Cr12 O573 1.985(6) . ?
Cr12 O15 1.994(6) . ?
Cr12 O563 2.030(16) . ?
Cr12 O581 2.040(12) . ?
Co1 O721 2.020(7) . ?
Co1 O19 2.046(6) . ?
Co1 O731 2.050(6) . ?
Co1 N638 2.118(7) . ?
Co1 N635 2.128(7) . ?
Co1 O711 2.166(6) . ?
Co2 O821 2.045(6) . ?
Co2 O801 2.046(5) . ?
Co2 O22 2.109(6) . ?
Co2 O811 2.133(6) . ?
Co2 O813 2.180(6) . ?
Co2 O21 2.241(5) . ?
Co2 C812 2.496(9) . ?
Co3 Y783 2.00(2) . ?
Co3 O823 2.010(7) . ?
Co3 O22 2.051(5) . ?
Co3 O783 2.061(13) . ?
Co3 O793 2.064(6) . ?
Co3 N831 2.150(7) . ?
Co3 N842 2.197(7) . ?
Co4 O121 2.013(6) . ?
Co4 O131 2.041(6) . ?
Co4 O1 2.042(6) . ?
Co4 N838 2.117(7) . ?
Co4 O111 2.127(7) . ?
Co4 N835 2.141(7) . ?
Co5 O201 2.022(6) . ?
Co5 O221 2.074(5) . ?
Co5 O4 2.108(6) . ?
Co5 O213 2.110(6) . ?
Co5 O211 2.171(6) . ?
Co5 O3 2.274(5) . ?
Co5 C212 2.472(9) . ?
Co6 O223 2.021(6) . ?
Co6 O183 2.050(6) . ?
Co6 O4 2.053(5) . ?
Co6 O193 2.056(6) . ?
Co6 N231 2.189(7) . ?
Co6 N242 2.217(7) . ?
Co7 O321 2.033(6) . ?
Co7 O331 2.038(6) . ?
Co7 O7 2.069(6) . ?
Co7 N238 2.104(7) . ?
Co7 O311 2.142(6) . ?
Co7 N235 2.146(7) . ?
Co8 O401 2.053(6) . ?
Co8 O421 2.080(6) . ?
Co8 O10 2.090(5) . ?
Co8 O413 2.128(6) . ?
Co8 O411 2.160(6) . ?
Co8 O9 2.307(5) . ?
Co8 C412 2.459(9) . ?
Co9 O423 2.035(6) . ?
Co9 O10 2.040(5) . ?
Co9 O383 2.052(6) . ?
Co9 O393 2.057(6) . ?
Co9 N431 2.169(6) . ?
Co9 N442 2.194(6) . ?
Co10 O521 2.024(6) . ?
Co10 O531 2.027(6) . ?
Co10 O13 2.054(5) . ?
Co10 N438 2.099(6) . ?
Co10 N435 2.124(7) . ?
Co10 O511 2.148(6) . ?
Co11 O601 2.052(5) . ?
Co11 O621 2.071(6) . ?
Co11 O611 2.102(6) . ?
Co11 O16 2.107(5) . ?
Co11 O613 2.165(6) . ?
Co11 O15 2.305(5) . ?
Co11 C612 2.468(9) . ?
Co12 Y583 1.99(2) . ?
Co12 O623 2.010(6) . ?
Co12 O16 2.054(5) . ?
Co12 O593 2.058(6) . ?
Co12 O583 2.078(15) . ?
Co12 N631 2.185(7) . ?
Co12 N642 2.188(7) . ?
O1 H1 0.8333 . ?
O2 H2 0.8333 . ?
O3 H3 0.8343 . ?
O4 H4 1.0000 . ?
O7 H7 0.9621 . ?
O8 H8 0.8298 . ?
O9 H9 0.8316 . ?
O10 H10 1.0000 . ?
O13 H13 0.8319 . ?
O14 H14 0.8300 . ?
O15 H15 0.8456 . ?
O16 H16 1.0000 . ?
O19 H19 0.8308 . ?
O20 H20 0.8329 . ?
O21 H21 0.8387 . ?
O22 H22 1.0000 . ?
O111 C112 1.219(12) . ?
C112 O113 1.301(12) . ?
C112 X114 1.48(3) . ?
C112 C114 1.544(17) . ?
O113 H113 0.8400 . ?
C114 C115 1.521(18) . ?
C114 C116 1.525(19) . ?
C114 C117 1.558(18) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
X114 X115 1.521(19) . ?
X114 X116 1.53(2) . ?
X114 X117 1.56(2) . ?
X115 H11J 0.9800 . ?
X115 H11K 0.9800 . ?
X115 H11L 0.9800 . ?
X116 H11M 0.9800 . ?
X116 H11N 0.9800 . ?
X116 H11O 0.9800 . ?
X117 H11P 0.9800 . ?
X117 H11Q 0.9800 . ?
X117 H11R 0.9800 . ?
O121 C122 1.254(11) . ?
C122 O123 1.258(10) . ?
C122 C124 1.526(12) . ?
C124 C125 1.525(13) . ?
C124 C127 1.535(14) . ?
C124 C126 1.540(13) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
O131 C132 1.249(11) . ?
C132 O133 1.262(11) . ?
C132 C134 1.524(12) . ?
C134 C136 1.452(15) . ?
C134 C135 1.494(17) . ?
C134 C137 1.561(16) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
O141 C142 1.253(10) . ?
C142 O143 1.277(10) . ?
C142 C144 1.545(11) . ?
C144 C147 1.501(14) . ?
C144 C146 1.504(15) . ?
C144 C145 1.508(15) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
O151 C152 1.257(11) . ?
C152 O153 1.272(10) . ?
C152 C154 1.501(11) . ?
C154 C157 1.525(14) . ?
C154 C156 1.539(14) . ?
C154 C155 1.542(14) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 H15G 0.9800 . ?
C157 H15H 0.9800 . ?
C157 H15I 0.9800 . ?
O161 C162 1.238(11) . ?
C162 O163 1.250(10) . ?
C162 X164 1.51(3) . ?
C162 C164 1.546(18) . ?
C164 C167 1.531(18) . ?
C164 C165 1.54(2) . ?
C164 C166 1.559(17) . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
C167 H16R 0.9800 . ?
X164 X167 1.531(19) . ?
X164 X165 1.54(2) . ?
X164 X166 1.557(18) . ?
X165 H16A 0.9800 . ?
X165 H16B 0.9800 . ?
X165 H16C 0.9800 . ?
X166 H16D 0.9800 . ?
X166 H16E 0.9800 . ?
X166 H16F 0.9800 . ?
X167 H16G 0.9800 . ?
X167 H16H 0.9800 . ?
X167 H16I 0.9800 . ?
O171 C172 1.263(10) . ?
C172 O173 1.248(10) . ?
C172 C174 1.515(12) . ?
C174 C175 1.521(13) . ?
C174 C177 1.525(14) . ?
C174 C176 1.539(14) . ?
C175 H17A 0.9800 . ?
C175 H17B 0.9800 . ?
C175 H17C 0.9800 . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
O181 C182 1.256(11) . ?
C182 O183 1.257(11) . ?
C182 C184 1.520(14) . ?
C184 C187 1.494(16) . ?
C184 C186 1.500(17) . ?
C184 C185 1.505(16) . ?
C185 H18A 0.9800 . ?
C185 H18B 0.9800 . ?
C185 H18C 0.9800 . ?
C186 H18D 0.9800 . ?
C186 H18E 0.9800 . ?
C186 H18F 0.9800 . ?
C187 H18G 0.9800 . ?
C187 H18H 0.9800 . ?
C187 H18I 0.9800 . ?
O191 C192 1.274(11) . ?
C192 O193 1.251(11) . ?
C192 C194 1.512(13) . ?
C194 C195 1.476(17) . ?
C194 C196 1.482(16) . ?
C194 C197 1.531(17) . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C196 H19D 0.9800 . ?
C196 H19E 0.9800 . ?
C196 H19F 0.9800 . ?
C197 H19G 0.9800 . ?
C197 H19H 0.9800 . ?
C197 H19I 0.9800 . ?
O201 C202 1.277(10) . ?
C202 O203 1.243(10) . ?
C202 C204 1.523(11) . ?
C204 C205 1.501(14) . ?
C204 C207 1.511(13) . ?
C204 C206 1.527(15) . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C206 H20F 0.9800 . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
O211 C212 1.287(10) . ?
C212 O213 1.248(10) . ?
C212 C214 1.517(13) . ?
C214 C216 1.523(15) . ?
C214 C215 1.541(14) . ?
C214 C217 1.549(14) . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C216 H21D 0.9800 . ?
C216 H21E 0.9800 . ?
C216 H21F 0.9800 . ?
C217 H21G 0.9800 . ?
C217 H21H 0.9800 . ?
C217 H21I 0.9800 . ?
O221 C222 1.271(10) . ?
C222 O223 1.224(10) . ?
C222 C224 1.524(12) . ?
C224 C226 1.499(16) . ?
C224 C225 1.527(13) . ?
C224 C227 1.562(17) . ?
C225 H22A 0.9800 . ?
C225 H22B 0.9800 . ?
C225 H22C 0.9800 . ?
C226 H22D 0.9800 . ?
C226 H22E 0.9800 . ?
C226 H22F 0.9800 . ?
C227 H22G 0.9800 . ?
C227 H22H 0.9800 . ?
C227 H22I 0.9800 . ?
N231 C232 1.297(10) . ?
N231 C236 1.338(10) . ?
C232 C233 1.391(12) . ?
C232 H232 0.9500 . ?
C233 C234 1.380(12) . ?
C233 H233 0.9500 . ?
C234 N235 1.333(10) . ?
C234 H234 0.9500 . ?
N235 C236 1.346(10) . ?
C236 C237 1.483(11) . ?
C237 N242 1.321(10) . ?
C237 N238 1.334(10) . ?
N238 C239 1.338(10) . ?
C239 C240 1.360(12) . ?
C239 H239 0.9500 . ?
C240 C241 1.412(12) . ?
C240 H240 0.9500 . ?
C241 N242 1.330(10) . ?
C241 H241 0.9500 . ?
O311 C312 1.249(11) . ?
C312 O313 1.344(12) . ?
C312 C314 1.464(14) . ?
O313 H313 0.8400 . ?
C314 C316 1.521(14) . ?
C314 C315 1.523(15) . ?
C314 C317 1.532(14) . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C316 H31D 0.9800 . ?
C316 H31E 0.9800 . ?
C316 H31F 0.9800 . ?
C317 H31G 0.9800 . ?
C317 H31H 0.9800 . ?
C317 H31I 0.9800 . ?
O321 C322 1.253(10) . ?
C322 O323 1.272(10) . ?
C322 C324 1.523(12) . ?
C324 C325 1.521(14) . ?
C324 C326 1.529(12) . ?
C324 C327 1.548(12) . ?
C325 H32A 0.9800 . ?
C325 H32B 0.9800 . ?
C325 H32C 0.9800 . ?
C326 H32D 0.9800 . ?
C326 H32E 0.9800 . ?
C326 H32F 0.9800 . ?
C327 H32G 0.9800 . ?
C327 H32H 0.9800 . ?
C327 H32I 0.9800 . ?
O331 C332 1.252(10) . ?
C332 O333 1.251(10) . ?
C332 C334 1.541(11) . ?
C334 C336 1.508(13) . ?
C334 C337 1.514(14) . ?
C334 C335 1.515(14) . ?
C335 H33A 0.9800 . ?
C335 H33B 0.9800 . ?
C335 H33C 0.9800 . ?
C336 H33D 0.9800 . ?
C336 H33E 0.9800 . ?
C336 H33F 0.9800 . ?
C337 H33G 0.9800 . ?
C337 H33H 0.9800 . ?
C337 H33I 0.9800 . ?
O341 C342 1.224(10) . ?
C342 O343 1.293(9) . ?
C342 C344 1.546(11) . ?
C344 C347 1.502(13) . ?
C344 C346 1.514(12) . ?
C344 C345 1.517(15) . ?
C345 H34A 0.9800 . ?
C345 H34B 0.9800 . ?
C345 H34C 0.9800 . ?
C346 H34D 0.9800 . ?
C346 H34E 0.9800 . ?
C346 H34F 0.9800 . ?
C347 H34G 0.9800 . ?
C347 H34H 0.9800 . ?
C347 H34I 0.9800 . ?
O351 C352 1.261(10) . ?
C352 O353 1.250(9) . ?
C352 C354 1.540(11) . ?
C354 C357 1.505(13) . ?
C354 C356 1.512(14) . ?
C354 C355 1.574(15) . ?
C355 H35A 0.9800 . ?
C355 H35B 0.9800 . ?
C355 H35C 0.9800 . ?
C356 H35D 0.9800 . ?
C356 H35E 0.9800 . ?
C356 H35F 0.9800 . ?
C357 H35G 0.9800 . ?
C357 H35H 0.9800 . ?
C357 H35I 0.9800 . ?
O361 C362 1.245(9) . ?
C362 O363 1.264(9) . ?
C362 C364 1.532(11) . ?
C364 C366 1.516(12) . ?
C364 C367 1.522(13) . ?
C364 C365 1.526(13) . ?
C365 H36A 0.9800 . ?
C365 H36B 0.9800 . ?
C365 H36C 0.9800 . ?
C366 H36D 0.9800 . ?
C366 H36E 0.9800 . ?
C366 H36F 0.9800 . ?
C367 H36G 0.9800 . ?
C367 H36H 0.9800 . ?
C367 H36I 0.9800 . ?
O371 C372 1.265(9) . ?
C372 O373 1.252(9) . ?
C372 C374 1.518(12) . ?
C374 C377 1.523(12) . ?
C374 C375 1.528(14) . ?
C374 C376 1.536(12) . ?
C375 H37A 0.9800 . ?
C375 H37B 0.9800 . ?
C375 H37C 0.9800 . ?
C376 H37D 0.9800 . ?
C376 H37E 0.9800 . ?
C376 H37F 0.9800 . ?
C377 H37G 0.9800 . ?
C377 H37H 0.9800 . ?
C377 H37I 0.9800 . ?
O381 C382 1.263(10) . ?
C382 O383 1.244(10) . ?
C382 X384 1.52(2) . ?
C382 C384 1.54(2) . ?
C384 C385 1.493(17) . ?
C384 C386 1.505(15) . ?
C384 C387 1.58(2) . ?
C385 H38A 0.9800 . ?
C385 H38B 0.9800 . ?
C385 H38C 0.9800 . ?
C386 H38D 0.9800 . ?
C386 H38E 0.9800 . ?
C386 H38F 0.9800 . ?
C387 H38G 0.9800 . ?
C387 H38H 0.9800 . ?
C387 H38I 0.9800 . ?
X384 X385 1.493(17) . ?
X384 X386 1.504(15) . ?
X384 X387 1.58(2) . ?
X385 H38J 0.9800 . ?
X385 H38K 0.9800 . ?
X385 H38L 0.9800 . ?
X386 H38M 0.9800 . ?
X386 H38N 0.9800 . ?
X386 H38O 0.9800 . ?
X387 H38P 0.9800 . ?
X387 H38Q 0.9800 . ?
X387 H38R 0.9800 . ?
O391 C392 1.293(10) . ?
C392 O393 1.250(10) . ?
C392 C394 1.529(12) . ?
C394 C396 1.492(15) . ?
C394 C397 1.537(14) . ?
C394 C395 1.538(15) . ?
C395 H39A 0.9800 . ?
C395 H39B 0.9800 . ?
C395 H39C 0.9800 . ?
C396 H39D 0.9800 . ?
C396 H39E 0.9800 . ?
C396 H39F 0.9800 . ?
C397 H39G 0.9800 . ?
C397 H39H 0.9800 . ?
C397 H39I 0.9800 . ?
O401 C402 1.284(10) . ?
C402 O403 1.242(10) . ?
C402 C404 1.531(12) . ?
C404 C406 1.505(13) . ?
C404 C405 1.540(13) . ?
C404 C407 1.550(12) . ?
C405 H40A 0.9800 . ?
C405 H40B 0.9800 . ?
C405 H40C 0.9800 . ?
C406 H40D 0.9800 . ?
C406 H40E 0.9800 . ?
C406 H40F 0.9800 . ?
C407 H40G 0.9800 . ?
C407 H40H 0.9800 . ?
C407 H40I 0.9800 . ?
O411 C412 1.276(10) . ?
C412 O413 1.257(10) . ?
C412 C414 1.514(13) . ?
C414 C417 1.513(15) . ?
C414 C416 1.521(14) . ?
C414 C415 1.557(15) . ?
C415 H41A 0.9800 . ?
C415 H41B 0.9800 . ?
C415 H41C 0.9800 . ?
C416 H41D 0.9800 . ?
C416 H41E 0.9800 . ?
C416 H41F 0.9800 . ?
C417 H41G 0.9800 . ?
C417 H41H 0.9800 . ?
C417 H41I 0.9800 . ?
O421 C422 1.273(9) . ?
C422 O423 1.240(10) . ?
C422 C424 1.544(11) . ?
C424 C425 1.516(13) . ?
C424 C426 1.535(12) . ?
C424 C427 1.554(13) . ?
C425 H42A 0.9800 . ?
C425 H42B 0.9800 . ?
C425 H42C 0.9800 . ?
C426 H42D 0.9800 . ?
C426 H42E 0.9800 . ?
C426 H42F 0.9800 . ?
C427 H42G 0.9800 . ?
C427 H42H 0.9800 . ?
C427 H42I 0.9800 . ?
N431 C436 1.326(10) . ?
N431 C432 1.338(10) . ?
C432 C433 1.353(12) . ?
C432 H432 0.9500 . ?
C433 C434 1.392(13) . ?
C433 H433 0.9500 . ?
C434 N435 1.327(11) . ?
C434 H434 0.9500 . ?
N435 C436 1.344(10) . ?
C436 C437 1.486(10) . ?
C437 N442 1.324(9) . ?
C437 N438 1.332(10) . ?
N438 C439 1.323(10) . ?
C439 C440 1.380(11) . ?
C439 H439 0.9500 . ?
C440 C441 1.380(11) . ?
C440 H440 0.9500 . ?
C441 N442 1.338(10) . ?
C441 H441 0.9500 . ?
O511 C512 1.216(10) . ?
C512 O513 1.309(10) . ?
C512 C514 1.495(13) . ?
O513 H513 0.8400 . ?
C514 C515 1.513(13) . ?
C514 C517 1.535(14) . ?
C514 C516 1.540(13) . ?
C515 H51A 0.9800 . ?
C515 H51B 0.9800 . ?
C515 H51C 0.9800 . ?
C516 H51D 0.9800 . ?
C516 H51E 0.9800 . ?
C516 H51F 0.9800 . ?
C517 H51G 0.9800 . ?
C517 H51H 0.9800 . ?
C517 H51I 0.9800 . ?
O521 C522 1.249(10) . ?
C522 O523 1.261(10) . ?
C522 C524 1.524(12) . ?
C524 C526 1.522(13) . ?
C524 C527 1.525(13) . ?
C524 C525 1.542(11) . ?
C525 H52A 0.9800 . ?
C525 H52B 0.9800 . ?
C525 H52C 0.9800 . ?
C526 H52D 0.9800 . ?
C526 H52E 0.9800 . ?
C526 H52F 0.9800 . ?
C527 H52G 0.9800 . ?
C527 H52H 0.9800 . ?
C527 H52I 0.9800 . ?
O531 C532 1.263(10) . ?
C532 O533 1.258(10) . ?
C532 C534 1.535(11) . ?
C534 C537 1.515(11) . ?
C534 C536 1.531(12) . ?
C534 C535 1.534(12) . ?
C535 H53A 0.9800 . ?
C535 H53B 0.9800 . ?
C535 H53C 0.9800 . ?
C536 H53D 0.9800 . ?
C536 H53E 0.9800 . ?
C536 H53F 0.9800 . ?
C537 H53G 0.9800 . ?
C537 H53H 0.9800 . ?
C537 H53I 0.9800 . ?
O541 C542 1.242(10) . ?
C542 O543 1.272(10) . ?
C542 C544 1.536(12) . ?
C544 C545 1.503(14) . ?
C544 C547 1.522(14) . ?
C544 C546 1.534(13) . ?
C545 H54A 0.9800 . ?
C545 H54B 0.9800 . ?
C545 H54C 0.9800 . ?
C546 H54D 0.9800 . ?
C546 H54E 0.9800 . ?
C546 H54F 0.9800 . ?
C547 H54G 0.9800 . ?
C547 H54H 0.9800 . ?
C547 H54I 0.9800 . ?
O551 C552 1.250(10) . ?
C552 O553 1.257(10) . ?
C552 C554 1.538(11) . ?
C554 C556 1.512(15) . ?
C554 C555 1.533(14) . ?
C554 C557 1.552(14) . ?
C555 H55A 0.9800 . ?
C555 H55B 0.9800 . ?
C555 H55C 0.9800 . ?
C556 H55D 0.9800 . ?
C556 H55E 0.9800 . ?
C556 H55F 0.9800 . ?
C557 H55G 0.9800 . ?
C557 H55H 0.9800 . ?
C557 H55I 0.9800 . ?
O561 C562 1.259(12) . ?
C562 O563 1.263(13) . ?
C562 C564 1.507(12) . ?
C564 C565 1.48(2) . ?
C564 C566 1.511(19) . ?
C564 C567 1.57(2) . ?
C565 H56A 0.9800 . ?
C565 H56B 0.9800 . ?
C565 H56C 0.9800 . ?
C566 H56D 0.9800 . ?
C566 H56E 0.9800 . ?
C566 H56F 0.9800 . ?
C567 H56G 0.9800 . ?
C567 H56H 0.9800 . ?
C567 H56I 0.9800 . ?
Y561 X562 1.260(13) . ?
X562 Y563 1.264(14) . ?
X562 X564 1.508(13) . ?
X564 X565 1.48(2) . ?
X564 X566 1.51(2) . ?
X564 X567 1.57(2) . ?
X565 H56J 0.9800 . ?
X565 H56K 0.9800 . ?
X565 H56L 0.9800 . ?
X566 H56M 0.9800 . ?
X566 H56N 0.9800 . ?
X566 H56O 0.9800 . ?
X567 H56P 0.9800 . ?
X567 H56Q 0.9800 . ?
X567 H56R 0.9800 . ?
O571 C572 1.249(10) . ?
C572 O573 1.248(10) . ?
C572 C574 1.536(12) . ?
C574 C577 1.507(13) . ?
C574 C575 1.524(15) . ?
C574 C576 1.530(14) . ?
C575 H57A 0.9800 . ?
C575 H57B 0.9800 . ?
C575 H57C 0.9800 . ?
C576 H57D 0.9800 . ?
C576 H57E 0.9800 . ?
C576 H57F 0.9800 . ?
C577 H57G 0.9800 . ?
C577 H57H 0.9800 . ?
C577 H57I 0.9800 . ?
O581 C582 1.274(13) . ?
C582 O583 1.214(18) . ?
C582 C584 1.523(16) . ?
C584 C585 1.52(3) . ?
C584 C586 1.528(15) . ?
C584 C587 1.550(18) . ?
C585 H58A 0.9800 . ?
C585 H58B 0.9800 . ?
C585 H58C 0.9800 . ?
C586 H58D 0.9800 . ?
C586 H58E 0.9800 . ?
C586 H58F 0.9800 . ?
C587 H58G 0.9800 . ?
C587 H58H 0.9800 . ?
C587 H58I 0.9800 . ?
Y581 X582 1.275(14) . ?
X582 Y583 1.215(18) . ?
X582 X584 1.523(17) . ?
X584 X585 1.52(3) . ?
X584 X586 1.528(16) . ?
X584 X587 1.551(19) . ?
X585 H58J 0.9800 . ?
X585 H58K 0.9800 . ?
X585 H58L 0.9800 . ?
X586 H58M 0.9800 . ?
X586 H58N 0.9800 . ?
X586 H58O 0.9800 . ?
X587 H58P 0.9800 . ?
X587 H58Q 0.9800 . ?
X587 H58R 0.9800 . ?
O591 C592 1.278(12) . ?
C592 O593 1.219(11) . ?
C592 C594 1.549(14) . ?
C594 C595 1.473(16) . ?
C594 C596 1.511(16) . ?
C594 C597 1.589(18) . ?
C595 H59A 0.9800 . ?
C595 H59B 0.9800 . ?
C595 H59C 0.9800 . ?
C596 H59D 0.9800 . ?
C596 H59E 0.9800 . ?
C596 H59F 0.9800 . ?
C597 H59G 0.9800 . ?
C597 H59H 0.9800 . ?
C597 H59I 0.9800 . ?
O601 C602 1.271(10) . ?
C602 O603 1.241(10) . ?
C602 C604 1.541(11) . ?
C604 C607 1.524(13) . ?
C604 C606 1.524(12) . ?
C604 C605 1.525(13) . ?
C605 H60A 0.9800 . ?
C605 H60B 0.9800 . ?
C605 H60C 0.9800 . ?
C606 H60D 0.9800 . ?
C606 H60E 0.9800 . ?
C606 H60F 0.9800 . ?
C607 H60G 0.9800 . ?
C607 H60H 0.9800 . ?
C607 H60I 0.9800 . ?
O611 C612 1.278(10) . ?
C612 O613 1.245(11) . ?
C612 C614 1.512(13) . ?
C614 C615 1.507(14) . ?
C614 C616 1.532(13) . ?
C614 C617 1.540(14) . ?
C615 H61A 0.9800 . ?
C615 H61B 0.9800 . ?
C615 H61C 0.9800 . ?
C616 H61D 0.9800 . ?
C616 H61E 0.9800 . ?
C616 H61F 0.9800 . ?
C617 H61G 0.9800 . ?
C617 H61H 0.9800 . ?
C617 H61I 0.9800 . ?
O621 C622 1.257(9) . ?
C622 O623 1.225(9) . ?
C622 C624 1.520(12) . ?
C624 C626 1.489(9) . ?
C624 C627 1.497(9) . ?
C624 C625 1.518(9) . ?
C625 H62A 0.9800 . ?
C625 H62B 0.9800 . ?
C625 H62C 0.9800 . ?
C626 H62D 0.9800 . ?
C626 H62E 0.9800 . ?
C626 H62F 0.9800 . ?
C627 H62G 0.9800 . ?
C627 H62H 0.9800 . ?
C627 H62I 0.9800 . ?
N631 C636 1.319(11) . ?
N631 C632 1.341(10) . ?
C632 C633 1.380(12) . ?
C632 H632 0.9500 . ?
C633 C634 1.386(13) . ?
C633 H633 0.9500 . ?
C634 N635 1.327(11) . ?
C634 H634 0.9500 . ?
N635 C636 1.347(10) . ?
C636 C637 1.472(11) . ?
C637 N638 1.316(10) . ?
C637 N642 1.351(10) . ?
N638 C639 1.354(10) . ?
C639 C640 1.367(12) . ?
C639 H639 0.9500 . ?
C640 C641 1.386(12) . ?
C640 H640 0.9500 . ?
C641 N642 1.349(10) . ?
C641 H641 0.9500 . ?
O711 C712 1.224(10) . ?
C712 O713 1.310(11) . ?
C712 C714 1.503(13) . ?
O713 H713 0.8400 . ?
C714 C717 1.502(18) . ?
C714 C715 1.512(16) . ?
C714 C716 1.527(17) . ?
C715 H71A 0.9800 . ?
C715 H71B 0.9800 . ?
C715 H71C 0.9800 . ?
C716 H71D 0.9800 . ?
C716 H71E 0.9800 . ?
C716 H71F 0.9800 . ?
C717 H71G 0.9800 . ?
C717 H71H 0.9800 . ?
C717 H71I 0.9800 . ?
O721 C722 1.252(11) . ?
C722 O723 1.276(10) . ?
C722 C724 1.538(13) . ?
C724 C725 1.514(15) . ?
C724 C726 1.516(14) . ?
C724 C727 1.521(14) . ?
C725 H72A 0.9800 . ?
C725 H72B 0.9800 . ?
C725 H72C 0.9800 . ?
C726 H72D 0.9800 . ?
C726 H72E 0.9800 . ?
C726 H72F 0.9800 . ?
C727 H72G 0.9800 . ?
C727 H72H 0.9800 . ?
C727 H72I 0.9800 . ?
O731 C732 1.256(11) . ?
C732 O733 1.260(10) . ?
C732 C734 1.553(12) . ?
C734 C736 1.464(17) . ?
C734 C737 1.505(16) . ?
C734 C735 1.567(17) . ?
C735 H73A 0.9800 . ?
C735 H73B 0.9800 . ?
C735 H73C 0.9800 . ?
C736 H73D 0.9800 . ?
C736 H73E 0.9800 . ?
C736 H73F 0.9800 . ?
C737 H73G 0.9800 . ?
C737 H73H 0.9800 . ?
C737 H73I 0.9800 . ?
O741 C742 1.275(11) . ?
C742 O743 1.254(11) . ?
C742 C744 1.532(12) . ?
C744 C746 1.515(15) . ?
C744 C747 1.521(15) . ?
C744 C745 1.535(14) . ?
C745 H74A 0.9800 . ?
C745 H74B 0.9800 . ?
C745 H74C 0.9800 . ?
C746 H74D 0.9800 . ?
C746 H74E 0.9800 . ?
C746 H74F 0.9800 . ?
C747 H74G 0.9800 . ?
C747 H74H 0.9800 . ?
C747 H74I 0.9800 . ?
O751 C752 1.244(10) . ?
C752 O753 1.269(10) . ?
C752 C754 1.531(11) . ?
C754 C757 1.511(14) . ?
C754 C756 1.519(12) . ?
C754 C755 1.524(13) . ?
C755 H75A 0.9800 . ?
C755 H75B 0.9800 . ?
C755 H75C 0.9800 . ?
C756 H75D 0.9800 . ?
C756 H75E 0.9800 . ?
C756 H75F 0.9800 . ?
C757 H75G 0.9800 . ?
C757 H75H 0.9800 . ?
C757 H75I 0.9800 . ?
O761 C762 1.250(11) . ?
C762 O763 1.272(11) . ?
C762 C764 1.524(14) . ?
C764 C766 1.46(2) . ?
C764 C765 1.504(14) . ?
C764 C767 1.56(2) . ?
C765 H76A 0.9800 . ?
C765 H76B 0.9800 . ?
C765 H76C 0.9800 . ?
C766 H76D 0.9800 . ?
C766 H76E 0.9800 . ?
C766 H76F 0.9800 . ?
C767 H76G 0.9800 . ?
C767 H76H 0.9800 . ?
C767 H76I 0.9800 . ?
O771 C772 1.272(11) . ?
C772 O773 1.264(11) . ?
C772 C774 1.510(13) . ?
C774 C777 1.512(15) . ?
C774 C776 1.524(13) . ?
C774 C775 1.541(14) . ?
C775 H77A 0.9800 . ?
C775 H77B 0.9800 . ?
C775 H77C 0.9800 . ?
C776 H77D 0.9800 . ?
C776 H77E 0.9800 . ?
C776 H77F 0.9800 . ?
C777 H77G 0.9800 . ?
C777 H77H 0.9800 . ?
C777 H77I 0.9800 . ?
O781 C782 1.261(14) . ?
C782 O783 1.28(2) . ?
C782 C784 1.57(2) . ?
C784 C787 1.41(3) . ?
C784 C786 1.48(3) . ?
C784 C785 1.50(3) . ?
C785 H78A 0.9800 . ?
C785 H78B 0.9800 . ?
C785 H78C 0.9800 . ?
C786 H78D 0.9800 . ?
C786 H78E 0.9800 . ?
C786 H78F 0.9800 . ?
C787 H78G 0.9800 . ?
C787 H78H 0.9800 . ?
C787 H78I 0.9800 . ?
Y781 X782 1.263(15) . ?
X782 Y783 1.28(2) . ?
X782 X784 1.57(2) . ?
X784 X787 1.40(3) . ?
X784 X786 1.48(3) . ?
X784 X785 1.50(3) . ?
X785 H78J 0.9800 . ?
X785 H78K 0.9800 . ?
X785 H78L 0.9800 . ?
X786 H78M 0.9800 . ?
X786 H78N 0.9800 . ?
X786 H78O 0.9800 . ?
X787 H78P 0.9800 . ?
X787 H78Q 0.9800 . ?
X787 H78R 0.9800 . ?
O791 C792 1.284(10) . ?
C792 O793 1.223(10) . ?
C792 C794 1.542(13) . ?
C794 C796 1.515(16) . ?
C794 C797 1.529(14) . ?
C794 C795 1.530(17) . ?
C795 H79A 0.9800 . ?
C795 H79B 0.9800 . ?
C795 H79C 0.9800 . ?
C796 H79D 0.9800 . ?
C796 H79E 0.9800 . ?
C796 H79F 0.9800 . ?
C797 H79G 0.9800 . ?
C797 H79H 0.9800 . ?
C797 H79I 0.9800 . ?
O801 C802 1.270(10) . ?
C802 O803 1.254(10) . ?
C802 C804 1.536(11) . ?
C804 C806 1.511(13) . ?
C804 C807 1.521(12) . ?
C804 C805 1.528(13) . ?
C805 H80A 0.9800 . ?
C805 H80B 0.9800 . ?
C805 H80C 0.9800 . ?
C806 H80D 0.9800 . ?
C806 H80E 0.9800 . ?
C806 H80F 0.9800 . ?
C807 H80G 0.9800 . ?
C807 H80H 0.9800 . ?
C807 H80I 0.9800 . ?
O811 C812 1.277(10) . ?
C812 O813 1.272(11) . ?
C812 C814 1.519(12) . ?
C814 C817 1.522(13) . ?
C814 C815 1.530(13) . ?
C814 C816 1.533(14) . ?
C815 H81A 0.9800 . ?
C815 H81B 0.9800 . ?
C815 H81C 0.9800 . ?
C816 H81D 0.9800 . ?
C816 H81E 0.9800 . ?
C816 H81F 0.9800 . ?
C817 H81G 0.9800 . ?
C817 H81H 0.9800 . ?
C817 H81I 0.9800 . ?
O821 C822 1.263(10) . ?
C822 O823 1.251(11) . ?
C822 C824 1.517(12) . ?
C824 C826 1.531(15) . ?
C824 C825 1.535(14) . ?
C824 C827 1.547(13) . ?
C825 H82A 0.9800 . ?
C825 H82B 0.9800 . ?
C825 H82C 0.9800 . ?
C826 H82D 0.9800 . ?
C826 H82E 0.9800 . ?
C826 H82F 0.9800 . ?
C827 H82G 0.9800 . ?
C827 H82H 0.9800 . ?
C827 H82I 0.9800 . ?
N831 C836 1.322(10) . ?
N831 C832 1.356(11) . ?
C832 C833 1.378(13) . ?
C832 H832 0.9500 . ?
C833 C834 1.349(14) . ?
C833 H833 0.9500 . ?
C834 N835 1.347(11) . ?
C834 H834 0.9500 . ?
N835 C836 1.316(10) . ?
C836 C837 1.486(11) . ?
C837 N842 1.319(10) . ?
C837 N838 1.335(10) . ?
N838 C839 1.347(11) . ?
C839 C840 1.364(12) . ?
C839 H839 0.9500 . ?
C840 C841 1.370(12) . ?
C840 H840 0.9500 . ?
C841 N842 1.348(11) . ?
C841 H841 0.9500 . ?
O901 C902 1.212(7) . ?
C902 C903 1.482(8) . ?
C902 C904 1.492(8) . ?
C903 H90A 0.9800 . ?
C903 H90B 0.9800 . ?
C903 H90C 0.9800 . ?
C904 H90D 0.9800 . ?
C904 H90E 0.9800 . ?
C904 H90F 0.9800 . ?
O861 C862 1.203(15) . ?
C862 C864 1.488(15) . ?
C862 C863 1.491(15) . ?
C863 H86A 0.9800 . ?
C863 H86B 0.9800 . ?
C863 H86C 0.9800 . ?
C864 H86D 0.9800 . ?
C864 H86E 0.9800 . ?
C864 H86F 0.9800 . ?
O871 C872 1.219(15) . ?
C872 C873 1.485(16) . ?
C872 C874 1.506(16) . ?
C873 H87A 0.9800 . ?
C873 H87B 0.9800 . ?
C873 H87C 0.9800 . ?
C874 H87D 0.9800 . ?
C874 H87E 0.9800 . ?
C874 H87F 0.9800 . ?
O881 C882 1.223(13) . ?
C882 C884 1.480(15) . ?
C882 C883 1.494(14) . ?
C883 H88A 0.9800 . ?
C883 H88B 0.9800 . ?
C883 H88C 0.9800 . ?
C884 H88D 0.9800 . ?
C884 H88E 0.9800 . ?
C884 H88F 0.9800 . ?
O891 C892 1.213(13) . ?
C892 C893 1.496(14) . ?
C892 C894 1.497(14) . ?
C893 H89A 0.9800 . ?
C893 H89B 0.9800 . ?
C893 H89C 0.9800 . ?
C894 H89D 0.9800 . ?
C894 H89E 0.9800 . ?
C894 H89F 0.9800 . ?
O911 C912 1.199(11) . ?
C912 C913 1.489(13) . ?
C912 C914 1.498(13) . ?
C913 H91A 0.9800 . ?
C913 H91B 0.9800 . ?
C913 H91C 0.9800 . ?
C914 H91D 0.9800 . ?
C914 H91E 0.9800 . ?
C914 H91F 0.9800 . ?
O921 C922 1.217(12) . ?
C922 C924 1.493(13) . ?
C922 C923 1.495(13) . ?
C923 H92A 0.9800 . ?
C923 H92B 0.9800 . ?
C923 H92C 0.9800 . ?
C924 H92D 0.9800 . ?
C924 H92E 0.9800 . ?
C924 H92F 0.9800 . ?
O931 C932 1.217(15) . ?
C932 C934 1.495(15) . ?
C932 C933 1.495(15) . ?
C933 H93A 0.9800 . ?
C933 H93B 0.9800 . ?
C933 H93C 0.9800 . ?
C934 H93D 0.9800 . ?
C934 H93E 0.9800 . ?
C934 H93F 0.9800 . ?
O941 C942 1.206(13) . ?
C942 C943 1.487(14) . ?
C942 C944 1.493(15) . ?
C943 H94A 0.9800 . ?
C943 H94B 0.9800 . ?
C943 H94C 0.9800 . ?
C944 H94D 0.9800 . ?
C944 H94E 0.9800 . ?
C944 H94F 0.9800 . ?
O936 C937 1.219(15) . ?
C937 C938 1.495(16) . ?
C937 C939 1.503(16) . ?
C938 H93G 0.9800 . ?
C938 H93H 0.9800 . ?
C938 H93I 0.9800 . ?
C939 H93J 0.9800 . ?
C939 H93K 0.9800 . ?
C939 H93L 0.9800 . ?
O946 C947 1.210(15) . ?
C947 C948 1.489(15) . ?
C947 C949 1.493(16) . ?
C948 H94G 0.9800 . ?
C948 H94H 0.9800 . ?
C948 H94I 0.9800 . ?
C949 H94J 0.9800 . ?
C949 H94K 0.9800 . ?
C949 H94L 0.9800 . ?
O951 C952 1.231(14) . ?
C952 C953 1.507(15) . ?
C952 C954 1.524(15) . ?
C953 H95A 0.9800 . ?
C953 H95B 0.9800 . ?
C953 H95C 0.9800 . ?
C954 H95D 0.9800 . ?
C954 H95E 0.9800 . ?
C954 H95F 0.9800 . ?
O961 C962 1.215(14) . ?
C962 C963 1.487(14) . ?
C962 C964 1.506(15) . ?
C963 H96A 0.9800 . ?
C963 H96B 0.9800 . ?
C963 H96C 0.9800 . ?
C964 H96D 0.9800 . ?
C964 H96E 0.9800 . ?
C964 H96F 0.9800 . ?
O971 C972 1.201(13) . ?
C972 C973 1.502(14) . ?
C972 C974 1.509(14) . ?
C973 H97A 0.9800 . ?
C973 H97B 0.9800 . ?
C973 H97C 0.9800 . ?
C974 H97D 0.9800 . ?
C974 H97E 0.9800 . ?
C974 H97F 0.9800 . ?
O981 C982 1.216(13) . ?
C982 C983 1.487(14) . ?
C982 C984 1.503(14) . ?
C983 H98A 0.9800 . ?
C983 H98B 0.9800 . ?
C983 H98C 0.9800 . ?
C984 H98D 0.9800 . ?
C984 H98E 0.9800 . ?
C984 H98F 0.9800 . ?
O991 C992 1.233(13) . ?
C992 C993 1.473(14) . ?
C992 C994 1.491(14) . ?
C993 H99A 0.9800 . ?
C993 H99B 0.9800 . ?
C993 H99C 0.9800 . ?
C994 H99D 0.9800 . ?
C994 H99E 0.9800 . ?
C994 H99F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Cr1 O723 89.1(2) . . ?
O20 Cr1 O19 92.1(2) . . ?
O723 Cr1 O19 95.8(3) . . ?
O20 Cr1 O733 176.8(2) . . ?
O723 Cr1 O733 91.9(3) . . ?
O19 Cr1 O733 90.9(2) . . ?
O20 Cr1 O741 92.2(2) . . ?
O723 Cr1 O741 175.4(3) . . ?
O19 Cr1 O741 88.5(2) . . ?
O733 Cr1 O741 86.6(3) . . ?
O20 Cr1 O751 91.8(2) . . ?
O723 Cr1 O751 86.2(3) . . ?
O19 Cr1 O751 175.6(2) . . ?
O733 Cr1 O751 85.2(3) . . ?
O741 Cr1 O751 89.4(3) . . ?
O20 Cr2 O753 92.7(2) . . ?
O20 Cr2 O771 90.8(2) . . ?
O753 Cr2 O771 87.4(2) . . ?
O20 Cr2 O743 91.2(2) . . ?
O753 Cr2 O743 91.0(2) . . ?
O771 Cr2 O743 177.5(2) . . ?
O20 Cr2 O761 175.6(2) . . ?
O753 Cr2 O761 83.8(2) . . ?
O771 Cr2 O761 91.8(3) . . ?
O743 Cr2 O761 86.1(3) . . ?
O20 Cr2 O21 91.1(2) . . ?
O753 Cr2 O21 176.2(2) . . ?
O771 Cr2 O21 92.5(2) . . ?
O743 Cr2 O21 88.9(2) . . ?
O761 Cr2 O21 92.4(2) . . ?
O781 Cr3 O791 88.1(4) . . ?
O781 Cr3 O773 90.9(4) . . ?
O791 Cr3 O773 176.8(3) . . ?
O781 Cr3 O22 99.6(5) . . ?
O791 Cr3 O22 93.7(2) . . ?
O773 Cr3 O22 89.4(2) . . ?
O781 Cr3 O763 85.2(6) . . ?
O791 Cr3 O763 85.4(3) . . ?
O773 Cr3 O763 91.6(3) . . ?
O22 Cr3 O763 175.1(3) . . ?
O781 Cr3 O21 173.6(5) . . ?
O791 Cr3 O21 86.0(3) . . ?
O773 Cr3 O21 94.8(2) . . ?
O22 Cr3 O21 83.3(2) . . ?
O763 Cr3 O21 91.8(3) . . ?
O791 Cr3 Y781 101.2(9) . . ?
O773 Cr3 Y781 77.8(8) . . ?
O22 Cr3 Y781 99.0(9) . . ?
O763 Cr3 Y781 85.9(9) . . ?
O21 Cr3 Y781 172.1(7) . . ?
O2 Cr4 O1 91.9(2) . . ?
O2 Cr4 O151 92.2(2) . . ?
O1 Cr4 O151 174.5(3) . . ?
O2 Cr4 O123 90.8(2) . . ?
O1 Cr4 O123 97.4(2) . . ?
O151 Cr4 O123 86.1(3) . . ?
O2 Cr4 O133 176.7(2) . . ?
O1 Cr4 O133 91.2(2) . . ?
O151 Cr4 O133 84.7(3) . . ?
O123 Cr4 O133 90.1(3) . . ?
O2 Cr4 O141 92.9(2) . . ?
O1 Cr4 O141 88.3(2) . . ?
O151 Cr4 O141 87.9(3) . . ?
O123 Cr4 O141 173.1(2) . . ?
O133 Cr4 O141 85.9(3) . . ?
O2 Cr5 O171 92.2(2) . . ?
O2 Cr5 O143 91.6(2) . . ?
O171 Cr5 O143 175.7(3) . . ?
O2 Cr5 O3 92.0(2) . . ?
O171 Cr5 O3 93.8(2) . . ?
O143 Cr5 O3 88.1(2) . . ?
O2 Cr5 O153 92.3(2) . . ?
O171 Cr5 O153 87.7(2) . . ?
O143 Cr5 O153 90.1(2) . . ?
O3 Cr5 O153 175.4(2) . . ?
O2 Cr5 O161 175.0(2) . . ?
O171 Cr5 O161 90.8(3) . . ?
O143 Cr5 O161 85.4(3) . . ?
O3 Cr5 O161 91.8(2) . . ?
O153 Cr5 O161 83.8(2) . . ?
O191 Cr6 O4 93.9(2) . . ?
O191 Cr6 O181 96.2(3) . . ?
O4 Cr6 O181 95.2(3) . . ?
O191 Cr6 O173 175.0(3) . . ?
O4 Cr6 O173 90.6(2) . . ?
O181 Cr6 O173 85.7(3) . . ?
O191 Cr6 O163 86.3(3) . . ?
O4 Cr6 O163 179.7(3) . . ?
O181 Cr6 O163 85.0(3) . . ?
O173 Cr6 O163 89.3(3) . . ?
O191 Cr6 O3 85.6(3) . . ?
O4 Cr6 O3 86.0(2) . . ?
O181 Cr6 O3 177.8(3) . . ?
O173 Cr6 O3 92.4(2) . . ?
O163 Cr6 O3 93.8(2) . . ?
O8 Cr7 O7 91.3(2) . . ?
O8 Cr7 O323 90.8(2) . . ?
O7 Cr7 O323 96.8(2) . . ?
O8 Cr7 O333 177.0(2) . . ?
O7 Cr7 O333 91.5(2) . . ?
O323 Cr7 O333 89.9(3) . . ?
O8 Cr7 O341 92.0(2) . . ?
O7 Cr7 O341 88.7(2) . . ?
O323 Cr7 O341 173.8(2) . . ?
O333 Cr7 O341 87.0(2) . . ?
O8 Cr7 O351 91.3(2) . . ?
O7 Cr7 O351 176.1(2) . . ?
O323 Cr7 O351 86.1(2) . . ?
O333 Cr7 O351 85.9(2) . . ?
O341 Cr7 O351 88.3(2) . . ?
O8 Cr8 O371 90.6(2) . . ?
O8 Cr8 O343 91.7(2) . . ?
O371 Cr8 O343 176.3(2) . . ?
O8 Cr8 O9 90.6(2) . . ?
O371 Cr8 O9 92.9(2) . . ?
O343 Cr8 O9 90.0(2) . . ?
O8 Cr8 O353 92.7(2) . . ?
O371 Cr8 O353 87.0(2) . . ?
O343 Cr8 O353 89.9(2) . . ?
O9 Cr8 O353 176.7(2) . . ?
O8 Cr8 O361 176.6(2) . . ?
O371 Cr8 O361 91.2(2) . . ?
O343 Cr8 O361 86.4(2) . . ?
O9 Cr8 O361 92.1(2) . . ?
O353 Cr8 O361 84.6(2) . . ?
O391 Cr9 O10 94.7(2) . . ?
O391 Cr9 O381 94.4(3) . . ?
O10 Cr9 O381 95.4(2) . . ?
O391 Cr9 O373 176.2(2) . . ?
O10 Cr9 O373 88.5(2) . . ?
O381 Cr9 O373 87.2(3) . . ?
O391 Cr9 O363 86.9(3) . . ?
O10 Cr9 O363 178.4(3) . . ?
O381 Cr9 O363 84.3(2) . . ?
O373 Cr9 O363 89.9(2) . . ?
O391 Cr9 O9 86.7(2) . . ?
O10 Cr9 O9 85.5(2) . . ?
O381 Cr9 O9 178.5(2) . . ?
O373 Cr9 O9 91.6(2) . . ?
O363 Cr9 O9 94.7(2) . . ?
O14 Cr10 O523 88.4(2) . . ?
O14 Cr10 O13 91.1(2) . . ?
O523 Cr10 O13 96.2(2) . . ?
O14 Cr10 O533 178.1(2) . . ?
O523 Cr10 O533 92.8(2) . . ?
O13 Cr10 O533 90.1(2) . . ?
O14 Cr10 O551 92.9(2) . . ?
O523 Cr10 O551 86.2(3) . . ?
O13 Cr10 O551 175.3(2) . . ?
O533 Cr10 O551 85.8(2) . . ?
O14 Cr10 O541 91.7(2) . . ?
O523 Cr10 O541 175.1(2) . . ?
O13 Cr10 O541 88.7(2) . . ?
O533 Cr10 O541 86.9(2) . . ?
O551 Cr10 O541 88.9(2) . . ?
O14 Cr11 O561 175.0(10) . . ?
O14 Cr11 O571 89.5(2) . . ?
O561 Cr11 O571 94.3(10) . . ?
O14 Cr11 O543 91.6(2) . . ?
O561 Cr11 O543 84.6(10) . . ?
O571 Cr11 O543 178.6(3) . . ?
O14 Cr11 O553 92.8(2) . . ?
O561 Cr11 O553 84.1(8) . . ?
O571 Cr11 O553 87.9(2) . . ?
O543 Cr11 O553 91.1(2) . . ?
O14 Cr11 O15 91.9(2) . . ?
O561 Cr11 O15 91.2(8) . . ?
O571 Cr11 O15 92.1(2) . . ?
O543 Cr11 O15 88.8(2) . . ?
O553 Cr11 O15 175.3(2) . . ?
O14 Cr11 Y561 172.3(15) . . ?
O571 Cr11 Y561 86.9(19) . . ?
O543 Cr11 Y561 91.9(19) . . ?
O553 Cr11 Y561 80.2(13) . . ?
O15 Cr11 Y561 95.0(13) . . ?
Y581 Cr12 Y563 77.5(19) . . ?
Y581 Cr12 O591 84.8(12) . . ?
Y563 Cr12 O591 92(2) . . ?
Y581 Cr12 O16 102.5(10) . . ?
Y563 Cr12 O16 174(2) . . ?
O591 Cr12 O16 94.2(3) . . ?
Y581 Cr12 O573 94.9(12) . . ?
Y563 Cr12 O573 83(2) . . ?
O591 Cr12 O573 175.4(3) . . ?
O16 Cr12 O573 90.4(2) . . ?
Y581 Cr12 O15 168.2(10) . . ?
Y563 Cr12 O15 95.9(18) . . ?
O591 Cr12 O15 85.7(3) . . ?
O16 Cr12 O15 85.2(2) . . ?
O573 Cr12 O15 94.0(2) . . ?
O591 Cr12 O563 81.9(10) . . ?
O16 Cr12 O563 175.1(12) . . ?
O573 Cr12 O563 93.5(10) . . ?
O15 Cr12 O563 91.6(10) . . ?
O591 Cr12 O581 98.2(6) . . ?
O16 Cr12 O581 93.8(5) . . ?
O573 Cr12 O581 82.2(6) . . ?
O15 Cr12 O581 176.0(5) . . ?
O563 Cr12 O581 89.6(11) . . ?
O721 Co1 O19 101.4(2) . . ?
O721 Co1 O731 91.1(3) . . ?
O19 Co1 O731 92.7(2) . . ?
O721 Co1 N638 89.6(3) . . ?
O19 Co1 N638 96.2(2) . . ?
O731 Co1 N638 170.8(3) . . ?
O721 Co1 N635 91.0(3) . . ?
O19 Co1 N635 166.1(3) . . ?
O731 Co1 N635 93.3(2) . . ?
N638 Co1 N635 77.5(3) . . ?
O721 Co1 O711 169.2(3) . . ?
O19 Co1 O711 88.7(2) . . ?
O731 Co1 O711 84.9(2) . . ?
N638 Co1 O711 92.8(2) . . ?
N635 Co1 O711 79.3(3) . . ?
O821 Co2 O801 91.1(2) . . ?
O821 Co2 O22 98.3(2) . . ?
O801 Co2 O22 97.0(2) . . ?
O821 Co2 O811 94.0(2) . . ?
O801 Co2 O811 92.8(2) . . ?
O22 Co2 O811 164.1(2) . . ?
O821 Co2 O813 87.4(3) . . ?
O801 Co2 O813 153.8(2) . . ?
O22 Co2 O813 109.0(2) . . ?
O811 Co2 O813 61.3(2) . . ?
O821 Co2 O21 168.1(2) . . ?
O801 Co2 O21 98.9(2) . . ?
O22 Co2 O21 74.4(2) . . ?
O811 Co2 O21 91.8(2) . . ?
O813 Co2 O21 86.3(2) . . ?
O821 Co2 C812 88.8(3) . . ?
O801 Co2 C812 123.3(3) . . ?
O22 Co2 C812 139.0(3) . . ?
O811 Co2 C812 30.8(3) . . ?
O813 Co2 C812 30.6(3) . . ?
O21 Co2 C812 90.8(2) . . ?
Y783 Co3 O823 166.3(8) . . ?
Y783 Co3 O22 98.4(8) . . ?
O823 Co3 O22 95.2(2) . . ?
O823 Co3 O783 168.5(4) . . ?
O22 Co3 O783 93.1(4) . . ?
Y783 Co3 O793 85.8(8) . . ?
O823 Co3 O793 91.9(3) . . ?
O22 Co3 O793 93.6(2) . . ?
O783 Co3 O793 95.6(5) . . ?
Y783 Co3 N831 83.3(8) . . ?
O823 Co3 N831 83.1(3) . . ?
O22 Co3 N831 178.3(3) . . ?
O783 Co3 N831 88.7(5) . . ?
O793 Co3 N831 86.2(3) . . ?
Y783 Co3 N842 88.2(8) . . ?
O823 Co3 N842 90.0(3) . . ?
O22 Co3 N842 103.7(2) . . ?
O783 Co3 N842 80.3(5) . . ?
O793 Co3 N842 162.3(3) . . ?
N831 Co3 N842 76.6(2) . . ?
O121 Co4 O131 92.3(3) . . ?
O121 Co4 O1 100.3(2) . . ?
O131 Co4 O1 92.7(2) . . ?
O121 Co4 N838 90.5(3) . . ?
O131 Co4 N838 166.9(3) . . ?
O1 Co4 N838 99.4(2) . . ?
O121 Co4 O111 170.0(3) . . ?
O131 Co4 O111 86.0(3) . . ?
O1 Co4 O111 89.6(2) . . ?
N838 Co4 O111 89.0(3) . . ?
O121 Co4 N835 89.3(3) . . ?
O131 Co4 N835 89.4(3) . . ?
O1 Co4 N835 170.1(3) . . ?
N838 Co4 N835 77.9(3) . . ?
O111 Co4 N835 80.9(3) . . ?
O201 Co5 O221 92.3(2) . . ?
O201 Co5 O4 97.9(2) . . ?
O221 Co5 O4 97.4(2) . . ?
O201 Co5 O213 154.8(2) . . ?
O221 Co5 O213 91.3(2) . . ?
O4 Co5 O213 106.4(2) . . ?
O201 Co5 O211 93.8(2) . . ?
O221 Co5 O211 90.5(2) . . ?
O4 Co5 O211 165.6(2) . . ?
O213 Co5 O211 61.3(2) . . ?
O201 Co5 O3 94.5(2) . . ?
O221 Co5 O3 171.0(2) . . ?
O4 Co5 O3 75.8(2) . . ?
O213 Co5 O3 85.0(2) . . ?
O211 Co5 O3 94.9(2) . . ?
O201 Co5 C212 125.0(3) . . ?
O221 Co5 C212 87.5(3) . . ?
O4 Co5 C212 136.7(3) . . ?
O213 Co5 C212 30.3(3) . . ?
O211 Co5 C212 31.3(2) . . ?
O3 Co5 C212 93.5(2) . . ?
O223 Co6 O183 167.9(2) . . ?
O223 Co6 O4 94.0(2) . . ?
O183 Co6 O4 96.5(2) . . ?
O223 Co6 O193 92.6(3) . . ?
O183 Co6 O193 92.2(3) . . ?
O4 Co6 O193 96.3(2) . . ?
O223 Co6 N231 80.8(3) . . ?
O183 Co6 N231 88.1(3) . . ?
O4 Co6 N231 172.5(2) . . ?
O193 Co6 N231 89.5(2) . . ?
O223 Co6 N242 89.4(3) . . ?
O183 Co6 N242 83.2(3) . . ?
O4 Co6 N242 98.0(2) . . ?
O193 Co6 N242 165.4(2) . . ?
N231 Co6 N242 76.6(2) . . ?
O321 Co7 O331 91.0(3) . . ?
O321 Co7 O7 99.0(2) . . ?
O331 Co7 O7 92.1(2) . . ?
O321 Co7 N238 92.0(3) . . ?
O331 Co7 N238 168.8(3) . . ?
O7 Co7 N238 98.0(2) . . ?
O321 Co7 O311 172.4(2) . . ?
O331 Co7 O311 88.7(2) . . ?
O7 Co7 O311 88.6(2) . . ?
N238 Co7 O311 86.9(2) . . ?
O321 Co7 N235 92.3(2) . . ?
O331 Co7 N235 91.7(2) . . ?
O7 Co7 N235 168.0(2) . . ?
N238 Co7 N235 77.4(3) . . ?
O311 Co7 N235 80.2(2) . . ?
O401 Co8 O421 92.0(2) . . ?
O401 Co8 O10 97.9(2) . . ?
O421 Co8 O10 98.0(2) . . ?
O401 Co8 O413 157.0(2) . . ?
O421 Co8 O413 91.5(2) . . ?
O10 Co8 O413 104.1(2) . . ?
O401 Co8 O411 95.6(2) . . ?
O421 Co8 O411 89.9(2) . . ?
O10 Co8 O411 164.0(2) . . ?
O413 Co8 O411 61.7(2) . . ?
O401 Co8 O9 97.0(2) . . ?
O421 Co8 O9 169.3(2) . . ?
O10 Co8 O9 75.03(19) . . ?
O413 Co8 O9 82.5(2) . . ?
O411 Co8 O9 95.0(2) . . ?
O401 Co8 C412 126.8(3) . . ?
O421 Co8 C412 87.6(3) . . ?
O10 Co8 C412 134.8(3) . . ?
O413 Co8 C412 30.7(3) . . ?
O411 Co8 C412 31.2(3) . . ?
O9 Co8 C412 91.7(2) . . ?
O423 Co9 O10 94.6(2) . . ?
O423 Co9 O383 167.0(2) . . ?
O10 Co9 O383 97.4(2) . . ?
O423 Co9 O393 94.4(2) . . ?
O10 Co9 O393 97.3(2) . . ?
O383 Co9 O393 89.1(2) . . ?
O423 Co9 N431 80.0(2) . . ?
O10 Co9 N431 171.7(2) . . ?
O383 Co9 N431 87.5(2) . . ?
O393 Co9 N431 89.4(2) . . ?
O423 Co9 N442 89.0(2) . . ?
O10 Co9 N442 96.3(2) . . ?
O383 Co9 N442 84.7(3) . . ?
O393 Co9 N442 165.7(2) . . ?
N431 Co9 N442 77.5(2) . . ?
O521 Co10 O531 92.7(2) . . ?
O521 Co10 O13 102.2(2) . . ?
O531 Co10 O13 91.6(2) . . ?
O521 Co10 N438 89.9(2) . . ?
O531 Co10 N438 170.8(2) . . ?
O13 Co10 N438 96.5(2) . . ?
O521 Co10 N435 92.6(2) . . ?
O531 Co10 N435 92.7(2) . . ?
O13 Co10 N435 164.4(2) . . ?
N438 Co10 N435 78.4(2) . . ?
O521 Co10 O511 169.9(2) . . ?
O531 Co10 O511 86.1(2) . . ?
O13 Co10 O511 87.9(2) . . ?
N438 Co10 O511 89.9(2) . . ?
N435 Co10 O511 77.4(2) . . ?
O601 Co11 O621 91.3(2) . . ?
O601 Co11 O611 94.1(2) . . ?
O621 Co11 O611 92.4(2) . . ?
O601 Co11 O16 98.1(2) . . ?
O621 Co11 O16 98.8(2) . . ?
O611 Co11 O16 163.2(2) . . ?
O601 Co11 O613 155.3(2) . . ?
O621 Co11 O613 87.5(2) . . ?
O611 Co11 O613 61.4(2) . . ?
O16 Co11 O613 106.4(2) . . ?
O601 Co11 O15 98.7(2) . . ?
O621 Co11 O15 168.7(2) . . ?
O611 Co11 O15 92.3(2) . . ?
O16 Co11 O15 74.6(2) . . ?
O613 Co11 O15 85.7(2) . . ?
O601 Co11 C612 125.1(3) . . ?
O621 Co11 C612 88.0(3) . . ?
O611 Co11 C612 31.2(3) . . ?
O16 Co11 C612 136.3(3) . . ?
O613 Co11 C612 30.3(3) . . ?
O15 Co11 C612 90.7(2) . . ?
Y583 Co12 O623 171.0(17) . . ?
Y583 Co12 O16 92(2) . . ?
O623 Co12 O16 96.7(2) . . ?
Y583 Co12 O593 88(3) . . ?
O623 Co12 O593 92.0(3) . . ?
O16 Co12 O593 95.9(2) . . ?
O623 Co12 O583 164.8(5) . . ?
O16 Co12 O583 96.4(12) . . ?
O593 Co12 O583 94.3(18) . . ?
Y583 Co12 N631 90.3(19) . . ?
O623 Co12 N631 80.7(2) . . ?
O16 Co12 N631 175.2(2) . . ?
O593 Co12 N631 88.3(2) . . ?
O583 Co12 N631 85.7(11) . . ?
Y583 Co12 N642 86(3) . . ?
O623 Co12 N642 91.2(3) . . ?
O16 Co12 N642 99.2(2) . . ?
O593 Co12 N642 164.1(2) . . ?
O583 Co12 N642 79.1(15) . . ?
N631 Co12 N642 76.8(2) . . ?
Cr4 O1 Co4 115.2(3) . . ?
Cr4 O1 H1 120.5 . . ?
Co4 O1 H1 113.4 . . ?
Cr5 O2 Cr4 122.8(3) . . ?
Cr5 O2 H2 112.1 . . ?
Cr4 O2 H2 124.0 . . ?
Cr5 O3 Cr6 119.5(3) . . ?
Cr5 O3 Co5 129.8(3) . . ?
Cr6 O3 Co5 95.3(2) . . ?
Cr5 O3 H3 118.9 . . ?
Cr6 O3 H3 99.5 . . ?
Co5 O3 H3 85.8 . . ?
Cr6 O4 Co6 114.3(3) . . ?
Cr6 O4 Co5 102.5(2) . . ?
Co6 O4 Co5 116.7(3) . . ?
Cr6 O4 H4 107.6 . . ?
Co6 O4 H4 107.6 . . ?
Co5 O4 H4 107.6 . . ?
Cr7 O7 Co7 115.8(3) . . ?
Cr7 O7 H7 102.4 . . ?
Co7 O7 H7 92.4 . . ?
Cr8 O8 Cr7 122.6(3) . . ?
Cr8 O8 H8 111.8 . . ?
Cr7 O8 H8 123.8 . . ?
Cr8 O9 Cr9 119.1(3) . . ?
Cr8 O9 Co8 130.5(3) . . ?
Cr9 O9 Co8 95.3(2) . . ?
Cr8 O9 H9 108.9 . . ?
Cr9 O9 H9 94.3 . . ?
Co8 O9 H9 102.2 . . ?
Cr9 O10 Co9 113.5(3) . . ?
Cr9 O10 Co8 104.1(2) . . ?
Co9 O10 Co8 116.4(3) . . ?
Cr9 O10 H10 107.5 . . ?
Co9 O10 H10 107.5 . . ?
Co8 O10 H10 107.5 . . ?
Cr10 O13 Co10 114.0(3) . . ?
Cr10 O13 H13 109.3 . . ?
Co10 O13 H13 108.7 . . ?
Cr11 O14 Cr10 123.4(3) . . ?
Cr11 O14 H14 123.8 . . ?
Cr10 O14 H14 108.7 . . ?
Cr11 O15 Cr12 118.8(3) . . ?
Cr11 O15 Co11 126.2(3) . . ?
Cr12 O15 Co11 95.6(2) . . ?
Cr11 O15 H15 105.3 . . ?
Cr12 O15 H15 96.9 . . ?
Co11 O15 H15 110.4 . . ?
Cr12 O16 Co12 113.8(3) . . ?
Cr12 O16 Co11 103.2(2) . . ?
Co12 O16 Co11 115.9(2) . . ?
Cr12 O16 H16 107.9 . . ?
Co12 O16 H16 107.9 . . ?
Co11 O16 H16 107.9 . . ?
Cr1 O19 Co1 114.5(3) . . ?
Cr1 O19 H19 113.7 . . ?
Co1 O19 H19 123.2 . . ?
Cr1 O20 Cr2 123.7(3) . . ?
Cr1 O20 H20 124.3 . . ?
Cr2 O20 H20 105.4 . . ?
Cr2 O21 Cr3 117.9(3) . . ?
Cr2 O21 Co2 126.3(3) . . ?
Cr3 O21 Co2 96.8(2) . . ?
Cr2 O21 H21 106.6 . . ?
Cr3 O21 H21 102.8 . . ?
Co2 O21 H21 103.6 . . ?
Cr3 O22 Co3 113.1(3) . . ?
Cr3 O22 Co2 102.6(2) . . ?
Co3 O22 Co2 119.2(3) . . ?
Cr3 O22 H22 107.1 . . ?
Co3 O22 H22 107.1 . . ?
Co2 O22 H22 107.1 . . ?
C112 O111 Co4 123.7(6) . . ?
O111 C112 O113 123.3(9) . . ?
O111 C112 X114 133.4(15) . . ?
O113 C112 X114 103.3(15) . . ?
O111 C112 C114 118.1(10) . . ?
O113 C112 C114 118.6(10) . . ?
C112 O113 H113 109.5 . . ?
C115 C114 C116 109.7(12) . . ?
C115 C114 C112 109.1(11) . . ?
C116 C114 C112 110.7(11) . . ?
C115 C114 C117 108.3(13) . . ?
C116 C114 C117 111.3(13) . . ?
C112 C114 C117 107.7(11) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C114 C117 H11G 109.5 . . ?
C114 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C114 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C112 X114 X115 120(2) . . ?
C112 X114 X116 109(2) . . ?
X115 X114 X116 109.8(17) . . ?
C112 X114 X117 99(2) . . ?
X115 X114 X117 108.6(17) . . ?
X116 X114 X117 110.4(18) . . ?
X114 X115 H11J 109.5 . . ?
X114 X115 H11K 109.5 . . ?
H11J X115 H11K 109.5 . . ?
X114 X115 H11L 109.5 . . ?
H11J X115 H11L 109.5 . . ?
H11K X115 H11L 109.5 . . ?
X114 X116 H11M 109.5 . . ?
X114 X116 H11N 109.5 . . ?
H11M X116 H11N 109.5 . . ?
X114 X116 H11O 109.5 . . ?
H11M X116 H11O 109.5 . . ?
H11N X116 H11O 109.5 . . ?
X114 X117 H11P 109.5 . . ?
X114 X117 H11Q 109.5 . . ?
H11P X117 H11Q 109.5 . . ?
X114 X117 H11R 109.5 . . ?
H11P X117 H11R 109.5 . . ?
H11Q X117 H11R 109.5 . . ?
C122 O121 Co4 130.5(6) . . ?
O121 C122 O123 125.5(8) . . ?
O121 C122 C124 118.5(8) . . ?
O123 C122 C124 115.9(8) . . ?
C122 O123 Cr4 134.7(6) . . ?
C125 C124 C122 111.3(8) . . ?
C125 C124 C127 109.4(8) . . ?
C122 C124 C127 111.2(8) . . ?
C125 C124 C126 110.0(9) . . ?
C122 C124 C126 105.8(8) . . ?
C127 C124 C126 109.1(9) . . ?
C124 C125 H12A 109.5 . . ?
C124 C125 H12B 109.5 . . ?
H12A C125 H12B 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C124 C127 H12G 109.5 . . ?
C124 C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
C124 C127 H12I 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C132 O131 Co4 128.8(6) . . ?
O131 C132 O133 125.7(8) . . ?
O131 C132 C134 118.1(8) . . ?
O133 C132 C134 116.2(9) . . ?
C132 O133 Cr4 138.2(6) . . ?
C136 C134 C135 116.0(11) . . ?
C136 C134 C132 111.4(9) . . ?
C135 C134 C132 106.6(9) . . ?
C136 C134 C137 108.3(10) . . ?
C135 C134 C137 103.7(10) . . ?
C132 C134 C137 110.4(9) . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C134 C136 H13D 109.5 . . ?
C134 C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C134 C136 H13F 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C134 C137 H13G 109.5 . . ?
C134 C137 H13H 109.5 . . ?
H13G C137 H13H 109.5 . . ?
C134 C137 H13I 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C142 O141 Cr4 135.4(6) . . ?
O141 C142 O143 125.4(8) . . ?
O141 C142 C144 118.4(8) . . ?
O143 C142 C144 116.1(8) . . ?
C142 O143 Cr5 125.7(6) . . ?
C147 C144 C146 112.1(10) . . ?
C147 C144 C145 109.1(10) . . ?
C146 C144 C145 108.2(11) . . ?
C147 C144 C142 111.1(8) . . ?
C146 C144 C142 111.1(9) . . ?
C145 C144 C142 104.8(8) . . ?
C144 C145 H14A 109.5 . . ?
C144 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
C144 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C144 C146 H14D 109.5 . . ?
C144 C146 H14E 109.5 . . ?
H14D C146 H14E 109.5 . . ?
C144 C146 H14F 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C144 C147 H14G 109.5 . . ?
C144 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C144 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C152 O151 Cr4 128.4(5) . . ?
O151 C152 O153 125.4(8) . . ?
O151 C152 C154 117.5(8) . . ?
O153 C152 C154 117.1(8) . . ?
C152 O153 Cr5 135.9(5) . . ?
C152 C154 C157 112.0(7) . . ?
C152 C154 C156 106.4(7) . . ?
C157 C154 C156 110.2(8) . . ?
C152 C154 C155 109.5(8) . . ?
C157 C154 C155 109.5(9) . . ?
C156 C154 C155 109.2(9) . . ?
C154 C155 H15A 109.5 . . ?
C154 C155 H15B 109.5 . . ?
H15A C155 H15B 109.5 . . ?
C154 C155 H15C 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C154 C156 H15D 109.5 . . ?
C154 C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
C154 C156 H15F 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C154 C157 H15G 109.5 . . ?
C154 C157 H15H 109.5 . . ?
H15G C157 H15H 109.5 . . ?
C154 C157 H15I 109.5 . . ?
H15G C157 H15I 109.5 . . ?
H15H C157 H15I 109.5 . . ?
C162 O161 Cr5 135.1(5) . . ?
O161 C162 O163 124.8(8) . . ?
O161 C162 X164 110.8(12) . . ?
O163 C162 X164 124.4(12) . . ?
O161 C162 C164 122.1(9) . . ?
O163 C162 C164 112.9(9) . . ?
C162 O163 Cr6 135.2(6) . . ?
C167 C164 C165 112.2(15) . . ?
C167 C164 C162 108.8(12) . . ?
C165 C164 C162 108.2(12) . . ?
C167 C164 C166 109.3(12) . . ?
C165 C164 C166 110.1(14) . . ?
C162 C164 C166 108.2(13) . . ?
C164 C165 H16J 109.5 . . ?
C164 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C164 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C164 C166 H16M 109.5 . . ?
C164 C166 H16N 109.5 . . ?
H16M C166 H16N 109.5 . . ?
C164 C166 H16O 109.5 . . ?
H16M C166 H16O 109.5 . . ?
H16N C166 H16O 109.5 . . ?
C164 C167 H16P 109.5 . . ?
C164 C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
C164 C167 H16R 109.5 . . ?
H16P C167 H16R 109.5 . . ?
H16Q C167 H16R 109.5 . . ?
C162 X164 X167 114.5(19) . . ?
C162 X164 X165 103.8(19) . . ?
X167 X164 X165 111.1(17) . . ?
C162 X164 X166 107(2) . . ?
X167 X164 X166 110.3(15) . . ?
X165 X164 X166 110.1(17) . . ?
X164 X165 H16A 109.5 . . ?
X164 X165 H16B 109.5 . . ?
H16A X165 H16B 109.5 . . ?
X164 X165 H16C 109.5 . . ?
H16A X165 H16C 109.5 . . ?
H16B X165 H16C 109.5 . . ?
X164 X166 H16D 109.5 . . ?
X164 X166 H16E 109.5 . . ?
H16D X166 H16E 109.5 . . ?
X164 X166 H16F 109.5 . . ?
H16D X166 H16F 109.5 . . ?
H16E X166 H16F 109.5 . . ?
X164 X167 H16G 109.5 . . ?
X164 X167 H16H 109.5 . . ?
H16G X167 H16H 109.5 . . ?
X164 X167 H16I 109.5 . . ?
H16G X167 H16I 109.5 . . ?
H16H X167 H16I 109.5 . . ?
C172 O171 Cr5 136.0(5) . . ?
O173 C172 O171 124.6(8) . . ?
O173 C172 C174 117.2(8) . . ?
O171 C172 C174 118.0(7) . . ?
C172 O173 Cr6 134.1(6) . . ?
C172 C174 C175 111.4(8) . . ?
C172 C174 C177 105.6(8) . . ?
C175 C174 C177 108.8(9) . . ?
C172 C174 C176 111.1(8) . . ?
C175 C174 C176 110.9(9) . . ?
C177 C174 C176 108.9(9) . . ?
C174 C175 H17A 109.5 . . ?
C174 C175 H17B 109.5 . . ?
H17A C175 H17B 109.5 . . ?
C174 C175 H17C 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C174 C176 H17D 109.5 . . ?
C174 C176 H17E 109.5 . . ?
H17D C176 H17E 109.5 . . ?
C174 C176 H17F 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C174 C177 H17G 109.5 . . ?
C174 C177 H17H 109.5 . . ?
H17G C177 H17H 109.5 . . ?
C174 C177 H17I 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C182 O181 Cr6 135.7(6) . . ?
O181 C182 O183 124.8(9) . . ?
O181 C182 C184 117.5(9) . . ?
O183 C182 C184 117.8(8) . . ?
C182 O183 Co6 130.8(6) . . ?
C187 C184 C186 115.4(13) . . ?
C187 C184 C185 105.2(10) . . ?
C186 C184 C185 109.8(11) . . ?
C187 C184 C182 110.7(9) . . ?
C186 C184 C182 107.9(9) . . ?
C185 C184 C182 107.5(10) . . ?
C184 C185 H18A 109.5 . . ?
C184 C185 H18B 109.5 . . ?
H18A C185 H18B 109.5 . . ?
C184 C185 H18C 109.5 . . ?
H18A C185 H18C 109.5 . . ?
H18B C185 H18C 109.5 . . ?
C184 C186 H18D 109.5 . . ?
C184 C186 H18E 109.5 . . ?
H18D C186 H18E 109.5 . . ?
C184 C186 H18F 109.5 . . ?
H18D C186 H18F 109.5 . . ?
H18E C186 H18F 109.5 . . ?
C184 C187 H18G 109.5 . . ?
C184 C187 H18H 109.5 . . ?
H18G C187 H18H 109.5 . . ?
C184 C187 H18I 109.5 . . ?
H18G C187 H18I 109.5 . . ?
H18H C187 H18I 109.5 . . ?
C192 O191 Cr6 139.7(6) . . ?
O193 C192 O191 124.9(9) . . ?
O193 C192 C194 120.4(9) . . ?
O191 C192 C194 114.6(8) . . ?
C192 O193 Co6 128.1(6) . . ?
C195 C194 C196 112.2(11) . . ?
C195 C194 C192 106.9(11) . . ?
C196 C194 C192 111.3(9) . . ?
C195 C194 C197 108.5(11) . . ?
C196 C194 C197 109.6(12) . . ?
C192 C194 C197 108.2(9) . . ?
C194 C195 H19A 109.5 . . ?
C194 C195 H19B 109.5 . . ?
H19A C195 H19B 109.5 . . ?
C194 C195 H19C 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
C194 C196 H19D 109.5 . . ?
C194 C196 H19E 109.5 . . ?
H19D C196 H19E 109.5 . . ?
C194 C196 H19F 109.5 . . ?
H19D C196 H19F 109.5 . . ?
H19E C196 H19F 109.5 . . ?
C194 C197 H19G 109.5 . . ?
C194 C197 H19H 109.5 . . ?
H19G C197 H19H 109.5 . . ?
C194 C197 H19I 109.5 . . ?
H19G C197 H19I 109.5 . . ?
H19H C197 H19I 109.5 . . ?
C202 O201 Co5 121.1(5) . . ?
O203 C202 O201 124.5(8) . . ?
O203 C202 C204 116.6(8) . . ?
O201 C202 C204 118.9(8) . . ?
C205 C204 C207 111.2(10) . . ?
C205 C204 C202 108.8(8) . . ?
C207 C204 C202 111.8(7) . . ?
C205 C204 C206 108.2(11) . . ?
C207 C204 C206 108.0(9) . . ?
C202 C204 C206 108.7(8) . . ?
C204 C205 H20A 109.5 . . ?
C204 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C204 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C204 C206 H20D 109.5 . . ?
C204 C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
C204 C206 H20F 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C204 C207 H20G 109.5 . . ?
C204 C207 H20H 109.5 . . ?
H20G C207 H20H 109.5 . . ?
C204 C207 H20I 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
C212 O211 Co5 87.4(5) . . ?
O213 C212 O211 118.7(8) . . ?
O213 C212 C214 121.7(8) . . ?
O211 C212 C214 119.6(8) . . ?
O213 C212 Co5 58.6(5) . . ?
O211 C212 Co5 61.3(4) . . ?
C214 C212 Co5 168.9(7) . . ?
C212 O213 Co5 91.1(5) . . ?
C212 C214 C216 107.4(8) . . ?
C212 C214 C215 110.9(8) . . ?
C216 C214 C215 110.9(9) . . ?
C212 C214 C217 109.1(8) . . ?
C216 C214 C217 109.7(9) . . ?
C215 C214 C217 108.8(9) . . ?
C214 C215 H21A 109.5 . . ?
C214 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
C214 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C214 C216 H21D 109.5 . . ?
C214 C216 H21E 109.5 . . ?
H21D C216 H21E 109.5 . . ?
C214 C216 H21F 109.5 . . ?
H21D C216 H21F 109.5 . . ?
H21E C216 H21F 109.5 . . ?
C214 C217 H21G 109.5 . . ?
C214 C217 H21H 109.5 . . ?
H21G C217 H21H 109.5 . . ?
C214 C217 H21I 109.5 . . ?
H21G C217 H21I 109.5 . . ?
H21H C217 H21I 109.5 . . ?
C222 O221 Co5 123.5(5) . . ?
O223 C222 O221 126.8(8) . . ?
O223 C222 C224 116.3(8) . . ?
O221 C222 C224 116.9(8) . . ?
C222 O223 Co6 140.3(6) . . ?
C226 C224 C222 109.1(9) . . ?
C226 C224 C225 110.7(10) . . ?
C222 C224 C225 111.5(8) . . ?
C226 C224 C227 111.1(10) . . ?
C222 C224 C227 107.8(9) . . ?
C225 C224 C227 106.5(10) . . ?
C224 C225 H22A 109.5 . . ?
C224 C225 H22B 109.5 . . ?
H22A C225 H22B 109.5 . . ?
C224 C225 H22C 109.5 . . ?
H22A C225 H22C 109.5 . . ?
H22B C225 H22C 109.5 . . ?
C224 C226 H22D 109.5 . . ?
C224 C226 H22E 109.5 . . ?
H22D C226 H22E 109.5 . . ?
C224 C226 H22F 109.5 . . ?
H22D C226 H22F 109.5 . . ?
H22E C226 H22F 109.5 . . ?
C224 C227 H22G 109.5 . . ?
C224 C227 H22H 109.5 . . ?
H22G C227 H22H 109.5 . . ?
C224 C227 H22I 109.5 . . ?
H22G C227 H22I 109.5 . . ?
H22H C227 H22I 109.5 . . ?
C232 N231 C236 117.1(7) . . ?
C232 N231 Co6 128.7(6) . . ?
C236 N231 Co6 113.5(5) . . ?
N231 C232 C233 122.1(8) . . ?
N231 C232 H232 118.9 . . ?
C233 C232 H232 118.9 . . ?
C234 C233 C232 117.4(8) . . ?
C234 C233 H233 121.3 . . ?
C232 C233 H233 121.3 . . ?
N235 C234 C233 121.3(8) . . ?
N235 C234 H234 119.4 . . ?
C233 C234 H234 119.4 . . ?
C234 N235 C236 116.4(7) . . ?
C234 N235 Co7 129.3(6) . . ?
C236 N235 Co7 113.8(5) . . ?
N231 C236 N235 125.6(7) . . ?
N231 C236 C237 118.4(7) . . ?
N235 C236 C237 116.0(7) . . ?
N242 C237 N238 126.8(7) . . ?
N242 C237 C236 117.4(7) . . ?
N238 C237 C236 115.8(7) . . ?
C237 N238 C239 115.8(7) . . ?
C237 N238 Co7 116.1(5) . . ?
C239 N238 Co7 128.1(6) . . ?
N238 C239 C240 122.8(8) . . ?
N238 C239 H239 118.6 . . ?
C240 C239 H239 118.6 . . ?
C239 C240 C241 116.7(8) . . ?
C239 C240 H240 121.7 . . ?
C241 C240 H240 121.7 . . ?
N242 C241 C240 121.1(7) . . ?
N242 C241 H241 119.5 . . ?
C240 C241 H241 119.5 . . ?
C237 N242 C241 116.8(7) . . ?
C237 N242 Co6 113.8(5) . . ?
C241 N242 Co6 129.1(5) . . ?
C312 O311 Co7 126.0(6) . . ?
O311 C312 O313 120.8(9) . . ?
O311 C312 C314 121.9(9) . . ?
O313 C312 C314 117.3(9) . . ?
C312 O313 H313 109.5 . . ?
C312 C314 C316 109.4(9) . . ?
C312 C314 C315 112.0(9) . . ?
C316 C314 C315 110.4(10) . . ?
C312 C314 C317 104.7(9) . . ?
C316 C314 C317 110.5(10) . . ?
C315 C314 C317 109.7(9) . . ?
C314 C315 H31A 109.5 . . ?
C314 C315 H31B 109.5 . . ?
H31A C315 H31B 109.5 . . ?
C314 C315 H31C 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
C314 C316 H31D 109.5 . . ?
C314 C316 H31E 109.5 . . ?
H31D C316 H31E 109.5 . . ?
C314 C316 H31F 109.5 . . ?
H31D C316 H31F 109.5 . . ?
H31E C316 H31F 109.5 . . ?
C314 C317 H31G 109.5 . . ?
C314 C317 H31H 109.5 . . ?
H31G C317 H31H 109.5 . . ?
C314 C317 H31I 109.5 . . ?
H31G C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C322 O321 Co7 130.5(6) . . ?
O321 C322 O323 124.7(8) . . ?
O321 C322 C324 118.6(8) . . ?
O323 C322 C324 116.7(7) . . ?
C322 O323 Cr7 134.5(6) . . ?
C325 C324 C322 111.9(8) . . ?
C325 C324 C326 111.4(8) . . ?
C322 C324 C326 110.8(7) . . ?
C325 C324 C327 108.9(8) . . ?
C322 C324 C327 104.1(7) . . ?
C326 C324 C327 109.5(8) . . ?
C324 C325 H32A 109.5 . . ?
C324 C325 H32B 109.5 . . ?
H32A C325 H32B 109.5 . . ?
C324 C325 H32C 109.5 . . ?
H32A C325 H32C 109.5 . . ?
H32B C325 H32C 109.5 . . ?
C324 C326 H32D 109.5 . . ?
C324 C326 H32E 109.5 . . ?
H32D C326 H32E 109.5 . . ?
C324 C326 H32F 109.5 . . ?
H32D C326 H32F 109.5 . . ?
H32E C326 H32F 109.5 . . ?
C324 C327 H32G 109.5 . . ?
C324 C327 H32H 109.5 . . ?
H32G C327 H32H 109.5 . . ?
C324 C327 H32I 109.5 . . ?
H32G C327 H32I 109.5 . . ?
H32H C327 H32I 109.5 . . ?
C332 O331 Co7 128.9(6) . . ?
O333 C332 O331 125.5(8) . . ?
O333 C332 C334 117.2(7) . . ?
O331 C332 C334 117.2(8) . . ?
C332 O333 Cr7 139.4(5) . . ?
C336 C334 C337 112.3(9) . . ?
C336 C334 C335 109.0(9) . . ?
C337 C334 C335 110.5(9) . . ?
C336 C334 C332 109.0(8) . . ?
C337 C334 C332 105.7(8) . . ?
C335 C334 C332 110.3(7) . . ?
C334 C335 H33A 109.5 . . ?
C334 C335 H33B 109.5 . . ?
H33A C335 H33B 109.5 . . ?
C334 C335 H33C 109.5 . . ?
H33A C335 H33C 109.5 . . ?
H33B C335 H33C 109.5 . . ?
C334 C336 H33D 109.5 . . ?
C334 C336 H33E 109.5 . . ?
H33D C336 H33E 109.5 . . ?
C334 C336 H33F 109.5 . . ?
H33D C336 H33F 109.5 . . ?
H33E C336 H33F 109.5 . . ?
C334 C337 H33G 109.5 . . ?
C334 C337 H33H 109.5 . . ?
H33G C337 H33H 109.5 . . ?
C334 C337 H33I 109.5 . . ?
H33G C337 H33I 109.5 . . ?
H33H C337 H33I 109.5 . . ?
C342 O341 Cr7 136.3(5) . . ?
O341 C342 O343 126.2(7) . . ?
O341 C342 C344 119.7(7) . . ?
O343 C342 C344 113.8(7) . . ?
C342 O343 Cr8 123.9(5) . . ?
C347 C344 C346 111.4(9) . . ?
C347 C344 C345 109.1(10) . . ?
C346 C344 C345 109.7(10) . . ?
C347 C344 C342 106.3(8) . . ?
C346 C344 C342 109.6(7) . . ?
C345 C344 C342 110.6(7) . . ?
C344 C345 H34A 109.5 . . ?
C344 C345 H34B 109.5 . . ?
H34A C345 H34B 109.5 . . ?
C344 C345 H34C 109.5 . . ?
H34A C345 H34C 109.5 . . ?
H34B C345 H34C 109.5 . . ?
C344 C346 H34D 109.5 . . ?
C344 C346 H34E 109.5 . . ?
H34D C346 H34E 109.5 . . ?
C344 C346 H34F 109.5 . . ?
H34D C346 H34F 109.5 . . ?
H34E C346 H34F 109.5 . . ?
C344 C347 H34G 109.5 . . ?
C344 C347 H34H 109.5 . . ?
H34G C347 H34H 109.5 . . ?
C344 C347 H34I 109.5 . . ?
H34G C347 H34I 109.5 . . ?
H34H C347 H34I 109.5 . . ?
C352 O351 Cr7 127.2(5) . . ?
O353 C352 O351 125.9(7) . . ?
O353 C352 C354 117.6(7) . . ?
O351 C352 C354 116.5(7) . . ?
C352 O353 Cr8 135.3(5) . . ?
C357 C354 C356 111.0(9) . . ?
C357 C354 C352 112.1(8) . . ?
C356 C354 C352 109.5(8) . . ?
C357 C354 C355 109.5(10) . . ?
C356 C354 C355 109.3(9) . . ?
C352 C354 C355 105.3(8) . . ?
C354 C355 H35A 109.5 . . ?
C354 C355 H35B 109.5 . . ?
H35A C355 H35B 109.5 . . ?
C354 C355 H35C 109.5 . . ?
H35A C355 H35C 109.5 . . ?
H35B C355 H35C 109.5 . . ?
C354 C356 H35D 109.5 . . ?
C354 C356 H35E 109.5 . . ?
H35D C356 H35E 109.5 . . ?
C354 C356 H35F 109.5 . . ?
H35D C356 H35F 109.5 . . ?
H35E C356 H35F 109.5 . . ?
C354 C357 H35G 109.5 . . ?
C354 C357 H35H 109.5 . . ?
H35G C357 H35H 109.5 . . ?
C354 C357 H35I 109.5 . . ?
H35G C357 H35I 109.5 . . ?
H35H C357 H35I 109.5 . . ?
C362 O361 Cr8 130.8(5) . . ?
O361 C362 O363 125.9(7) . . ?
O361 C362 C364 118.8(7) . . ?
O363 C362 C364 115.2(7) . . ?
C362 O363 Cr9 134.4(5) . . ?
C366 C364 C367 110.7(8) . . ?
C366 C364 C365 110.5(8) . . ?
C367 C364 C365 109.9(9) . . ?
C366 C364 C362 111.0(7) . . ?
C367 C364 C362 106.6(7) . . ?
C365 C364 C362 108.0(7) . . ?
C364 C365 H36A 109.5 . . ?
C364 C365 H36B 109.5 . . ?
H36A C365 H36B 109.5 . . ?
C364 C365 H36C 109.5 . . ?
H36A C365 H36C 109.5 . . ?
H36B C365 H36C 109.5 . . ?
C364 C366 H36D 109.5 . . ?
C364 C366 H36E 109.5 . . ?
H36D C366 H36E 109.5 . . ?
C364 C366 H36F 109.5 . . ?
H36D C366 H36F 109.5 . . ?
H36E C366 H36F 109.5 . . ?
C364 C367 H36G 109.5 . . ?
C364 C367 H36H 109.5 . . ?
H36G C367 H36H 109.5 . . ?
C364 C367 H36I 109.5 . . ?
H36G C367 H36I 109.5 . . ?
H36H C367 H36I 109.5 . . ?
C372 O371 Cr8 136.9(5) . . ?
O373 C372 O371 125.0(7) . . ?
O373 C372 C374 120.2(7) . . ?
O371 C372 C374 114.8(7) . . ?
C372 O373 Cr9 130.8(5) . . ?
C372 C374 C377 110.7(7) . . ?
C372 C374 C375 107.7(7) . . ?
C377 C374 C375 111.6(8) . . ?
C372 C374 C376 106.9(7) . . ?
C377 C374 C376 110.2(8) . . ?
C375 C374 C376 109.7(8) . . ?
C374 C375 H37A 109.5 . . ?
C374 C375 H37B 109.5 . . ?
H37A C375 H37B 109.5 . . ?
C374 C375 H37C 109.5 . . ?
H37A C375 H37C 109.5 . . ?
H37B C375 H37C 109.5 . . ?
C374 C376 H37D 109.5 . . ?
C374 C376 H37E 109.5 . . ?
H37D C376 H37E 109.5 . . ?
C374 C376 H37F 109.5 . . ?
H37D C376 H37F 109.5 . . ?
H37E C376 H37F 109.5 . . ?
C374 C377 H37G 109.5 . . ?
C374 C377 H37H 109.5 . . ?
H37G C377 H37H 109.5 . . ?
C374 C377 H37I 109.5 . . ?
H37G C377 H37I 109.5 . . ?
H37H C377 H37I 109.5 . . ?
C382 O381 Cr9 131.0(6) . . ?
O383 C382 O381 125.3(8) . . ?
O383 C382 X384 118.3(11) . . ?
O381 C382 X384 115.8(11) . . ?
O383 C382 C384 120.2(10) . . ?
O381 C382 C384 112.9(10) . . ?
C382 O383 Co9 132.0(6) . . ?
C385 C384 C386 113.8(14) . . ?
C385 C384 C382 107.3(16) . . ?
C386 C384 C382 109.7(16) . . ?
C385 C384 C387 107.8(12) . . ?
C386 C384 C387 108.3(14) . . ?
C382 C384 C387 110.0(15) . . ?
C384 C385 H38A 109.5 . . ?
C384 C385 H38B 109.5 . . ?
H38A C385 H38B 109.5 . . ?
C384 C385 H38C 109.5 . . ?
H38A C385 H38C 109.5 . . ?
H38B C385 H38C 109.5 . . ?
C384 C386 H38D 109.5 . . ?
C384 C386 H38E 109.5 . . ?
H38D C386 H38E 109.5 . . ?
C384 C386 H38F 109.5 . . ?
H38D C386 H38F 109.5 . . ?
H38E C386 H38F 109.5 . . ?
C384 C387 H38G 109.5 . . ?
C384 C387 H38H 109.5 . . ?
H38G C387 H38H 109.5 . . ?
C384 C387 H38I 109.5 . . ?
H38G C387 H38I 109.5 . . ?
H38H C387 H38I 109.5 . . ?
X385 X384 X386 113.6(15) . . ?
X385 X384 C382 113(2) . . ?
X386 X384 C382 112(2) . . ?
X385 X384 X387 108.1(13) . . ?
X386 X384 X387 108.6(15) . . ?
C382 X384 X387 100.4(19) . . ?
X384 X385 H38J 109.5 . . ?
X384 X385 H38K 109.5 . . ?
H38J X385 H38K 109.5 . . ?
X384 X385 H38L 109.5 . . ?
H38J X385 H38L 109.5 . . ?
H38K X385 H38L 109.5 . . ?
X384 X386 H38M 109.5 . . ?
X384 X386 H38N 109.5 . . ?
H38M X386 H38N 109.5 . . ?
X384 X386 H38O 109.5 . . ?
H38M X386 H38O 109.5 . . ?
H38N X386 H38O 109.5 . . ?
X384 X387 H38P 109.5 . . ?
X384 X387 H38Q 109.5 . . ?
H38P X387 H38Q 109.5 . . ?
X384 X387 H38R 109.5 . . ?
H38P X387 H38R 109.5 . . ?
H38Q X387 H38R 109.5 . . ?
C392 O391 Cr9 140.8(6) . . ?
O393 C392 O391 125.1(8) . . ?
O393 C392 C394 120.4(8) . . ?
O391 C392 C394 114.5(8) . . ?
C392 O393 Co9 125.2(6) . . ?
C396 C394 C392 108.4(8) . . ?
C396 C394 C397 109.9(9) . . ?
C392 C394 C397 108.1(8) . . ?
C396 C394 C395 111.7(9) . . ?
C392 C394 C395 110.5(8) . . ?
C397 C394 C395 108.2(9) . . ?
C394 C395 H39A 109.5 . . ?
C394 C395 H39B 109.5 . . ?
H39A C395 H39B 109.5 . . ?
C394 C395 H39C 109.5 . . ?
H39A C395 H39C 109.5 . . ?
H39B C395 H39C 109.5 . . ?
C394 C396 H39D 109.5 . . ?
C394 C396 H39E 109.5 . . ?
H39D C396 H39E 109.5 . . ?
C394 C396 H39F 109.5 . . ?
H39D C396 H39F 109.5 . . ?
H39E C396 H39F 109.5 . . ?
C394 C397 H39G 109.5 . . ?
C394 C397 H39H 109.5 . . ?
H39G C397 H39H 109.5 . . ?
C394 C397 H39I 109.5 . . ?
H39G C397 H39I 109.5 . . ?
H39H C397 H39I 109.5 . . ?
C402 O401 Co8 119.4(5) . . ?
O403 C402 O401 123.2(8) . . ?
O403 C402 C404 119.6(7) . . ?
O401 C402 C404 117.2(7) . . ?
C406 C404 C402 113.0(7) . . ?
C406 C404 C405 111.4(8) . . ?
C402 C404 C405 110.1(8) . . ?
C406 C404 C407 109.4(8) . . ?
C402 C404 C407 105.7(7) . . ?
C405 C404 C407 107.0(8) . . ?
C404 C405 H40A 109.5 . . ?
C404 C405 H40B 109.5 . . ?
H40A C405 H40B 109.5 . . ?
C404 C405 H40C 109.5 . . ?
H40A C405 H40C 109.5 . . ?
H40B C405 H40C 109.5 . . ?
C404 C406 H40D 109.5 . . ?
C404 C406 H40E 109.5 . . ?
H40D C406 H40E 109.5 . . ?
C404 C406 H40F 109.5 . . ?
H40D C406 H40F 109.5 . . ?
H40E C406 H40F 109.5 . . ?
C404 C407 H40G 109.5 . . ?
C404 C407 H40H 109.5 . . ?
H40G C407 H40H 109.5 . . ?
C404 C407 H40I 109.5 . . ?
H40G C407 H40I 109.5 . . ?
H40H C407 H40I 109.5 . . ?
C412 O411 Co8 87.4(5) . . ?
O413 C412 O411 120.3(8) . . ?
O413 C412 C414 119.6(8) . . ?
O411 C412 C414 120.0(8) . . ?
O413 C412 Co8 59.9(4) . . ?
O411 C412 Co8 61.3(4) . . ?
C414 C412 Co8 168.8(7) . . ?
C412 O413 Co8 89.4(5) . . ?
C417 C414 C412 107.2(8) . . ?
C417 C414 C416 111.5(9) . . ?
C412 C414 C416 111.2(9) . . ?
C417 C414 C415 108.4(10) . . ?
C412 C414 C415 109.9(9) . . ?
C416 C414 C415 108.5(9) . . ?
C414 C415 H41A 109.5 . . ?
C414 C415 H41B 109.5 . . ?
H41A C415 H41B 109.5 . . ?
C414 C415 H41C 109.5 . . ?
H41A C415 H41C 109.5 . . ?
H41B C415 H41C 109.5 . . ?
C414 C416 H41D 109.5 . . ?
C414 C416 H41E 109.5 . . ?
H41D C416 H41E 109.5 . . ?
C414 C416 H41F 109.5 . . ?
H41D C416 H41F 109.5 . . ?
H41E C416 H41F 109.5 . . ?
C414 C417 H41G 109.5 . . ?
C414 C417 H41H 109.5 . . ?
H41G C417 H41H 109.5 . . ?
C414 C417 H41I 109.5 . . ?
H41G C417 H41I 109.5 . . ?
H41H C417 H41I 109.5 . . ?
C422 O421 Co8 124.5(5) . . ?
O423 C422 O421 125.6(7) . . ?
O423 C422 C424 116.9(7) . . ?
O421 C422 C424 117.5(7) . . ?
C422 O423 Co9 141.4(5) . . ?
C425 C424 C426 109.0(8) . . ?
C425 C424 C422 109.4(7) . . ?
C426 C424 C422 110.8(7) . . ?
C425 C424 C427 110.9(8) . . ?
C426 C424 C427 108.3(8) . . ?
C422 C424 C427 108.4(7) . . ?
C424 C425 H42A 109.5 . . ?
C424 C425 H42B 109.5 . . ?
H42A C425 H42B 109.5 . . ?
C424 C425 H42C 109.5 . . ?
H42A C425 H42C 109.5 . . ?
H42B C425 H42C 109.5 . . ?
C424 C426 H42D 109.5 . . ?
C424 C426 H42E 109.5 . . ?
H42D C426 H42E 109.5 . . ?
C424 C426 H42F 109.5 . . ?
H42D C426 H42F 109.5 . . ?
H42E C426 H42F 109.5 . . ?
C424 C427 H42G 109.5 . . ?
C424 C427 H42H 109.5 . . ?
H42G C427 H42H 109.5 . . ?
C424 C427 H42I 109.5 . . ?
H42G C427 H42I 109.5 . . ?
H42H C427 H42I 109.5 . . ?
C436 N431 C432 116.4(7) . . ?
C436 N431 Co9 113.2(5) . . ?
C432 N431 Co9 129.4(6) . . ?
N431 C432 C433 122.1(8) . . ?
N431 C432 H432 119.0 . . ?
C433 C432 H432 119.0 . . ?
C432 C433 C434 117.7(8) . . ?
C432 C433 H433 121.2 . . ?
C434 C433 H433 121.2 . . ?
N435 C434 C433 121.6(8) . . ?
N435 C434 H434 119.2 . . ?
C433 C434 H434 119.2 . . ?
C434 N435 C436 116.0(7) . . ?
C434 N435 Co10 129.5(6) . . ?
C436 N435 Co10 113.3(5) . . ?
N431 C436 N435 126.2(7) . . ?
N431 C436 C437 117.8(6) . . ?
N435 C436 C437 116.0(7) . . ?
N442 C437 N438 125.7(7) . . ?
N442 C437 C436 118.1(7) . . ?
N438 C437 C436 116.3(6) . . ?
C439 N438 C437 117.3(7) . . ?
C439 N438 Co10 127.9(5) . . ?
C437 N438 Co10 114.8(5) . . ?
N438 C439 C440 121.6(8) . . ?
N438 C439 H439 119.2 . . ?
C440 C439 H439 119.2 . . ?
C441 C440 C439 116.9(8) . . ?
C441 C440 H440 121.6 . . ?
C439 C440 H440 121.6 . . ?
N442 C441 C440 121.9(8) . . ?
N442 C441 H441 119.0 . . ?
C440 C441 H441 119.0 . . ?
C437 N442 C441 116.5(7) . . ?
C437 N442 Co9 112.6(5) . . ?
C441 N442 Co9 130.8(5) . . ?
C512 O511 Co10 122.6(6) . . ?
O511 C512 O513 121.8(8) . . ?
O511 C512 C514 121.8(8) . . ?
O513 C512 C514 116.4(8) . . ?
C512 O513 H513 109.5 . . ?
C512 C514 C515 112.9(8) . . ?
C512 C514 C517 108.2(8) . . ?
C515 C514 C517 110.9(9) . . ?
C512 C514 C516 107.1(8) . . ?
C515 C514 C516 109.4(8) . . ?
C517 C514 C516 108.2(8) . . ?
C514 C515 H51A 109.5 . . ?
C514 C515 H51B 109.5 . . ?
H51A C515 H51B 109.5 . . ?
C514 C515 H51C 109.5 . . ?
H51A C515 H51C 109.5 . . ?
H51B C515 H51C 109.5 . . ?
C514 C516 H51D 109.5 . . ?
C514 C516 H51E 109.5 . . ?
H51D C516 H51E 109.5 . . ?
C514 C516 H51F 109.5 . . ?
H51D C516 H51F 109.5 . . ?
H51E C516 H51F 109.5 . . ?
C514 C517 H51G 109.5 . . ?
C514 C517 H51H 109.5 . . ?
H51G C517 H51H 109.5 . . ?
C514 C517 H51I 109.5 . . ?
H51G C517 H51I 109.5 . . ?
H51H C517 H51I 109.5 . . ?
C522 O521 Co10 129.1(6) . . ?
O521 C522 O523 124.3(8) . . ?
O521 C522 C524 118.3(8) . . ?
O523 C522 C524 117.3(7) . . ?
C522 O523 Cr10 136.1(5) . . ?
C526 C524 C522 111.0(7) . . ?
C526 C524 C527 112.1(9) . . ?
C522 C524 C527 111.2(8) . . ?
C526 C524 C525 109.1(8) . . ?
C522 C524 C525 103.5(7) . . ?
C527 C524 C525 109.7(8) . . ?
C524 C525 H52A 109.5 . . ?
C524 C525 H52B 109.5 . . ?
H52A C525 H52B 109.5 . . ?
C524 C525 H52C 109.5 . . ?
H52A C525 H52C 109.5 . . ?
H52B C525 H52C 109.5 . . ?
C524 C526 H52D 109.5 . . ?
C524 C526 H52E 109.5 . . ?
H52D C526 H52E 109.5 . . ?
C524 C526 H52F 109.5 . . ?
H52D C526 H52F 109.5 . . ?
H52E C526 H52F 109.5 . . ?
C524 C527 H52G 109.5 . . ?
C524 C527 H52H 109.5 . . ?
H52G C527 H52H 109.5 . . ?
C524 C527 H52I 109.5 . . ?
H52G C527 H52I 109.5 . . ?
H52H C527 H52I 109.5 . . ?
C532 O531 Co10 128.1(5) . . ?
O533 C532 O531 124.5(7) . . ?
O533 C532 C534 117.8(7) . . ?
O531 C532 C534 117.6(7) . . ?
C532 O533 Cr10 139.1(5) . . ?
C537 C534 C536 111.2(7) . . ?
C537 C534 C535 109.9(7) . . ?
C536 C534 C535 109.7(8) . . ?
C537 C534 C532 111.0(7) . . ?
C536 C534 C532 105.7(7) . . ?
C535 C534 C532 109.4(7) . . ?
C534 C535 H53A 109.5 . . ?
C534 C535 H53B 109.5 . . ?
H53A C535 H53B 109.5 . . ?
C534 C535 H53C 109.5 . . ?
H53A C535 H53C 109.5 . . ?
H53B C535 H53C 109.5 . . ?
C534 C536 H53D 109.5 . . ?
C534 C536 H53E 109.5 . . ?
H53D C536 H53E 109.5 . . ?
C534 C536 H53F 109.5 . . ?
H53D C536 H53F 109.5 . . ?
H53E C536 H53F 109.5 . . ?
C534 C537 H53G 109.5 . . ?
C534 C537 H53H 109.5 . . ?
H53G C537 H53H 109.5 . . ?
C534 C537 H53I 109.5 . . ?
H53G C537 H53I 109.5 . . ?
H53H C537 H53I 109.5 . . ?
C542 O541 Cr10 135.8(6) . . ?
O541 C542 O543 126.0(8) . . ?
O541 C542 C544 116.9(8) . . ?
O543 C542 C544 117.0(8) . . ?
C542 O543 Cr11 128.2(5) . . ?
C545 C544 C547 111.6(9) . . ?
C545 C544 C546 108.9(9) . . ?
C547 C544 C546 110.1(9) . . ?
C545 C544 C542 111.5(8) . . ?
C547 C544 C542 109.3(8) . . ?
C546 C544 C542 105.1(7) . . ?
C544 C545 H54A 109.5 . . ?
C544 C545 H54B 109.5 . . ?
H54A C545 H54B 109.5 . . ?
C544 C545 H54C 109.5 . . ?
H54A C545 H54C 109.5 . . ?
H54B C545 H54C 109.5 . . ?
C544 C546 H54D 109.5 . . ?
C544 C546 H54E 109.5 . . ?
H54D C546 H54E 109.5 . . ?
C544 C546 H54F 109.5 . . ?
H54D C546 H54F 109.5 . . ?
H54E C546 H54F 109.5 . . ?
C544 C547 H54G 109.5 . . ?
C544 C547 H54H 109.5 . . ?
H54G C547 H54H 109.5 . . ?
C544 C547 H54I 109.5 . . ?
H54G C547 H54I 109.5 . . ?
H54H C547 H54I 109.5 . . ?
C552 O551 Cr10 129.3(5) . . ?
O551 C552 O553 126.8(8) . . ?
O551 C552 C554 115.5(7) . . ?
O553 C552 C554 117.7(8) . . ?
C552 O553 Cr11 135.0(5) . . ?
C556 C554 C555 108.7(9) . . ?
C556 C554 C552 107.8(8) . . ?
C555 C554 C552 109.9(7) . . ?
C556 C554 C557 112.0(9) . . ?
C555 C554 C557 111.0(9) . . ?
C552 C554 C557 107.3(8) . . ?
C554 C555 H55A 109.5 . . ?
C554 C555 H55B 109.5 . . ?
H55A C555 H55B 109.5 . . ?
C554 C555 H55C 109.5 . . ?
H55A C555 H55C 109.5 . . ?
H55B C555 H55C 109.5 . . ?
C554 C556 H55D 109.5 . . ?
C554 C556 H55E 109.5 . . ?
H55D C556 H55E 109.5 . . ?
C554 C556 H55F 109.5 . . ?
H55D C556 H55F 109.5 . . ?
H55E C556 H55F 109.5 . . ?
C554 C557 H55G 109.5 . . ?
C554 C557 H55H 109.5 . . ?
H55G C557 H55H 109.5 . . ?
C554 C557 H55I 109.5 . . ?
H55G C557 H55I 109.5 . . ?
H55H C557 H55I 109.5 . . ?
C562 O561 Cr11 140.7(15) . . ?
O561 C562 O563 124.6(11) . . ?
O561 C562 C564 117.4(10) . . ?
O563 C562 C564 117.4(10) . . ?
C562 O563 Cr12 126.4(16) . . ?
C565 C564 C562 107.0(12) . . ?
C565 C564 C566 112.5(16) . . ?
C562 C564 C566 110.0(11) . . ?
C565 C564 C567 111.8(16) . . ?
C562 C564 C567 108.2(11) . . ?
C566 C564 C567 107.2(15) . . ?
C564 C565 H56A 109.5 . . ?
C564 C565 H56B 109.5 . . ?
H56A C565 H56B 109.5 . . ?
C564 C565 H56C 109.5 . . ?
H56A C565 H56C 109.5 . . ?
H56B C565 H56C 109.5 . . ?
C564 C566 H56D 109.5 . . ?
C564 C566 H56E 109.5 . . ?
H56D C566 H56E 109.5 . . ?
C564 C566 H56F 109.5 . . ?
H56D C566 H56F 109.5 . . ?
H56E C566 H56F 109.5 . . ?
C564 C567 H56G 109.5 . . ?
C564 C567 H56H 109.5 . . ?
H56G C567 H56H 109.5 . . ?
C564 C567 H56I 109.5 . . ?
H56G C567 H56I 109.5 . . ?
H56H C567 H56I 109.5 . . ?
X562 Y561 Cr11 130(3) . . ?
Y561 X562 Y563 124.3(17) . . ?
Y561 X562 X564 117.1(13) . . ?
Y563 X562 X564 116.9(14) . . ?
X562 Y563 Cr12 133(3) . . ?
X565 X564 X562 106.9(14) . . ?
X565 X564 X566 111.9(18) . . ?
X562 X564 X566 109.7(14) . . ?
X565 X564 X567 112.3(18) . . ?
X562 X564 X567 108.3(13) . . ?
X566 X564 X567 107.6(17) . . ?
X564 X565 H56J 109.5 . . ?
X564 X565 H56K 109.5 . . ?
H56J X565 H56K 109.5 . . ?
X564 X565 H56L 109.5 . . ?
H56J X565 H56L 109.5 . . ?
H56K X565 H56L 109.5 . . ?
X564 X566 H56M 109.5 . . ?
X564 X566 H56N 109.5 . . ?
H56M X566 H56N 109.5 . . ?
X564 X566 H56O 109.5 . . ?
H56M X566 H56O 109.5 . . ?
H56N X566 H56O 109.5 . . ?
X564 X567 H56P 109.5 . . ?
X564 X567 H56Q 109.5 . . ?
H56P X567 H56Q 109.5 . . ?
X564 X567 H56R 109.5 . . ?
H56P X567 H56R 109.5 . . ?
H56Q X567 H56R 109.5 . . ?
C572 O571 Cr11 129.8(6) . . ?
O573 C572 O571 126.2(8) . . ?
O573 C572 C574 116.8(8) . . ?
O571 C572 C574 116.8(8) . . ?
C572 O573 Cr12 135.2(6) . . ?
C577 C574 C575 109.2(10) . . ?
C577 C574 C576 108.5(9) . . ?
C575 C574 C576 110.8(9) . . ?
C577 C574 C572 112.8(8) . . ?
C575 C574 C572 110.4(8) . . ?
C576 C574 C572 105.1(8) . . ?
C574 C575 H57A 109.5 . . ?
C574 C575 H57B 109.5 . . ?
H57A C575 H57B 109.5 . . ?
C574 C575 H57C 109.5 . . ?
H57A C575 H57C 109.5 . . ?
H57B C575 H57C 109.5 . . ?
C574 C576 H57D 109.5 . . ?
C574 C576 H57E 109.5 . . ?
H57D C576 H57E 109.5 . . ?
C574 C576 H57F 109.5 . . ?
H57D C576 H57F 109.5 . . ?
H57E C576 H57F 109.5 . . ?
C574 C577 H57G 109.5 . . ?
C574 C577 H57H 109.5 . . ?
H57G C577 H57H 109.5 . . ?
C574 C577 H57I 109.5 . . ?
H57G C577 H57I 109.5 . . ?
H57H C577 H57I 109.5 . . ?
C582 O581 Cr12 136.9(12) . . ?
O583 C582 O581 125.7(12) . . ?
O583 C582 C584 117.6(14) . . ?
O581 C582 C584 116.3(11) . . ?
C582 O583 Co12 129.4(13) . . ?
C585 C584 C582 110.4(15) . . ?
C585 C584 C586 112.6(14) . . ?
C582 C584 C586 110.1(10) . . ?
C585 C584 C587 110(2) . . ?
C582 C584 C587 106.1(11) . . ?
C586 C584 C587 107.4(11) . . ?
C584 C585 H58A 109.5 . . ?
C584 C585 H58B 109.5 . . ?
H58A C585 H58B 109.5 . . ?
C584 C585 H58C 109.5 . . ?
H58A C585 H58C 109.5 . . ?
H58B C585 H58C 109.5 . . ?
C584 C586 H58D 109.5 . . ?
C584 C586 H58E 109.5 . . ?
H58D C586 H58E 109.5 . . ?
C584 C586 H58F 109.5 . . ?
H58D C586 H58F 109.5 . . ?
H58E C586 H58F 109.5 . . ?
C584 C587 H58G 109.5 . . ?
C584 C587 H58H 109.5 . . ?
H58G C587 H58H 109.5 . . ?
C584 C587 H58I 109.5 . . ?
H58G C587 H58I 109.5 . . ?
H58H C587 H58I 109.5 . . ?
X582 Y581 Cr12 132(2) . . ?
Y583 X582 Y581 125.6(15) . . ?
Y583 X582 X584 117.5(17) . . ?
Y581 X582 X584 116.4(14) . . ?
X582 Y583 Co12 134(3) . . ?
X585 X584 X582 110.2(18) . . ?
X585 X584 X586 112.4(17) . . ?
X582 X584 X586 110.2(13) . . ?
X585 X584 X587 110(3) . . ?
X582 X584 X587 105.6(15) . . ?
X586 X584 X587 108.2(13) . . ?
X584 X585 H58J 109.5 . . ?
X584 X585 H58K 109.5 . . ?
H58J X585 H58K 109.5 . . ?
X584 X585 H58L 109.5 . . ?
H58J X585 H58L 109.5 . . ?
H58K X585 H58L 109.5 . . ?
X584 X586 H58M 109.5 . . ?
X584 X586 H58N 109.5 . . ?
H58M X586 H58N 109.5 . . ?
X584 X586 H58O 109.5 . . ?
H58M X586 H58O 109.5 . . ?
H58N X586 H58O 109.5 . . ?
X584 X587 H58P 109.5 . . ?
X584 X587 H58Q 109.5 . . ?
H58P X587 H58Q 109.5 . . ?
X584 X587 H58R 109.5 . . ?
H58P X587 H58R 109.5 . . ?
H58Q X587 H58R 109.5 . . ?
C592 O591 Cr12 136.2(7) . . ?
O593 C592 O591 124.5(9) . . ?
O593 C592 C594 120.1(9) . . ?
O591 C592 C594 115.3(9) . . ?
C592 O593 Co12 131.4(6) . . ?
C595 C594 C596 112.0(11) . . ?
C595 C594 C592 106.6(10) . . ?
C596 C594 C592 110.6(9) . . ?
C595 C594 C597 108.1(11) . . ?
C596 C594 C597 112.1(11) . . ?
C592 C594 C597 107.3(9) . . ?
C594 C595 H59A 109.5 . . ?
C594 C595 H59B 109.5 . . ?
H59A C595 H59B 109.5 . . ?
C594 C595 H59C 109.5 . . ?
H59A C595 H59C 109.5 . . ?
H59B C595 H59C 109.5 . . ?
C594 C596 H59D 109.5 . . ?
C594 C596 H59E 109.5 . . ?
H59D C596 H59E 109.5 . . ?
C594 C596 H59F 109.5 . . ?
H59D C596 H59F 109.5 . . ?
H59E C596 H59F 109.5 . . ?
C594 C597 H59G 109.5 . . ?
C594 C597 H59H 109.5 . . ?
H59G C597 H59H 109.5 . . ?
C594 C597 H59I 109.5 . . ?
H59G C597 H59I 109.5 . . ?
H59H C597 H59I 109.5 . . ?
C602 O601 Co11 120.9(5) . . ?
O603 C602 O601 125.1(8) . . ?
O603 C602 C604 117.0(7) . . ?
O601 C602 C604 117.9(7) . . ?
C607 C604 C606 109.3(8) . . ?
C607 C604 C605 110.6(10) . . ?
C606 C604 C605 109.8(8) . . ?
C607 C604 C602 106.3(7) . . ?
C606 C604 C602 112.3(7) . . ?
C605 C604 C602 108.5(7) . . ?
C604 C605 H60A 109.5 . . ?
C604 C605 H60B 109.5 . . ?
H60A C605 H60B 109.5 . . ?
C604 C605 H60C 109.5 . . ?
H60A C605 H60C 109.5 . . ?
H60B C605 H60C 109.5 . . ?
C604 C606 H60D 109.5 . . ?
C604 C606 H60E 109.5 . . ?
H60D C606 H60E 109.5 . . ?
C604 C606 H60F 109.5 . . ?
H60D C606 H60F 109.5 . . ?
H60E C606 H60F 109.5 . . ?
C604 C607 H60G 109.5 . . ?
C604 C607 H60H 109.5 . . ?
H60G C607 H60H 109.5 . . ?
C604 C607 H60I 109.5 . . ?
H60G C607 H60I 109.5 . . ?
H60H C607 H60I 109.5 . . ?
C612 O611 Co11 90.4(5) . . ?
O613 C612 O611 119.4(8) . . ?
O613 C612 C614 122.7(8) . . ?
O611 C612 C614 118.0(8) . . ?
O613 C612 Co11 61.3(5) . . ?
O611 C612 Co11 58.4(4) . . ?
C614 C612 Co11 173.9(7) . . ?
C612 O613 Co11 88.4(5) . . ?
C615 C614 C612 111.1(8) . . ?
C615 C614 C616 108.6(9) . . ?
C612 C614 C616 111.7(9) . . ?
C615 C614 C617 111.2(9) . . ?
C612 C614 C617 105.2(8) . . ?
C616 C614 C617 109.1(9) . . ?
C614 C615 H61A 109.5 . . ?
C614 C615 H61B 109.5 . . ?
H61A C615 H61B 109.5 . . ?
C614 C615 H61C 109.5 . . ?
H61A C615 H61C 109.5 . . ?
H61B C615 H61C 109.5 . . ?
C614 C616 H61D 109.5 . . ?
C614 C616 H61E 109.5 . . ?
H61D C616 H61E 109.5 . . ?
C614 C616 H61F 109.5 . . ?
H61D C616 H61F 109.5 . . ?
H61E C616 H61F 109.5 . . ?
C614 C617 H61G 109.5 . . ?
C614 C617 H61H 109.5 . . ?
H61G C617 H61H 109.5 . . ?
C614 C617 H61I 109.5 . . ?
H61G C617 H61I 109.5 . . ?
H61H C617 H61I 109.5 . . ?
C622 O621 Co11 124.5(5) . . ?
O623 C622 O621 125.6(8) . . ?
O623 C622 C624 116.6(7) . . ?
O621 C622 C624 117.6(7) . . ?
C622 O623 Co12 141.1(6) . . ?
C626 C624 C627 111.9(8) . . ?
C626 C624 C625 109.0(8) . . ?
C627 C624 C625 107.4(8) . . ?
C626 C624 C622 110.3(7) . . ?
C627 C624 C622 111.0(7) . . ?
C625 C624 C622 107.1(7) . . ?
C624 C625 H62A 109.5 . . ?
C624 C625 H62B 109.5 . . ?
H62A C625 H62B 109.5 . . ?
C624 C625 H62C 109.5 . . ?
H62A C625 H62C 109.5 . . ?
H62B C625 H62C 109.5 . . ?
C624 C626 H62D 109.5 . . ?
C624 C626 H62E 109.5 . . ?
H62D C626 H62E 109.5 . . ?
C624 C626 H62F 109.5 . . ?
H62D C626 H62F 109.5 . . ?
H62E C626 H62F 109.5 . . ?
C624 C627 H62G 109.5 . . ?
C624 C627 H62H 109.5 . . ?
H62G C627 H62H 109.5 . . ?
C624 C627 H62I 109.5 . . ?
H62G C627 H62I 109.5 . . ?
H62H C627 H62I 109.5 . . ?
C636 N631 C632 117.2(7) . . ?
C636 N631 Co12 113.7(5) . . ?
C632 N631 Co12 128.5(6) . . ?
N631 C632 C633 121.3(8) . . ?
N631 C632 H632 119.4 . . ?
C633 C632 H632 119.4 . . ?
C632 C633 C634 117.0(8) . . ?
C632 C633 H633 121.5 . . ?
C634 C633 H633 121.5 . . ?
N635 C634 C633 122.4(8) . . ?
N635 C634 H634 118.8 . . ?
C633 C634 H634 118.8 . . ?
C634 N635 C636 116.2(8) . . ?
C634 N635 Co1 128.1(6) . . ?
C636 N635 Co1 113.8(6) . . ?
N631 C636 N635 125.9(8) . . ?
N631 C636 C637 118.7(7) . . ?
N635 C636 C637 115.4(8) . . ?
N638 C637 N642 126.4(7) . . ?
N638 C637 C636 117.1(7) . . ?
N642 C637 C636 116.5(7) . . ?
C637 N638 C639 117.3(7) . . ?
C637 N638 Co1 114.9(5) . . ?
C639 N638 Co1 127.7(6) . . ?
N638 C639 C640 121.2(8) . . ?
N638 C639 H639 119.4 . . ?
C640 C639 H639 119.4 . . ?
C639 C640 C641 117.5(8) . . ?
C639 C640 H640 121.2 . . ?
C641 C640 H640 121.2 . . ?
N642 C641 C640 122.4(8) . . ?
N642 C641 H641 118.8 . . ?
C640 C641 H641 118.8 . . ?
C641 N642 C637 115.2(7) . . ?
C641 N642 Co12 130.7(5) . . ?
C637 N642 Co12 113.5(5) . . ?
C712 O711 Co1 122.9(6) . . ?
O711 C712 O713 122.5(9) . . ?
O711 C712 C714 121.9(9) . . ?
O713 C712 C714 115.6(8) . . ?
C712 O713 H713 109.5 . . ?
C717 C714 C712 107.7(9) . . ?
C717 C714 C715 109.6(12) . . ?
C712 C714 C715 112.6(9) . . ?
C717 C714 C716 109.5(12) . . ?
C712 C714 C716 108.7(10) . . ?
C715 C714 C716 108.6(11) . . ?
C714 C715 H71A 109.5 . . ?
C714 C715 H71B 109.5 . . ?
H71A C715 H71B 109.5 . . ?
C714 C715 H71C 109.5 . . ?
H71A C715 H71C 109.5 . . ?
H71B C715 H71C 109.5 . . ?
C714 C716 H71D 109.5 . . ?
C714 C716 H71E 109.5 . . ?
H71D C716 H71E 109.5 . . ?
C714 C716 H71F 109.5 . . ?
H71D C716 H71F 109.5 . . ?
H71E C716 H71F 109.5 . . ?
C714 C717 H71G 109.5 . . ?
C714 C717 H71H 109.5 . . ?
H71G C717 H71H 109.5 . . ?
C714 C717 H71I 109.5 . . ?
H71G C717 H71I 109.5 . . ?
H71H C717 H71I 109.5 . . ?
C722 O721 Co1 129.8(6) . . ?
O721 C722 O723 124.5(8) . . ?
O721 C722 C724 119.5(8) . . ?
O723 C722 C724 115.8(8) . . ?
C722 O723 Cr1 133.2(6) . . ?
C725 C724 C726 109.7(9) . . ?
C725 C724 C727 110.1(9) . . ?
C726 C724 C727 108.7(9) . . ?
C725 C724 C722 112.3(9) . . ?
C726 C724 C722 112.1(8) . . ?
C727 C724 C722 103.9(8) . . ?
C724 C725 H72A 109.5 . . ?
C724 C725 H72B 109.5 . . ?
H72A C725 H72B 109.5 . . ?
C724 C725 H72C 109.5 . . ?
H72A C725 H72C 109.5 . . ?
H72B C725 H72C 109.5 . . ?
C724 C726 H72D 109.5 . . ?
C724 C726 H72E 109.5 . . ?
H72D C726 H72E 109.5 . . ?
C724 C726 H72F 109.5 . . ?
H72D C726 H72F 109.5 . . ?
H72E C726 H72F 109.5 . . ?
C724 C727 H72G 109.5 . . ?
C724 C727 H72H 109.5 . . ?
H72G C727 H72H 109.5 . . ?
C724 C727 H72I 109.5 . . ?
H72G C727 H72I 109.5 . . ?
H72H C727 H72I 109.5 . . ?
C732 O731 Co1 126.1(6) . . ?
O731 C732 O733 126.0(8) . . ?
O731 C732 C734 117.4(8) . . ?
O733 C732 C734 116.6(8) . . ?
C732 O733 Cr1 139.5(6) . . ?
C736 C734 C737 113.2(11) . . ?
C736 C734 C732 109.4(9) . . ?
C737 C734 C732 107.3(9) . . ?
C736 C734 C735 109.5(11) . . ?
C737 C734 C735 110.7(10) . . ?
C732 C734 C735 106.5(9) . . ?
C734 C735 H73A 109.5 . . ?
C734 C735 H73B 109.5 . . ?
H73A C735 H73B 109.5 . . ?
C734 C735 H73C 109.5 . . ?
H73A C735 H73C 109.5 . . ?
H73B C735 H73C 109.5 . . ?
C734 C736 H73D 109.5 . . ?
C734 C736 H73E 109.5 . . ?
H73D C736 H73E 109.5 . . ?
C734 C736 H73F 109.5 . . ?
H73D C736 H73F 109.5 . . ?
H73E C736 H73F 109.5 . . ?
C734 C737 H73G 109.5 . . ?
C734 C737 H73H 109.5 . . ?
H73G C737 H73H 109.5 . . ?
C734 C737 H73I 109.5 . . ?
H73G C737 H73I 109.5 . . ?
H73H C737 H73I 109.5 . . ?
C742 O741 Cr1 136.1(6) . . ?
O743 C742 O741 124.7(8) . . ?
O743 C742 C744 117.7(9) . . ?
O741 C742 C744 117.4(8) . . ?
C742 O743 Cr2 128.5(6) . . ?
C746 C744 C747 111.9(10) . . ?
C746 C744 C742 110.4(8) . . ?
C747 C744 C742 110.6(8) . . ?
C746 C744 C745 109.7(10) . . ?
C747 C744 C745 109.4(10) . . ?
C742 C744 C745 104.6(8) . . ?
C744 C745 H74A 109.5 . . ?
C744 C745 H74B 109.5 . . ?
H74A C745 H74B 109.5 . . ?
C744 C745 H74C 109.5 . . ?
H74A C745 H74C 109.5 . . ?
H74B C745 H74C 109.5 . . ?
C744 C746 H74D 109.5 . . ?
C744 C746 H74E 109.5 . . ?
H74D C746 H74E 109.5 . . ?
C744 C746 H74F 109.5 . . ?
H74D C746 H74F 109.5 . . ?
H74E C746 H74F 109.5 . . ?
C744 C747 H74G 109.5 . . ?
C744 C747 H74H 109.5 . . ?
H74G C747 H74H 109.5 . . ?
C744 C747 H74I 109.5 . . ?
H74G C747 H74I 109.5 . . ?
H74H C747 H74I 109.5 . . ?
C752 O751 Cr1 130.1(6) . . ?
O751 C752 O753 125.9(8) . . ?
O751 C752 C754 116.5(8) . . ?
O753 C752 C754 117.5(8) . . ?
C752 O753 Cr2 134.1(6) . . ?
C757 C754 C756 111.2(8) . . ?
C757 C754 C755 111.3(8) . . ?
C756 C754 C755 109.5(9) . . ?
C757 C754 C752 111.1(8) . . ?
C756 C754 C752 106.8(7) . . ?
C755 C754 C752 106.7(7) . . ?
C754 C755 H75A 109.5 . . ?
C754 C755 H75B 109.5 . . ?
H75A C755 H75B 109.5 . . ?
C754 C755 H75C 109.5 . . ?
H75A C755 H75C 109.5 . . ?
H75B C755 H75C 109.5 . . ?
C754 C756 H75D 109.5 . . ?
C754 C756 H75E 109.5 . . ?
H75D C756 H75E 109.5 . . ?
C754 C756 H75F 109.5 . . ?
H75D C756 H75F 109.5 . . ?
H75E C756 H75F 109.5 . . ?
C754 C757 H75G 109.5 . . ?
C754 C757 H75H 109.5 . . ?
H75G C757 H75H 109.5 . . ?
C754 C757 H75I 109.5 . . ?
H75G C757 H75I 109.5 . . ?
H75H C757 H75I 109.5 . . ?
C762 O761 Cr2 135.7(6) . . ?
O761 C762 O763 125.9(9) . . ?
O761 C762 C764 118.4(8) . . ?
O763 C762 C764 115.6(9) . . ?
C762 O763 Cr3 128.1(6) . . ?
C766 C764 C765 112.1(12) . . ?
C766 C764 C762 108.9(11) . . ?
C765 C764 C762 112.4(9) . . ?
C766 C764 C767 108.2(13) . . ?
C765 C764 C767 107.1(12) . . ?
C762 C764 C767 107.9(11) . . ?
C764 C765 H76A 109.5 . . ?
C764 C765 H76B 109.5 . . ?
H76A C765 H76B 109.5 . . ?
C764 C765 H76C 109.5 . . ?
H76A C765 H76C 109.5 . . ?
H76B C765 H76C 109.5 . . ?
C764 C766 H76D 109.5 . . ?
C764 C766 H76E 109.5 . . ?
H76D C766 H76E 109.5 . . ?
C764 C766 H76F 109.5 . . ?
H76D C766 H76F 109.5 . . ?
H76E C766 H76F 109.5 . . ?
C764 C767 H76G 109.5 . . ?
C764 C767 H76H 109.5 . . ?
H76G C767 H76H 109.5 . . ?
C764 C767 H76I 109.5 . . ?
H76G C767 H76I 109.5 . . ?
H76H C767 H76I 109.5 . . ?
C772 O771 Cr2 128.8(6) . . ?
O773 C772 O771 124.6(8) . . ?
O773 C772 C774 117.7(8) . . ?
O771 C772 C774 117.5(8) . . ?
C772 O773 Cr3 136.5(6) . . ?
C772 C774 C777 111.1(8) . . ?
C772 C774 C776 110.9(8) . . ?
C777 C774 C776 110.0(10) . . ?
C772 C774 C775 105.9(8) . . ?
C777 C774 C775 109.4(8) . . ?
C776 C774 C775 109.6(9) . . ?
C774 C775 H77A 109.5 . . ?
C774 C775 H77B 109.5 . . ?
H77A C775 H77B 109.5 . . ?
C774 C775 H77C 109.5 . . ?
H77A C775 H77C 109.5 . . ?
H77B C775 H77C 109.5 . . ?
C774 C776 H77D 109.5 . . ?
C774 C776 H77E 109.5 . . ?
H77D C776 H77E 109.5 . . ?
C774 C776 H77F 109.5 . . ?
H77D C776 H77F 109.5 . . ?
H77E C776 H77F 109.5 . . ?
C774 C777 H77G 109.5 . . ?
C774 C777 H77H 109.5 . . ?
H77G C777 H77H 109.5 . . ?
C774 C777 H77I 109.5 . . ?
H77G C777 H77I 109.5 . . ?
H77H C777 H77I 109.5 . . ?
C782 O781 Cr3 137.0(16) . . ?
O781 C782 O783 125.2(17) . . ?
O781 C782 C784 117.0(15) . . ?
O783 C782 C784 117.5(12) . . ?
C782 O783 Co3 120.1(12) . . ?
C787 C784 C786 124(2) . . ?
C787 C784 C785 101(2) . . ?
C786 C784 C785 99(2) . . ?
C787 C784 C782 111.2(17) . . ?
C786 C784 C782 108.6(17) . . ?
C785 C784 C782 110.8(18) . . ?
C784 C785 H78A 109.5 . . ?
C784 C785 H78B 109.5 . . ?
H78A C785 H78B 109.5 . . ?
C784 C785 H78C 109.5 . . ?
H78A C785 H78C 109.5 . . ?
H78B C785 H78C 109.5 . . ?
C784 C786 H78D 109.5 . . ?
C784 C786 H78E 109.5 . . ?
H78D C786 H78E 109.5 . . ?
C784 C786 H78F 109.5 . . ?
H78D C786 H78F 109.5 . . ?
H78E C786 H78F 109.5 . . ?
C784 C787 H78G 109.5 . . ?
C784 C787 H78H 109.5 . . ?
H78G C787 H78H 109.5 . . ?
C784 C787 H78I 109.5 . . ?
H78G C787 H78I 109.5 . . ?
H78H C787 H78I 109.5 . . ?
X782 Y781 Cr3 129.1(19) . . ?
Y781 X782 Y783 124(2) . . ?
Y781 X782 X784 117.7(15) . . ?
Y783 X782 X784 118.1(13) . . ?
X782 Y783 Co3 133(2) . . ?
X787 X784 X786 125(2) . . ?
X787 X784 X785 101(2) . . ?
X786 X784 X785 100(2) . . ?
X787 X784 X782 111.3(19) . . ?
X786 X784 X782 108.2(18) . . ?
X785 X784 X782 111(2) . . ?
X784 X785 H78J 109.5 . . ?
X784 X785 H78K 109.5 . . ?
H78J X785 H78K 109.5 . . ?
X784 X785 H78L 109.5 . . ?
H78J X785 H78L 109.5 . . ?
H78K X785 H78L 109.5 . . ?
X784 X786 H78M 109.5 . . ?
X784 X786 H78N 109.5 . . ?
H78M X786 H78N 109.5 . . ?
X784 X786 H78O 109.5 . . ?
H78M X786 H78O 109.5 . . ?
H78N X786 H78O 109.5 . . ?
X784 X787 H78P 109.5 . . ?
X784 X787 H78Q 109.5 . . ?
H78P X787 H78Q 109.5 . . ?
X784 X787 H78R 109.5 . . ?
H78P X787 H78R 109.5 . . ?
H78Q X787 H78R 109.5 . . ?
C792 O791 Cr3 130.5(6) . . ?
O793 C792 O791 125.1(9) . . ?
O793 C792 C794 117.1(8) . . ?
O791 C792 C794 117.8(8) . . ?
C792 O793 Co3 132.3(6) . . ?
C796 C794 C797 109.9(9) . . ?
C796 C794 C795 111.7(10) . . ?
C797 C794 C795 111.6(10) . . ?
C796 C794 C792 106.1(10) . . ?
C797 C794 C792 108.5(8) . . ?
C795 C794 C792 108.9(9) . . ?
C794 C795 H79A 109.5 . . ?
C794 C795 H79B 109.5 . . ?
H79A C795 H79B 109.5 . . ?
C794 C795 H79C 109.5 . . ?
H79A C795 H79C 109.5 . . ?
H79B C795 H79C 109.5 . . ?
C794 C796 H79D 109.5 . . ?
C794 C796 H79E 109.5 . . ?
H79D C796 H79E 109.5 . . ?
C794 C796 H79F 109.5 . . ?
H79D C796 H79F 109.5 . . ?
H79E C796 H79F 109.5 . . ?
C794 C797 H79G 109.5 . . ?
C794 C797 H79H 109.5 . . ?
H79G C797 H79H 109.5 . . ?
C794 C797 H79I 109.5 . . ?
H79G C797 H79I 109.5 . . ?
H79H C797 H79I 109.5 . . ?
C802 O801 Co2 123.2(5) . . ?
O803 C802 O801 123.9(8) . . ?
O803 C802 C804 117.5(7) . . ?
O801 C802 C804 118.6(8) . . ?
C806 C804 C807 110.2(8) . . ?
C806 C804 C805 109.0(8) . . ?
C807 C804 C805 109.0(8) . . ?
C806 C804 C802 111.8(7) . . ?
C807 C804 C802 109.8(7) . . ?
C805 C804 C802 107.0(7) . . ?
C804 C805 H80A 109.5 . . ?
C804 C805 H80B 109.5 . . ?
H80A C805 H80B 109.5 . . ?
C804 C805 H80C 109.5 . . ?
H80A C805 H80C 109.5 . . ?
H80B C805 H80C 109.5 . . ?
C804 C806 H80D 109.5 . . ?
C804 C806 H80E 109.5 . . ?
H80D C806 H80E 109.5 . . ?
C804 C806 H80F 109.5 . . ?
H80D C806 H80F 109.5 . . ?
H80E C806 H80F 109.5 . . ?
C804 C807 H80G 109.5 . . ?
C804 C807 H80H 109.5 . . ?
H80G C807 H80H 109.5 . . ?
C804 C807 H80I 109.5 . . ?
H80G C807 H80I 109.5 . . ?
H80H C807 H80I 109.5 . . ?
C812 O811 Co2 90.5(5) . . ?
O813 C812 O811 119.2(8) . . ?
O813 C812 C814 120.5(8) . . ?
O811 C812 C814 120.3(8) . . ?
O813 C812 Co2 60.8(4) . . ?
O811 C812 Co2 58.7(4) . . ?
C814 C812 Co2 174.9(6) . . ?
C812 O813 Co2 88.6(5) . . ?
C812 C814 C817 111.7(8) . . ?
C812 C814 C815 105.9(7) . . ?
C817 C814 C815 110.1(8) . . ?
C812 C814 C816 109.1(8) . . ?
C817 C814 C816 109.3(8) . . ?
C815 C814 C816 110.7(9) . . ?
C814 C815 H81A 109.5 . . ?
C814 C815 H81B 109.5 . . ?
H81A C815 H81B 109.5 . . ?
C814 C815 H81C 109.5 . . ?
H81A C815 H81C 109.5 . . ?
H81B C815 H81C 109.5 . . ?
C814 C816 H81D 109.5 . . ?
C814 C816 H81E 109.5 . . ?
H81D C816 H81E 109.5 . . ?
C814 C816 H81F 109.5 . . ?
H81D C816 H81F 109.5 . . ?
H81E C816 H81F 109.5 . . ?
C814 C817 H81G 109.5 . . ?
C814 C817 H81H 109.5 . . ?
H81G C817 H81H 109.5 . . ?
C814 C817 H81I 109.5 . . ?
H81G C817 H81I 109.5 . . ?
H81H C817 H81I 109.5 . . ?
C822 O821 Co2 126.9(6) . . ?
O823 C822 O821 124.3(9) . . ?
O823 C822 C824 116.7(8) . . ?
O821 C822 C824 119.0(8) . . ?
C822 O823 Co3 142.6(6) . . ?
C822 C824 C826 109.9(8) . . ?
C822 C824 C825 106.5(8) . . ?
C826 C824 C825 110.5(9) . . ?
C822 C824 C827 110.3(8) . . ?
C826 C824 C827 111.1(9) . . ?
C825 C824 C827 108.3(9) . . ?
C824 C825 H82A 109.5 . . ?
C824 C825 H82B 109.5 . . ?
H82A C825 H82B 109.5 . . ?
C824 C825 H82C 109.5 . . ?
H82A C825 H82C 109.5 . . ?
H82B C825 H82C 109.5 . . ?
C824 C826 H82D 109.5 . . ?
C824 C826 H82E 109.5 . . ?
H82D C826 H82E 109.5 . . ?
C824 C826 H82F 109.5 . . ?
H82D C826 H82F 109.5 . . ?
H82E C826 H82F 109.5 . . ?
C824 C827 H82G 109.5 . . ?
C824 C827 H82H 109.5 . . ?
H82G C827 H82H 109.5 . . ?
C824 C827 H82I 109.5 . . ?
H82G C827 H82I 109.5 . . ?
H82H C827 H82I 109.5 . . ?
C836 N831 C832 116.7(7) . . ?
C836 N831 Co3 115.3(5) . . ?
C832 N831 Co3 127.7(6) . . ?
N831 C832 C833 120.5(9) . . ?
N831 C832 H832 119.7 . . ?
C833 C832 H832 119.7 . . ?
C834 C833 C832 118.2(9) . . ?
C834 C833 H833 120.9 . . ?
C832 C833 H833 120.9 . . ?
N835 C834 C833 121.8(8) . . ?
N835 C834 H834 119.1 . . ?
C833 C834 H834 119.1 . . ?
C836 N835 C834 116.7(8) . . ?
C836 N835 Co4 113.5(6) . . ?
C834 N835 Co4 128.7(6) . . ?
N835 C836 N831 126.1(7) . . ?
N835 C836 C837 117.1(7) . . ?
N831 C836 C837 116.8(7) . . ?
N842 C837 N838 126.6(8) . . ?
N842 C837 C836 117.5(7) . . ?
N838 C837 C836 115.9(7) . . ?
C837 N838 C839 116.5(7) . . ?
C837 N838 Co4 114.6(5) . . ?
C839 N838 Co4 128.8(6) . . ?
N838 C839 C840 121.1(8) . . ?
N838 C839 H839 119.4 . . ?
C840 C839 H839 119.4 . . ?
C839 C840 C841 118.1(8) . . ?
C839 C840 H840 121.0 . . ?
C841 C840 H840 121.0 . . ?
N842 C841 C840 122.0(8) . . ?
N842 C841 H841 119.0 . . ?
C840 C841 H841 119.0 . . ?
C837 N842 C841 115.7(7) . . ?
C837 N842 Co3 113.5(5) . . ?
C841 N842 Co3 130.5(6) . . ?
O901 C902 C903 120.5(8) . . ?
O901 C902 C904 119.8(8) . . ?
C903 C902 C904 119.7(11) . . ?
C902 C903 H90A 109.5 . . ?
C902 C903 H90B 109.5 . . ?
H90A C903 H90B 109.5 . . ?
C902 C903 H90C 109.5 . . ?
H90A C903 H90C 109.5 . . ?
H90B C903 H90C 109.5 . . ?
C902 C904 H90D 109.5 . . ?
C902 C904 H90E 109.5 . . ?
H90D C904 H90E 109.5 . . ?
C902 C904 H90F 109.5 . . ?
H90D C904 H90F 109.5 . . ?
H90E C904 H90F 109.5 . . ?
O861 C862 C864 116(2) . . ?
O861 C862 C863 116(2) . . ?
C864 C862 C863 128(2) . . ?
C862 C863 H86A 109.5 . . ?
C862 C863 H86B 109.5 . . ?
H86A C863 H86B 109.5 . . ?
C862 C863 H86C 109.5 . . ?
H86A C863 H86C 109.5 . . ?
H86B C863 H86C 109.5 . . ?
C862 C864 H86D 109.5 . . ?
C862 C864 H86E 109.5 . . ?
H86D C864 H86E 109.5 . . ?
C862 C864 H86F 109.5 . . ?
H86D C864 H86F 109.5 . . ?
H86E C864 H86F 109.5 . . ?
O871 C872 C873 114(2) . . ?
O871 C872 C874 116(2) . . ?
C873 C872 C874 121(2) . . ?
C872 C873 H87A 109.5 . . ?
C872 C873 H87B 109.5 . . ?
H87A C873 H87B 109.5 . . ?
C872 C873 H87C 109.5 . . ?
H87A C873 H87C 109.5 . . ?
H87B C873 H87C 109.5 . . ?
C872 C874 H87D 109.5 . . ?
C872 C874 H87E 109.5 . . ?
H87D C874 H87E 109.5 . . ?
C872 C874 H87F 109.5 . . ?
H87D C874 H87F 109.5 . . ?
H87E C874 H87F 109.5 . . ?
O881 C882 C884 118.8(18) . . ?
O881 C882 C883 118.3(16) . . ?
C884 C882 C883 121.7(17) . . ?
C882 C883 H88A 109.5 . . ?
C882 C883 H88B 109.5 . . ?
H88A C883 H88B 109.5 . . ?
C882 C883 H88C 109.5 . . ?
H88A C883 H88C 109.5 . . ?
H88B C883 H88C 109.5 . . ?
C882 C884 H88D 109.5 . . ?
C882 C884 H88E 109.5 . . ?
H88D C884 H88E 109.5 . . ?
C882 C884 H88F 109.5 . . ?
H88D C884 H88F 109.5 . . ?
H88E C884 H88F 109.5 . . ?
O891 C892 C893 122.1(17) . . ?
O891 C892 C894 120.4(17) . . ?
C893 C892 C894 117.5(15) . . ?
C892 C893 H89A 109.5 . . ?
C892 C893 H89B 109.5 . . ?
H89A C893 H89B 109.5 . . ?
C892 C893 H89C 109.5 . . ?
H89A C893 H89C 109.5 . . ?
H89B C893 H89C 109.5 . . ?
C892 C894 H89D 109.5 . . ?
C892 C894 H89E 109.5 . . ?
H89D C894 H89E 109.5 . . ?
C892 C894 H89F 109.5 . . ?
H89D C894 H89F 109.5 . . ?
H89E C894 H89F 109.5 . . ?
O911 C912 C913 119.9(13) . . ?
O911 C912 C914 119.5(13) . . ?
C913 C912 C914 120.5(12) . . ?
C912 C913 H91A 109.5 . . ?
C912 C913 H91B 109.5 . . ?
H91A C913 H91B 109.5 . . ?
C912 C913 H91C 109.5 . . ?
H91A C913 H91C 109.5 . . ?
H91B C913 H91C 109.5 . . ?
C912 C914 H91D 109.5 . . ?
C912 C914 H91E 109.5 . . ?
H91D C914 H91E 109.5 . . ?
C912 C914 H91F 109.5 . . ?
H91D C914 H91F 109.5 . . ?
H91E C914 H91F 109.5 . . ?
O921 C922 C924 122.0(14) . . ?
O921 C922 C923 119.9(14) . . ?
C924 C922 C923 118.0(13) . . ?
C922 C923 H92A 109.5 . . ?
C922 C923 H92B 109.5 . . ?
H92A C923 H92B 109.5 . . ?
C922 C923 H92C 109.5 . . ?
H92A C923 H92C 109.5 . . ?
H92B C923 H92C 109.5 . . ?
C922 C924 H92D 109.5 . . ?
C922 C924 H92E 109.5 . . ?
H92D C924 H92E 109.5 . . ?
C922 C924 H92F 109.5 . . ?
H92D C924 H92F 109.5 . . ?
H92E C924 H92F 109.5 . . ?
O931 C932 C934 122.1(17) . . ?
O931 C932 C933 119.0(18) . . ?
C934 C932 C933 118.3(16) . . ?
C932 C933 H93A 109.5 . . ?
C932 C933 H93B 109.5 . . ?
H93A C933 H93B 109.5 . . ?
C932 C933 H93C 109.5 . . ?
H93A C933 H93C 109.5 . . ?
H93B C933 H93C 109.5 . . ?
C932 C934 H93D 109.5 . . ?
C932 C934 H93E 109.5 . . ?
H93D C934 H93E 109.5 . . ?
C932 C934 H93F 109.5 . . ?
H93D C934 H93F 109.5 . . ?
H93E C934 H93F 109.5 . . ?
O941 C942 C943 121.0(17) . . ?
O941 C942 C944 121.4(17) . . ?
C943 C942 C944 117.6(15) . . ?
C942 C943 H94A 109.5 . . ?
C942 C943 H94B 109.5 . . ?
H94A C943 H94B 109.5 . . ?
C942 C943 H94C 109.5 . . ?
H94A C943 H94C 109.5 . . ?
H94B C943 H94C 109.5 . . ?
C942 C944 H94D 109.5 . . ?
C942 C944 H94E 109.5 . . ?
H94D C944 H94E 109.5 . . ?
C942 C944 H94F 109.5 . . ?
H94D C944 H94F 109.5 . . ?
H94E C944 H94F 109.5 . . ?
O936 C937 C938 118(2) . . ?
O936 C937 C939 119(2) . . ?
C938 C937 C939 118(2) . . ?
C937 C938 H93G 109.5 . . ?
C937 C938 H93H 109.5 . . ?
H93G C938 H93H 109.5 . . ?
C937 C938 H93I 109.5 . . ?
H93G C938 H93I 109.5 . . ?
H93H C938 H93I 109.5 . . ?
C937 C939 H93J 109.5 . . ?
C937 C939 H93K 109.5 . . ?
H93J C939 H93K 109.5 . . ?
C937 C939 H93L 109.5 . . ?
H93J C939 H93L 109.5 . . ?
H93K C939 H93L 109.5 . . ?
O946 C947 C948 117(2) . . ?
O946 C947 C949 122(2) . . ?
C948 C947 C949 119(2) . . ?
C947 C948 H94G 109.5 . . ?
C947 C948 H94H 109.5 . . ?
H94G C948 H94H 109.5 . . ?
C947 C948 H94I 109.5 . . ?
H94G C948 H94I 109.5 . . ?
H94H C948 H94I 109.5 . . ?
C947 C949 H94J 109.5 . . ?
C947 C949 H94K 109.5 . . ?
H94J C949 H94K 109.5 . . ?
C947 C949 H94L 109.5 . . ?
H94J C949 H94L 109.5 . . ?
H94K C949 H94L 109.5 . . ?
O951 C952 C953 113.8(18) . . ?
O951 C952 C954 124.4(19) . . ?
C953 C952 C954 121.5(18) . . ?
C952 C953 H95A 109.5 . . ?
C952 C953 H95B 109.5 . . ?
H95A C953 H95B 109.5 . . ?
C952 C953 H95C 109.5 . . ?
H95A C953 H95C 109.5 . . ?
H95B C953 H95C 109.5 . . ?
C952 C954 H95D 109.5 . . ?
C952 C954 H95E 109.5 . . ?
H95D C954 H95E 109.5 . . ?
C952 C954 H95F 109.5 . . ?
H95D C954 H95F 109.5 . . ?
H95E C954 H95F 109.5 . . ?
O961 C962 C963 116.9(19) . . ?
O961 C962 C964 123(2) . . ?
C963 C962 C964 120.2(17) . . ?
C962 C963 H96A 109.5 . . ?
C962 C963 H96B 109.5 . . ?
H96A C963 H96B 109.5 . . ?
C962 C963 H96C 109.5 . . ?
H96A C963 H96C 109.5 . . ?
H96B C963 H96C 109.5 . . ?
C962 C964 H96D 109.5 . . ?
C962 C964 H96E 109.5 . . ?
H96D C964 H96E 109.5 . . ?
C962 C964 H96F 109.5 . . ?
H96D C964 H96F 109.5 . . ?
H96E C964 H96F 109.5 . . ?
O971 C972 C973 119.5(17) . . ?
O971 C972 C974 121.9(17) . . ?
C973 C972 C974 118.6(14) . . ?
C972 C973 H97A 109.5 . . ?
C972 C973 H97B 109.5 . . ?
H97A C973 H97B 109.5 . . ?
C972 C973 H97C 109.5 . . ?
H97A C973 H97C 109.5 . . ?
H97B C973 H97C 109.5 . . ?
C972 C974 H97D 109.5 . . ?
C972 C974 H97E 109.5 . . ?
H97D C974 H97E 109.5 . . ?
C972 C974 H97F 109.5 . . ?
H97D C974 H97F 109.5 . . ?
H97E C974 H97F 109.5 . . ?
O981 C982 C983 119.1(16) . . ?
O981 C982 C984 117.5(18) . . ?
C983 C982 C984 123.4(16) . . ?
C982 C983 H98A 109.5 . . ?
C982 C983 H98B 109.5 . . ?
H98A C983 H98B 109.5 . . ?
C982 C983 H98C 109.5 . . ?
H98A C983 H98C 109.5 . . ?
H98B C983 H98C 109.5 . . ?
C982 C984 H98D 109.5 . . ?
C982 C984 H98E 109.5 . . ?
H98D C984 H98E 109.5 . . ?
C982 C984 H98F 109.5 . . ?
H98D C984 H98F 109.5 . . ?
H98E C984 H98F 109.5 . . ?
O991 C992 C993 115.9(17) . . ?
O991 C992 C994 122.2(18) . . ?
C993 C992 C994 121.8(17) . . ?
C992 C993 H99A 109.5 . . ?
C992 C993 H99B 109.5 . . ?
H99A C993 H99B 109.5 . . ?
C992 C993 H99C 109.5 . . ?
H99A C993 H99C 109.5 . . ?
H99B C993 H99C 109.5 . . ?
C992 C994 H99D 109.5 . . ?
C992 C994 H99E 109.5 . . ?
H99D C994 H99E 109.5 . . ?
C992 C994 H99F 109.5 . . ?
H99D C994 H99F 109.5 . . ?
H99E C994 H99F 109.5 . . ?

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
_geom_torsion_publ_flag
Co4 O111 C112 O113 24.9(13) . . . . ?
Co4 O111 C112 X114 -153.8(17) . . . . ?
Co4 O111 C112 C114 -156.0(7) . . . . ?
O111 C112 C114 C115 157.6(12) . . . . ?
O113 C112 C114 C115 -23.2(16) . . . . ?
X114 C112 C114 C115 -16(5) . . . . ?
O111 C112 C114 C116 36.8(15) . . . . ?
O113 C112 C114 C116 -144.0(12) . . . . ?
X114 C112 C114 C116 -137(6) . . . . ?
O111 C112 C114 C117 -85.0(14) . . . . ?
O113 C112 C114 C117 94.1(13) . . . . ?
X114 C112 C114 C117 101(5) . . . . ?
O111 C112 X114 X115 -154(2) . . . . ?
O113 C112 X114 X115 27(2) . . . . ?
C114 C112 X114 X115 -147(6) . . . . ?
O111 C112 X114 X116 78(2) . . . . ?
O113 C112 X114 X116 -100(2) . . . . ?
C114 C112 X114 X116 86(5) . . . . ?
O111 C112 X114 X117 -37(2) . . . . ?
O113 C112 X114 X117 144.4(17) . . . . ?
C114 C112 X114 X117 -29(5) . . . . ?
Co4 O121 C122 O123 -14.4(13) . . . . ?
Co4 O121 C122 C124 162.5(6) . . . . ?
O121 C122 O123 Cr4 25.0(13) . . . . ?
C124 C122 O123 Cr4 -152.0(6) . . . . ?
O121 C122 C124 C125 27.4(12) . . . . ?
O123 C122 C124 C125 -155.4(8) . . . . ?
O121 C122 C124 C127 149.5(8) . . . . ?
O123 C122 C124 C127 -33.2(11) . . . . ?
O121 C122 C124 C126 -92.1(10) . . . . ?
O123 C122 C124 C126 85.1(10) . . . . ?
Co4 O131 C132 O133 0.7(15) . . . . ?
Co4 O131 C132 C134 -176.9(7) . . . . ?
O131 C132 O133 Cr4 9.4(16) . . . . ?
C134 C132 O133 Cr4 -172.9(7) . . . . ?
O131 C132 C134 C136 -151.3(11) . . . . ?
O133 C132 C134 C136 30.8(14) . . . . ?
O131 C132 C134 C135 81.2(13) . . . . ?
O133 C132 C134 C135 -96.7(11) . . . . ?
O131 C132 C134 C137 -30.9(13) . . . . ?
O133 C132 C134 C137 151.2(9) . . . . ?
Cr4 O141 C142 O143 -0.2(14) . . . . ?
Cr4 O141 C142 C144 -176.2(6) . . . . ?
O141 C142 O143 Cr5 -32.1(12) . . . . ?
C144 C142 O143 Cr5 144.0(6) . . . . ?
O141 C142 C144 C147 -152.0(9) . . . . ?
O143 C142 C144 C147 31.6(13) . . . . ?
O141 C142 C144 C146 -26.4(13) . . . . ?
O143 C142 C144 C146 157.2(10) . . . . ?
O141 C142 C144 C145 90.3(11) . . . . ?
O143 C142 C144 C145 -86.1(11) . . . . ?
Cr4 O151 C152 O153 -12.7(13) . . . . ?
Cr4 O151 C152 C154 167.2(6) . . . . ?
O151 C152 O153 Cr5 -16.8(14) . . . . ?
C154 C152 O153 Cr5 163.4(6) . . . . ?
O151 C152 C154 C157 -172.5(8) . . . . ?
O153 C152 C154 C157 7.4(12) . . . . ?
O151 C152 C154 C156 67.1(10) . . . . ?
O153 C152 C154 C156 -113.1(9) . . . . ?
O151 C152 C154 C155 -50.8(12) . . . . ?
O153 C152 C154 C155 129.1(9) . . . . ?
Cr5 O161 C162 O163 1.1(16) . . . . ?
Cr5 O161 C162 X164 -179.4(11) . . . . ?
Cr5 O161 C162 C164 -174.4(8) . . . . ?
O161 C162 O163 Cr6 12.5(16) . . . . ?
X164 C162 O163 Cr6 -166.9(12) . . . . ?
C164 C162 O163 Cr6 -171.6(9) . . . . ?
O161 C162 C164 C167 -9.6(17) . . . . ?
O163 C162 C164 C167 174.4(12) . . . . ?
X164 C162 C164 C167 13(6) . . . . ?
O161 C162 C164 C165 112.5(15) . . . . ?
O163 C162 C164 C165 -63.4(16) . . . . ?
X164 C162 C164 C165 135(7) . . . . ?
O161 C162 C164 C166 -128.3(12) . . . . ?
O163 C162 C164 C166 55.7(14) . . . . ?
X164 C162 C164 C166 -105(6) . . . . ?
O161 C162 X164 X167 -39(2) . . . . ?
O163 C162 X164 X167 140.4(17) . . . . ?
C164 C162 X164 X167 161(7) . . . . ?
O161 C162 X164 X165 82.2(19) . . . . ?
O163 C162 X164 X165 -98.3(19) . . . . ?
C164 C162 X164 X165 -77(6) . . . . ?
O161 C162 X164 X166 -161.5(14) . . . . ?
O163 C162 X164 X166 18(2) . . . . ?
C164 C162 X164 X166 39(6) . . . . ?
Cr5 O171 C172 O173 -7.1(13) . . . . ?
Cr5 O171 C172 C174 166.8(6) . . . . ?
O171 C172 O173 Cr6 16.5(14) . . . . ?
C174 C172 O173 Cr6 -157.5(6) . . . . ?
O173 C172 C174 C175 -33.7(12) . . . . ?
O171 C172 C174 C175 152.0(9) . . . . ?
O173 C172 C174 C177 84.2(10) . . . . ?
O171 C172 C174 C177 -90.1(10) . . . . ?
O173 C172 C174 C176 -157.8(8) . . . . ?
O171 C172 C174 C176 27.8(11) . . . . ?
Cr6 O181 C182 O183 4.3(16) . . . . ?
Cr6 O181 C182 C184 -174.6(7) . . . . ?
O181 C182 O183 Co6 -18.2(15) . . . . ?
C184 C182 O183 Co6 160.8(7) . . . . ?
O181 C182 C184 C187 -16.1(15) . . . . ?
O183 C182 C184 C187 164.8(11) . . . . ?
O181 C182 C184 C186 111.1(12) . . . . ?
O183 C182 C184 C186 -68.0(13) . . . . ?
O181 C182 C184 C185 -130.6(10) . . . . ?
O183 C182 C184 C185 50.4(13) . . . . ?
Cr6 O191 C192 O193 -3.8(17) . . . . ?
Cr6 O191 C192 C194 178.3(8) . . . . ?
O191 C192 O193 Co6 0.9(14) . . . . ?
C194 C192 O193 Co6 178.7(7) . . . . ?
O193 C192 C194 C195 -106.4(12) . . . . ?
O191 C192 C194 C195 71.6(13) . . . . ?
O193 C192 C194 C196 16.5(15) . . . . ?
O191 C192 C194 C196 -165.5(10) . . . . ?
O193 C192 C194 C197 137.0(11) . . . . ?
O191 C192 C194 C197 -45.0(13) . . . . ?
Co5 O201 C202 O203 27.4(11) . . . . ?
Co5 O201 C202 C204 -152.5(6) . . . . ?
O203 C202 C204 C205 -49.1(13) . . . . ?
O201 C202 C204 C205 130.9(10) . . . . ?
O203 C202 C204 C207 -172.3(9) . . . . ?
O201 C202 C204 C207 7.7(12) . . . . ?
O203 C202 C204 C206 68.6(11) . . . . ?
O201 C202 C204 C206 -111.5(10) . . . . ?
Co5 O211 C212 O213 -11.9(8) . . . . ?
Co5 O211 C212 C214 167.4(8) . . . . ?
O211 C212 O213 Co5 12.2(8) . . . . ?
C214 C212 O213 Co5 -167.0(8) . . . . ?
O213 C212 C214 C216 -93.2(11) . . . . ?
O211 C212 C214 C216 87.6(11) . . . . ?
Co5 C212 C214 C216 179(100) . . . . ?
O213 C212 C214 C215 145.6(9) . . . . ?
O211 C212 C214 C215 -33.7(12) . . . . ?
Co5 C212 C214 C215 58(4) . . . . ?
O213 C212 C214 C217 25.7(13) . . . . ?
O211 C212 C214 C217 -153.6(9) . . . . ?
Co5 C212 C214 C217 -62(4) . . . . ?
Co5 O221 C222 O223 9.9(13) . . . . ?
Co5 O221 C222 C224 -171.8(7) . . . . ?
O221 C222 O223 Co6 31.3(16) . . . . ?
C224 C222 O223 Co6 -146.9(8) . . . . ?
O223 C222 C224 C226 117.7(10) . . . . ?
O221 C222 C224 C226 -60.7(12) . . . . ?
O223 C222 C224 C225 -4.8(14) . . . . ?
O221 C222 C224 C225 176.7(10) . . . . ?
O223 C222 C224 C227 -121.5(10) . . . . ?
O221 C222 C224 C227 60.1(12) . . . . ?
C236 N231 C232 C233 0.1(14) . . . . ?
Co6 N231 C232 C233 -170.1(7) . . . . ?
N231 C232 C233 C234 -1.7(15) . . . . ?
C232 C233 C234 N235 1.4(14) . . . . ?
C233 C234 N235 C236 0.3(13) . . . . ?
C233 C234 N235 Co7 -170.9(7) . . . . ?
C232 N231 C236 N235 2.0(13) . . . . ?
Co6 N231 C236 N235 173.6(6) . . . . ?
C232 N231 C236 C237 -176.8(8) . . . . ?
Co6 N231 C236 C237 -5.1(9) . . . . ?
C234 N235 C236 N231 -2.1(12) . . . . ?
Co7 N235 C236 N231 170.4(6) . . . . ?
C234 N235 C236 C237 176.6(7) . . . . ?
Co7 N235 C236 C237 -10.8(9) . . . . ?
N231 C236 C237 N242 5.7(11) . . . . ?
N235 C236 C237 N242 -173.2(7) . . . . ?
N231 C236 C237 N238 -174.3(7) . . . . ?
N235 C236 C237 N238 6.9(11) . . . . ?
N242 C237 N238 C239 -0.6(13) . . . . ?
C236 C237 N238 C239 179.3(7) . . . . ?
N242 C237 N238 Co7 -179.1(7) . . . . ?
C236 C237 N238 Co7 0.8(9) . . . . ?
C237 N238 C239 C240 -0.9(13) . . . . ?
Co7 N238 C239 C240 177.4(7) . . . . ?
N238 C239 C240 C241 1.2(14) . . . . ?
C239 C240 C241 N242 -0.1(14) . . . . ?
N238 C237 N242 C241 1.7(13) . . . . ?
C236 C237 N242 C241 -178.2(7) . . . . ?
N238 C237 N242 Co6 176.9(7) . . . . ?
C236 C237 N242 Co6 -3.0(9) . . . . ?
C240 C241 N242 C237 -1.3(13) . . . . ?
C240 C241 N242 Co6 -175.6(7) . . . . ?
Co7 O311 C312 O313 -18.8(13) . . . . ?
Co7 O311 C312 C314 158.7(7) . . . . ?
O311 C312 C314 C316 37.0(14) . . . . ?
O313 C312 C314 C316 -145.4(10) . . . . ?
O311 C312 C314 C315 159.7(9) . . . . ?
O313 C312 C314 C315 -22.7(12) . . . . ?
O311 C312 C314 C317 -81.4(11) . . . . ?
O313 C312 C314 C317 96.2(11) . . . . ?
Co7 O321 C322 O323 17.6(12) . . . . ?
Co7 O321 C322 C324 -159.7(6) . . . . ?
O321 C322 O323 Cr7 -31.7(12) . . . . ?
C324 C322 O323 Cr7 145.6(6) . . . . ?
O321 C322 C324 C325 -158.5(8) . . . . ?
O323 C322 C324 C325 24.1(11) . . . . ?
O321 C322 C324 C326 -33.5(11) . . . . ?
O323 C322 C324 C326 149.1(8) . . . . ?
O321 C322 C324 C327 84.1(9) . . . . ?
O323 C322 C324 C327 -93.3(9) . . . . ?
Co7 O331 C332 O333 -7.6(14) . . . . ?
Co7 O331 C332 C334 174.5(6) . . . . ?
O331 C332 O333 Cr7 -3.2(16) . . . . ?
C334 C332 O333 Cr7 174.7(6) . . . . ?
O333 C332 C334 C336 32.2(12) . . . . ?
O331 C332 C334 C336 -149.7(9) . . . . ?
O333 C332 C334 C337 -88.8(10) . . . . ?
O331 C332 C334 C337 89.3(10) . . . . ?
O333 C332 C334 C335 151.8(9) . . . . ?
O331 C332 C334 C335 -30.0(12) . . . . ?
Cr7 O341 C342 O343 2.7(13) . . . . ?
Cr7 O341 C342 C344 175.3(6) . . . . ?
O341 C342 O343 Cr8 31.2(11) . . . . ?
C344 C342 O343 Cr8 -141.7(6) . . . . ?
O341 C342 C344 C347 -97.2(10) . . . . ?
O343 C342 C344 C347 76.3(10) . . . . ?
O341 C342 C344 C346 23.4(12) . . . . ?
O343 C342 C344 C346 -163.2(9) . . . . ?
O341 C342 C344 C345 144.5(10) . . . . ?
O343 C342 C344 C345 -42.1(11) . . . . ?
Cr7 O351 C352 O353 12.9(12) . . . . ?
Cr7 O351 C352 C354 -168.3(6) . . . . ?
O351 C352 O353 Cr8 21.2(13) . . . . ?
C354 C352 O353 Cr8 -157.6(6) . . . . ?
O353 C352 C354 C357 -12.9(13) . . . . ?
O351 C352 C354 C357 168.2(10) . . . . ?
O353 C352 C354 C356 -136.5(9) . . . . ?
O351 C352 C354 C356 44.6(11) . . . . ?
O353 C352 C354 C355 106.1(9) . . . . ?
O351 C352 C354 C355 -72.8(10) . . . . ?
Cr8 O361 C362 O363 -13.8(13) . . . . ?
Cr8 O361 C362 C364 162.7(6) . . . . ?
O361 C362 O363 Cr9 -14.8(14) . . . . ?
C364 C362 O363 Cr9 168.7(6) . . . . ?
O361 C362 C364 C366 2.7(12) . . . . ?
O363 C362 C364 C366 179.5(8) . . . . ?
O361 C362 C364 C367 -118.0(9) . . . . ?
O363 C362 C364 C367 58.8(10) . . . . ?
O361 C362 C364 C365 123.9(9) . . . . ?
O363 C362 C364 C365 -59.3(10) . . . . ?
Cr8 O371 C372 O373 -14.4(13) . . . . ?
Cr8 O371 C372 C374 164.7(6) . . . . ?
O371 C372 O373 Cr9 -10.5(12) . . . . ?
C374 C372 O373 Cr9 170.4(6) . . . . ?
O373 C372 C374 C377 4.6(11) . . . . ?
O371 C372 C374 C377 -174.6(8) . . . . ?
O373 C372 C374 C375 126.8(8) . . . . ?
O371 C372 C374 C375 -52.3(9) . . . . ?
O373 C372 C374 C376 -115.4(9) . . . . ?
O371 C372 C374 C376 65.4(10) . . . . ?
Cr9 O381 C382 O383 17.4(14) . . . . ?
Cr9 O381 C382 X384 -154.2(10) . . . . ?
Cr9 O381 C382 C384 -176.5(8) . . . . ?
O381 C382 O383 Co9 10.9(14) . . . . ?
X384 C382 O383 Co9 -177.7(10) . . . . ?
C384 C382 O383 Co9 -154.3(9) . . . . ?
O383 C382 C384 C385 -137.6(14) . . . . ?
O381 C382 C384 C385 55.5(16) . . . . ?
X384 C382 C384 C385 -47(4) . . . . ?
O383 C382 C384 C386 -13.5(19) . . . . ?
O381 C382 C384 C386 179.6(14) . . . . ?
X384 C382 C384 C386 77(4) . . . . ?
O383 C382 C384 C387 105.5(14) . . . . ?
O381 C382 C384 C387 -61.4(15) . . . . ?
X384 C382 C384 C387 -164(5) . . . . ?
O383 C382 X384 X385 -135.5(16) . . . . ?
O381 C382 X384 X385 37(2) . . . . ?
C384 C382 X384 X385 123(5) . . . . ?
O383 C382 X384 X386 -6(2) . . . . ?
O381 C382 X384 X386 166.7(17) . . . . ?
C384 C382 X384 X386 -107(4) . . . . ?
O383 C382 X384 X387 109.4(15) . . . . ?
O381 C382 X384 X387 -78.3(16) . . . . ?
C384 C382 X384 X387 8(4) . . . . ?
Cr9 O391 C392 O393 7.6(14) . . . . ?
Cr9 O391 C392 C394 -173.7(6) . . . . ?
O391 C392 O393 Co9 6.9(12) . . . . ?
C394 C392 O393 Co9 -171.8(6) . . . . ?
O393 C392 C394 C396 113.0(10) . . . . ?
O391 C392 C394 C396 -65.8(10) . . . . ?
O393 C392 C394 C397 -127.9(9) . . . . ?
O391 C392 C394 C397 53.3(11) . . . . ?
O393 C392 C394 C395 -9.7(13) . . . . ?
O391 C392 C394 C395 171.6(9) . . . . ?
Co8 O401 C402 O403 -29.7(11) . . . . ?
Co8 O401 C402 C404 148.2(6) . . . . ?
O403 C402 C404 C406 -162.6(8) . . . . ?
O401 C402 C404 C406 19.5(11) . . . . ?
O403 C402 C404 C405 -37.3(11) . . . . ?
O401 C402 C404 C405 144.8(8) . . . . ?
O403 C402 C404 C407 77.9(10) . . . . ?
O401 C402 C404 C407 -100.1(9) . . . . ?
Co8 O411 C412 O413 10.9(8) . . . . ?
Co8 O411 C412 C414 -167.3(8) . . . . ?
O411 C412 O413 Co8 -11.1(8) . . . . ?
C414 C412 O413 Co8 167.1(8) . . . . ?
O413 C412 C414 C417 92.8(11) . . . . ?
O411 C412 C414 C417 -89.0(11) . . . . ?
Co8 C412 C414 C417 177(3) . . . . ?
O413 C412 C414 C416 -145.0(9) . . . . ?
O411 C412 C414 C416 33.2(12) . . . . ?
Co8 C412 C414 C416 -61(4) . . . . ?
O413 C412 C414 C415 -24.8(13) . . . . ?
O411 C412 C414 C415 153.4(9) . . . . ?
Co8 C412 C414 C415 59(4) . . . . ?
Co8 O421 C422 O423 -12.6(12) . . . . ?
Co8 O421 C422 C424 168.9(6) . . . . ?
O421 C422 O423 Co9 -22.1(14) . . . . ?
C424 C422 O423 Co9 156.3(7) . . . . ?
O423 C422 C424 C425 -117.1(8) . . . . ?
O421 C422 C424 C425 61.6(10) . . . . ?
O423 C422 C424 C426 3.2(12) . . . . ?
O421 C422 C424 C426 -178.2(8) . . . . ?
O423 C422 C424 C427 121.9(8) . . . . ?
O421 C422 C424 C427 -59.5(10) . . . . ?
C436 N431 C432 C433 -0.6(12) . . . . ?
Co9 N431 C432 C433 166.9(7) . . . . ?
N431 C432 C433 C434 1.7(14) . . . . ?
C432 C433 C434 N435 -1.1(14) . . . . ?
C433 C434 N435 C436 -0.6(13) . . . . ?
C433 C434 N435 Co10 165.8(7) . . . . ?
C432 N431 C436 N435 -1.3(12) . . . . ?
Co9 N431 C436 N435 -170.8(6) . . . . ?
C432 N431 C436 C437 179.9(7) . . . . ?
Co9 N431 C436 C437 10.4(8) . . . . ?
C434 N435 C436 N431 1.8(12) . . . . ?
Co10 N435 C436 N431 -166.8(6) . . . . ?
C434 N435 C436 C437 -179.3(7) . . . . ?
Co10 N435 C436 C437 12.0(8) . . . . ?
N431 C436 C437 N442 -8.2(10) . . . . ?
N435 C436 C437 N442 172.9(7) . . . . ?
N431 C436 C437 N438 172.1(7) . . . . ?
N435 C436 C437 N438 -6.8(10) . . . . ?
N442 C437 N438 C439 -2.1(11) . . . . ?
C436 C437 N438 C439 177.6(7) . . . . ?
N442 C437 N438 Co10 178.1(6) . . . . ?
C436 C437 N438 Co10 -2.2(8) . . . . ?
C437 N438 C439 C440 3.2(12) . . . . ?
Co10 N438 C439 C440 -177.1(6) . . . . ?
N438 C439 C440 C441 -1.3(13) . . . . ?
C439 C440 C441 N442 -1.8(13) . . . . ?
N438 C437 N442 C441 -0.9(12) . . . . ?
C436 C437 N442 C441 179.5(7) . . . . ?
N438 C437 N442 Co9 -179.0(6) . . . . ?
C436 C437 N442 Co9 1.3(8) . . . . ?
C440 C441 N442 C437 2.8(12) . . . . ?
C440 C441 N442 Co9 -179.4(6) . . . . ?
Co10 O511 C512 O513 31.2(11) . . . . ?
Co10 O511 C512 C514 -148.5(7) . . . . ?
O511 C512 C514 C515 169.6(9) . . . . ?
O513 C512 C514 C515 -10.2(12) . . . . ?
O511 C512 C514 C517 46.5(12) . . . . ?
O513 C512 C514 C517 -133.3(9) . . . . ?
O511 C512 C514 C516 -69.9(11) . . . . ?
O513 C512 C514 C516 110.3(9) . . . . ?
Co10 O521 C522 O523 -8.1(11) . . . . ?
Co10 O521 C522 C524 167.1(5) . . . . ?
O521 C522 O523 Cr10 30.7(12) . . . . ?
C524 C522 O523 Cr10 -144.6(6) . . . . ?
O521 C522 C524 C526 149.7(8) . . . . ?
O523 C522 C524 C526 -34.7(10) . . . . ?
O521 C522 C524 C527 24.2(11) . . . . ?
O523 C522 C524 C527 -160.2(8) . . . . ?
O521 C522 C524 C525 -93.5(9) . . . . ?
O523 C522 C524 C525 82.1(9) . . . . ?
Co10 O531 C532 O533 -3.0(12) . . . . ?
Co10 O531 C532 C534 -179.2(5) . . . . ?
O531 C532 O533 Cr10 17.7(14) . . . . ?
C534 C532 O533 Cr10 -166.1(6) . . . . ?
O533 C532 C534 C537 17.9(10) . . . . ?
O531 C532 C534 C537 -165.6(7) . . . . ?
O533 C532 C534 C536 -102.7(8) . . . . ?
O531 C532 C534 C536 73.8(9) . . . . ?
O533 C532 C534 C535 139.3(8) . . . . ?
O531 C532 C534 C535 -44.2(10) . . . . ?
Cr10 O541 C542 O543 -3.3(13) . . . . ?
Cr10 O541 C542 C544 -179.7(5) . . . . ?
O541 C542 O543 Cr11 -22.4(12) . . . . ?
C544 C542 O543 Cr11 154.0(6) . . . . ?
O541 C542 C544 C545 -162.7(8) . . . . ?
O543 C542 C544 C545 20.6(11) . . . . ?
O541 C542 C544 C547 -38.8(11) . . . . ?
O543 C542 C544 C547 144.5(8) . . . . ?
O541 C542 C544 C546 79.5(10) . . . . ?
O543 C542 C544 C546 -97.2(10) . . . . ?
Cr10 O551 C552 O553 -3.6(14) . . . . ?
Cr10 O551 C552 C554 173.8(6) . . . . ?
O551 C552 O553 Cr11 -18.8(15) . . . . ?
C554 C552 O553 Cr11 163.9(6) . . . . ?
O551 C552 C554 C556 56.9(11) . . . . ?
O553 C552 C554 C556 -125.5(9) . . . . ?
O551 C552 C554 C555 175.3(9) . . . . ?
O553 C552 C554 C555 -7.1(13) . . . . ?
O551 C552 C554 C557 -63.9(11) . . . . ?
O553 C552 C554 C557 113.8(10) . . . . ?
Cr11 O561 C562 O563 2(6) . . . . ?
Cr11 O561 C562 C564 173(3) . . . . ?
O561 C562 O563 Cr12 -23(5) . . . . ?
C564 C562 O563 Cr12 166(2) . . . . ?
O561 C562 C564 C565 -68(3) . . . . ?
O563 C562 C564 C565 104(3) . . . . ?
O561 C562 C564 C566 170(3) . . . . ?
O563 C562 C564 C566 -19(3) . . . . ?
O561 C562 C564 C567 53(3) . . . . ?
O563 C562 C564 C567 -135(3) . . . . ?
Cr11 Y561 X562 Y563 -38(10) . . . . ?
Cr11 Y561 X562 X564 157(4) . . . . ?
Y561 X562 Y563 Cr12 21(11) . . . . ?
X564 X562 Y563 Cr12 -174(5) . . . . ?
Y561 X562 X564 X565 -127(5) . . . . ?
Y563 X562 X564 X565 68(5) . . . . ?
Y561 X562 X564 X566 112(5) . . . . ?
Y563 X562 X564 X566 -54(5) . . . . ?
Y561 X562 X564 X567 -5(5) . . . . ?
Y563 X562 X564 X567 -171(5) . . . . ?
Cr11 O571 C572 O573 -25.5(12) . . . . ?
Cr11 O571 C572 C574 149.2(6) . . . . ?
O571 C572 O573 Cr12 -0.7(13) . . . . ?
C574 C572 O573 Cr12 -175.3(6) . . . . ?
O573 C572 C574 C577 -38.4(12) . . . . ?
O571 C572 C574 C577 146.4(9) . . . . ?
O573 C572 C574 C575 -160.9(9) . . . . ?
O571 C572 C574 C575 24.0(11) . . . . ?
O573 C572 C574 C576 79.6(10) . . . . ?
O571 C572 C574 C576 -95.5(10) . . . . ?
Cr12 O581 C582 O583 10(5) . . . . ?
Cr12 O581 C582 C584 -161.3(14) . . . . ?
O581 C582 O583 Co12 -7(8) . . . . ?
C584 C582 O583 Co12 165(4) . . . . ?
O583 C582 C584 C585 150(4) . . . . ?
O581 C582 C584 C585 -38(3) . . . . ?
O583 C582 C584 C586 25(4) . . . . ?
O581 C582 C584 C586 -162.5(14) . . . . ?
O583 C582 C584 C587 -91(4) . . . . ?
O581 C582 C584 C587 81.6(17) . . . . ?
Y563 Cr12 Y581 X582 175(5) . . . . ?
O591 Cr12 Y581 X582 -92(4) . . . . ?
O16 Cr12 Y581 X582 2(4) . . . . ?
O573 Cr12 Y581 X582 93(4) . . . . ?
O15 Cr12 Y581 X582 -128(5) . . . . ?
O563 Cr12 Y581 X582 -174(4) . . . . ?
O581 Cr12 Y581 X582 59(5) . . . . ?
Cr12 Y581 X582 Y583 14(10) . . . . ?
Cr12 Y581 X582 X584 -175(3) . . . . ?
Y581 X582 Y583 Co12 12(16) . . . . ?
X584 X582 Y583 Co12 -159(8) . . . . ?
Y583 X582 X584 X585 -139(8) . . . . ?
Y581 X582 X584 X585 49(4) . . . . ?
Y583 X582 X584 X586 -14(7) . . . . ?
Y581 X582 X584 X586 174(3) . . . . ?
Y583 X582 X584 X587 102(7) . . . . ?
Y581 X582 X584 X587 -70(3) . . . . ?
Cr12 O591 C592 O593 -1.8(17) . . . . ?
Cr12 O591 C592 C594 -177.7(7) . . . . ?
O591 C592 O593 Co12 16.6(16) . . . . ?
C594 C592 O593 Co12 -167.7(7) . . . . ?
O593 C592 C594 C595 -80.7(14) . . . . ?
O591 C592 C594 C595 95.4(13) . . . . ?
O593 C592 C594 C596 157.4(11) . . . . ?
O591 C592 C594 C596 -26.4(14) . . . . ?
O593 C592 C594 C597 35.0(13) . . . . ?
O591 C592 C594 C597 -148.9(10) . . . . ?
Co11 O601 C602 O603 32.1(10) . . . . ?
Co11 O601 C602 C604 -146.7(6) . . . . ?
O603 C602 C604 C607 -63.1(10) . . . . ?
O601 C602 C604 C607 115.8(9) . . . . ?
O603 C602 C604 C606 177.4(7) . . . . ?
O601 C602 C604 C606 -3.7(10) . . . . ?
O603 C602 C604 C605 55.9(10) . . . . ?
O601 C602 C604 C605 -125.2(9) . . . . ?
Co11 O611 C612 O613 -6.6(8) . . . . ?
Co11 O611 C612 C614 174.3(7) . . . . ?
O611 C612 O613 Co11 6.4(8) . . . . ?
C614 C612 O613 Co11 -174.5(8) . . . . ?
O613 C612 C614 C615 138.4(9) . . . . ?
O611 C612 C614 C615 -42.5(11) . . . . ?
O613 C612 C614 C616 17.0(13) . . . . ?
O611 C612 C614 C616 -163.9(9) . . . . ?
O613 C612 C614 C617 -101.2(10) . . . . ?
O611 C612 C614 C617 77.8(10) . . . . ?
Co11 O621 C622 O623 22.4(12) . . . . ?
Co11 O621 C622 C624 -163.1(5) . . . . ?
O621 C622 O623 Co12 17.4(16) . . . . ?
C624 C622 O623 Co12 -157.1(7) . . . . ?
O623 C622 C624 C626 -130.0(9) . . . . ?
O621 C622 C624 C626 55.0(10) . . . . ?
O623 C622 C624 C627 -5.4(11) . . . . ?
O621 C622 C624 C627 179.6(9) . . . . ?
O623 C622 C624 C625 111.5(9) . . . . ?
O621 C622 C624 C625 -63.5(9) . . . . ?
C636 N631 C632 C633 -2.6(13) . . . . ?
Co12 N631 C632 C633 -173.1(7) . . . . ?
N631 C632 C633 C634 2.9(14) . . . . ?
C632 C633 C634 N635 -0.9(14) . . . . ?
C633 C634 N635 C636 -1.2(13) . . . . ?
C633 C634 N635 Co1 -164.4(7) . . . . ?
C632 N631 C636 N635 0.3(13) . . . . ?
Co12 N631 C636 N635 172.1(7) . . . . ?
C632 N631 C636 C637 -179.7(8) . . . . ?
Co12 N631 C636 C637 -7.8(9) . . . . ?
C634 N635 C636 N631 1.6(13) . . . . ?
Co1 N635 C636 N631 167.3(7) . . . . ?
C634 N635 C636 C637 -178.4(7) . . . . ?
Co1 N635 C636 C637 -12.8(9) . . . . ?
N631 C636 C637 N638 -170.1(7) . . . . ?
N635 C636 C637 N638 10.0(11) . . . . ?
N631 C636 C637 N642 10.6(11) . . . . ?
N635 C636 C637 N642 -169.3(7) . . . . ?
N642 C637 N638 C639 0.6(12) . . . . ?
C636 C637 N638 C639 -178.6(7) . . . . ?
N642 C637 N638 Co1 177.4(6) . . . . ?
C636 C637 N638 Co1 -1.8(9) . . . . ?
C637 N638 C639 C640 -2.3(12) . . . . ?
Co1 N638 C639 C640 -178.7(6) . . . . ?
N638 C639 C640 C641 2.6(13) . . . . ?
C639 C640 C641 N642 -1.2(14) . . . . ?
C640 C641 N642 C637 -0.5(12) . . . . ?
C640 C641 N642 Co12 -171.3(6) . . . . ?
N638 C637 N642 C641 0.8(12) . . . . ?
C636 C637 N642 C641 -180.0(7) . . . . ?
N638 C637 N642 Co12 173.2(6) . . . . ?
C636 C637 N642 Co12 -7.6(9) . . . . ?
Co1 O711 C712 O713 -25.5(13) . . . . ?
Co1 O711 C712 C714 153.4(8) . . . . ?
O711 C712 C714 C717 68.8(14) . . . . ?
O713 C712 C714 C717 -112.2(12) . . . . ?
O711 C712 C714 C715 -170.2(11) . . . . ?
O713 C712 C714 C715 8.8(15) . . . . ?
O711 C712 C714 C716 -49.8(15) . . . . ?
O713 C712 C714 C716 129.2(11) . . . . ?
Co1 O721 C722 O723 10.4(12) . . . . ?
Co1 O721 C722 C724 -165.8(6) . . . . ?
O721 C722 O723 Cr1 -35.2(12) . . . . ?
C724 C722 O723 Cr1 141.1(7) . . . . ?
O721 C722 C724 C725 -26.3(12) . . . . ?
O723 C722 C724 C725 157.2(8) . . . . ?
O721 C722 C724 C726 -150.3(9) . . . . ?
O723 C722 C724 C726 33.2(12) . . . . ?
O721 C722 C724 C727 92.6(10) . . . . ?
O723 C722 C724 C727 -83.9(10) . . . . ?
Co1 O731 C732 O733 -1.5(15) . . . . ?
Co1 O731 C732 C734 177.1(7) . . . . ?
O731 C732 O733 Cr1 -15.2(17) . . . . ?
C734 C732 O733 Cr1 166.2(8) . . . . ?
O731 C732 C734 C736 170.2(11) . . . . ?
O733 C732 C734 C736 -11.0(15) . . . . ?
O731 C732 C734 C737 -66.6(12) . . . . ?
O733 C732 C734 C737 112.1(10) . . . . ?
O731 C732 C734 C735 52.0(13) . . . . ?
O733 C732 C734 C735 -129.3(10) . . . . ?
Cr1 O741 C742 O743 3.7(14) . . . . ?
Cr1 O741 C742 C744 179.6(6) . . . . ?
O741 C742 O743 Cr2 24.1(12) . . . . ?
C744 C742 O743 Cr2 -151.8(6) . . . . ?
O743 C742 C744 C746 -145.2(10) . . . . ?
O741 C742 C744 C746 38.6(12) . . . . ?
O743 C742 C744 C747 -20.8(12) . . . . ?
O741 C742 C744 C747 163.0(9) . . . . ?
O743 C742 C744 C745 96.9(11) . . . . ?
O741 C742 C744 C745 -79.3(11) . . . . ?
Cr1 O751 C752 O753 4.0(13) . . . . ?
Cr1 O751 C752 C754 -175.2(5) . . . . ?
O751 C752 O753 Cr2 21.7(13) . . . . ?
C754 C752 O753 Cr2 -159.0(6) . . . . ?
O751 C752 C754 C757 -176.0(8) . . . . ?
O753 C752 C754 C757 4.7(11) . . . . ?
O751 C752 C754 C756 62.5(10) . . . . ?
O753 C752 C754 C756 -116.8(9) . . . . ?
O751 C752 C754 C755 -54.5(10) . . . . ?
O753 C752 C754 C755 126.2(9) . . . . ?
Cr2 O761 C762 O763 25.7(18) . . . . ?
Cr2 O761 C762 C764 -157.5(8) . . . . ?
O761 C762 O763 Cr3 5.2(17) . . . . ?
C764 C762 O763 Cr3 -171.7(8) . . . . ?
O761 C762 C764 C766 -114.6(13) . . . . ?
O763 C762 C764 C766 62.5(15) . . . . ?
O761 C762 C764 C765 10.3(17) . . . . ?
O763 C762 C764 C765 -172.6(11) . . . . ?
O761 C762 C764 C767 128.2(12) . . . . ?
O763 C762 C764 C767 -54.7(15) . . . . ?
Cr2 O771 C772 O773 21.2(12) . . . . ?
Cr2 O771 C772 C774 -153.9(6) . . . . ?
O771 C772 O773 Cr3 11.0(14) . . . . ?
C774 C772 O773 Cr3 -173.9(6) . . . . ?
O773 C772 C774 C777 161.6(8) . . . . ?
O771 C772 C774 C777 -23.0(12) . . . . ?
O773 C772 C774 C776 39.0(13) . . . . ?
O771 C772 C774 C776 -145.6(10) . . . . ?
O773 C772 C774 C775 -79.8(10) . . . . ?
O771 C772 C774 C775 95.6(10) . . . . ?
O791 Cr3 O781 C782 101(3) . . . . ?
O773 Cr3 O781 C782 -82(3) . . . . ?
O22 Cr3 O781 C782 7(3) . . . . ?
O763 Cr3 O781 C782 -174(3) . . . . ?
Y781 Cr3 O781 C782 -81(6) . . . . ?
Cr3 O781 C782 O783 -7(5) . . . . ?
Cr3 O781 C782 C784 167.4(13) . . . . ?
O781 C782 O783 Co3 -34(4) . . . . ?
C784 C782 O783 Co3 151.2(17) . . . . ?
O781 C782 C784 C787 147(3) . . . . ?
O783 C782 C784 C787 -38(4) . . . . ?
O781 C782 C784 C786 -73(4) . . . . ?
O783 C782 C784 C786 102(3) . . . . ?
O781 C782 C784 C785 35(3) . . . . ?
O783 C782 C784 C785 -150(3) . . . . ?
Cr3 Y781 X782 Y783 -29(9) . . . . ?
Cr3 Y781 X782 X784 159(2) . . . . ?
Y781 X782 Y783 Co3 32(9) . . . . ?
X784 X782 Y783 Co3 -156(2) . . . . ?
Y781 X782 X784 X787 125(5) . . . . ?
Y783 X782 X784 X787 -48(6) . . . . ?
Y781 X782 X784 X786 -15(6) . . . . ?
Y783 X782 X784 X786 172(5) . . . . ?
Y781 X782 X784 X785 -124(5) . . . . ?
Y783 X782 X784 X785 63(5) . . . . ?
Cr3 O791 C792 O793 -1.2(15) . . . . ?
Cr3 O791 C792 C794 175.4(7) . . . . ?
O791 C792 O793 Co3 -26.7(16) . . . . ?
C794 C792 O793 Co3 156.6(7) . . . . ?
O793 C792 C794 C796 73.4(12) . . . . ?
O791 C792 C794 C796 -103.5(11) . . . . ?
O793 C792 C794 C797 -168.6(10) . . . . ?
O791 C792 C794 C797 14.5(14) . . . . ?
O793 C792 C794 C795 -46.9(13) . . . . ?
O791 C792 C794 C795 136.2(10) . . . . ?
Co2 O801 C802 O803 -33.0(10) . . . . ?
Co2 O801 C802 C804 146.3(6) . . . . ?
O803 C802 C804 C806 -176.7(8) . . . . ?
O801 C802 C804 C806 3.9(11) . . . . ?
O803 C802 C804 C807 -54.1(10) . . . . ?
O801 C802 C804 C807 126.5(8) . . . . ?
O803 C802 C804 C805 64.1(10) . . . . ?
O801 C802 C804 C805 -115.3(9) . . . . ?
Co2 O811 C812 O813 6.6(8) . . . . ?
Co2 O811 C812 C814 -174.2(7) . . . . ?
O811 C812 O813 Co2 -6.5(8) . . . . ?
C814 C812 O813 Co2 174.3(8) . . . . ?
O813 C812 C814 C817 -21.6(12) . . . . ?
O811 C812 C814 C817 159.3(8) . . . . ?
O813 C812 C814 C815 98.2(10) . . . . ?
O811 C812 C814 C815 -80.9(10) . . . . ?
O813 C812 C814 C816 -142.5(9) . . . . ?
O811 C812 C814 C816 38.3(11) . . . . ?
Co2 O821 C822 O823 -25.8(13) . . . . ?
Co2 O821 C822 C824 154.6(7) . . . . ?
O821 C822 O823 Co3 -9.1(17) . . . . ?
C824 C822 O823 Co3 170.5(7) . . . . ?
O823 C822 C824 C826 133.5(9) . . . . ?
O821 C822 C824 C826 -46.8(11) . . . . ?
O823 C822 C824 C825 -106.7(9) . . . . ?
O821 C822 C824 C825 72.9(11) . . . . ?
O823 C822 C824 C827 10.6(13) . . . . ?
O821 C822 C824 C827 -169.8(9) . . . . ?
C836 N831 C832 C833 -0.8(15) . . . . ?
Co3 N831 C832 C833 172.3(8) . . . . ?
N831 C832 C833 C834 1.7(18) . . . . ?
C832 C833 C834 N835 -2.2(18) . . . . ?
C833 C834 N835 C836 1.7(16) . . . . ?
C833 C834 N835 Co4 169.0(9) . . . . ?
C834 N835 C836 N831 -0.7(14) . . . . ?
Co4 N835 C836 N831 -170.0(7) . . . . ?
C834 N835 C836 C837 -179.5(8) . . . . ?
Co4 N835 C836 C837 11.2(10) . . . . ?
C832 N831 C836 N835 0.3(14) . . . . ?
Co3 N831 C836 N835 -173.6(7) . . . . ?
C832 N831 C836 C837 179.1(8) . . . . ?
Co3 N831 C836 C837 5.1(10) . . . . ?
N835 C836 C837 N842 171.5(8) . . . . ?
N831 C836 C837 N842 -7.4(12) . . . . ?
N835 C836 C837 N838 -9.0(11) . . . . ?
N831 C836 C837 N838 172.1(8) . . . . ?
N842 C837 N838 C839 -1.1(13) . . . . ?
C836 C837 N838 C839 179.5(7) . . . . ?
N842 C837 N838 Co4 -178.7(7) . . . . ?
C836 C837 N838 Co4 1.9(9) . . . . ?
C837 N838 C839 C840 0.9(13) . . . . ?
Co4 N838 C839 C840 178.1(7) . . . . ?
N838 C839 C840 C841 -0.4(15) . . . . ?
C839 C840 C841 N842 0.0(15) . . . . ?
N838 C837 N842 C841 0.7(13) . . . . ?
C836 C837 N842 C841 -179.8(8) . . . . ?
N838 C837 N842 Co3 -173.8(7) . . . . ?
C836 C837 N842 Co3 5.6(10) . . . . ?
C840 C841 N842 C837 -0.2(14) . . . . ?
C840 C841 N842 Co3 173.2(7) . . . . ?

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
O1 H1 O211 0.83 2.09 2.913(8) 169.4 .
O2 H2 O201 0.83 2.12 2.892(7) 154.7 .
O3 H3 O213 0.83 2.40 2.966(8) 125.9 .
O4 H4 O203 1.00 1.81 2.663(8) 141.1 .
O7 H7 O411 0.96 2.35 2.943(8) 119.7 .
O8 H8 O401 0.83 2.22 2.987(7) 154.2 .
O9 H9 O391 0.83 2.25 2.702(7) 114.4 .
O10 H10 O403 1.00 1.79 2.647(8) 140.9 .
O13 H13 O611 0.83 2.19 2.993(8) 161.4 .
O14 H14 O601 0.83 2.26 2.960(7) 141.9 .
O16 H16 O603 1.00 1.79 2.659(8) 143.0 .
O19 H19 O811 0.83 2.13 2.939(8) 164.7 .
O20 H20 O801 0.83 2.12 2.855(7) 147.3 .
O22 H22 O803 1.00 1.80 2.675(8) 144.7 .
O113 H113 O1 0.84 1.77 2.600(8) 168.8 .
O313 H313 O7 0.84 1.74 2.563(9) 168.2 .
O513 H513 O13 0.84 1.78 2.608(8) 169.0 .
O713 H713 O19 0.84 1.75 2.584(8) 169.8 .

_refine_diff_density_max         1.301
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 978061'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_cp208

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
octakis(μ3-hydroxo)-tetrakis(μ2-2,2'-bipyrimidine-N,N',N'',N''')
-octakis(μ2-hydroxo)-hexatriacontakis(μ2-pivalato)-tetrakis(pivalato-O,O')
-tetrakis(pivalato)-tetrakis(pivalic acid)-dodeca-chromium(III)
-dodeca-nickel(II) nonaacetone solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C272 H476 Cr12 N16 Ni12 O112, 9(C3 H6 O)'
_chemical_formula_sum            'C299 H530 Cr12 N16 Ni12 O121'
_chemical_formula_weight         7613.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   39.8265(9)
_cell_length_b                   26.8781(7)
_cell_length_c                   43.4526(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.9190(10)
_cell_angle_gamma                90
_cell_volume                     42519.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    102141
_cell_measurement_theta_min      0.90
_cell_measurement_theta_max      27.97

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             16112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7593
_exptl_absorpt_process_details   
'Platon; Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            744307
_diffrn_reflns_av_unetI/netI     0.1554
_diffrn_reflns_av_R_equivalents  0.2683
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         0.899
_diffrn_reflns_theta_max         27.970
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             102141
_reflns_number_gt                43268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 V2.0(Bruker, 2006)'
_computing_cell_refinement       'APEX2 V2.0(Bruker, 2006)'
_computing_data_reduction        'APEX2 V2.0(Bruker, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1291P)²+104.8663P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         102141
_refine_ls_number_parameters     4543
_refine_ls_number_restraints     2402
_refine_ls_R_factor_all          0.2212
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.3040
_refine_ls_wR_factor_gt          0.2256
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49259(19) 0.2452(3) 0.28678(18) 0.0334(16) Uani 1 1 d . . . . .
C2 C 0.4632(2) 0.2083(3) 0.28287(18) 0.0365(17) Uani 1 1 d . . . . .
C3 C 0.4210(2) 0.1533(3) 0.2511(2) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.4089 0.1360 0.2305 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4107(2) 0.1440(3) 0.2771(2) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.3914 0.1213 0.2746 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4292(2) 0.1686(3) 0.3069(2) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.4229 0.1625 0.3254 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5362(2) 0.2988(3) 0.3208(2) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.5498 0.3131 0.3423 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5428(2) 0.3146(3) 0.2939(2) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.5605 0.3397 0.2963 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5225(2) 0.2927(3) 0.2628(2) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.5270 0.3022 0.2437 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6896(2) 0.5431(3) 0.3453(2) 0.0387(17) Uani 1 1 d . . . . .
C10 C 0.7250(2) 0.5167(3) 0.35144(19) 0.0391(18) Uani 1 1 d . . . . .
C11 C 0.7647(2) 0.4548(4) 0.3771(3) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.7724 0.4277 0.3923 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7857(3) 0.4688(4) 0.3606(3) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.8073 0.4509 0.3633 0.091 Uiso 1 1 calc R U . . .
C13 C 0.7753(3) 0.5086(4) 0.3405(3) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.7904 0.5199 0.3298 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6512(2) 0.6070(3) 0.3201(2) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.6454 0.6364 0.3068 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6265(2) 0.5893(3) 0.3319(2) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.6038 0.6059 0.3270 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6355(2) 0.5461(3) 0.3513(2) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.6189 0.5332 0.3599 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5401(3) 0.1462(3) 0.3837(2) 0.060(3) Uani 1 1 d D . . . .
C34 C 0.5458(3) 0.0899(4) 0.3856(2) 0.085(3) Uani 1 1 d D U . . .
C35 C 0.5734(5) 0.0767(6) 0.3714(5) 0.106(7) Uani 0.63 1 d D U P A 1
H35A H 0.5647 0.0889 0.3482 0.159 Uiso 0.63 1 calc R U P A 1
H35B H 0.5763 0.0404 0.3716 0.159 Uiso 0.63 1 calc R U P A 1
H35C H 0.5971 0.0921 0.3851 0.159 Uiso 0.63 1 calc R U P A 1
C36 C 0.5101(5) 0.0650(6) 0.3639(5) 0.120(8) Uani 0.63 1 d D U P A 1
H36A H 0.5014 0.0781 0.3409 0.181 Uiso 0.63 1 calc R U P A 1
H36B H 0.4918 0.0718 0.3731 0.181 Uiso 0.63 1 calc R U P A 1
H36C H 0.5140 0.0290 0.3636 0.181 Uiso 0.63 1 calc R U P A 1
C37 C 0.5587(5) 0.0712(6) 0.4205(4) 0.088(5) Uani 0.63 1 d D U P A 1
H37A H 0.5406 0.0794 0.4297 0.132 Uiso 0.63 1 calc R U P A 1
H37B H 0.5823 0.0867 0.4344 0.132 Uiso 0.63 1 calc R U P A 1
H37C H 0.5618 0.0350 0.4206 0.132 Uiso 0.63 1 calc R U P A 1
C35B C 0.5410(11) 0.0691(9) 0.3525(6) 0.120(13) Uani 0.37 1 d D U P A 2
H35D H 0.5575 0.0863 0.3443 0.180 Uiso 0.37 1 calc R U P A 2
H35E H 0.5155 0.0738 0.3364 0.180 Uiso 0.37 1 calc R U P A 2
H35F H 0.5469 0.0336 0.3549 0.180 Uiso 0.37 1 calc R U P A 2
C36B C 0.5183(9) 0.0667(9) 0.3969(10) 0.160(19) Uani 0.37 1 d D U P A 2
H36D H 0.5226 0.0788 0.4194 0.241 Uiso 0.37 1 calc R U P A 2
H36E H 0.5210 0.0304 0.3974 0.241 Uiso 0.37 1 calc R U P A 2
H36F H 0.4934 0.0757 0.3811 0.241 Uiso 0.37 1 calc R U P A 2
C37B C 0.5834(7) 0.0779(10) 0.4114(8) 0.146(18) Uani 0.37 1 d D U P A 2
H37D H 0.6019 0.0898 0.4036 0.220 Uiso 0.37 1 calc R U P A 2
H37E H 0.5859 0.0418 0.4148 0.220 Uiso 0.37 1 calc R U P A 2
H37F H 0.5872 0.0943 0.4327 0.220 Uiso 0.37 1 calc R U P A 2
C38 C 0.4734(3) 0.2179(3) 0.4104(2) 0.062(3) Uani 1 1 d D . . . .
C39 C 0.4559(4) 0.1837(5) 0.4292(4) 0.061(6) Uani 0.54 1 d D U P B 1
C40 C 0.4713(8) 0.1924(9) 0.4651(4) 0.147(11) Uani 0.54 1 d D U P B 1
H40A H 0.4680 0.2274 0.4695 0.221 Uiso 0.54 1 calc R U P B 1
H40B H 0.4975 0.1844 0.4747 0.221 Uiso 0.54 1 calc R U P B 1
H40C H 0.4587 0.1712 0.4756 0.221 Uiso 0.54 1 calc R U P B 1
C41 C 0.4603(6) 0.1311(5) 0.4244(5) 0.078(6) Uani 0.54 1 d D U P B 1
H41A H 0.4509 0.1238 0.4002 0.117 Uiso 0.54 1 calc R U P B 1
H41B H 0.4465 0.1117 0.4345 0.117 Uiso 0.54 1 calc R U P B 1
H41C H 0.4864 0.1223 0.4352 0.117 Uiso 0.54 1 calc R U P B 1
C42 C 0.4166(5) 0.1929(11) 0.4169(7) 0.159(16) Uani 0.54 1 d D U P B 1
H42A H 0.4048 0.1850 0.3928 0.238 Uiso 0.54 1 calc R U P B 1
H42B H 0.4123 0.2279 0.4204 0.238 Uiso 0.54 1 calc R U P B 1
H42C H 0.4061 0.1718 0.4293 0.238 Uiso 0.54 1 calc R U P B 1
C39B C 0.4461(5) 0.1957(6) 0.4249(4) 0.076(9) Uani 0.46 1 d D U P B 2
C40B C 0.4448(7) 0.2239(10) 0.4527(5) 0.103(9) Uani 0.46 1 d D U P B 2
H40D H 0.4694 0.2253 0.4709 0.155 Uiso 0.46 1 calc R U P B 2
H40E H 0.4279 0.2078 0.4608 0.155 Uiso 0.46 1 calc R U P B 2
H40F H 0.4362 0.2577 0.4452 0.155 Uiso 0.46 1 calc R U P B 2
C41B C 0.4569(10) 0.1453(8) 0.4370(8) 0.23(2) Uani 0.46 1 d D U P B 2
H41D H 0.4574 0.1246 0.4186 0.350 Uiso 0.46 1 calc R U P B 2
H41E H 0.4392 0.1315 0.4451 0.350 Uiso 0.46 1 calc R U P B 2
H41F H 0.4814 0.1458 0.4555 0.350 Uiso 0.46 1 calc R U P B 2
C42B C 0.4085(4) 0.1928(10) 0.3999(6) 0.076(7) Uani 0.46 1 d D U P B 2
H42D H 0.4077 0.1726 0.3808 0.114 Uiso 0.46 1 calc R U P B 2
H42E H 0.3995 0.2263 0.3920 0.114 Uiso 0.46 1 calc R U P B 2
H42F H 0.3931 0.1775 0.4100 0.114 Uiso 0.46 1 calc R U P B 2
C43 C 0.4617(2) 0.3306(4) 0.3635(2) 0.050(2) Uani 1 1 d . . . . .
C44 C 0.4270(2) 0.3637(4) 0.3553(3) 0.065(3) Uani 1 1 d . . . . .
C45 C 0.4080(3) 0.3409(5) 0.3758(3) 0.091(4) Uani 1 1 d . . . . .
H45A H 0.4001 0.3071 0.3678 0.136 Uiso 1 1 calc R U . . .
H45B H 0.3866 0.3611 0.3733 0.136 Uiso 1 1 calc R U . . .
H45C H 0.4251 0.3399 0.3996 0.136 Uiso 1 1 calc R U . . .
C46 C 0.4025(3) 0.3603(6) 0.3181(3) 0.107(5) Uani 1 1 d . . . . .
H46A H 0.3955 0.3255 0.3120 0.160 Uiso 1 1 calc R U . . .
H46B H 0.4158 0.3728 0.3050 0.160 Uiso 1 1 calc R U . . .
H46C H 0.3804 0.3804 0.3131 0.160 Uiso 1 1 calc R U . . .
C47 C 0.4369(3) 0.4167(4) 0.3657(3) 0.079(3) Uani 1 1 d . . . . .
H47A H 0.4497 0.4310 0.3528 0.119 Uiso 1 1 calc R U . . .
H47B H 0.4529 0.4179 0.3898 0.119 Uiso 1 1 calc R U . . .
H47C H 0.4145 0.4358 0.3615 0.119 Uiso 1 1 calc R U . . .
C48 C 0.5345(2) 0.3692(3) 0.4821(2) 0.0446(19) Uani 1 1 d . . . . .
C49 C 0.5160(3) 0.3904(3) 0.5044(2) 0.056(2) Uani 1 1 d . . . . .
C50 C 0.5045(4) 0.3480(5) 0.5199(3) 0.101(4) Uani 1 1 d . U . . .
H50A H 0.4873 0.3269 0.5021 0.151 Uiso 1 1 calc R U . . .
H50B H 0.4926 0.3608 0.5341 0.151 Uiso 1 1 calc R U . . .
H50C H 0.5262 0.3285 0.5337 0.151 Uiso 1 1 calc R U . . .
C51 C 0.4829(4) 0.4215(6) 0.4809(3) 0.109(5) Uani 1 1 d . U . . .
H51A H 0.4917 0.4485 0.4708 0.163 Uiso 1 1 calc R U . . .
H51B H 0.4701 0.4358 0.4940 0.163 Uiso 1 1 calc R U . . .
H51C H 0.4660 0.4002 0.4631 0.163 Uiso 1 1 calc R U . . .
C52 C 0.5427(4) 0.4235(5) 0.5317(3) 0.094(4) Uani 1 1 d . U . . .
H52A H 0.5493 0.4522 0.5214 0.141 Uiso 1 1 calc R U . . .
H52B H 0.5649 0.4046 0.5449 0.141 Uiso 1 1 calc R U . . .
H52C H 0.5312 0.4351 0.5465 0.141 Uiso 1 1 calc R U . . .
C53 C 0.5975(3) 0.2721(3) 0.4824(2) 0.053(2) Uani 1 1 d . . . . .
C54 C 0.6157(3) 0.2327(4) 0.5105(3) 0.066(3) Uani 1 1 d . U . . .
C55 C 0.6564(4) 0.2346(5) 0.5234(3) 0.099(4) Uani 1 1 d . U . . .
H55A H 0.6650 0.2680 0.5321 0.148 Uiso 1 1 calc R U . . .
H55B H 0.6640 0.2269 0.5051 0.148 Uiso 1 1 calc R U . . .
H55C H 0.6671 0.2102 0.5415 0.148 Uiso 1 1 calc R U . . .
C56 C 0.6039(4) 0.2483(5) 0.5383(3) 0.105(4) Uani 1 1 d . U . . .
H56A H 0.6150 0.2805 0.5475 0.158 Uiso 1 1 calc R U . . .
H56B H 0.6119 0.2232 0.5562 0.158 Uiso 1 1 calc R U . . .
H56C H 0.5770 0.2513 0.5290 0.158 Uiso 1 1 calc R U . . .
C57 C 0.6019(4) 0.1813(4) 0.4968(3) 0.104(4) Uani 1 1 d . U . . .
H57A H 0.5751 0.1802 0.4890 0.156 Uiso 1 1 calc R U . . .
H57B H 0.6130 0.1565 0.5146 0.156 Uiso 1 1 calc R U . . .
H57C H 0.6086 0.1738 0.4780 0.156 Uiso 1 1 calc R U . . .
C58 C 0.6715(3) 0.4103(4) 0.5226(2) 0.056(2) Uani 1 1 d . . . . .
C59 C 0.6928(3) 0.4101(4) 0.5614(3) 0.068(3) Uani 1 1 d D U . . .
C60 C 0.7059(4) 0.4620(5) 0.5717(4) 0.121(5) Uani 1 1 d D U . . .
H60A H 0.6848 0.4843 0.5661 0.181 Uiso 1 1 calc R U . . .
H60B H 0.7209 0.4728 0.5597 0.181 Uiso 1 1 calc R U . . .
H60C H 0.7208 0.4631 0.5960 0.181 Uiso 1 1 calc R U . . .
C61 C 0.7246(5) 0.3750(7) 0.5691(4) 0.150(6) Uani 1 1 d D U . . .
H61A H 0.7153 0.3413 0.5619 0.225 Uiso 1 1 calc R U . . .
H61B H 0.7397 0.3749 0.5934 0.225 Uiso 1 1 calc R U . . .
H61C H 0.7395 0.3858 0.5572 0.225 Uiso 1 1 calc R U . . .
C62 C 0.6703(4) 0.3909(6) 0.5788(3) 0.111(4) Uani 1 1 d D U . . .
H62A H 0.6608 0.3578 0.5699 0.167 Uiso 1 1 calc R U . . .
H62B H 0.6496 0.4135 0.5748 0.167 Uiso 1 1 calc R U . . .
H62C H 0.6854 0.3885 0.6030 0.167 Uiso 1 1 calc R U . . .
C63 C 0.6044(3) 0.4850(3) 0.4554(2) 0.048(2) Uani 1 1 d . . . . .
C64 C 0.5883(3) 0.5358(3) 0.4584(2) 0.055(2) Uani 1 1 d . . . . .
C65 C 0.6006(4) 0.5760(4) 0.4395(3) 0.093(4) Uani 1 1 d . . . . .
H65A H 0.6275 0.5772 0.4488 0.139 Uiso 1 1 calc R U . . .
H65B H 0.5911 0.6085 0.4423 0.139 Uiso 1 1 calc R U . . .
H65C H 0.5910 0.5676 0.4155 0.139 Uiso 1 1 calc R U . . .
C66 C 0.5472(3) 0.5330(4) 0.4450(3) 0.082(3) Uani 1 1 d . . . . .
H66A H 0.5401 0.5084 0.4579 0.123 Uiso 1 1 calc R U . . .
H66B H 0.5373 0.5232 0.4213 0.123 Uiso 1 1 calc R U . . .
H66C H 0.5374 0.5657 0.4471 0.123 Uiso 1 1 calc R U . . .
C67 C 0.6046(3) 0.5478(4) 0.4961(2) 0.072(3) Uani 1 1 d . . . . .
H67A H 0.6314 0.5499 0.5044 0.108 Uiso 1 1 calc R U . . .
H67B H 0.5980 0.5215 0.5083 0.108 Uiso 1 1 calc R U . . .
H67C H 0.5949 0.5797 0.4998 0.108 Uiso 1 1 calc R U . . .
C68 C 0.7306(2) 0.3821(3) 0.4433(2) 0.051(2) Uani 1 1 d . . . . .
C69 C 0.7599(2) 0.3413(4) 0.4562(2) 0.072(3) Uani 1 1 d D . . . .
C70 C 0.7478(3) 0.3004(4) 0.4738(3) 0.079(3) Uani 1 1 d D . . . .
H70A H 0.7659 0.2734 0.4803 0.118 Uiso 1 1 calc R U . . .
H70B H 0.7239 0.2875 0.4585 0.118 Uiso 1 1 calc R U . . .
H70C H 0.7460 0.3140 0.4940 0.118 Uiso 1 1 calc R U . . .
C71 C 0.7942(3) 0.3674(5) 0.4814(4) 0.111(4) Uani 1 1 d D U . . .
H71A H 0.8149 0.3441 0.4889 0.167 Uiso 1 1 calc R U . . .
H71B H 0.7897 0.3787 0.5008 0.167 Uiso 1 1 calc R U . . .
H71C H 0.8000 0.3961 0.4705 0.167 Uiso 1 1 calc R U . . .
C72 C 0.7668(4) 0.3209(5) 0.4260(4) 0.109(4) Uani 1 1 d D U . . .
H72A H 0.7858 0.2951 0.4339 0.164 Uiso 1 1 calc R U . . .
H72B H 0.7750 0.3481 0.4157 0.164 Uiso 1 1 calc R U . . .
H72C H 0.7440 0.3067 0.4094 0.164 Uiso 1 1 calc R U . . .
C73 C 0.7186(2) 0.5206(4) 0.4541(3) 0.064(3) Uani 1 1 d D . . . .
C74 C 0.7361(3) 0.5692(6) 0.4706(3) 0.113(5) Uani 1 1 d D U . . .
C75 C 0.7750(4) 0.5713(8) 0.4760(5) 0.202(10) Uani 1 1 d D U . . .
H75A H 0.7771 0.5656 0.4545 0.302 Uiso 1 1 calc R U . . .
H75B H 0.7888 0.5456 0.4922 0.302 Uiso 1 1 calc R U . . .
H75C H 0.7850 0.6041 0.4848 0.302 Uiso 1 1 calc R U . . .
C76 C 0.7185(6) 0.6123(6) 0.4486(5) 0.227(11) Uani 1 1 d D U . . .
H76A H 0.7200 0.6080 0.4268 0.341 Uiso 1 1 calc R U . . .
H76B H 0.7313 0.6429 0.4593 0.341 Uiso 1 1 calc R U . . .
H76C H 0.6927 0.6144 0.4453 0.341 Uiso 1 1 calc R U . . .
C77 C 0.7335(5) 0.5783(7) 0.5029(4) 0.176(8) Uani 1 1 d D U . . .
H77A H 0.7077 0.5782 0.4995 0.265 Uiso 1 1 calc R U . . .
H77B H 0.7445 0.6107 0.5118 0.265 Uiso 1 1 calc R U . . .
H77C H 0.7467 0.5521 0.5189 0.265 Uiso 1 1 calc R U . . .
C78 C 0.6498(2) 0.3865(3) 0.3363(2) 0.048(2) Uani 1 1 d . . . . .
C79 C 0.6484(2) 0.3661(4) 0.3027(2) 0.063(3) Uani 1 1 d . . . . .
C80 C 0.6849(4) 0.3777(6) 0.2992(3) 0.108(4) Uani 1 1 d . U . . .
H80A H 0.7052 0.3602 0.3168 0.162 Uiso 1 1 calc R U . . .
H80B H 0.6895 0.4136 0.3014 0.162 Uiso 1 1 calc R U . . .
H80C H 0.6830 0.3666 0.2770 0.162 Uiso 1 1 calc R U . . .
C81 C 0.6174(3) 0.3960(5) 0.2745(3) 0.089(4) Uani 1 1 d . . . . .
H81A H 0.5936 0.3878 0.2748 0.134 Uiso 1 1 calc R U . . .
H81B H 0.6172 0.3872 0.2525 0.134 Uiso 1 1 calc R U . . .
H81C H 0.6220 0.4317 0.2784 0.134 Uiso 1 1 calc R U . . .
C82 C 0.6406(4) 0.3105(4) 0.3000(3) 0.085(4) Uani 1 1 d . . . . .
H82A H 0.6167 0.3045 0.3009 0.127 Uiso 1 1 calc R U . . .
H82B H 0.6598 0.2933 0.3188 0.127 Uiso 1 1 calc R U . . .
H82C H 0.6401 0.2981 0.2787 0.127 Uiso 1 1 calc R U . . .
C83 C 0.6371(2) 0.2865(3) 0.3938(2) 0.048(2) Uani 1 1 d . . . . .
C84 C 0.6435(3) 0.2305(3) 0.3922(2) 0.059(2) Uani 1 1 d . . . . .
C85 C 0.6800(3) 0.2212(4) 0.3887(3) 0.083(4) Uani 1 1 d . . . . .
H85A H 0.6837 0.1853 0.3874 0.124 Uiso 1 1 calc R U . . .
H85B H 0.7004 0.2349 0.4083 0.124 Uiso 1 1 calc R U . . .
H85C H 0.6792 0.2373 0.3682 0.124 Uiso 1 1 calc R U . . .
C86 C 0.6112(3) 0.2084(4) 0.3615(3) 0.068(3) Uani 1 1 d . . . . .
H86A H 0.6145 0.1724 0.3607 0.102 Uiso 1 1 calc R U . . .
H86B H 0.6107 0.2236 0.3408 0.102 Uiso 1 1 calc R U . . .
H86C H 0.5880 0.2153 0.3634 0.102 Uiso 1 1 calc R U . . .
C87 C 0.6452(3) 0.2088(4) 0.4250(3) 0.079(3) Uani 1 1 d . . . . .
H87A H 0.6479 0.1726 0.4247 0.119 Uiso 1 1 calc R U . . .
H87B H 0.6226 0.2170 0.4278 0.119 Uiso 1 1 calc R U . . .
H87C H 0.6663 0.2229 0.4439 0.119 Uiso 1 1 calc R U . . .
C88 C 0.5672(2) 0.4504(3) 0.36558(19) 0.0375(17) Uani 1 1 d . . . . .
C89 C 0.5294(2) 0.4642(3) 0.3368(2) 0.046(2) Uani 1 1 d . . . . .
C90 C 0.5381(3) 0.4872(5) 0.3084(3) 0.089(4) Uani 1 1 d . . . . .
H90A H 0.5490 0.4619 0.2991 0.133 Uiso 1 1 calc R U . . .
H90B H 0.5554 0.5148 0.3174 0.133 Uiso 1 1 calc R U . . .
H90C H 0.5153 0.4996 0.2906 0.133 Uiso 1 1 calc R U . . .
C91 C 0.5096(3) 0.5021(4) 0.3499(3) 0.072(3) Uani 1 1 d . . . . .
H91A H 0.5036 0.4868 0.3675 0.108 Uiso 1 1 calc R U . . .
H91B H 0.4870 0.5130 0.3313 0.108 Uiso 1 1 calc R U . . .
H91C H 0.5256 0.5309 0.3592 0.108 Uiso 1 1 calc R U . . .
C92 C 0.5055(3) 0.4185(4) 0.3236(3) 0.072(3) Uani 1 1 d . . . . .
H92A H 0.4999 0.4039 0.3416 0.108 Uiso 1 1 calc R U . . .
H92B H 0.5186 0.3941 0.3158 0.108 Uiso 1 1 calc R U . . .
H92C H 0.4826 0.4280 0.3048 0.108 Uiso 1 1 calc R U . . .
C93 C 0.7744(2) 0.6699(4) 0.3609(2) 0.064(3) Uani 1 1 d D . . . .
C94 C 0.8079(3) 0.6788(3) 0.3936(2) 0.074(3) Uani 1 1 d D . . . .
C95 C 0.8351(4) 0.7143(6) 0.3886(4) 0.101(7) Uani 0.63 1 d D U P C 1
H95A H 0.8561 0.7194 0.4101 0.152 Uiso 0.63 1 calc R U P C 1
H95B H 0.8230 0.7462 0.3802 0.152 Uiso 0.63 1 calc R U P C 1
H95C H 0.8436 0.7000 0.3722 0.152 Uiso 0.63 1 calc R U P C 1
C96 C 0.7957(4) 0.6994(7) 0.4205(3) 0.083(5) Uani 0.63 1 d D U P C 1
H96A H 0.7778 0.6767 0.4231 0.124 Uiso 0.63 1 calc R U P C 1
H96B H 0.7845 0.7322 0.4135 0.124 Uiso 0.63 1 calc R U P C 1
H96C H 0.8171 0.7023 0.4420 0.124 Uiso 0.63 1 calc R U P C 1
C97 C 0.8276(4) 0.6283(5) 0.4068(4) 0.106(7) Uani 0.63 1 d D U P C 1
H97A H 0.8106 0.6054 0.4109 0.159 Uiso 0.63 1 calc R U P C 1
H97B H 0.8491 0.6338 0.4279 0.159 Uiso 0.63 1 calc R U P C 1
H97C H 0.8353 0.6139 0.3901 0.159 Uiso 0.63 1 calc R U P C 1
C95B C 0.8155(6) 0.7354(5) 0.3985(5) 0.096(11) Uani 0.37 1 d D U P C 2
H95D H 0.8212 0.7483 0.3800 0.144 Uiso 0.37 1 calc R U P C 2
H95E H 0.8364 0.7414 0.4199 0.144 Uiso 0.37 1 calc R U P C 2
H95F H 0.7938 0.7524 0.3985 0.144 Uiso 0.37 1 calc R U P C 2
C96B C 0.8015(5) 0.6588(10) 0.4237(3) 0.094(11) Uani 0.37 1 d D U P C 2
H96D H 0.7800 0.6753 0.4247 0.141 Uiso 0.37 1 calc R U P C 2
H96E H 0.8231 0.6656 0.4445 0.141 Uiso 0.37 1 calc R U P C 2
H96F H 0.7972 0.6229 0.4212 0.141 Uiso 0.37 1 calc R U P C 2
C97B C 0.8419(3) 0.6538(10) 0.3921(5) 0.087(9) Uani 0.37 1 d D U P C 2
H97D H 0.8452 0.6656 0.3722 0.130 Uiso 0.37 1 calc R U P C 2
H97E H 0.8385 0.6176 0.3908 0.130 Uiso 0.37 1 calc R U P C 2
H97F H 0.8637 0.6622 0.4124 0.130 Uiso 0.37 1 calc R U P C 2
C98 C 0.7734(2) 0.6297(3) 0.2772(2) 0.048(2) Uani 1 1 d D . . . .
C99 C 0.8101(2) 0.6251(3) 0.27374(18) 0.059(2) Uani 1 1 d D . . . .
C100 C 0.8082(4) 0.5807(7) 0.2518(5) 0.107(8) Uani 0.58 1 d D U P D 1
H10A H 0.8316 0.5774 0.2495 0.161 Uiso 0.58 1 calc R U P D 1
H10B H 0.7883 0.5854 0.2296 0.161 Uiso 0.58 1 calc R U P D 1
H10C H 0.8037 0.5506 0.2623 0.161 Uiso 0.58 1 calc R U P D 1
C101 C 0.8408(3) 0.6176(8) 0.3080(4) 0.090(7) Uani 0.58 1 d D U P D 1
H10D H 0.8642 0.6147 0.3057 0.135 Uiso 0.58 1 calc R U P D 1
H10E H 0.8363 0.5872 0.3182 0.135 Uiso 0.58 1 calc R U P D 1
H10F H 0.8418 0.6461 0.3224 0.135 Uiso 0.58 1 calc R U P D 1
C102 C 0.8169(4) 0.6717(6) 0.2580(5) 0.107(8) Uani 0.58 1 d D U P D 1
H10G H 0.8404 0.6688 0.2558 0.160 Uiso 0.58 1 calc R U P D 1
H10H H 0.8178 0.7004 0.2723 0.160 Uiso 0.58 1 calc R U P D 1
H10I H 0.7971 0.6764 0.2357 0.160 Uiso 0.58 1 calc R U P D 1
C300 C 0.8029(5) 0.6156(12) 0.2375(3) 0.090(9) Uani 0.42 1 d D U P D 2
H30A H 0.8263 0.6127 0.2352 0.135 Uiso 0.42 1 calc R U P D 2
H30B H 0.7888 0.6434 0.2236 0.135 Uiso 0.42 1 calc R U P D 2
H30C H 0.7889 0.5847 0.2299 0.135 Uiso 0.42 1 calc R U P D 2
C301 C 0.8322(5) 0.5834(10) 0.2955(6) 0.104(11) Uani 0.42 1 d D U P D 2
H30D H 0.8556 0.5806 0.2932 0.155 Uiso 0.42 1 calc R U P D 2
H30E H 0.8186 0.5522 0.2885 0.155 Uiso 0.42 1 calc R U P D 2
H30F H 0.8369 0.5902 0.3191 0.155 Uiso 0.42 1 calc R U P D 2
C302 C 0.8303(6) 0.6741(8) 0.2838(10) 0.115(12) Uani 0.42 1 d D U P D 2
H30G H 0.8539 0.6716 0.2818 0.172 Uiso 0.42 1 calc R U P D 2
H30H H 0.8347 0.6817 0.3072 0.172 Uiso 0.42 1 calc R U P D 2
H30I H 0.8155 0.7005 0.2691 0.172 Uiso 0.42 1 calc R U P D 2
C103 C 0.6834(2) 0.5746(3) 0.2372(2) 0.0443(19) Uani 1 1 d . . . . .
C104 C 0.6749(3) 0.5329(3) 0.2107(3) 0.058(2) Uani 1 1 d . . . . .
C105 C 0.6455(4) 0.5503(5) 0.1773(3) 0.098(4) Uani 1 1 d . U . . .
H10J H 0.6405 0.5238 0.1605 0.147 Uiso 1 1 calc R U . . .
H10K H 0.6541 0.5800 0.1697 0.147 Uiso 1 1 calc R U . . .
H10L H 0.6229 0.5581 0.1802 0.147 Uiso 1 1 calc R U . . .
C106 C 0.6628(4) 0.4856(5) 0.2214(3) 0.096(4) Uani 1 1 d . U . . .
H10M H 0.6575 0.4606 0.2036 0.144 Uiso 1 1 calc R U . . .
H10N H 0.6406 0.4919 0.2253 0.144 Uiso 1 1 calc R U . . .
H10O H 0.6823 0.4735 0.2422 0.144 Uiso 1 1 calc R U . . .
C107 C 0.7095(4) 0.5249(6) 0.2064(4) 0.124(5) Uani 1 1 d . U . . .
H10P H 0.7059 0.4987 0.1897 0.185 Uiso 1 1 calc R U . . .
H10Q H 0.7289 0.5149 0.2280 0.185 Uiso 1 1 calc R U . . .
H10R H 0.7167 0.5559 0.1987 0.185 Uiso 1 1 calc R U . . .
C108 C 0.7156(2) 0.7933(3) 0.2624(2) 0.046(2) Uani 1 1 d . . . . .
C109 C 0.7453(2) 0.8332(4) 0.2741(2) 0.058(2) Uani 1 1 d . . . . .
C110 C 0.7488(4) 0.8499(5) 0.2422(3) 0.104(4) Uani 1 1 d . U . . .
H11A H 0.7252 0.8632 0.2264 0.155 Uiso 1 1 calc R U . . .
H11B H 0.7557 0.8214 0.2320 0.155 Uiso 1 1 calc R U . . .
H11C H 0.7677 0.8757 0.2477 0.155 Uiso 1 1 calc R U . . .
C111 C 0.7331(3) 0.8784(4) 0.2886(3) 0.087(4) Uani 1 1 d . U . . .
H11D H 0.7297 0.8683 0.3088 0.130 Uiso 1 1 calc R U . . .
H11E H 0.7098 0.8912 0.2718 0.130 Uiso 1 1 calc R U . . .
H11F H 0.7519 0.9044 0.2944 0.130 Uiso 1 1 calc R U . . .
C112 C 0.7805(3) 0.8143(5) 0.2990(4) 0.111(5) Uani 1 1 d . U . . .
H11G H 0.7772 0.8031 0.3192 0.167 Uiso 1 1 calc R U . . .
H11H H 0.7989 0.8408 0.3052 0.167 Uiso 1 1 calc R U . . .
H11I H 0.7887 0.7863 0.2894 0.167 Uiso 1 1 calc R U . . .
C113 C 0.6872(2) 0.7371(3) 0.1832(2) 0.045(2) Uani 1 1 d . . . . .
C114 C 0.6964(3) 0.7438(4) 0.1521(2) 0.056(2) Uani 1 1 d . . . . .
C115 C 0.6862(4) 0.7956(5) 0.1370(3) 0.092(4) Uani 1 1 d . U . . .
H11J H 0.7018 0.8203 0.1531 0.138 Uiso 1 1 calc R U . . .
H11K H 0.6604 0.8024 0.1322 0.138 Uiso 1 1 calc R U . . .
H11L H 0.6900 0.7975 0.1161 0.138 Uiso 1 1 calc R U . . .
C116 C 0.7372(4) 0.7329(6) 0.1625(4) 0.112(5) Uani 1 1 d . U . . .
H11M H 0.7519 0.7580 0.1788 0.167 Uiso 1 1 calc R U . . .
H11N H 0.7430 0.7338 0.1426 0.167 Uiso 1 1 calc R U . . .
H11O H 0.7430 0.6998 0.1729 0.167 Uiso 1 1 calc R U . . .
C117 C 0.6723(4) 0.7060(5) 0.1263(3) 0.093(4) Uani 1 1 d . U . . .
H11P H 0.6787 0.6723 0.1355 0.140 Uiso 1 1 calc R U . . .
H11Q H 0.6765 0.7087 0.1056 0.140 Uiso 1 1 calc R U . . .
H11R H 0.6464 0.7126 0.1212 0.140 Uiso 1 1 calc R U . . .
C118 C 0.6055(2) 0.8783(3) 0.1907(2) 0.052(2) Uani 1 1 d D . . . .
C119 C 0.6081(2) 0.9268(4) 0.1741(2) 0.080(3) Uani 1 1 d D . . . .
C120 C 0.6066(6) 0.9704(4) 0.1966(5) 0.101(7) Uani 0.55 1 d D U P E 1
H12A H 0.5832 0.9696 0.1991 0.151 Uiso 0.55 1 calc R U P E 1
H12B H 0.6088 1.0020 0.1863 0.151 Uiso 0.55 1 calc R U P E 1
H12C H 0.6270 0.9674 0.2189 0.151 Uiso 0.55 1 calc R U P E 1
C121 C 0.5743(4) 0.9317(7) 0.1403(4) 0.116(9) Uani 0.55 1 d D U P E 1
H12D H 0.5519 0.9260 0.1440 0.174 Uiso 0.55 1 calc R U P E 1
H12E H 0.5758 0.9069 0.1244 0.174 Uiso 0.55 1 calc R U P E 1
H12F H 0.5736 0.9651 0.1311 0.174 Uiso 0.55 1 calc R U P E 1
C122 C 0.6428(4) 0.9302(6) 0.1681(5) 0.081(6) Uani 0.55 1 d D U P E 1
H12G H 0.6432 0.9620 0.1572 0.121 Uiso 0.55 1 calc R U P E 1
H12H H 0.6435 0.9028 0.1535 0.121 Uiso 0.55 1 calc R U P E 1
H12I H 0.6642 0.9281 0.1897 0.121 Uiso 0.55 1 calc R U P E 1
C320 C 0.5804(5) 0.9646(5) 0.1748(6) 0.080(3) Uani 0.45 1 d D U P E 2
H32A H 0.5833 0.9955 0.1642 0.120 Uiso 0.45 1 calc R U P E 2
H32B H 0.5843 0.9713 0.1982 0.120 Uiso 0.45 1 calc R U P E 2
H32C H 0.5555 0.9515 0.1625 0.120 Uiso 0.45 1 calc R U P E 2
C321 C 0.6026(8) 0.9164(7) 0.1375(4) 0.134(13) Uani 0.45 1 d D U P E 2
H32D H 0.6227 0.8955 0.1374 0.202 Uiso 0.45 1 calc R U P E 2
H32E H 0.6024 0.9479 0.1261 0.202 Uiso 0.45 1 calc R U P E 2
H32F H 0.5792 0.8991 0.1258 0.202 Uiso 0.45 1 calc R U P E 2
C322 C 0.6473(4) 0.9481(7) 0.1927(6) 0.109(10) Uani 0.45 1 d D U P E 2
H32G H 0.6654 0.9223 0.1946 0.163 Uiso 0.45 1 calc R U P E 2
H32H H 0.6506 0.9591 0.2153 0.163 Uiso 0.45 1 calc R U P E 2
H32I H 0.6506 0.9765 0.1800 0.163 Uiso 0.45 1 calc R U P E 2
C123 C 0.5629(2) 0.7579(3) 0.1661(2) 0.0430(19) Uani 1 1 d . . . . .
C124 C 0.5393(3) 0.7419(4) 0.1297(2) 0.062(3) Uani 1 1 d . . . . .
C125 C 0.5354(4) 0.7904(5) 0.1086(3) 0.097(4) Uani 1 1 d . . . . .
H12J H 0.5228 0.8160 0.1161 0.146 Uiso 1 1 calc R U . . .
H12K H 0.5212 0.7833 0.0847 0.146 Uiso 1 1 calc R U . . .
H12L H 0.5599 0.8024 0.1119 0.146 Uiso 1 1 calc R U . . .
C126 C 0.5014(3) 0.7259(5) 0.1256(3) 0.094(4) Uani 1 1 d . . . . .
H12M H 0.4894 0.7532 0.1321 0.141 Uiso 1 1 calc R U . . .
H12N H 0.5033 0.6969 0.1399 0.141 Uiso 1 1 calc R U . . .
H12O H 0.4868 0.7170 0.1020 0.141 Uiso 1 1 calc R U . . .
C127 C 0.5593(3) 0.7016(5) 0.1184(3) 0.098(4) Uani 1 1 d . . . . .
H12P H 0.5439 0.6915 0.0952 0.148 Uiso 1 1 calc R U . . .
H12Q H 0.5641 0.6727 0.1333 0.148 Uiso 1 1 calc R U . . .
H12R H 0.5826 0.7149 0.1194 0.148 Uiso 1 1 calc R U . . .
C128 C 0.5722(2) 0.8811(3) 0.2838(2) 0.0445(19) Uani 1 1 d . . . . .
C129 C 0.5947(3) 0.9247(4) 0.3039(3) 0.071(3) Uani 1 1 d . U . . .
C130 C 0.5787(5) 0.9711(5) 0.2853(4) 0.132(5) Uani 1 1 d . U . . .
H13A H 0.5810 0.9710 0.2637 0.197 Uiso 1 1 calc R U . . .
H13B H 0.5918 0.9999 0.2986 0.197 Uiso 1 1 calc R U . . .
H13C H 0.5527 0.9730 0.2812 0.197 Uiso 1 1 calc R U . . .
C131 C 0.5963(4) 0.9245(5) 0.3396(3) 0.109(4) Uani 1 1 d . U . . .
H13D H 0.6026 0.8910 0.3491 0.163 Uiso 1 1 calc R U . . .
H13E H 0.5724 0.9342 0.3390 0.163 Uiso 1 1 calc R U . . .
H13F H 0.6151 0.9482 0.3535 0.163 Uiso 1 1 calc R U . . .
C132 C 0.6344(4) 0.9188(6) 0.3080(4) 0.121(5) Uani 1 1 d . U . . .
H13G H 0.6350 0.9147 0.2858 0.182 Uiso 1 1 calc R U . . .
H13H H 0.6453 0.8895 0.3218 0.182 Uiso 1 1 calc R U . . .
H13I H 0.6485 0.9485 0.3189 0.182 Uiso 1 1 calc R U . . .
C133 C 0.4855(2) 0.8606(3) 0.2044(2) 0.047(2) Uani 1 1 d D . . . .
C134 C 0.4515(3) 0.8847(3) 0.1770(2) 0.065(3) Uani 1 1 d D . . . .
C135 C 0.4584(4) 0.9003(5) 0.1476(3) 0.115(5) Uani 1 1 d D U . . .
H13J H 0.4801 0.9220 0.1550 0.172 Uiso 1 1 calc R U . . .
H13K H 0.4370 0.9185 0.1318 0.172 Uiso 1 1 calc R U . . .
H13L H 0.4628 0.8709 0.1364 0.172 Uiso 1 1 calc R U . . .
C136 C 0.4402(4) 0.9293(4) 0.1916(3) 0.103(4) Uani 1 1 d D U . . .
H13M H 0.4328 0.9185 0.2095 0.155 Uiso 1 1 calc R U . . .
H13N H 0.4195 0.9460 0.1738 0.155 Uiso 1 1 calc R U . . .
H13O H 0.4609 0.9525 0.2009 0.155 Uiso 1 1 calc R U . . .
C137 C 0.4204(3) 0.8478(5) 0.1673(3) 0.116(5) Uani 1 1 d D U . . .
H13P H 0.4151 0.8402 0.1869 0.174 Uiso 1 1 calc R U . . .
H13Q H 0.4273 0.8171 0.1591 0.174 Uiso 1 1 calc R U . . .
H13R H 0.3984 0.8620 0.1494 0.174 Uiso 1 1 calc R U . . .
C138 C 0.5544(2) 0.7197(3) 0.3178(2) 0.0454(19) Uani 1 1 d D . . . .
C139 C 0.5505(2) 0.6898(3) 0.3460(2) 0.067(3) Uani 1 1 d D U . . .
C140 C 0.5322(3) 0.6392(3) 0.3315(3) 0.099(4) Uani 1 1 d D U . . .
H14A H 0.5084 0.6450 0.3127 0.149 Uiso 1 1 calc R U . . .
H14B H 0.5284 0.6203 0.3492 0.149 Uiso 1 1 calc R U . . .
H14C H 0.5481 0.6202 0.3236 0.149 Uiso 1 1 calc R U . . .
C141 C 0.5888(3) 0.6813(5) 0.3748(2) 0.097(4) Uani 1 1 d D U . . .
H14D H 0.5998 0.7135 0.3842 0.146 Uiso 1 1 calc R U . . .
H14E H 0.6047 0.6640 0.3660 0.146 Uiso 1 1 calc R U . . .
H14F H 0.5862 0.6611 0.3925 0.146 Uiso 1 1 calc R U . . .
C142 C 0.5250(3) 0.7180(4) 0.3596(3) 0.096(4) Uani 1 1 d D U . . .
H14G H 0.5368 0.7493 0.3701 0.144 Uiso 1 1 calc R U . . .
H14H H 0.5208 0.6973 0.3762 0.144 Uiso 1 1 calc R U . . .
H14I H 0.5014 0.7253 0.3409 0.144 Uiso 1 1 calc R U . . .
C143 C 0.6491(2) 0.7593(3) 0.3258(2) 0.050(2) Uani 1 1 d . . . . .
C144 C 0.6802(3) 0.7673(4) 0.3602(2) 0.066(3) Uani 1 1 d . . . . .
C145 C 0.6671(3) 0.7977(5) 0.3823(3) 0.088(4) Uani 1 1 d . . . . .
H14J H 0.6871 0.8011 0.4047 0.133 Uiso 1 1 calc R U . . .
H14K H 0.6462 0.7810 0.3843 0.133 Uiso 1 1 calc R U . . .
H14L H 0.6596 0.8307 0.3724 0.133 Uiso 1 1 calc R U . . .
C146 C 0.7104(3) 0.7951(5) 0.3545(3) 0.097(4) Uani 1 1 d . . . . .
H14M H 0.7310 0.8010 0.3762 0.146 Uiso 1 1 calc R U . . .
H14N H 0.7008 0.8270 0.3436 0.146 Uiso 1 1 calc R U . . .
H14O H 0.7187 0.7752 0.3401 0.146 Uiso 1 1 calc R U . . .
C147 C 0.6940(3) 0.7177(4) 0.3772(3) 0.077(3) Uani 1 1 d . . . . .
H14P H 0.7133 0.7233 0.3998 0.116 Uiso 1 1 calc R U . . .
H14Q H 0.7041 0.6983 0.3638 0.116 Uiso 1 1 calc R U . . .
H14R H 0.6737 0.6994 0.3791 0.116 Uiso 1 1 calc R U . . .
C148 C 0.5574(2) 0.6622(3) 0.22776(19) 0.0448(19) Uani 1 1 d D . . . .
C149 C 0.55451(19) 0.6071(3) 0.21808(19) 0.064(2) Uani 1 1 d D . . . .
C150 C 0.5487(5) 0.6029(5) 0.1812(3) 0.114(7) Uani 0.66 1 d D U P F 1
H15A H 0.5267 0.6217 0.1671 0.170 Uiso 0.66 1 calc R U P F 1
H15B H 0.5455 0.5678 0.1744 0.170 Uiso 0.66 1 calc R U P F 1
H15C H 0.5701 0.6164 0.1784 0.170 Uiso 0.66 1 calc R U P F 1
C151 C 0.5884(3) 0.5787(4) 0.2394(3) 0.058(4) Uani 0.66 1 d D U P F 1
H15D H 0.5941 0.5846 0.2632 0.088 Uiso 0.66 1 calc R U P F 1
H15E H 0.6091 0.5898 0.2343 0.088 Uiso 0.66 1 calc R U P F 1
H15F H 0.5843 0.5431 0.2345 0.088 Uiso 0.66 1 calc R U P F 1
C152 C 0.5213(4) 0.5842(5) 0.2214(5) 0.105(6) Uani 0.66 1 d D U P F 1
H15G H 0.4993 0.6037 0.2083 0.157 Uiso 0.66 1 calc R U P F 1
H15H H 0.5251 0.5842 0.2452 0.157 Uiso 0.66 1 calc R U P F 1
H15I H 0.5181 0.5500 0.2130 0.157 Uiso 0.66 1 calc R U P F 1
C350 C 0.5240(5) 0.5981(6) 0.1842(4) 0.078(9) Uani 0.34 1 d D U P F 2
H35G H 0.5234 0.5627 0.1784 0.117 Uiso 0.34 1 calc R U P F 2
H35H H 0.5281 0.6181 0.1672 0.117 Uiso 0.34 1 calc R U P F 2
H35I H 0.5005 0.6075 0.1849 0.117 Uiso 0.34 1 calc R U P F 2
C351 C 0.5906(4) 0.5892(6) 0.2181(6) 0.064(2) Uani 0.34 1 d D U P F 2
H35J H 0.6110 0.6054 0.2364 0.095 Uiso 0.34 1 calc R U P F 2
H35K H 0.5916 0.5975 0.1965 0.095 Uiso 0.34 1 calc R U P F 2
H35L H 0.5925 0.5531 0.2214 0.095 Uiso 0.34 1 calc R U P F 2
C352 C 0.5469(8) 0.5769(5) 0.2444(5) 0.107(13) Uani 0.34 1 d D U P F 2
H35M H 0.5680 0.5794 0.2662 0.160 Uiso 0.34 1 calc R U P F 2
H35N H 0.5429 0.5420 0.2374 0.160 Uiso 0.34 1 calc R U P F 2
H35O H 0.5250 0.5900 0.2465 0.160 Uiso 0.34 1 calc R U P F 2
O1 O 0.53886(15) 0.26157(19) 0.39412(12) 0.0427(13) Uani 1 1 d . . . . .
H1B H 0.5548 0.2804 0.3857 0.051 Uiso 1 1 d R U . . .
O2 O 0.56294(13) 0.35338(18) 0.42603(12) 0.0350(11) Uani 1 1 d . . . . .
H2AL H 0.5755 0.3397 0.4123 0.042 Uiso 1 1 d R U . . .
O3 O 0.63702(13) 0.37862(19) 0.44591(12) 0.0365(11) Uani 1 1 d . . . . .
H377 H 0.6527 0.3487 0.4555 0.044 Uiso 1 1 d R U . . .
O4 O 0.65451(13) 0.44256(18) 0.40784(12) 0.0362(11) Uani 1 1 d . . . . .
H4A H 0.6362 0.4703 0.4012 0.043 Uiso 1 1 d R U . . .
O5 O 0.70650(13) 0.67098(19) 0.29229(13) 0.0395(12) Uani 1 1 d . . . . .
H5A H 0.6827 0.6770 0.2939 0.047 Uiso 1 1 d R U . . .
O6 O 0.65176(13) 0.71191(18) 0.23372(13) 0.0378(12) Uani 1 1 d . . . . .
H6B H 0.6468 0.7104 0.2542 0.045 Uiso 1 1 d R U . . .
O7 O 0.61049(13) 0.79109(18) 0.24294(12) 0.0357(11) Uani 1 1 d . . . . .
H7A H 0.6252 0.8173 0.2592 0.043 Uiso 1 1 d R U . . .
O8 O 0.54516(13) 0.77450(18) 0.24578(12) 0.0346(11) Uani 1 1 d . . . . .
H8A H 0.5294 0.7492 0.2294 0.041 Uiso 1 1 d R U . . .
O17 O 0.52212(19) 0.1673(2) 0.35683(15) 0.0602(16) Uani 1 1 d . . . . .
O18 O 0.5550(2) 0.1699(2) 0.41185(16) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.5504 0.2004 0.4085 0.108 Uiso 1 1 calc R U . . .
O19 O 0.47241(19) 0.2025(2) 0.38337(15) 0.0619(17) Uani 1 1 d . . . . .
O20 O 0.49055(18) 0.2558(2) 0.42627(16) 0.0649(18) Uani 1 1 d . . . . .
O21 O 0.45970(16) 0.2937(2) 0.34589(15) 0.0564(15) Uani 1 1 d . . . . .
O22 O 0.48915(15) 0.3431(2) 0.39025(15) 0.0529(15) Uani 1 1 d . . . . .
O23 O 0.51427(17) 0.3426(2) 0.45743(16) 0.0596(17) Uani 1 1 d . . . . .
O24 O 0.56798(16) 0.3784(2) 0.49065(14) 0.0479(14) Uani 1 1 d . . . . .
O25 O 0.56407(17) 0.2665(2) 0.46330(13) 0.0503(14) Uani 1 1 d . . . . .
O26 O 0.61707(15) 0.3090(2) 0.48268(14) 0.0484(14) Uani 1 1 d . . . . .
O27 O 0.63791(15) 0.4003(2) 0.51098(13) 0.0517(15) Uani 1 1 d . . . . .
O28 O 0.68994(16) 0.4234(3) 0.50600(14) 0.0601(17) Uani 1 1 d . . . . .
O29 O 0.58558(15) 0.44662(19) 0.45328(13) 0.0430(13) Uani 1 1 d . . . . .
O30 O 0.63726(15) 0.4852(2) 0.45814(14) 0.0469(13) Uani 1 1 d . . . . .
O31 O 0.70980(14) 0.3861(2) 0.45934(14) 0.0507(15) Uani 1 1 d . . . . .
O32 O 0.72973(15) 0.4092(2) 0.42041(16) 0.0590(17) Uani 1 1 d . . . . .
O33 O 0.70842(17) 0.4902(3) 0.46981(15) 0.0616(17) Uani 1 1 d . . . . .
O34 O 0.71575(17) 0.5166(2) 0.42505(17) 0.0596(17) Uani 1 1 d . . . . .
O35 O 0.67610(17) 0.4138(2) 0.35248(16) 0.0581(16) Uani 1 1 d . . . . .
O36 O 0.62327(15) 0.3754(2) 0.34385(14) 0.0517(15) Uani 1 1 d . . . . .
O37 O 0.66397(16) 0.3168(2) 0.40346(15) 0.0538(15) Uani 1 1 d . . . . .
O38 O 0.60468(14) 0.3027(2) 0.38613(13) 0.0434(13) Uani 1 1 d . . . . .
O39 O 0.57401(13) 0.4059(2) 0.37375(13) 0.0407(12) Uani 1 1 d . . . . .
O40 O 0.58921(14) 0.4862(2) 0.37884(14) 0.0477(14) Uani 1 1 d . . . . .
O41 O 0.75625(15) 0.6312(2) 0.35779(14) 0.0523(15) Uani 1 1 d . . . . .
O42 O 0.76646(17) 0.7043(2) 0.33826(16) 0.0591(16) Uani 1 1 d . . . . .
H42 H 0.7477 0.6959 0.3213 0.089 Uiso 1 1 calc R U . . .
O43 O 0.76880(15) 0.6061(2) 0.29991(16) 0.0582(16) Uani 1 1 d . . . . .
O44 O 0.74959(15) 0.6563(2) 0.25518(15) 0.0512(14) Uani 1 1 d . . . . .
O45 O 0.69748(17) 0.5615(2) 0.26762(15) 0.0523(15) Uani 1 1 d . . . . .
O46 O 0.67802(16) 0.6189(2) 0.22704(14) 0.0505(14) Uani 1 1 d . . . . .
O47 O 0.72559(14) 0.7494(2) 0.26113(14) 0.0463(13) Uani 1 1 d . . . . .
O48 O 0.68270(15) 0.8072(2) 0.25321(14) 0.0473(14) Uani 1 1 d . . . . .
O49 O 0.69850(16) 0.6986(2) 0.20005(15) 0.0520(14) Uani 1 1 d . . . . .
O50 O 0.66888(15) 0.7712(2) 0.18879(14) 0.0489(14) Uani 1 1 d . . . . .
O51 O 0.63082(17) 0.8478(2) 0.19765(16) 0.0555(16) Uani 1 1 d . . . . .
O52 O 0.57715(17) 0.8712(2) 0.19540(18) 0.0666(19) Uani 1 1 d . . . . .
O53 O 0.59712(15) 0.7541(2) 0.17655(13) 0.0470(13) Uani 1 1 d . . . . .
O54 O 0.54601(15) 0.7773(3) 0.18198(14) 0.0570(16) Uani 1 1 d . . . . .
O55 O 0.57773(16) 0.8706(2) 0.25743(16) 0.0520(15) Uani 1 1 d . . . . .
O56 O 0.55049(16) 0.8597(2) 0.29267(14) 0.0488(14) Uani 1 1 d . . . . .
O57 O 0.51255(16) 0.8529(2) 0.19740(16) 0.0610(17) Uani 1 1 d . . . . .
O58 O 0.48346(16) 0.8501(2) 0.23143(15) 0.0568(16) Uani 1 1 d . . . . .
O59 O 0.53697(16) 0.7584(2) 0.30945(14) 0.0510(14) Uani 1 1 d . . . . .
O60 O 0.57563(15) 0.7012(2) 0.30509(14) 0.0459(13) Uani 1 1 d . . . . .
O61 O 0.62244(16) 0.7899(2) 0.31458(14) 0.0507(14) Uani 1 1 d . . . . .
O62 O 0.64970(15) 0.7226(2) 0.30779(14) 0.0458(13) Uani 1 1 d . . . . .
O63 O 0.58841(14) 0.68043(19) 0.24530(14) 0.0450(13) Uani 1 1 d . . . . .
O64 O 0.52813(16) 0.6855(2) 0.21806(17) 0.0623(18) Uani 1 1 d . . . . .
Ni1 Ni 0.49433(3) 0.23562(4) 0.35382(3) 0.0462(3) Uani 1 1 d . . . . .
Ni2 Ni 0.62518(3) 0.37630(4) 0.39132(2) 0.0374(2) Uani 1 1 d . . . . .
Ni3 Ni 0.69368(3) 0.46035(4) 0.39147(3) 0.0398(2) Uani 1 1 d . . . . .
Ni4 Ni 0.72396(3) 0.60107(4) 0.30985(3) 0.0437(3) Uani 1 1 d . . . . .
Ni5 Ni 0.59443(3) 0.74006(4) 0.27500(3) 0.0384(2) Uani 1 1 d . . . . .
Ni6 Ni 0.51499(3) 0.80391(4) 0.26959(3) 0.0383(2) Uani 1 1 d . . . . .
N1 N 0.49642(17) 0.2581(2) 0.25921(16) 0.0398(15) Uani 1 1 d . . . . .
N2 N 0.51104(17) 0.2635(2) 0.31784(15) 0.0380(14) Uani 1 1 d . . . . .
N3 N 0.44726(17) 0.1854(2) 0.25351(16) 0.0390(15) Uani 1 1 d . . . . .
N4 N 0.45585(18) 0.2009(2) 0.31026(16) 0.0430(16) Uani 1 1 d . . . . .
N5 N 0.66824(17) 0.5216(2) 0.35819(17) 0.0434(16) Uani 1 1 d . . . . .
N6 N 0.68311(16) 0.5843(2) 0.32661(16) 0.0398(15) Uani 1 1 d . . . . .
N7 N 0.73343(17) 0.4784(3) 0.37239(18) 0.0469(17) Uani 1 1 d . . . . .
N8 N 0.74413(18) 0.5330(3) 0.33504(17) 0.0490(17) Uani 1 1 d . . . . .
Cr1 Cr 0.52728(4) 0.30426(5) 0.42512(3) 0.0431(3) Uani 1 1 d . . . . .
Cr2 Cr 0.60088(3) 0.37756(5) 0.46677(3) 0.0375(3) Uani 1 1 d . . . . .
Cr3 Cr 0.67289(3) 0.43518(5) 0.45703(3) 0.0430(3) Uani 1 1 d . . . . .
Cr4 Cr 0.70005(3) 0.68363(5) 0.24549(3) 0.0394(3) Uani 1 1 d . . . . .
Cr5 Cr 0.63948(3) 0.77840(5) 0.21587(3) 0.0381(3) Uani 1 1 d . . . . .
Cr6 Cr 0.56072(3) 0.82255(5) 0.22061(3) 0.0432(3) Uani 1 1 d . . . . .
C17 C 0.4439(2) 0.7627(3) 0.26221(19) 0.0375(17) Uani 1 1 d . . . . .
C18 C 0.4526(2) 0.7997(3) 0.28954(19) 0.0382(17) Uani 1 1 d . . . . .
C19 C 0.4917(2) 0.8589(3) 0.3220(2) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.5133 0.8787 0.3279 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4703(3) 0.8642(4) 0.3394(3) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.4772 0.8864 0.3580 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4382(2) 0.8367(3) 0.3298(2) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.4223 0.8416 0.3409 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4019(2) 0.7061(3) 0.2286(2) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.3791 0.6891 0.2215 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4254(2) 0.6960(3) 0.2134(2) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.4193 0.6716 0.1962 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4576(2) 0.7218(3) 0.2235(2) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.4734 0.7162 0.2124 0.063 Uiso 1 1 calc R U . . .
C25 C 0.34520(18) 0.4802(2) 0.07834(16) 0.0270(14) Uani 1 1 d . . . . .
C26 C 0.32841(19) 0.5108(3) 0.04778(17) 0.0309(15) Uani 1 1 d . . . . .
C27 C 0.2865(2) 0.5704(3) 0.0175(2) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.2671 0.5928 0.0151 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2987(2) 0.5667(3) -0.0076(2) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.2885 0.5866 -0.0273 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3267(2) 0.5329(3) -0.0034(2) 0.0450(19) Uani 1 1 d . . . . .
H29 H 0.3357 0.5303 -0.0205 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3840(2) 0.4173(3) 0.10547(19) 0.0408(18) Uani 1 1 d . . . . .
H30 H 0.4010 0.3922 0.1061 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3762(2) 0.4243(3) 0.1332(2) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.3877 0.4049 0.1530 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3511(2) 0.4608(3) 0.1309(2) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.3442 0.4654 0.1493 0.057 Uiso 1 1 calc R U . . .
C153 C 0.3363(2) 0.8483(3) 0.2368(2) 0.048(2) Uani 1 1 d . . . . .
C154 C 0.3312(3) 0.9018(4) 0.2268(3) 0.062(3) Uani 1 1 d . . . . .
C155 C 0.3607(4) 0.9177(4) 0.2141(3) 0.086(4) Uani 1 1 d . . . . .
H15J H 0.3851 0.9103 0.2315 0.129 Uiso 1 1 calc R U . . .
H15K H 0.3586 0.9535 0.2094 0.129 Uiso 1 1 calc R U . . .
H15L H 0.3570 0.8994 0.1935 0.129 Uiso 1 1 calc R U . . .
C156 C 0.2926(3) 0.9130(4) 0.2009(3) 0.077(3) Uani 1 1 d . . . . .
H15M H 0.2908 0.9482 0.1947 0.116 Uiso 1 1 calc R U . . .
H15N H 0.2747 0.9054 0.2105 0.116 Uiso 1 1 calc R U . . .
H15O H 0.2874 0.8925 0.1808 0.116 Uiso 1 1 calc R U . . .
C157 C 0.3382(3) 0.9311(4) 0.2597(3) 0.079(3) Uani 1 1 d . . . . .
H15P H 0.3633 0.9248 0.2761 0.119 Uiso 1 1 calc R U . . .
H15Q H 0.3207 0.9202 0.2689 0.119 Uiso 1 1 calc R U . . .
H15R H 0.3349 0.9668 0.2547 0.119 Uiso 1 1 calc R U . . .
C158 C 0.3323(2) 0.7802(3) 0.3159(2) 0.049(2) Uani 1 1 d . . . . .
C159 C 0.3225(3) 0.8099(4) 0.3413(2) 0.055(2) Uani 1 1 d . . . . .
C160 C 0.2932(4) 0.8458(6) 0.3214(4) 0.121(5) Uani 1 1 d . U . . .
H16A H 0.2711 0.8275 0.3070 0.181 Uiso 1 1 calc R U . . .
H16B H 0.3018 0.8660 0.3072 0.181 Uiso 1 1 calc R U . . .
H16C H 0.2874 0.8675 0.3367 0.181 Uiso 1 1 calc R U . . .
C161 C 0.3115(4) 0.7757(5) 0.3630(3) 0.099(4) Uani 1 1 d . U . . .
H16D H 0.2927 0.7524 0.3487 0.149 Uiso 1 1 calc R U . . .
H16E H 0.3016 0.7953 0.3764 0.149 Uiso 1 1 calc R U . . .
H16F H 0.3330 0.7570 0.3781 0.149 Uiso 1 1 calc R U . . .
C162 C 0.3557(4) 0.8406(6) 0.3649(3) 0.113(5) Uani 1 1 d . U . . .
H16G H 0.3488 0.8593 0.3808 0.170 Uiso 1 1 calc R U . . .
H16H H 0.3633 0.8638 0.3515 0.170 Uiso 1 1 calc R U . . .
H16I H 0.3761 0.8181 0.3773 0.170 Uiso 1 1 calc R U . . .
C163 C 0.3826(2) 0.6709(3) 0.3186(2) 0.049(2) Uani 1 1 d . . . . .
C164 C 0.4013(2) 0.6430(4) 0.3527(2) 0.060(2) Uani 1 1 d . . . . .
C165 C 0.4429(3) 0.6403(5) 0.3624(3) 0.084(3) Uani 1 1 d . . . . .
H16J H 0.4530 0.6741 0.3651 0.126 Uiso 1 1 calc R U . . .
H16K H 0.4476 0.6230 0.3447 0.126 Uiso 1 1 calc R U . . .
H16L H 0.4547 0.6221 0.3836 0.126 Uiso 1 1 calc R U . . .
C166 C 0.3923(4) 0.6731(5) 0.3777(3) 0.098(4) Uani 1 1 d . . . . .
H16M H 0.4033 0.7063 0.3801 0.147 Uiso 1 1 calc R U . . .
H16N H 0.4021 0.6563 0.3996 0.147 Uiso 1 1 calc R U . . .
H16O H 0.3656 0.6763 0.3697 0.147 Uiso 1 1 calc R U . . .
C167 C 0.3865(3) 0.5916(4) 0.3506(3) 0.094(4) Uani 1 1 d . . . . .
H16P H 0.3930 0.5719 0.3348 0.141 Uiso 1 1 calc R U . . .
H16Q H 0.3597 0.5931 0.3426 0.141 Uiso 1 1 calc R U . . .
H16R H 0.3971 0.5761 0.3729 0.141 Uiso 1 1 calc R U . . .
C168 C 0.2335(2) 0.7187(3) 0.2136(2) 0.0408(18) Uani 1 1 d . . . . .
C169 C 0.2003(2) 0.7534(3) 0.2029(2) 0.052(2) Uani 1 1 d . . . . .
C170 C 0.1844(4) 0.7603(5) 0.1645(3) 0.105(4) Uani 1 1 d . U . . .
H17A H 0.1631 0.7826 0.1575 0.157 Uiso 1 1 calc R U . . .
H17B H 0.1767 0.7279 0.1534 0.157 Uiso 1 1 calc R U . . .
H17C H 0.2032 0.7748 0.1580 0.157 Uiso 1 1 calc R U . . .
C171 C 0.1728(3) 0.7283(5) 0.2128(4) 0.102(4) Uani 1 1 d . U . . .
H17D H 0.1510 0.7494 0.2066 0.153 Uiso 1 1 calc R U . . .
H17E H 0.1835 0.7228 0.2372 0.153 Uiso 1 1 calc R U . . .
H17F H 0.1659 0.6963 0.2011 0.153 Uiso 1 1 calc R U . . .
C172 C 0.2107(3) 0.8038(4) 0.2197(4) 0.103(4) Uani 1 1 d . U . . .
H17G H 0.1889 0.8251 0.2125 0.154 Uiso 1 1 calc R U . . .
H17H H 0.2292 0.8192 0.2133 0.154 Uiso 1 1 calc R U . . .
H17I H 0.2208 0.7996 0.2442 0.154 Uiso 1 1 calc R U . . .
C173 C 0.2494(2) 0.6296(3) 0.2766(2) 0.0425(19) Uani 1 1 d . . . . .
C174 C 0.2302(2) 0.6113(3) 0.2991(2) 0.052(2) Uani 1 1 d . . . . .
C175 C 0.2537(4) 0.5685(6) 0.3207(4) 0.111(5) Uani 1 1 d . U . . .
H17J H 0.2545 0.5412 0.3061 0.167 Uiso 1 1 calc R U . . .
H17K H 0.2428 0.5565 0.3359 0.167 Uiso 1 1 calc R U . . .
H17L H 0.2787 0.5804 0.3340 0.167 Uiso 1 1 calc R U . . .
C176 C 0.1925(4) 0.5906(6) 0.2790(3) 0.113(5) Uani 1 1 d . U . . .
H17M H 0.1935 0.5675 0.2620 0.169 Uiso 1 1 calc R U . . .
H17N H 0.1756 0.6180 0.2680 0.169 Uiso 1 1 calc R U . . .
H17O H 0.1838 0.5730 0.2941 0.169 Uiso 1 1 calc R U . . .
C177 C 0.2315(4) 0.6511(6) 0.3237(4) 0.114(5) Uani 1 1 d . U . . .
H17P H 0.2567 0.6636 0.3350 0.171 Uiso 1 1 calc R U . . .
H17Q H 0.2235 0.6372 0.3405 0.171 Uiso 1 1 calc R U . . .
H17R H 0.2151 0.6784 0.3118 0.171 Uiso 1 1 calc R U . . .
C178 C 0.1868(2) 0.5581(3) 0.1601(2) 0.0409(18) Uani 1 1 d . . . . .
C179 C 0.1464(2) 0.5424(3) 0.1501(2) 0.050(2) Uani 1 1 d . . . . .
C180 C 0.1268(3) 0.5487(5) 0.1120(3) 0.081(3) Uani 1 1 d . . . . .
H18A H 0.1012 0.5379 0.1045 0.122 Uiso 1 1 calc R U . . .
H18B H 0.1391 0.5285 0.1009 0.122 Uiso 1 1 calc R U . . .
H18C H 0.1275 0.5838 0.1061 0.122 Uiso 1 1 calc R U . . .
C181 C 0.1459(3) 0.4878(4) 0.1578(4) 0.095(4) Uani 1 1 d . . . . .
H18D H 0.1206 0.4772 0.1523 0.143 Uiso 1 1 calc R U . . .
H18E H 0.1609 0.4820 0.1817 0.143 Uiso 1 1 calc R U . . .
H18F H 0.1560 0.4687 0.1442 0.143 Uiso 1 1 calc R U . . .
C182 C 0.1281(3) 0.5730(5) 0.1680(3) 0.084(4) Uani 1 1 d . . . . .
H18G H 0.1031 0.5606 0.1623 0.126 Uiso 1 1 calc R U . . .
H18H H 0.1269 0.6079 0.1611 0.126 Uiso 1 1 calc R U . . .
H18I H 0.1423 0.5705 0.1924 0.126 Uiso 1 1 calc R U . . .
C183 C 0.27725(18) 0.5100(3) 0.2125(2) 0.0410(18) Uani 1 1 d D . . . .
C184 C 0.29030(19) 0.4666(3) 0.2372(2) 0.059(2) Uani 1 1 d D . . . .
C185 C 0.3181(3) 0.4862(4) 0.2709(2) 0.110(5) Uani 1 1 d D U . . .
H18J H 0.3275 0.4584 0.2867 0.164 Uiso 1 1 calc R U . . .
H18K H 0.3061 0.5104 0.2800 0.164 Uiso 1 1 calc R U . . .
H18L H 0.3384 0.5023 0.2676 0.164 Uiso 1 1 calc R U . . .
C186 C 0.3079(3) 0.4271(3) 0.2237(2) 0.076(3) Uani 1 1 d D U . . .
H18M H 0.3162 0.3994 0.2397 0.114 Uiso 1 1 calc R U . . .
H18N H 0.3290 0.4414 0.2206 0.114 Uiso 1 1 calc R U . . .
H18O H 0.2899 0.4149 0.2021 0.114 Uiso 1 1 calc R U . . .
C187 C 0.2572(3) 0.4454(3) 0.2417(3) 0.100(4) Uani 1 1 d D U . . .
H18P H 0.2647 0.4163 0.2565 0.149 Uiso 1 1 calc R U . . .
H18Q H 0.2384 0.4356 0.2197 0.149 Uiso 1 1 calc R U . . .
H18R H 0.2470 0.4707 0.2518 0.149 Uiso 1 1 calc R U . . .
C188 C 0.2285(2) 0.6060(3) 0.07787(19) 0.0430(19) Uani 1 1 d . . . . .
C189 C 0.1971(2) 0.6378(4) 0.0561(2) 0.059(2) Uani 1 1 d . . . . .
C190 C 0.2070(3) 0.6664(5) 0.0310(3) 0.095(4) Uani 1 1 d . . . . .
H19A H 0.2289 0.6865 0.0430 0.143 Uiso 1 1 calc R U . . .
H19B H 0.1865 0.6882 0.0177 0.143 Uiso 1 1 calc R U . . .
H19C H 0.2119 0.6430 0.0160 0.143 Uiso 1 1 calc R U . . .
C191 C 0.1877(3) 0.6759(4) 0.0775(3) 0.090(4) Uani 1 1 d . . . . .
H19D H 0.2091 0.6971 0.0893 0.136 Uiso 1 1 calc R U . . .
H19E H 0.1810 0.6585 0.0940 0.136 Uiso 1 1 calc R U . . .
H19F H 0.1670 0.6964 0.0630 0.136 Uiso 1 1 calc R U . . .
C192 C 0.1643(3) 0.6042(5) 0.0377(3) 0.097(4) Uani 1 1 d . . . . .
H19G H 0.1436 0.6243 0.0228 0.145 Uiso 1 1 calc R U . . .
H19H H 0.1573 0.5870 0.0542 0.145 Uiso 1 1 calc R U . . .
H19I H 0.1708 0.5796 0.0244 0.145 Uiso 1 1 calc R U . . .
C193 C 0.2421(2) 0.4694(3) 0.0904(2) 0.0452(19) Uani 1 1 d D . . . .
C194 C 0.2273(3) 0.4171(5) 0.0794(3) 0.044(4) Uani 0.58 1 d D U P G 1
C195 C 0.2502(5) 0.3797(4) 0.1055(4) 0.069(5) Uani 0.58 1 d D U P G 1
H19J H 0.2483 0.3862 0.1269 0.104 Uiso 0.58 1 calc R U P G 1
H19K H 0.2760 0.3825 0.1087 0.104 Uiso 0.58 1 calc R U P G 1
H19L H 0.2413 0.3460 0.0978 0.104 Uiso 0.58 1 calc R U P G 1
C196 C 0.2285(5) 0.4049(5) 0.0460(3) 0.069(5) Uani 0.58 1 d D U P G 1
H19M H 0.2538 0.4078 0.0479 0.104 Uiso 0.58 1 calc R U P G 1
H19N H 0.2127 0.4282 0.0289 0.104 Uiso 0.58 1 calc R U P G 1
H19O H 0.2196 0.3709 0.0395 0.104 Uiso 0.58 1 calc R U P G 1
C197 C 0.1881(4) 0.4141(7) 0.0763(5) 0.076(7) Uani 0.58 1 d D U P G 1
H19P H 0.1873 0.4230 0.0979 0.114 Uiso 0.58 1 calc R U P G 1
H19Q H 0.1788 0.3802 0.0702 0.114 Uiso 0.58 1 calc R U P G 1
H19R H 0.1727 0.4373 0.0589 0.114 Uiso 0.58 1 calc R U P G 1
C394 C 0.2171(4) 0.4266(5) 0.0719(4) 0.037(5) Uani 0.42 1 d D U P G 2
C395 C 0.2364(8) 0.3778(4) 0.0853(7) 0.139(15) Uani 0.42 1 d D U P G 2
H39A H 0.2209 0.3502 0.0726 0.208 Uiso 0.42 1 calc R U P G 2
H39B H 0.2410 0.3745 0.1091 0.208 Uiso 0.42 1 calc R U P G 2
H39C H 0.2598 0.3770 0.0829 0.208 Uiso 0.42 1 calc R U P G 2
C396 C 0.2077(7) 0.4302(9) 0.0346(3) 0.092(9) Uani 0.42 1 d D U P G 2
H39D H 0.1910 0.4031 0.0229 0.138 Uiso 0.42 1 calc R U P G 2
H39E H 0.2302 0.4276 0.0308 0.138 Uiso 0.42 1 calc R U P G 2
H39F H 0.1958 0.4622 0.0261 0.138 Uiso 0.42 1 calc R U P G 2
C397 C 0.1821(5) 0.4287(11) 0.0777(8) 0.100(14) Uani 0.42 1 d D U P G 2
H39G H 0.1652 0.4025 0.0644 0.151 Uiso 0.42 1 calc R U P G 2
H39H H 0.1704 0.4613 0.0706 0.151 Uiso 0.42 1 calc R U P G 2
H39I H 0.1879 0.4236 0.1016 0.151 Uiso 0.42 1 calc R U P G 2
C198 C 0.3598(2) 0.6246(3) 0.1222(2) 0.0428(19) Uani 1 1 d . . . . .
C199 C 0.3919(2) 0.6444(3) 0.1150(2) 0.052(2) Uani 1 1 d . . . . .
C200 C 0.3956(3) 0.7011(4) 0.1212(3) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.4007 0.7079 0.1448 0.110 Uiso 1 1 calc R U . . .
H20B H 0.3726 0.7174 0.1066 0.110 Uiso 1 1 calc R U . . .
H20C H 0.4158 0.7138 0.1160 0.110 Uiso 1 1 calc R U . . .
C201 C 0.4274(2) 0.6197(4) 0.1384(3) 0.072(3) Uani 1 1 d . . . . .
H20D H 0.4317 0.6269 0.1618 0.109 Uiso 1 1 calc R U . . .
H20E H 0.4479 0.6326 0.1338 0.109 Uiso 1 1 calc R U . . .
H20F H 0.4255 0.5837 0.1348 0.109 Uiso 1 1 calc R U . . .
C202 C 0.3855(3) 0.6330(4) 0.0780(2) 0.073(3) Uani 1 1 d . . . . .
H20G H 0.3628 0.6491 0.0627 0.110 Uiso 1 1 calc R U . . .
H20H H 0.3835 0.5969 0.0743 0.110 Uiso 1 1 calc R U . . .
H20I H 0.4062 0.6457 0.0736 0.110 Uiso 1 1 calc R U . . .
C203 C 0.3013(2) 0.7101(3) 0.1495(2) 0.047(2) Uani 1 1 d . . . . .
C204 C 0.2973(3) 0.7642(3) 0.1384(3) 0.059(2) Uani 1 1 d . . . . .
C205 C 0.3328(3) 0.7924(4) 0.1586(3) 0.071(3) Uani 1 1 d . . . . .
H20J H 0.3530 0.7783 0.1539 0.106 Uiso 1 1 calc R U . . .
H20K H 0.3386 0.7896 0.1827 0.106 Uiso 1 1 calc R U . . .
H20L H 0.3297 0.8276 0.1520 0.106 Uiso 1 1 calc R U . . .
C206 C 0.2654(3) 0.7856(4) 0.1470(3) 0.087(4) Uani 1 1 d . . . . .
H20M H 0.2613 0.8207 0.1404 0.131 Uiso 1 1 calc R U . . .
H20N H 0.2721 0.7827 0.1713 0.131 Uiso 1 1 calc R U . . .
H20O H 0.2428 0.7667 0.1348 0.131 Uiso 1 1 calc R U . . .
C207 C 0.2877(4) 0.7672(4) 0.1002(3) 0.088(4) Uani 1 1 d . . . . .
H20P H 0.3076 0.7524 0.0955 0.132 Uiso 1 1 calc R U . . .
H20Q H 0.2845 0.8021 0.0930 0.132 Uiso 1 1 calc R U . . .
H20R H 0.2649 0.7489 0.0878 0.132 Uiso 1 1 calc R U . . .
C208 C 0.3672(2) 0.5551(3) 0.2117(2) 0.047(2) Uani 1 1 d . . . . .
C209 C 0.4043(2) 0.5477(4) 0.2421(2) 0.059(2) Uani 1 1 d . . . . .
C210 C 0.4337(3) 0.5583(5) 0.2284(3) 0.098(4) Uani 1 1 d . . . . .
H21A H 0.4311 0.5345 0.2104 0.146 Uiso 1 1 calc R U . . .
H21B H 0.4582 0.5548 0.2466 0.146 Uiso 1 1 calc R U . . .
H21C H 0.4307 0.5922 0.2194 0.146 Uiso 1 1 calc R U . . .
C211 C 0.4098(3) 0.4936(4) 0.2532(3) 0.079(3) Uani 1 1 d . . . . .
H21D H 0.4065 0.4724 0.2338 0.118 Uiso 1 1 calc R U . . .
H21E H 0.3917 0.4845 0.2622 0.118 Uiso 1 1 calc R U . . .
H21F H 0.4346 0.4891 0.2707 0.118 Uiso 1 1 calc R U . . .
C212 C 0.4086(3) 0.5831(5) 0.2710(3) 0.094(4) Uani 1 1 d . . . . .
H21G H 0.4066 0.6175 0.2631 0.141 Uiso 1 1 calc R U . . .
H21H H 0.4327 0.5780 0.2895 0.141 Uiso 1 1 calc R U . . .
H21I H 0.3893 0.5763 0.2789 0.141 Uiso 1 1 calc R U . . .
C213 C 0.3133(2) 0.3759(3) -0.0124(2) 0.0424(18) Uani 1 1 d . . . . .
C214 C 0.2750(2) 0.3709(3) -0.0402(2) 0.052(2) Uani 1 1 d . . . . .
C215 C 0.2499(3) 0.3500(4) -0.0241(3) 0.074(3) Uani 1 1 d . . . . .
H21J H 0.2498 0.3727 -0.0066 0.112 Uiso 1 1 calc R U . . .
H21K H 0.2590 0.3173 -0.0142 0.112 Uiso 1 1 calc R U . . .
H21L H 0.2248 0.3465 -0.0414 0.112 Uiso 1 1 calc R U . . .
C216 C 0.2617(3) 0.4228(4) -0.0540(3) 0.084(3) Uani 1 1 d . . . . .
H21M H 0.2618 0.4442 -0.0357 0.126 Uiso 1 1 calc R U . . .
H21N H 0.2368 0.4206 -0.0716 0.126 Uiso 1 1 calc R U . . .
H21O H 0.2782 0.4368 -0.0635 0.126 Uiso 1 1 calc R U . . .
C217 C 0.2749(3) 0.3382(4) -0.0686(2) 0.065(3) Uani 1 1 d . . . . .
H21P H 0.2912 0.3525 -0.0781 0.098 Uiso 1 1 calc R U . . .
H21Q H 0.2499 0.3360 -0.0860 0.098 Uiso 1 1 calc R U . . .
H21R H 0.2835 0.3048 -0.0598 0.098 Uiso 1 1 calc R U . . .
C218 C 0.3958(2) 0.4242(3) -0.02450(19) 0.0359(17) Uani 1 1 d . . . . .
C219 C 0.3892(2) 0.4355(3) -0.06122(19) 0.0417(18) Uani 1 1 d . . . . .
C220 C 0.4026(3) 0.4899(3) -0.0615(2) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.4288 0.4923 -0.0467 0.089 Uiso 1 1 calc R U . . .
H22B H 0.3886 0.5125 -0.0534 0.089 Uiso 1 1 calc R U . . .
H22C H 0.3988 0.4991 -0.0845 0.089 Uiso 1 1 calc R U . . .
C221 C 0.4110(3) 0.3998(4) -0.0732(2) 0.057(2) Uani 1 1 d . . . . .
H22D H 0.4373 0.4040 -0.0595 0.086 Uiso 1 1 calc R U . . .
H22E H 0.4059 0.4067 -0.0968 0.086 Uiso 1 1 calc R U . . .
H22F H 0.4038 0.3655 -0.0711 0.086 Uiso 1 1 calc R U . . .
C222 C 0.3489(3) 0.4306(4) -0.0834(2) 0.067(3) Uani 1 1 d . . . . .
H22G H 0.3447 0.4376 -0.1068 0.100 Uiso 1 1 calc R U . . .
H22H H 0.3350 0.4544 -0.0760 0.100 Uiso 1 1 calc R U . . .
H22I H 0.3407 0.3967 -0.0817 0.100 Uiso 1 1 calc R U . . .
C223 C 0.4529(2) 0.4694(3) 0.06000(18) 0.0365(17) Uani 1 1 d . . . . .
C224 C 0.4819(2) 0.5098(3) 0.0672(2) 0.0437(19) Uani 1 1 d . . . . .
C225 C 0.5192(3) 0.4934(4) 0.0929(2) 0.065(3) Uani 1 1 d . . . . .
H22J H 0.5370 0.5204 0.0967 0.098 Uiso 1 1 calc R U . . .
H22K H 0.5274 0.4640 0.0845 0.098 Uiso 1 1 calc R U . . .
H22L H 0.5173 0.4853 0.1141 0.098 Uiso 1 1 calc R U . . .
C226 C 0.4697(3) 0.5583(4) 0.0791(3) 0.082(3) Uani 1 1 d . . . . .
H22M H 0.4885 0.5839 0.0832 0.123 Uiso 1 1 calc R U . . .
H22N H 0.4665 0.5517 0.0999 0.123 Uiso 1 1 calc R U . . .
H22O H 0.4464 0.5698 0.0616 0.123 Uiso 1 1 calc R U . . .
C227 C 0.4841(3) 0.5190(4) 0.0335(2) 0.074(3) Uani 1 1 d . . . . .
H22P H 0.5023 0.5450 0.0362 0.111 Uiso 1 1 calc R U . . .
H22Q H 0.4601 0.5296 0.0170 0.111 Uiso 1 1 calc R U . . .
H22R H 0.4915 0.4882 0.0258 0.111 Uiso 1 1 calc R U . . .
C228 C 0.4278(2) 0.2549(3) 0.0179(2) 0.0405(18) Uani 1 1 d . . . . .
C229 C 0.4100(2) 0.2186(4) -0.0118(2) 0.055(2) Uani 1 1 d . . . . .
C230 C 0.4368(3) 0.2140(5) -0.0286(3) 0.094(4) Uani 1 1 d . U . . .
H23A H 0.4597 0.1987 -0.0129 0.141 Uiso 1 1 calc R U . . .
H23B H 0.4420 0.2471 -0.0350 0.141 Uiso 1 1 calc R U . . .
H23C H 0.4259 0.1931 -0.0487 0.141 Uiso 1 1 calc R U . . .
C231 C 0.4048(3) 0.1672(4) 0.0000(3) 0.081(3) Uani 1 1 d . U . . .
H23D H 0.4285 0.1549 0.0164 0.121 Uiso 1 1 calc R U . . .
H23E H 0.3954 0.1446 -0.0193 0.121 Uiso 1 1 calc R U . . .
H23F H 0.3873 0.1690 0.0106 0.121 Uiso 1 1 calc R U . . .
C232 C 0.3735(3) 0.2391(4) -0.0365(3) 0.092(4) Uani 1 1 d . U . . .
H23G H 0.3618 0.2148 -0.0545 0.137 Uiso 1 1 calc R U . . .
H23H H 0.3777 0.2701 -0.0462 0.137 Uiso 1 1 calc R U . . .
H23I H 0.3576 0.2456 -0.0247 0.137 Uiso 1 1 calc R U . . .
C233 C 0.5119(2) 0.3221(3) 0.0380(2) 0.0420(18) Uani 1 1 d . . . . .
C234 C 0.5427(2) 0.3257(4) 0.0251(2) 0.057(2) Uani 1 1 d . . . . .
C235 C 0.5703(3) 0.2850(5) 0.0395(3) 0.090(4) Uani 1 1 d . U . . .
H23J H 0.5811 0.2873 0.0641 0.135 Uiso 1 1 calc R U . . .
H23K H 0.5897 0.2884 0.0313 0.135 Uiso 1 1 calc R U . . .
H23L H 0.5582 0.2527 0.0326 0.135 Uiso 1 1 calc R U . . .
C236 C 0.5250(3) 0.3262(5) -0.0130(3) 0.088(4) Uani 1 1 d . U . . .
H23M H 0.5129 0.2942 -0.0212 0.133 Uiso 1 1 calc R U . . .
H23N H 0.5439 0.3318 -0.0217 0.133 Uiso 1 1 calc R U . . .
H23O H 0.5067 0.3529 -0.0207 0.133 Uiso 1 1 calc R U . . .
C237 C 0.5618(3) 0.3754(5) 0.0367(3) 0.091(4) Uani 1 1 d . U . . .
H23P H 0.5733 0.3763 0.0614 0.137 Uiso 1 1 calc R U . . .
H23Q H 0.5438 0.4023 0.0284 0.137 Uiso 1 1 calc R U . . .
H23R H 0.5807 0.3797 0.0279 0.137 Uiso 1 1 calc R U . . .
C238 C 0.5502(2) 0.2752(3) 0.1498(2) 0.0424(19) Uani 1 1 d . . . . .
C239 C 0.5903(2) 0.2933(4) 0.1656(2) 0.056(2) Uani 1 1 d . . . . .
C240 C 0.6041(3) 0.2941(5) 0.2036(3) 0.089(4) Uani 1 1 d . U . . .
H24A H 0.5906 0.3194 0.2103 0.134 Uiso 1 1 calc R U . . .
H24B H 0.6304 0.3022 0.2135 0.134 Uiso 1 1 calc R U . . .
H24C H 0.6003 0.2614 0.2116 0.134 Uiso 1 1 calc R U . . .
C241 C 0.5932(3) 0.3439(5) 0.1521(3) 0.109(5) Uani 1 1 d . U . . .
H24D H 0.5841 0.3423 0.1275 0.164 Uiso 1 1 calc R U . . .
H24E H 0.6189 0.3546 0.1617 0.164 Uiso 1 1 calc R U . . .
H24F H 0.5784 0.3677 0.1584 0.164 Uiso 1 1 calc R U . . .
C242 C 0.6108(3) 0.2535(6) 0.1547(3) 0.100(4) Uani 1 1 d . U . . .
H24G H 0.6023 0.2542 0.1301 0.150 Uiso 1 1 calc R U . . .
H24H H 0.6060 0.2207 0.1618 0.150 Uiso 1 1 calc R U . . .
H24I H 0.6372 0.2604 0.1651 0.150 Uiso 1 1 calc R U . . .
C243 C 0.5193(2) 0.1615(3) 0.1033(2) 0.048(2) Uani 1 1 d D . . . .
C244 C 0.5358(2) 0.1181(3) 0.09197(19) 0.065(3) Uani 1 1 d D . . . .
C245 C 0.5697(4) 0.1000(7) 0.1220(4) 0.104(7) Uani 0.59 1 d D U P H 1
H24J H 0.5809 0.0722 0.1150 0.155 Uiso 0.59 1 calc R U P H 1
H24K H 0.5626 0.0890 0.1400 0.155 Uiso 0.59 1 calc R U P H 1
H24L H 0.5875 0.1273 0.1303 0.155 Uiso 0.59 1 calc R U P H 1
C246 C 0.5465(6) 0.1335(6) 0.0639(4) 0.096(7) Uani 0.59 1 d D U P H 1
H24M H 0.5570 0.1049 0.0569 0.144 Uiso 0.59 1 calc R U P H 1
H24N H 0.5647 0.1602 0.0717 0.144 Uiso 0.59 1 calc R U P H 1
H24O H 0.5247 0.1453 0.0447 0.144 Uiso 0.59 1 calc R U P H 1
C247 C 0.5078(5) 0.0762(5) 0.0805(6) 0.151(11) Uani 0.59 1 d D U P H 1
H24P H 0.5180 0.0483 0.0725 0.226 Uiso 0.59 1 calc R U P H 1
H24Q H 0.4853 0.0880 0.0622 0.226 Uiso 0.59 1 calc R U P H 1
H24R H 0.5022 0.0653 0.0994 0.226 Uiso 0.59 1 calc R U P H 1
C445 C 0.5706(5) 0.1355(7) 0.0888(7) 0.100(10) Uani 0.41 1 d D U P H 2
H44A H 0.5890 0.1447 0.1110 0.150 Uiso 0.41 1 calc R U P H 2
H44B H 0.5649 0.1643 0.0738 0.150 Uiso 0.41 1 calc R U P H 2
H44C H 0.5802 0.1085 0.0795 0.150 Uiso 0.41 1 calc R U P H 2
C446 C 0.5082(6) 0.1006(8) 0.0578(4) 0.106(11) Uani 0.41 1 d D U P H 2
H44D H 0.5188 0.0729 0.0500 0.158 Uiso 0.41 1 calc R U P H 2
H44E H 0.5025 0.1280 0.0416 0.158 Uiso 0.41 1 calc R U P H 2
H44F H 0.4857 0.0895 0.0597 0.158 Uiso 0.41 1 calc R U P H 2
C447 C 0.5446(7) 0.0762(6) 0.1172(5) 0.095(10) Uani 0.41 1 d D U P H 2
H44G H 0.5612 0.0884 0.1395 0.143 Uiso 0.41 1 calc R U P H 2
H44H H 0.5564 0.0490 0.1103 0.143 Uiso 0.41 1 calc R U P H 2
H44I H 0.5218 0.0641 0.1182 0.143 Uiso 0.41 1 calc R U P H 2
C248 C 0.5305(2) 0.1544(3) 0.2247(2) 0.053(2) Uani 1 1 d D . . . .
C249 C 0.5674(3) 0.1322(3) 0.2503(2) 0.068(3) Uani 1 1 d D U . . .
C250 C 0.5963(3) 0.1734(4) 0.2607(3) 0.116(5) Uani 1 1 d D U . . .
H25A H 0.5886 0.2002 0.2717 0.175 Uiso 1 1 calc R U . . .
H25B H 0.5989 0.1865 0.2408 0.175 Uiso 1 1 calc R U . . .
H25C H 0.6199 0.1599 0.2764 0.175 Uiso 1 1 calc R U . . .
C251 C 0.5796(3) 0.0912(4) 0.2334(3) 0.086(3) Uani 1 1 d D U . . .
H25D H 0.5778 0.1027 0.2114 0.129 Uiso 1 1 calc R U . . .
H25E H 0.5639 0.0620 0.2305 0.129 Uiso 1 1 calc R U . . .
H25F H 0.6052 0.0823 0.2475 0.129 Uiso 1 1 calc R U . . .
C252 C 0.5629(3) 0.1128(4) 0.2809(2) 0.080(3) Uani 1 1 d D U . . .
H25G H 0.5474 0.1356 0.2869 0.120 Uiso 1 1 calc R U . . .
H25H H 0.5870 0.1102 0.2997 0.120 Uiso 1 1 calc R U . . .
H25I H 0.5513 0.0798 0.2760 0.120 Uiso 1 1 calc R U . . .
C253 C 0.4320(2) 0.1438(3) 0.1582(2) 0.051(2) Uani 1 1 d D . . . .
C254 C 0.4018(3) 0.1051(4) 0.1391(2) 0.057(4) Uani 0.67 1 d D U P I 1
C255 C 0.4173(5) 0.0534(4) 0.1514(4) 0.089(5) Uani 0.67 1 d D U P I 1
H25J H 0.4386 0.0474 0.1460 0.133 Uiso 0.67 1 calc R U P I 1
H25K H 0.3984 0.0283 0.1403 0.133 Uiso 0.67 1 calc R U P I 1
H25L H 0.4248 0.0514 0.1758 0.133 Uiso 0.67 1 calc R U P I 1
C256 C 0.3680(3) 0.1146(6) 0.1461(4) 0.084(5) Uani 0.67 1 d D U P I 1
H25M H 0.3586 0.1480 0.1385 0.125 Uiso 0.67 1 calc R U P I 1
H25N H 0.3746 0.1118 0.1704 0.125 Uiso 0.67 1 calc R U P I 1
H25O H 0.3491 0.0899 0.1342 0.125 Uiso 0.67 1 calc R U P I 1
C257 C 0.3923(4) 0.1097(5) 0.1014(2) 0.067(5) Uani 0.67 1 d D U P I 1
H25P H 0.4142 0.1026 0.0971 0.101 Uiso 0.67 1 calc R U P I 1
H25Q H 0.3838 0.1435 0.0938 0.101 Uiso 0.67 1 calc R U P I 1
H25R H 0.3729 0.0858 0.0890 0.101 Uiso 0.67 1 calc R U P I 1
C454 C 0.4127(6) 0.0963(7) 0.1407(5) 0.083(13) Uani 0.33 1 d D U P I 2
C455 C 0.4403(9) 0.0534(6) 0.1496(9) 0.091(12) Uani 0.33 1 d D U P I 2
H45D H 0.4278 0.0232 0.1379 0.137 Uiso 0.33 1 calc R U P I 2
H45E H 0.4505 0.0477 0.1740 0.137 Uiso 0.33 1 calc R U P I 2
H45F H 0.4601 0.0618 0.1427 0.137 Uiso 0.33 1 calc R U P I 2
C456 C 0.3821(8) 0.0836(11) 0.1523(11) 0.128(18) Uani 0.33 1 d D U P I 2
H45G H 0.3691 0.0537 0.1405 0.193 Uiso 0.33 1 calc R U P I 2
H45H H 0.3649 0.1115 0.1471 0.193 Uiso 0.33 1 calc R U P I 2
H45I H 0.3929 0.0774 0.1766 0.193 Uiso 0.33 1 calc R U P I 2
C457 C 0.3959(12) 0.1041(13) 0.1025(5) 0.22(5) Uani 0.33 1 d D U P I 2
H45J H 0.3832 0.0738 0.0913 0.325 Uiso 0.33 1 calc R U P I 2
H45K H 0.4155 0.1119 0.0950 0.325 Uiso 0.33 1 calc R U P I 2
H45L H 0.3784 0.1318 0.0967 0.325 Uiso 0.33 1 calc R U P I 2
C258 C 0.4044(2) 0.2932(3) 0.19171(19) 0.0402(18) Uani 1 1 d D . . . .
C259 C 0.3763(2) 0.3168(3) 0.2030(2) 0.070(3) Uani 1 1 d D U . . .
C260 C 0.3920(3) 0.3652(4) 0.2211(3) 0.089(4) Uani 1 1 d D U . . .
H26A H 0.3951 0.3888 0.2052 0.133 Uiso 1 1 calc R U . . .
H26B H 0.4160 0.3588 0.2395 0.133 Uiso 1 1 calc R U . . .
H26C H 0.3753 0.3793 0.2302 0.133 Uiso 1 1 calc R U . . .
C261 C 0.3417(3) 0.3291(5) 0.1730(3) 0.092(4) Uani 1 1 d D U . . .
H26D H 0.3466 0.3556 0.1599 0.139 Uiso 1 1 calc R U . . .
H26E H 0.3229 0.3403 0.1806 0.139 Uiso 1 1 calc R U . . .
H26F H 0.3329 0.2994 0.1589 0.139 Uiso 1 1 calc R U . . .
C262 C 0.3691(3) 0.2844(5) 0.2277(3) 0.097(4) Uani 1 1 d D U . . .
H26G H 0.3926 0.2730 0.2450 0.146 Uiso 1 1 calc R U . . .
H26H H 0.3545 0.2556 0.2160 0.146 Uiso 1 1 calc R U . . .
H26I H 0.3558 0.3034 0.2384 0.146 Uiso 1 1 calc R U . . .
C263 C 0.3774(2) 0.2688(3) 0.0993(2) 0.0448(19) Uani 1 1 d D . . . .
C264 C 0.3386(2) 0.2609(2) 0.0726(2) 0.060(2) Uani 1 1 d D U . . .
C265 C 0.3190(3) 0.2218(4) 0.0846(3) 0.102(4) Uani 1 1 d D U . . .
H26J H 0.3322 0.1902 0.0881 0.153 Uiso 1 1 calc R U . . .
H26K H 0.2939 0.2174 0.0676 0.153 Uiso 1 1 calc R U . . .
H26L H 0.3182 0.2327 0.1058 0.153 Uiso 1 1 calc R U . . .
C266 C 0.3181(2) 0.3104(3) 0.0660(2) 0.068(3) Uani 1 1 d D U . . .
H26M H 0.3312 0.3350 0.0584 0.102 Uiso 1 1 calc R U . . .
H26N H 0.3167 0.3221 0.0868 0.102 Uiso 1 1 calc R U . . .
H26O H 0.2933 0.3059 0.0486 0.102 Uiso 1 1 calc R U . . .
C267 C 0.3423(3) 0.2430(4) 0.0405(2) 0.090(4) Uani 1 1 d D U . . .
H26P H 0.3546 0.2105 0.0448 0.134 Uiso 1 1 calc R U . . .
H26Q H 0.3569 0.2670 0.0342 0.134 Uiso 1 1 calc R U . . .
H26R H 0.3179 0.2400 0.0222 0.134 Uiso 1 1 calc R U . . .
C268 C 0.4928(2) 0.3631(3) 0.17351(18) 0.0410(18) Uani 1 1 d D . . . .
C269 C 0.50017(18) 0.4178(3) 0.18211(17) 0.053(2) Uani 1 1 d D . . . .
C270 C 0.5402(2) 0.4302(4) 0.1882(3) 0.103(4) Uani 1 1 d D U . . .
H27A H 0.5438 0.4245 0.1675 0.154 Uiso 1 1 calc R U . . .
H27B H 0.5570 0.4088 0.2061 0.154 Uiso 1 1 calc R U . . .
H27C H 0.5453 0.4651 0.1949 0.154 Uiso 1 1 calc R U . . .
C271 C 0.4744(2) 0.4509(3) 0.1537(2) 0.070(3) Uani 1 1 d D U . . .
H27D H 0.4489 0.4414 0.1484 0.106 Uiso 1 1 calc R U . . .
H27E H 0.4797 0.4466 0.1337 0.106 Uiso 1 1 calc R U . . .
H27F H 0.4782 0.4857 0.1609 0.106 Uiso 1 1 calc R U . . .
C272 C 0.4950(4) 0.4288(4) 0.2146(3) 0.123(5) Uani 1 1 d D U . . .
H27G H 0.4692 0.4237 0.2107 0.184 Uiso 1 1 calc R U . . .
H27H H 0.5019 0.4634 0.2214 0.184 Uiso 1 1 calc R U . . .
H27I H 0.5106 0.4064 0.2325 0.184 Uiso 1 1 calc R U . . .
O9 O 0.33095(13) 0.73414(18) 0.24801(13) 0.0397(12) Uani 1 1 d . . . . .
H9B H 0.3349 0.7146 0.2304 0.048 Uiso 1 1 d R U . . .
O10 O 0.29830(13) 0.64020(18) 0.23572(12) 0.0374(12) Uani 1 1 d . . . . .
H10S H 0.3087 0.6528 0.2200 0.045 Uiso 1 1 d R U . . .
O11 O 0.26300(13) 0.60965(18) 0.16908(12) 0.0378(12) Uani 1 1 d . . . . .
H11S H 0.2459 0.6339 0.1527 0.045 Uiso 1 1 d R U . . .
O12 O 0.29876(13) 0.55582(18) 0.13962(12) 0.0350(11) Uani 1 1 d . . . . .
H12S H 0.3160 0.5296 0.1537 0.042 Uiso 1 1 d R U . . .
O13 O 0.39545(12) 0.36961(18) 0.04007(12) 0.0343(11) Uani 1 1 d . . . . .
H13S H 0.3984 0.3583 0.0627 0.041 Uiso 1 1 d R U . . .
O14 O 0.46274(13) 0.32774(17) 0.07896(11) 0.0332(11) Uani 1 1 d . . . . .
H14S H 0.4803 0.3505 0.0957 0.040 Uiso 1 1 d R U . . .
O15 O 0.46539(13) 0.24066(17) 0.11567(12) 0.0342(11) Uani 1 1 d . . . . .
H15S H 0.4459 0.2168 0.1017 0.041 Uiso 1 1 d R U . . .
O16 O 0.47847(13) 0.24662(17) 0.18117(11) 0.0325(11) Uani 1 1 d . . . . .
H16S H 0.4988 0.2705 0.1935 0.039 Uiso 1 1 d R U . . .
O65 O 0.36703(16) 0.8289(2) 0.24958(15) 0.0514(14) Uani 1 1 d . . . . .
O66 O 0.30623(16) 0.8232(2) 0.23219(15) 0.0550(15) Uani 1 1 d . . . . .
H66 H 0.3117 0.7936 0.2386 0.082 Uiso 1 1 calc R U . . .
O67 O 0.35808(16) 0.7953(2) 0.30915(15) 0.0539(15) Uani 1 1 d . . . . .
O68 O 0.31284(16) 0.7427(2) 0.30389(14) 0.0514(15) Uani 1 1 d . . . . .
O69 O 0.39946(15) 0.7063(2) 0.31309(14) 0.0517(14) Uani 1 1 d . . . . .
O70 O 0.35055(15) 0.6566(2) 0.29993(14) 0.0484(14) Uani 1 1 d . . . . .
O71 O 0.25940(14) 0.7259(2) 0.24134(14) 0.0432(13) Uani 1 1 d . . . . .
O72 O 0.23124(14) 0.68293(19) 0.19369(13) 0.0442(13) Uani 1 1 d . . . . .
O73 O 0.27899(15) 0.6527(2) 0.29070(13) 0.0464(13) Uani 1 1 d . . . . .
O74 O 0.23401(14) 0.6191(2) 0.24598(13) 0.0420(12) Uani 1 1 d . . . . .
O75 O 0.19889(14) 0.5916(2) 0.18171(14) 0.0465(14) Uani 1 1 d . . . . .
O76 O 0.20429(15) 0.5351(2) 0.14686(14) 0.0500(14) Uani 1 1 d . . . . .
O77 O 0.26589(15) 0.5473(2) 0.22353(13) 0.0457(13) Uani 1 1 d . . . . .
O78 O 0.27690(16) 0.50559(19) 0.18426(14) 0.0459(14) Uani 1 1 d . . . . .
O79 O 0.22419(14) 0.5862(2) 0.10320(13) 0.0453(13) Uani 1 1 d . . . . .
O80 O 0.25497(15) 0.5984(2) 0.07056(14) 0.0467(13) Uani 1 1 d . . . . .
O81 O 0.24059(16) 0.4824(2) 0.11819(14) 0.0503(14) Uani 1 1 d . . . . .
O82 O 0.25813(15) 0.4923(2) 0.07600(14) 0.0465(14) Uani 1 1 d . . . . .
O83 O 0.33623(15) 0.5994(2) 0.09953(14) 0.0470(13) Uani 1 1 d . . . . .
O84 O 0.36024(15) 0.6333(2) 0.15128(14) 0.0476(14) Uani 1 1 d . . . . .
O85 O 0.28574(15) 0.6758(2) 0.12786(14) 0.0494(14) Uani 1 1 d . . . . .
O86 O 0.32066(15) 0.6980(2) 0.18009(14) 0.0460(13) Uani 1 1 d . . . . .
O87 O 0.34990(14) 0.5952(2) 0.20944(13) 0.0442(13) Uani 1 1 d . . . . .
O88 O 0.35701(17) 0.5212(2) 0.19019(16) 0.0655(18) Uani 1 1 d . . . . .
O89 O 0.32068(14) 0.40843(19) 0.00952(13) 0.0400(12) Uani 1 1 d . . . . .
O90 O 0.33791(15) 0.3439(2) -0.01275(14) 0.0502(14) Uani 1 1 d . . . . .
H90 H 0.3580 0.3496 0.0035 0.075 Uiso 1 1 calc R U . . .
O91 O 0.37409(14) 0.44389(19) -0.01353(13) 0.0419(13) Uani 1 1 d . . . . .
O92 O 0.42318(15) 0.3983(2) -0.00726(13) 0.0424(13) Uani 1 1 d . . . . .
O93 O 0.42037(14) 0.48151(19) 0.05218(14) 0.0438(13) Uani 1 1 d . . . . .
O94 O 0.46399(14) 0.42526(19) 0.06108(13) 0.0426(13) Uani 1 1 d . . . . .
O95 O 0.42529(14) 0.3000(2) 0.01098(13) 0.0418(12) Uani 1 1 d . . . . .
O96 O 0.44544(15) 0.23574(19) 0.04624(13) 0.0422(12) Uani 1 1 d . . . . .
O97 O 0.48921(14) 0.3570(2) 0.03009(14) 0.0458(13) Uani 1 1 d . . . . .
O98 O 0.51116(15) 0.2838(2) 0.05412(14) 0.0466(14) Uani 1 1 d . . . . .
O99 O 0.53020(14) 0.2922(2) 0.12144(14) 0.0464(13) Uani 1 1 d . . . . .
O100 O 0.54075(15) 0.2419(2) 0.16529(13) 0.0524(15) Uani 1 1 d . . . . .
O101 O 0.51330(16) 0.2004(2) 0.08711(14) 0.0500(14) Uani 1 1 d . . . . .
O102 O 0.5132(2) 0.1541(2) 0.12954(17) 0.072(2) Uani 1 1 d . . . . .
O103 O 0.5284(2) 0.1618(3) 0.19558(17) 0.074(2) Uani 1 1 d . . . . .
O104 O 0.50796(16) 0.1674(2) 0.23557(14) 0.0509(14) Uani 1 1 d . . . . .
O105 O 0.45469(19) 0.1566(2) 0.14520(16) 0.0609(17) Uani 1 1 d . . . . .
O106 O 0.43315(16) 0.1601(2) 0.18488(14) 0.0516(15) Uani 1 1 d . . . . .
O107 O 0.42001(15) 0.2561(2) 0.20681(15) 0.0530(15) Uani 1 1 d . . . . .
O108 O 0.41186(16) 0.31637(19) 0.16990(14) 0.0481(14) Uani 1 1 d . . . . .
O109 O 0.39338(15) 0.2362(2) 0.12117(15) 0.0495(14) Uani 1 1 d . . . . .
O110 O 0.39501(13) 0.30750(19) 0.09770(13) 0.0402(12) Uani 1 1 d . . . . .
O111 O 0.46637(15) 0.35017(18) 0.14642(13) 0.0408(12) Uani 1 1 d . . . . .
O112 O 0.51349(16) 0.3327(2) 0.19469(14) 0.0522(15) Uani 1 1 d . . . . .
Ni7 Ni 0.38030(3) 0.76349(4) 0.27976(3) 0.0411(2) Uani 1 1 d . . . . .
Ni8 Ni 0.31639(3) 0.62281(4) 0.16382(2) 0.0380(2) Uani 1 1 d . . . . .
Ni9 Ni 0.29605(3) 0.54870(4) 0.09229(2) 0.0352(2) Uani 1 1 d . . . . .
Ni10 Ni 0.37431(2) 0.44010(3) 0.03269(2) 0.0329(2) Uani 1 1 d . . . . .
Ni11 Ni 0.43826(3) 0.28579(3) 0.14277(2) 0.0341(2) Uani 1 1 d . . . . .
Ni12 Ni 0.46392(3) 0.21318(3) 0.21590(2) 0.0346(2) Uani 1 1 d . . . . .
N9 N 0.46760(17) 0.7550(2) 0.24888(16) 0.0404(15) Uani 1 1 d . . . . .
N10 N 0.41086(17) 0.7394(2) 0.25324(16) 0.0404(15) Uani 1 1 d . . . . .
N11 N 0.48289(18) 0.8260(2) 0.29633(16) 0.0418(15) Uani 1 1 d . . . . .
N12 N 0.42957(18) 0.8034(2) 0.30496(16) 0.0418(15) Uani 1 1 d . . . . .
N13 N 0.33598(18) 0.4900(2) 0.10386(15) 0.0386(15) Uani 1 1 d . . . . .
N14 N 0.36834(16) 0.4448(2) 0.07773(14) 0.0322(13) Uani 1 1 d . . . . .
N15 N 0.30187(17) 0.5421(2) 0.04576(15) 0.0352(14) Uani 1 1 d . . . . .
N16 N 0.34152(15) 0.5037(2) 0.02412(14) 0.0317(13) Uani 1 1 d . . . . .
Cr7 Cr 0.30634(3) 0.69154(5) 0.26922(3) 0.0388(3) Uani 1 1 d . . . . .
Cr8 Cr 0.25018(3) 0.61515(4) 0.20839(3) 0.0354(3) Uani 1 1 d . . . . .
Cr9 Cr 0.25183(3) 0.54556(5) 0.14289(3) 0.0375(3) Uani 1 1 d . . . . .
Cr10 Cr 0.44308(3) 0.36344(4) 0.03689(3) 0.0338(3) Uani 1 1 d . . . . .
Cr11 Cr 0.48721(3) 0.26462(4) 0.08451(3) 0.0346(3) Uani 1 1 d . . . . .
Cr12 Cr 0.49664(4) 0.20083(5) 0.15621(3) 0.0459(3) Uani 1 1 d . . . . .
O1A1 O 0.4087(3) 0.0347(4) 0.2455(4) 0.173(6) Uani 1 1 d D U . . .
C1A1 C 0.4383(4) 0.0215(5) 0.2610(4) 0.120(5) Uani 1 1 d D U . . .
C2A1 C 0.4697(4) 0.0410(7) 0.2558(4) 0.179(9) Uani 1 1 d D U . . .
H2A1 H 0.4613 0.0659 0.2378 0.268 Uiso 1 1 calc R U . . .
H2A2 H 0.4820 0.0137 0.2495 0.268 Uiso 1 1 calc R U . . .
H2A3 H 0.4869 0.0565 0.2767 0.268 Uiso 1 1 calc R U . . .
C3A1 C 0.4476(5) -0.0167(7) 0.2867(5) 0.222(12) Uani 1 1 d D U . . .
H3A1 H 0.4253 -0.0278 0.2890 0.333 Uiso 1 1 calc R U . . .
H3A2 H 0.4649 -0.0031 0.3083 0.333 Uiso 1 1 calc R U . . .
H3A3 H 0.4590 -0.0449 0.2804 0.333 Uiso 1 1 calc R U . . .
O1A2 O 0.5456(4) 0.9248(5) 0.3898(4) 0.187(6) Uani 1 1 d D U . . .
C1A2 C 0.5675(7) 0.8996(8) 0.4093(4) 0.196(11) Uani 1 1 d D U . . .
C2A2 C 0.5781(7) 0.8515(7) 0.4009(6) 0.264(14) Uani 1 1 d D U . . .
H2A4 H 0.5612 0.8420 0.3781 0.396 Uiso 1 1 calc R U . . .
H2A5 H 0.5772 0.8266 0.4170 0.396 Uiso 1 1 calc R U . . .
H2A6 H 0.6032 0.8535 0.4020 0.396 Uiso 1 1 calc R U . . .
C3A2 C 0.5900(8) 0.9160(10) 0.4434(5) 0.312(18) Uani 1 1 d D U . . .
H3A4 H 0.5805 0.9476 0.4477 0.468 Uiso 1 1 calc R U . . .
H3A5 H 0.6154 0.9204 0.4460 0.468 Uiso 1 1 calc R U . . .
H3A6 H 0.5892 0.8909 0.4594 0.468 Uiso 1 1 calc R U . . .
O1A3 O 0.4378(5) 0.9059(8) 0.3896(4) 0.246(9) Uani 1 1 d D U . . .
C1A3 C 0.4488(6) 0.9252(8) 0.4157(5) 0.188(9) Uani 1 1 d D U . . .
C3A3 C 0.4333(9) 0.9158(13) 0.4403(6) 0.323(19) Uani 1 1 d D U . . .
X3AX H 0.4427 0.9406 0.4584 0.484 Uiso 0.5 1 d R U P . .
X3AY H 0.4406 0.8825 0.4498 0.484 Uiso 0.5 1 d R U P . .
X3AZ H 0.4065 0.9179 0.4295 0.484 Uiso 0.5 1 d R U P . .
C2A3 C 0.4733(8) 0.9678(9) 0.4238(6) 0.275(16) Uani 1 1 d D U . . .
X2AX H 0.4751 0.9824 0.4451 0.413 Uiso 0.5 1 d R U P . .
X2AY H 0.4636 0.9926 0.4058 0.413 Uiso 0.5 1 d R U P . .
X2AZ H 0.4977 0.9572 0.4260 0.413 Uiso 0.5 1 d R U P . .
O1A4 O 0.4032(8) 0.9846(14) 0.4922(13) 0.30(2) Uani 0.5 1 d D U P . .
C1A4 C 0.4322(8) 0.9984(10) 0.4963(14) 0.20(2) Uani 0.5 1 d D U P . .
C2A4 C 0.4402(9) 1.0497(10) 0.4913(10) 0.172(16) Uani 0.5 1 d D U P . .
H2AX H 0.4178 1.0696 0.4846 0.259 Uiso 0.5 1 calc R U P . .
H2AY H 0.4495 1.0512 0.4736 0.259 Uiso 0.5 1 calc R U P . .
H2AZ H 0.4589 1.0628 0.5123 0.259 Uiso 0.5 1 calc R U P . .
C3A4 C 0.4644(8) 0.9665(11) 0.5089(10) 0.161(15) Uani 0.5 1 d D U P . .
H3AX H 0.4574 0.9333 0.5135 0.241 Uiso 0.5 1 calc R U P . .
H3AY H 0.4827 0.9807 0.5297 0.241 Uiso 0.5 1 calc R U P . .
H3AZ H 0.4749 0.9642 0.4920 0.241 Uiso 0.5 1 calc R U P . .
O1A5 O 0.4773(7) 0.7786(11) 0.4198(8) 0.216(14) Uani 0.5 1 d D U P . .
C1A5 C 0.5059(7) 0.7945(9) 0.4363(12) 0.19(2) Uani 0.5 1 d D U P . .
C2A5 C 0.5387(7) 0.7640(11) 0.4515(8) 0.159(14) Uani 0.5 1 d D U P . .
H2AA H 0.5325 0.7291 0.4452 0.239 Uiso 0.5 1 calc R U P . .
H2AB H 0.5485 0.7672 0.4761 0.239 Uiso 0.5 1 calc R U P . .
H298 H 0.5572 0.7751 0.4435 0.239 Uiso 0.5 1 calc R U P . .
C3A5 C 0.5124(10) 0.8468(9) 0.4449(11) 0.196(18) Uani 0.5 1 d D U P . .
H3AA H 0.4892 0.8651 0.4346 0.294 Uiso 0.5 1 calc R U P . .
H3AB H 0.5300 0.8600 0.4365 0.294 Uiso 0.5 1 calc R U P . .
H455 H 0.5223 0.8506 0.4694 0.294 Uiso 0.5 1 calc R U P . .
O1A6 O 0.6792(9) 0.6736(16) 0.5365(10) 0.28(2) Uani 0.5 1 d D U P . .
C1A6 C 0.6487(10) 0.6853(19) 0.5280(9) 0.29(4) Uani 0.5 1 d D U P . .
C2A6 C 0.6283(13) 0.7110(19) 0.4965(9) 0.26(3) Uani 0.5 1 d D U P . .
H2AD H 0.6424 0.7101 0.4824 0.396 Uiso 0.5 1 calc R U P . .
H2AE H 0.6243 0.7456 0.5011 0.396 Uiso 0.5 1 calc R U P . .
H2AF H 0.6046 0.6945 0.4846 0.396 Uiso 0.5 1 calc R U P . .
C3A6 C 0.6303(11) 0.6856(18) 0.5508(11) 0.23(2) Uani 0.5 1 d D U P . .
H3AD H 0.6443 0.6652 0.5706 0.346 Uiso 0.5 1 calc R U P . .
H3AE H 0.6055 0.6718 0.5393 0.346 Uiso 0.5 1 calc R U P . .
H3AF H 0.6287 0.7198 0.5579 0.346 Uiso 0.5 1 calc R U P . .
O1A7 O 0.6704(10) 0.5903(14) 0.5904(9) 0.27(2) Uani 0.5 1 d D U P . .
C1A7 C 0.6592(8) 0.5635(12) 0.6047(6) 0.146(14) Uani 0.5 1 d D U P . .
C2A7 C 0.6801(10) 0.5490(16) 0.6394(7) 0.22(2) Uani 0.5 1 d D U P . .
H2AG H 0.7031 0.5679 0.6487 0.333 Uiso 0.5 1 calc R U P . .
H2AH H 0.6856 0.5134 0.6405 0.333 Uiso 0.5 1 calc R U P . .
H2AI H 0.6657 0.5560 0.6527 0.333 Uiso 0.5 1 calc R U P . .
C3A7 C 0.6248(8) 0.5368(14) 0.5887(8) 0.191(18) Uani 0.5 1 d D U P . .
H3AG H 0.6118 0.5487 0.5656 0.286 Uiso 0.5 1 calc R U P . .
H3AH H 0.6095 0.5426 0.6013 0.286 Uiso 0.5 1 calc R U P . .
H3AI H 0.6297 0.5011 0.5885 0.286 Uiso 0.5 1 calc R U P . .
O1A8 O 0.3158(6) 0.5692(6) -0.0758(4) 0.251(9) Uani 1 1 d D U . . .
C1A8 C 0.3172(5) 0.5962(5) -0.0957(3) 0.124(5) Uani 1 1 d D U . . .
C2A8 C 0.3282(7) 0.5818(9) -0.1225(5) 0.253(13) Uani 1 1 d D U . . .
H2AJ H 0.3248 0.5459 -0.1263 0.379 Uiso 1 1 calc R U . . .
H466 H 0.3541 0.5902 -0.1160 0.379 Uiso 1 1 calc R U . . .
H477 H 0.3131 0.5996 -0.1432 0.379 Uiso 1 1 calc R U . . .
C3A8 C 0.3202(10) 0.6502(5) -0.0900(8) 0.36(2) Uani 1 1 d D U . . .
H3AJ H 0.3113 0.6588 -0.0727 0.540 Uiso 1 1 calc R U . . .
H3AK H 0.3054 0.6674 -0.1110 0.540 Uiso 1 1 calc R U . . .
H3AL H 0.3460 0.6603 -0.0824 0.540 Uiso 1 1 calc R U . . .
O1A9 O 0.2602(6) 0.6787(6) -0.0387(5) 0.269(11) Uani 1 1 d D U . . .
C1A9 C 0.2690(6) 0.7111(8) -0.0193(5) 0.223(13) Uani 1 1 d D U . . .
C2A9 C 0.3026(8) 0.7099(14) 0.0112(8) 0.47(3) Uani 1 1 d D U . . .
H2AM H 0.3181 0.6824 0.0099 0.698 Uiso 1 1 calc R U . . .
H2AN H 0.2965 0.7050 0.0307 0.698 Uiso 1 1 calc R U . . .
H2AO H 0.3157 0.7414 0.0136 0.698 Uiso 1 1 calc R U . . .
C3A9 C 0.2442(8) 0.7509(8) -0.0195(7) 0.269(15) Uani 1 1 d D U . . .
H3AM H 0.2244 0.7537 -0.0421 0.404 Uiso 1 1 calc R U . . .
H3AN H 0.2578 0.7824 -0.0136 0.404 Uiso 1 1 calc R U . . .
H3AO H 0.2338 0.7436 -0.0031 0.404 Uiso 1 1 calc R U . . .
O1A0 O 0.1873(8) 0.4691(11) -0.1323(7) 0.207(13) Uani 0.5 1 d D U P . .
C1A0 C 0.1966(8) 0.4499(11) -0.1513(8) 0.149(14) Uani 0.5 1 d D U P . .
C2A0 C 0.2292(10) 0.4650(16) -0.1559(10) 0.208(19) Uani 0.5 1 d D U P . .
H2AP H 0.2373 0.4976 -0.1455 0.311 Uiso 0.5 1 calc R U P . .
H2AQ H 0.2235 0.4670 -0.1800 0.311 Uiso 0.5 1 calc R U P . .
H2AR H 0.2487 0.4405 -0.1454 0.311 Uiso 0.5 1 calc R U P . .
C3A0 C 0.1817(13) 0.4025(12) -0.1670(10) 0.24(2) Uani 0.5 1 d D U P . .
H3AP H 0.1621 0.3921 -0.1602 0.356 Uiso 0.5 1 calc R U P . .
H3AQ H 0.2012 0.3774 -0.1598 0.356 Uiso 0.5 1 calc R U P . .
H3AR H 0.1716 0.4061 -0.1915 0.356 Uiso 0.5 1 calc R U P . .
O1AA O 0.3214(8) 0.9132(12) 0.1053(10) 0.257(18) Uani 0.5 1 d D U P . .
C1AA C 0.2995(7) 0.9382(9) 0.1083(8) 0.123(11) Uani 0.5 1 d D U P . .
C2AA C 0.2616(8) 0.9227(13) 0.0987(12) 0.23(2) Uani 0.5 1 d D U P . .
H2AS H 0.2588 0.8880 0.0910 0.338 Uiso 0.5 1 calc R U P . .
H2AT H 0.2454 0.9440 0.0804 0.338 Uiso 0.5 1 calc R U P . .
H2AU H 0.2552 0.9255 0.1181 0.338 Uiso 0.5 1 calc R U P . .
C3AA C 0.3059(9) 0.9899(10) 0.1185(10) 0.179(16) Uani 0.5 1 d D U P . .
H3AS H 0.3321 0.9977 0.1256 0.268 Uiso 0.5 1 calc R U P . .
H3AT H 0.2987 0.9959 0.1372 0.268 Uiso 0.5 1 calc R U P . .
H3AU H 0.2913 1.0112 0.0994 0.268 Uiso 0.5 1 calc R U P . .
O1AB O 0.3606(12) 0.8057(17) 0.0043(8) 0.32(2) Uani 0.5 1 d D U P . .
C1AB C 0.3778(9) 0.8125(16) 0.0325(8) 0.23(2) Uani 0.5 1 d D U P . .
C2AB C 0.4134(10) 0.7892(19) 0.0505(11) 0.25(3) Uani 0.5 1 d D U P . .
H2AV H 0.4220 0.7746 0.0344 0.369 Uiso 0.5 1 calc R U P . .
H2AW H 0.4111 0.7631 0.0653 0.369 Uiso 0.5 1 calc R U P . .
H2AK H 0.4311 0.8143 0.0641 0.369 Uiso 0.5 1 calc R U P . .
C3AB C 0.3627(11) 0.8351(17) 0.0545(11) 0.23(2) Uani 0.5 1 d D U P . .
H3AV H 0.3384 0.8489 0.0409 0.340 Uiso 0.5 1 calc R U P . .
H3AW H 0.3790 0.8617 0.0677 0.340 Uiso 0.5 1 calc R U P . .
H388 H 0.3604 0.8098 0.0698 0.340 Uiso 0.5 1 calc R U P . .
O1AC O 0.8561(6) 0.4372(8) 0.4309(5) 0.142(8) Uani 0.5 1 d D U P . .
C1AC C 0.8664(11) 0.4730(10) 0.4464(6) 0.168(17) Uani 0.5 1 d D U P . .
C2AC C 0.8724(19) 0.4770(18) 0.4816(8) 0.34(4) Uani 0.5 1 d D U P . .
Y2A H 0.8626 0.4474 0.4882 0.515 Uiso 0.5 1 calc R U P . .
X2A H 0.8599 0.5067 0.4848 0.515 Uiso 0.5 1 calc R U P . .
H299 H 0.8988 0.4796 0.4956 0.515 Uiso 0.5 1 calc R U P . .
C3AC C 0.8797(10) 0.5158(10) 0.4342(9) 0.184(17) Uani 0.5 1 d D U P . .
X3A H 0.8769 0.5096 0.4111 0.276 Uiso 0.5 1 calc R U P . .
Y3A H 0.9056 0.5214 0.4486 0.276 Uiso 0.5 1 calc R U P . .
H3AC H 0.8654 0.5453 0.4347 0.276 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.314(9) . ?
C1 N2 1.340(9) . ?
C1 C2 1.490(10) . ?
C2 N3 1.324(9) . ?
C2 N4 1.351(9) . ?
C3 N3 1.325(9) . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(12) . ?
C4 H4 0.9500 . ?
C5 N4 1.333(10) . ?
C5 H5 0.9500 . ?
C6 N2 1.349(10) . ?
C6 C7 1.367(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(11) . ?
C7 H7 0.9500 . ?
C8 N1 1.356(10) . ?
C8 H8 0.9500 . ?
C9 N5 1.326(9) . ?
C9 N6 1.335(10) . ?
C9 C10 1.502(10) . ?
C10 N8 1.313(9) . ?
C10 N7 1.324(10) . ?
C11 N7 1.338(10) . ?
C11 C12 1.357(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.335(13) . ?
C12 H12 0.9500 . ?
C13 N8 1.336(11) . ?
C13 H13 0.9500 . ?
C14 N6 1.334(9) . ?
C14 C15 1.365(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(11) . ?
C15 H15 0.9500 . ?
C16 N5 1.379(10) . ?
C16 H16 0.9500 . ?
C33 O17 1.234(10) . ?
C33 O18 1.290(10) . ?
C33 C34 1.527(15) . ?
C34 C37 1.478(13) . ?
C34 C35B 1.481(15) . ?
C34 C37B 1.498(15) . ?
C34 C36B 1.504(15) . ?
C34 C35 1.505(14) . ?
C34 C36 1.506(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 O19 1.229(10) . ?
C38 O20 1.264(10) . ?
C38 C39 1.571(17) . ?
C38 C39B 1.580(19) . ?
C39 C40 1.448(13) . ?
C39 C41 1.450(12) . ?
C39 C42 1.455(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39B C40B 1.447(13) . ?
C39B C42B 1.451(13) . ?
C39B C41B 1.453(13) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 O21 1.236(11) . ?
C43 O22 1.276(10) . ?
C43 C44 1.558(13) . ?
C44 C47 1.497(14) . ?
C44 C45 1.512(14) . ?
C44 C46 1.516(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O24 1.254(9) . ?
C48 O23 1.270(10) . ?
C48 C49 1.545(11) . ?
C49 C50 1.487(14) . ?
C49 C52 1.521(14) . ?
C49 C51 1.543(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O26 1.258(10) . ?
C53 O25 1.260(11) . ?
C53 C54 1.553(13) . ?
C54 C55 1.485(16) . ?
C54 C57 1.518(15) . ?
C54 C56 1.525(16) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O27 1.254(11) . ?
C58 O28 1.268(11) . ?
C58 C59 1.550(13) . ?
C59 C62 1.478(12) . ?
C59 C60 1.494(13) . ?
C59 C61 1.504(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 O29 1.255(10) . ?
C63 O30 1.267(10) . ?
C63 C64 1.537(12) . ?
C64 C66 1.498(14) . ?
C64 C67 1.531(13) . ?
C64 C65 1.552(13) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O32 1.221(10) . ?
C68 O31 1.286(10) . ?
C68 C69 1.532(12) . ?
C69 C70 1.525(11) . ?
C69 C71 1.530(12) . ?
C69 C72 1.547(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O34 1.224(11) . ?
C73 O33 1.234(11) . ?
C73 C74 1.517(18) . ?
C74 C77 1.470(13) . ?
C74 C75 1.470(13) . ?
C74 C76 1.485(14) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 O35 1.239(10) . ?
C78 O36 1.261(10) . ?
C78 C79 1.540(13) . ?
C79 C82 1.520(15) . ?
C79 C80 1.554(14) . ?
C79 C81 1.567(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O37 1.272(10) . ?
C83 O38 1.273(9) . ?
C83 C84 1.532(12) . ?
C83 Ni2 2.454(9) . ?
C84 C87 1.515(14) . ?
C84 C85 1.546(14) . ?
C84 C86 1.548(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 O39 1.247(9) . ?
C88 O40 1.271(9) . ?
C88 C89 1.562(11) . ?
C89 C92 1.517(12) . ?
C89 C91 1.531(12) . ?
C89 C90 1.540(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 O41 1.243(10) . ?
C93 O42 1.293(11) . ?
C93 C94 1.522(14) . ?
C94 C95 1.522(10) . ?
C94 C96B 1.527(11) . ?
C94 C97B 1.536(11) . ?
C94 C96 1.539(10) . ?
C94 C95B 1.551(11) . ?
C94 C97 1.555(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C98 O43 1.248(9) . ?
C98 O44 1.262(9) . ?
C98 C99 1.530(11) . ?
C99 C301 1.501(11) . ?
C99 C102 1.505(11) . ?
C99 C300 1.506(11) . ?
C99 C101 1.509(11) . ?
C99 C100 1.509(11) . ?
C99 C302 1.512(11) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C302 H30G 0.9800 . ?
C302 H30H 0.9800 . ?
C302 H30I 0.9800 . ?
C103 O45 1.258(10) . ?
C103 O46 1.258(10) . ?
C103 C104 1.542(12) . ?
C104 C107 1.482(16) . ?
C104 C106 1.499(15) . ?
C104 C105 1.521(15) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 O47 1.254(10) . ?
C108 O48 1.263(10) . ?
C108 C109 1.522(11) . ?
C109 C112 1.473(15) . ?
C109 C110 1.513(14) . ?
C109 C111 1.533(14) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 O49 1.243(10) . ?
C113 O50 1.257(10) . ?
C113 C114 1.545(11) . ?
C114 C115 1.522(15) . ?
C114 C117 1.528(15) . ?
C114 C116 1.531(15) . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 O51 1.237(10) . ?
C118 O52 1.239(9) . ?
C118 C119 1.515(13) . ?
C119 C122 1.508(10) . ?
C119 C320 1.511(10) . ?
C119 C321 1.540(11) . ?
C119 C120 1.544(11) . ?
C119 C322 1.545(11) . ?
C119 C121 1.546(11) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C123 O53 1.254(9) . ?
C123 O54 1.255(10) . ?
C123 C124 1.539(12) . ?
C124 C126 1.509(14) . ?
C124 C127 1.540(15) . ?
C124 C125 1.564(15) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C128 O56 1.226(9) . ?
C128 O55 1.281(10) . ?
C128 C129 1.518(13) . ?
C129 C130 1.482(17) . ?
C129 C132 1.526(17) . ?
C129 C131 1.526(16) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 O58 1.244(9) . ?
C133 O57 1.248(9) . ?
C133 C134 1.535(12) . ?
C134 C135 1.474(11) . ?
C134 C136 1.508(11) . ?
C134 C137 1.510(12) . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 O59 1.222(9) . ?
C138 O60 1.283(9) . ?
C138 C139 1.523(12) . ?
C139 C141 1.550(9) . ?
C139 C140 1.551(9) . ?
C139 C142 1.562(9) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 O62 1.267(10) . ?
C143 O61 1.274(10) . ?
C143 C144 1.521(13) . ?
C143 Ni5 2.448(9) . ?
C144 C145 1.507(14) . ?
C144 C147 1.515(14) . ?
C144 C146 1.517(16) . ?
C145 H14J 0.9800 . ?
C145 H14K 0.9800 . ?
C145 H14L 0.9800 . ?
C146 H14M 0.9800 . ?
C146 H14N 0.9800 . ?
C146 H14O 0.9800 . ?
C147 H14P 0.9800 . ?
C147 H14Q 0.9800 . ?
C147 H14R 0.9800 . ?
C148 O64 1.238(9) . ?
C148 O63 1.258(9) . ?
C148 C149 1.530(12) . ?
C149 C151 1.501(9) . ?
C149 C350 1.502(10) . ?
C149 C351 1.515(10) . ?
C149 C152 1.519(10) . ?
C149 C150 1.527(10) . ?
C149 C352 1.530(10) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C350 H35G 0.9800 . ?
C350 H35H 0.9800 . ?
C350 H35I 0.9800 . ?
C351 H35J 0.9800 . ?
C351 H35K 0.9800 . ?
C351 H35L 0.9800 . ?
C352 H35M 0.9800 . ?
C352 H35N 0.9800 . ?
C352 H35O 0.9800 . ?
O1 Cr1 1.961(5) . ?
O1 Ni1 2.045(5) . ?
O1 H1B 0.9900 . ?
O2 Cr2 1.916(5) . ?
O2 Cr1 1.928(5) . ?
O2 H2AL 0.9902 . ?
O3 Cr2 1.988(5) . ?
O3 Cr3 2.006(5) . ?
O3 Ni2 2.224(5) . ?
O3 H377 1.0000 . ?
O4 Cr3 1.969(5) . ?
O4 Ni3 2.017(5) . ?
O4 Ni2 2.091(5) . ?
O4 H4A 1.0002 . ?
O5 Cr4 1.973(5) . ?
O5 Ni4 2.041(5) . ?
O5 H5A 0.9901 . ?
O6 Cr5 1.931(5) . ?
O6 Cr4 1.934(5) . ?
O6 H6B 0.9900 . ?
O7 Cr5 1.984(5) . ?
O7 Cr6 2.006(5) . ?
O7 Ni5 2.226(5) . ?
O7 H7A 0.9998 . ?
O8 Cr6 1.949(5) . ?
O8 Ni6 2.036(5) . ?
O8 Ni5 2.074(5) . ?
O8 H8A 1.0002 . ?
O17 Ni1 2.121(6) . ?
O18 H18 0.8400 . ?
O19 Ni1 2.028(6) . ?
O20 Cr1 1.974(6) . ?
O21 Ni1 2.018(7) . ?
O22 Cr1 1.956(6) . ?
O23 Cr1 1.972(6) . ?
O24 Cr2 1.974(5) . ?
O25 Cr1 1.989(6) . ?
O26 Cr2 1.983(6) . ?
O27 Cr2 1.985(5) . ?
O28 Cr3 1.979(6) . ?
O29 Cr2 1.967(5) . ?
O30 Cr3 1.969(6) . ?
O31 Cr3 1.947(6) . ?
O32 Ni3 2.017(6) . ?
O33 Cr3 1.966(6) . ?
O34 Ni3 2.037(6) . ?
O35 Ni3 1.991(6) . ?
O36 Ni2 2.033(5) . ?
O37 Ni2 2.136(6) . ?
O38 Ni2 2.118(5) . ?
O39 Ni2 2.027(5) . ?
O41 Ni4 2.116(6) . ?
O42 H42 0.8400 . ?
O43 Ni4 2.005(5) . ?
O44 Cr4 1.984(5) . ?
O45 Ni4 2.010(6) . ?
O46 Cr4 1.968(6) . ?
O47 Cr4 2.014(6) . ?
O48 Cr5 1.983(5) . ?
O49 Cr4 1.991(6) . ?
O50 Cr5 1.977(5) . ?
O51 Cr5 2.002(6) . ?
O52 Cr6 1.980(6) . ?
O53 Cr5 1.964(6) . ?
O54 Cr6 1.960(6) . ?
O55 Cr6 1.951(6) . ?
O56 Ni6 2.026(5) . ?
O57 Cr6 1.948(6) . ?
O58 Ni6 2.044(6) . ?
O59 Ni6 2.008(6) . ?
O60 Ni5 2.038(5) . ?
O61 Ni5 2.107(6) . ?
O62 Ni5 2.134(5) . ?
O63 Ni5 2.010(5) . ?
Ni1 N2 2.072(6) . ?
Ni1 N4 2.110(7) . ?
Ni3 N7 2.120(7) . ?
Ni3 N5 2.154(6) . ?
Ni4 N6 2.084(6) . ?
Ni4 N8 2.115(7) . ?
Ni6 N11 2.131(6) . ?
Ni6 N9 2.173(6) . ?
N1 Ni12 2.168(6) . ?
N3 Ni12 2.133(6) . ?
C17 N9 1.307(9) . ?
C17 N10 1.365(10) . ?
C17 C18 1.479(10) . ?
C18 N11 1.326(10) . ?
C18 N12 1.340(9) . ?
C19 N11 1.354(10) . ?
C19 C20 1.359(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(12) . ?
C20 H20 0.9500 . ?
C21 N12 1.334(10) . ?
C21 H21 0.9500 . ?
C22 N10 1.328(10) . ?
C22 C23 1.373(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(11) . ?
C23 H23 0.9500 . ?
C24 N9 1.346(10) . ?
C24 H24 0.9500 . ?
C25 N13 1.328(8) . ?
C25 N14 1.334(8) . ?
C25 C26 1.472(9) . ?
C26 N15 1.326(9) . ?
C26 N16 1.343(9) . ?
C27 N15 1.363(10) . ?
C27 C28 1.366(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(11) . ?
C28 H28 0.9500 . ?
C29 N16 1.349(9) . ?
C29 H29 0.9500 . ?
C30 N14 1.333(9) . ?
C30 C31 1.373(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(11) . ?
C31 H31 0.9500 . ?
C32 N13 1.337(10) . ?
C32 H32 0.9500 . ?
C153 O65 1.234(10) . ?
C153 O66 1.318(10) . ?
C153 C154 1.494(13) . ?
C154 C156 1.521(14) . ?
C154 C155 1.547(14) . ?
C154 C157 1.553(14) . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C158 O67 1.246(10) . ?
C158 O68 1.250(10) . ?
C158 C159 1.535(11) . ?
C159 C160 1.492(16) . ?
C159 C161 1.505(15) . ?
C159 C162 1.542(16) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C163 O69 1.243(10) . ?
C163 O70 1.262(10) . ?
C163 C164 1.555(12) . ?
C164 C167 1.489(14) . ?
C164 C166 1.513(15) . ?
C164 C165 1.537(13) . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
C167 H16R 0.9800 . ?
C168 O71 1.244(9) . ?
C168 O72 1.271(9) . ?
C168 C169 1.530(11) . ?
C169 C171 1.488(15) . ?
C169 C172 1.516(14) . ?
C169 C170 1.539(15) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C173 O73 1.251(9) . ?
C173 O74 1.252(9) . ?
C173 C174 1.541(11) . ?
C174 C177 1.502(16) . ?
C174 C176 1.504(15) . ?
C174 C175 1.539(16) . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C177 H17P 0.9800 . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
C178 O76 1.234(9) . ?
C178 O75 1.250(9) . ?
C178 C179 1.544(11) . ?
C179 C181 1.508(14) . ?
C179 C182 1.511(12) . ?
C179 C180 1.525(13) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 O78 1.227(9) . ?
C183 O77 1.270(8) . ?
C183 C184 1.527(12) . ?
C184 C186 1.516(8) . ?
C184 C187 1.522(8) . ?
C184 C185 1.526(8) . ?
C185 H18J 0.9800 . ?
C185 H18K 0.9800 . ?
C185 H18L 0.9800 . ?
C186 H18M 0.9800 . ?
C186 H18N 0.9800 . ?
C186 H18O 0.9800 . ?
C187 H18P 0.9800 . ?
C187 H18Q 0.9800 . ?
C187 H18R 0.9800 . ?
C188 O80 1.236(9) . ?
C188 O79 1.295(9) . ?
C188 C189 1.492(11) . ?
C189 C190 1.511(15) . ?
C189 C192 1.522(15) . ?
C189 C191 1.529(14) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C193 O82 1.226(9) . ?
C193 O81 1.281(9) . ?
C193 C394 1.523(16) . ?
C193 C194 1.524(15) . ?
C194 C196 1.509(10) . ?
C194 C195 1.514(10) . ?
C194 C197 1.514(10) . ?
C195 H19J 0.9800 . ?
C195 H19K 0.9800 . ?
C195 H19L 0.9800 . ?
C196 H19M 0.9800 . ?
C196 H19N 0.9800 . ?
C196 H19O 0.9800 . ?
C197 H19P 0.9800 . ?
C197 H19Q 0.9800 . ?
C197 H19R 0.9800 . ?
C394 C396 1.508(10) . ?
C394 C395 1.513(10) . ?
C394 C397 1.515(11) . ?
C395 H39A 0.9800 . ?
C395 H39B 0.9800 . ?
C395 H39C 0.9800 . ?
C396 H39D 0.9800 . ?
C396 H39E 0.9800 . ?
C396 H39F 0.9800 . ?
C397 H39G 0.9800 . ?
C397 H39H 0.9800 . ?
C397 H39I 0.9800 . ?
C198 O83 1.248(9) . ?
C198 O84 1.277(9) . ?
C198 C199 1.533(11) . ?
C199 C201 1.518(13) . ?
C199 C200 1.544(13) . ?
C199 C202 1.550(12) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 0.9800 . ?
C202 H20I 0.9800 . ?
C203 O86 1.281(10) . ?
C203 O85 1.281(10) . ?
C203 C204 1.519(12) . ?
C203 Ni8 2.439(8) . ?
C204 C205 1.531(13) . ?
C204 C207 1.549(14) . ?
C204 C206 1.573(14) . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 H20P 0.9800 . ?
C207 H20Q 0.9800 . ?
C207 H20R 0.9800 . ?
C208 O88 1.248(10) . ?
C208 O87 1.260(10) . ?
C208 C209 1.547(12) . ?
C209 C211 1.517(14) . ?
C209 C212 1.529(14) . ?
C209 C210 1.540(15) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 O89 1.236(9) . ?
C213 O90 1.310(9) . ?
C213 C214 1.520(11) . ?
C214 C217 1.510(12) . ?
C214 C216 1.525(14) . ?
C214 C215 1.542(13) . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C217 H21P 0.9800 . ?
C217 H21Q 0.9800 . ?
C217 H21R 0.9800 . ?
C218 O92 1.252(9) . ?
C218 O91 1.262(9) . ?
C218 C219 1.538(10) . ?
C219 C222 1.508(12) . ?
C219 C221 1.520(11) . ?
C219 C220 1.556(12) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C223 O93 1.243(9) . ?
C223 O94 1.260(9) . ?
C223 C224 1.522(10) . ?
C224 C225 1.518(12) . ?
C224 C227 1.519(12) . ?
C224 C226 1.550(12) . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
C225 H22L 0.9800 . ?
C226 H22M 0.9800 . ?
C226 H22N 0.9800 . ?
C226 H22O 0.9800 . ?
C227 H22P 0.9800 . ?
C227 H22Q 0.9800 . ?
C227 H22R 0.9800 . ?
C228 O95 1.246(9) . ?
C228 O96 1.253(9) . ?
C228 C229 1.542(11) . ?
C229 C231 1.515(14) . ?
C229 C232 1.517(14) . ?
C229 C230 1.524(14) . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23G 0.9800 . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C233 O97 1.249(9) . ?
C233 O98 1.254(9) . ?
C233 C234 1.543(11) . ?
C234 C235 1.496(13) . ?
C234 C236 1.513(14) . ?
C234 C237 1.519(15) . ?
C235 H23J 0.9800 . ?
C235 H23K 0.9800 . ?
C235 H23L 0.9800 . ?
C236 H23M 0.9800 . ?
C236 H23N 0.9800 . ?
C236 H23O 0.9800 . ?
C237 H23P 0.9800 . ?
C237 H23Q 0.9800 . ?
C237 H23R 0.9800 . ?
C238 O99 1.250(9) . ?
C238 O100 1.266(10) . ?
C238 C239 1.539(11) . ?
C239 C241 1.503(16) . ?
C239 C240 1.514(13) . ?
C239 C242 1.534(14) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C243 O101 1.229(9) . ?
C243 O102 1.272(9) . ?
C243 C244 1.514(12) . ?
C244 C246 1.506(11) . ?
C244 C447 1.510(11) . ?
C244 C247 1.519(11) . ?
C244 C445 1.520(11) . ?
C244 C446 1.521(11) . ?
C244 C245 1.529(11) . ?
C245 H24J 0.9800 . ?
C245 H24K 0.9800 . ?
C245 H24L 0.9800 . ?
C246 H24M 0.9800 . ?
C246 H24N 0.9800 . ?
C246 H24O 0.9800 . ?
C247 H24P 0.9800 . ?
C247 H24Q 0.9800 . ?
C247 H24R 0.9800 . ?
C445 H44A 0.9800 . ?
C445 H44B 0.9800 . ?
C445 H44C 0.9800 . ?
C446 H44D 0.9800 . ?
C446 H44E 0.9800 . ?
C446 H44F 0.9800 . ?
C447 H44G 0.9800 . ?
C447 H44H 0.9800 . ?
C447 H44I 0.9800 . ?
C248 O104 1.221(9) . ?
C248 O103 1.250(9) . ?
C248 C249 1.560(13) . ?
C249 C251 1.507(9) . ?
C249 C252 1.508(9) . ?
C249 C250 1.526(9) . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C251 H25D 0.9800 . ?
C251 H25E 0.9800 . ?
C251 H25F 0.9800 . ?
C252 H25G 0.9800 . ?
C252 H25H 0.9800 . ?
C252 H25I 0.9800 . ?
C253 O106 1.224(9) . ?
C253 O105 1.290(10) . ?
C253 C454 1.52(2) . ?
C253 C254 1.553(14) . ?
C254 C256 1.517(10) . ?
C254 C255 1.529(10) . ?
C254 C257 1.530(10) . ?
C255 H25J 0.9800 . ?
C255 H25K 0.9800 . ?
C255 H25L 0.9800 . ?
C256 H25M 0.9800 . ?
C256 H25N 0.9800 . ?
C256 H25O 0.9800 . ?
C257 H25P 0.9800 . ?
C257 H25Q 0.9800 . ?
C257 H25R 0.9800 . ?
C454 C455 1.530(11) . ?
C454 C456 1.531(11) . ?
C454 C457 1.532(11) . ?
C455 H45D 0.9800 . ?
C455 H45E 0.9800 . ?
C455 H45F 0.9800 . ?
C456 H45G 0.9800 . ?
C456 H45H 0.9800 . ?
C456 H45I 0.9800 . ?
C457 H45J 0.9800 . ?
C457 H45K 0.9800 . ?
C457 H45L 0.9800 . ?
C258 O107 1.217(9) . ?
C258 O108 1.266(9) . ?
C258 C259 1.529(12) . ?
C259 C262 1.497(9) . ?
C259 C261 1.499(9) . ?
C259 C260 1.519(9) . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C262 H26G 0.9800 . ?
C262 H26H 0.9800 . ?
C262 H26I 0.9800 . ?
C263 O109 1.258(9) . ?
C263 O110 1.273(9) . ?
C263 C264 1.524(12) . ?
C263 Ni11 2.436(8) . ?
C264 C265 1.523(8) . ?
C264 C266 1.525(8) . ?
C264 C267 1.539(9) . ?
C265 H26J 0.9800 . ?
C265 H26K 0.9800 . ?
C265 H26L 0.9800 . ?
C266 H26M 0.9800 . ?
C266 H26N 0.9800 . ?
C266 H26O 0.9800 . ?
C267 H26P 0.9800 . ?
C267 H26Q 0.9800 . ?
C267 H26R 0.9800 . ?
C268 O112 1.255(9) . ?
C268 O111 1.268(9) . ?
C268 C269 1.516(11) . ?
C269 C271 1.529(9) . ?
C269 C272 1.537(9) . ?
C269 C270 1.544(9) . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C272 H27G 0.9800 . ?
C272 H27H 0.9800 . ?
C272 H27I 0.9800 . ?
O9 Cr7 1.963(5) . ?
O9 Ni7 2.047(5) . ?
O9 H9B 0.9901 . ?
O10 Cr8 1.921(5) . ?
O10 Cr7 1.936(5) . ?
O10 H10S 0.9900 . ?
O11 Cr8 1.977(5) . ?
O11 Cr9 2.013(5) . ?
O11 Ni8 2.257(5) . ?
O11 H11S 1.0001 . ?
O12 Cr9 1.951(5) . ?
O12 Ni9 2.024(5) . ?
O12 Ni8 2.060(5) . ?
O12 H12S 1.0002 . ?
O13 Cr10 1.964(5) . ?
O13 Ni10 2.045(5) . ?
O13 H13S 0.9900 . ?
O14 Cr11 1.922(5) . ?
O14 Cr10 1.927(5) . ?
O14 H14S 0.9901 . ?
O15 Cr11 1.989(5) . ?
O15 Cr12 2.005(5) . ?
O15 Ni11 2.249(5) . ?
O15 H15S 1.0001 . ?
O16 Cr12 1.963(5) . ?
O16 Ni12 2.032(5) . ?
O16 Ni11 2.071(5) . ?
O16 H16S 0.9999 . ?
O65 Ni7 2.128(6) . ?
O66 H66 0.8400 . ?
O67 Ni7 2.016(5) . ?
O68 Cr7 1.977(5) . ?
O69 Ni7 2.037(6) . ?
O70 Cr7 1.964(5) . ?
O71 Cr7 1.995(5) . ?
O72 Cr8 1.976(5) . ?
O73 Cr7 1.993(5) . ?
O74 Cr8 1.987(5) . ?
O75 Cr8 1.999(5) . ?
O76 Cr9 1.990(5) . ?
O77 Cr8 1.954(5) . ?
O78 Cr9 1.982(5) . ?
O79 Cr9 1.959(5) . ?
O80 Ni9 2.025(5) . ?
O81 Cr9 1.961(5) . ?
O82 Ni9 2.052(5) . ?
O83 Ni9 2.028(5) . ?
O84 Ni8 2.049(5) . ?
O85 Ni8 2.101(6) . ?
O86 Ni8 2.125(5) . ?
O87 Ni8 2.029(5) . ?
O89 Ni10 2.135(5) . ?
O90 H90 0.8400 . ?
O91 Ni10 2.008(5) . ?
O92 Cr10 1.989(5) . ?
O93 Ni10 2.015(5) . ?
O94 Cr10 1.962(5) . ?
O95 Cr10 2.006(5) . ?
O96 Cr11 1.973(5) . ?
O97 Cr10 1.983(5) . ?
O98 Cr11 1.985(5) . ?
O99 Cr11 1.957(5) . ?
O100 Cr12 1.974(6) . ?
O101 Cr11 1.994(5) . ?
O102 Cr12 1.994(6) . ?
O103 Cr12 1.968(6) . ?
O104 Ni12 2.026(6) . ?
O105 Cr12 1.945(7) . ?
O106 Ni12 2.004(6) . ?
O107 Ni12 1.997(5) . ?
O108 Ni11 2.043(5) . ?
O109 Ni11 2.119(6) . ?
O110 Ni11 2.099(5) . ?
O111 Ni11 2.032(5) . ?
Ni7 N10 2.090(6) . ?
Ni7 N12 2.112(7) . ?
Ni9 N15 2.134(6) . ?
Ni9 N13 2.150(6) . ?
Ni10 N14 2.068(6) . ?
Ni10 N16 2.091(6) . ?
O1A1 C1A1 1.151(10) . ?
C1A1 C3A1 1.450(9) . ?
C1A1 C2A1 1.456(9) . ?
C2A1 H2A1 0.9800 . ?
C2A1 H2A2 0.9800 . ?
C2A1 H2A3 0.9800 . ?
C3A1 H3A1 0.9800 . ?
C3A1 H3A2 0.9800 . ?
C3A1 H3A3 0.9800 . ?
O1A2 C1A2 1.156(11) . ?
C1A2 C2A2 1.452(9) . ?
C1A2 C3A2 1.454(9) . ?
C2A2 H2A4 0.9800 . ?
C2A2 H2A5 0.9800 . ?
C2A2 H2A6 0.9800 . ?
C3A2 H3A4 0.9800 . ?
C3A2 H3A5 0.9800 . ?
C3A2 H3A6 0.9800 . ?
O1A3 C1A3 1.158(11) . ?
C1A3 C2A3 1.452(9) . ?
C1A3 C3A3 1.457(9) . ?
C3A3 X3AX 0.9800 . ?
C3A3 X3AY 0.9800 . ?
C3A3 X3AZ 0.9800 . ?
C2A3 X2AX 0.9800 . ?
C2A3 X2AY 0.9800 . ?
C2A3 X2AZ 0.9800 . ?
O1A4 C1A4 1.156(11) . ?
C1A4 C2A4 1.451(10) . ?
C1A4 C3A4 1.452(10) . ?
C2A4 H2AX 0.9800 . ?
C2A4 H2AY 0.9800 . ?
C2A4 H2AZ 0.9800 . ?
C3A4 H3AX 0.9800 . ?
C3A4 H3AY 0.9800 . ?
C3A4 H3AZ 0.9800 . ?
O1A5 C1A5 1.153(11) . ?
C1A5 C3A5 1.449(10) . ?
C1A5 C2A5 1.455(10) . ?
C2A5 H2AA 0.9800 . ?
C2A5 H2AB 0.9800 . ?
C2A5 H298 0.9800 . ?
C3A5 H3AA 0.9800 . ?
C3A5 H3AB 0.9800 . ?
C3A5 H455 0.9800 . ?
O1A6 C1A6 1.157(11) . ?
C1A6 C2A6 1.452(10) . ?
C1A6 C3A6 1.455(10) . ?
C2A6 H2AD 0.9800 . ?
C2A6 H2AE 0.9800 . ?
C2A6 H2AF 0.9800 . ?
C3A6 H3AD 0.9800 . ?
C3A6 H3AE 0.9800 . ?
C3A6 H3AF 0.9800 . ?
O1A7 C1A7 1.152(11) . ?
C1A7 C2A7 1.450(10) . ?
C1A7 C3A7 1.452(10) . ?
C2A7 H2AG 0.9800 . ?
C2A7 H2AH 0.9800 . ?
C2A7 H2AI 0.9800 . ?
C3A7 H3AG 0.9800 . ?
C3A7 H3AH 0.9800 . ?
C3A7 H3AI 0.9800 . ?
O1A8 C1A8 1.148(10) . ?
C1A8 C2A8 1.455(9) . ?
C1A8 C3A8 1.468(10) . ?
C2A8 H2AJ 0.9800 . ?
C2A8 H466 0.9800 . ?
C2A8 H477 0.9800 . ?
C3A8 H3AJ 0.9800 . ?
C3A8 H3AK 0.9800 . ?
C3A8 H3AL 0.9800 . ?
O1A9 C1A9 1.161(11) . ?
C1A9 C2A9 1.451(10) . ?
C1A9 C3A9 1.453(10) . ?
C2A9 H2AM 0.9800 . ?
C2A9 H2AN 0.9800 . ?
C2A9 H2AO 0.9800 . ?
C3A9 H3AM 0.9800 . ?
C3A9 H3AN 0.9800 . ?
C3A9 H3AO 0.9800 . ?
O1A0 C1A0 1.156(11) . ?
C1A0 C2A0 1.449(10) . ?
C1A0 C3A0 1.452(10) . ?
C2A0 H2AP 0.9800 . ?
C2A0 H2AQ 0.9800 . ?
C2A0 H2AR 0.9800 . ?
C3A0 H3AP 0.9800 . ?
C3A0 H3AQ 0.9800 . ?
C3A0 H3AR 0.9800 . ?
O1AA C1AA 1.152(11) . ?
C1AA C3AA 1.449(9) . ?
C1AA C2AA 1.454(9) . ?
C2AA H2AS 0.9800 . ?
C2AA H2AT 0.9800 . ?
C2AA H2AU 0.9800 . ?
C3AA H3AS 0.9800 . ?
C3AA H3AT 0.9800 . ?
C3AA H3AU 0.9800 . ?
O1AB C1AB 1.152(11) . ?
C1AB C2AB 1.453(10) . ?
C1AB C3AB 1.455(10) . ?
C2AB H2AV 0.9800 . ?
C2AB H2AW 0.9800 . ?
C2AB H2AK 0.9800 . ?
C3AB H3AV 0.9800 . ?
C3AB H3AW 0.9800 . ?
C3AB H388 0.9800 . ?
O1AC C1AC 1.151(11) . ?
C1AC C3AC 1.452(10) . ?
C1AC C2AC 1.455(10) . ?
C2AC Y2A 0.9800 . ?
C2AC X2A 0.9800 . ?
C2AC H299 0.9800 . ?
C3AC X3A 0.9800 . ?
C3AC Y3A 0.9800 . ?
C3AC H3AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 127.1(7) . . ?
N1 C1 C2 116.6(6) . . ?
N2 C1 C2 116.3(6) . . ?
N3 C2 N4 126.1(7) . . ?
N3 C2 C1 117.9(6) . . ?
N4 C2 C1 116.0(6) . . ?
N3 C3 C4 122.9(8) . . ?
N3 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N4 C5 C4 121.1(8) . . ?
N4 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N2 C6 C7 122.0(7) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 117.6(7) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C7 121.1(7) . . ?
N1 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N5 C9 N6 128.2(7) . . ?
N5 C9 C10 115.8(7) . . ?
N6 C9 C10 115.9(6) . . ?
N8 C10 N7 126.3(7) . . ?
N8 C10 C9 117.0(7) . . ?
N7 C10 C9 116.6(7) . . ?
N7 C11 C12 121.6(8) . . ?
N7 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 118.1(9) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 N8 122.1(8) . . ?
C12 C13 H13 119.0 . . ?
N8 C13 H13 119.0 . . ?
N6 C14 C15 122.0(8) . . ?
N6 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 118.0(7) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
N5 C16 C15 121.2(7) . . ?
N5 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O17 C33 O18 122.5(8) . . ?
O17 C33 C34 121.5(8) . . ?
O18 C33 C34 116.0(8) . . ?
C35B C34 C37B 110.0(12) . . ?
C35B C34 C36B 109.6(12) . . ?
C37B C34 C36B 107.9(12) . . ?
C37 C34 C35 109.5(10) . . ?
C37 C34 C36 109.7(10) . . ?
C35 C34 C36 107.3(10) . . ?
C37 C34 C33 112.0(9) . . ?
C35B C34 C33 111.3(11) . . ?
C37B C34 C33 109.5(11) . . ?
C36B C34 C33 108.5(11) . . ?
C35 C34 C33 109.2(9) . . ?
C36 C34 C33 108.9(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C37B H37D 109.5 . . ?
C34 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O19 C38 O20 126.6(8) . . ?
O19 C38 C39 116.7(8) . . ?
O20 C38 C39 116.3(8) . . ?
O19 C38 C39B 119.4(9) . . ?
O20 C38 C39B 113.1(9) . . ?
C40 C39 C41 106.8(11) . . ?
C40 C39 C42 106.9(11) . . ?
C41 C39 C42 106.7(11) . . ?
C40 C39 C38 112.6(11) . . ?
C41 C39 C38 113.0(10) . . ?
C42 C39 C38 110.5(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40B C39B C42B 106.1(12) . . ?
C40B C39B C41B 106.9(12) . . ?
C42B C39B C41B 106.6(12) . . ?
C40B C39B C38 113.5(11) . . ?
C42B C39B C38 112.9(11) . . ?
C41B C39B C38 110.3(12) . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39B C42B H42D 109.5 . . ?
C39B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
O21 C43 O22 126.3(8) . . ?
O21 C43 C44 119.2(8) . . ?
O22 C43 C44 114.3(8) . . ?
C47 C44 C45 109.8(10) . . ?
C47 C44 C46 110.9(10) . . ?
C45 C44 C46 110.1(9) . . ?
C47 C44 C43 112.0(8) . . ?
C45 C44 C43 104.1(8) . . ?
C46 C44 C43 109.7(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O24 C48 O23 126.5(7) . . ?
O24 C48 C49 117.6(8) . . ?
O23 C48 C49 115.8(7) . . ?
C50 C49 C52 109.9(10) . . ?
C50 C49 C51 112.3(10) . . ?
C52 C49 C51 109.8(10) . . ?
C50 C49 C48 108.2(8) . . ?
C52 C49 C48 110.1(8) . . ?
C51 C49 C48 106.5(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O26 C53 O25 125.8(8) . . ?
O26 C53 C54 116.0(9) . . ?
O25 C53 C54 117.9(8) . . ?
C55 C54 C57 110.3(10) . . ?
C55 C54 C56 109.4(10) . . ?
C57 C54 C56 112.3(10) . . ?
C55 C54 C53 111.4(9) . . ?
C57 C54 C53 109.5(9) . . ?
C56 C54 C53 103.9(9) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O27 C58 O28 126.8(8) . . ?
O27 C58 C59 117.4(8) . . ?
O28 C58 C59 115.7(8) . . ?
C62 C59 C60 112.8(11) . . ?
C62 C59 C61 107.3(11) . . ?
C60 C59 C61 111.0(12) . . ?
C62 C59 C58 112.3(9) . . ?
C60 C59 C58 106.9(9) . . ?
C61 C59 C58 106.5(10) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O29 C63 O30 124.9(8) . . ?
O29 C63 C64 118.7(8) . . ?
O30 C63 C64 116.1(8) . . ?
C66 C64 C67 110.5(8) . . ?
C66 C64 C63 110.4(8) . . ?
C67 C64 C63 105.4(8) . . ?
C66 C64 C65 111.0(9) . . ?
C67 C64 C65 109.3(9) . . ?
C63 C64 C65 109.9(8) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O32 C68 O31 125.4(8) . . ?
O32 C68 C69 119.4(8) . . ?
O31 C68 C69 115.1(7) . . ?
C70 C69 C71 110.1(9) . . ?
C70 C69 C68 110.6(8) . . ?
C71 C69 C68 105.2(9) . . ?
C70 C69 C72 111.8(10) . . ?
C71 C69 C72 110.7(10) . . ?
C68 C69 C72 108.2(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O34 C73 O33 126.8(9) . . ?
O34 C73 C74 113.3(8) . . ?
O33 C73 C74 119.9(9) . . ?
C77 C74 C75 108.7(12) . . ?
C77 C74 C76 106.6(12) . . ?
C75 C74 C76 105.3(11) . . ?
C77 C74 C73 113.5(11) . . ?
C75 C74 C73 111.2(11) . . ?
C76 C74 C73 111.2(11) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O35 C78 O36 126.8(8) . . ?
O35 C78 C79 116.4(8) . . ?
O36 C78 C79 116.8(8) . . ?
C82 C79 C78 110.5(8) . . ?
C82 C79 C80 111.2(10) . . ?
C78 C79 C80 110.4(8) . . ?
C82 C79 C81 111.8(9) . . ?
C78 C79 C81 105.8(8) . . ?
C80 C79 C81 106.9(9) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O37 C83 O38 119.7(8) . . ?
O37 C83 C84 120.8(7) . . ?
O38 C83 C84 119.4(8) . . ?
O37 C83 Ni2 60.5(4) . . ?
O38 C83 Ni2 59.6(4) . . ?
C84 C83 Ni2 175.4(6) . . ?
C87 C84 C83 106.4(8) . . ?
C87 C84 C85 110.2(9) . . ?
C83 C84 C85 110.0(8) . . ?
C87 C84 C86 111.8(9) . . ?
C83 C84 C86 108.7(7) . . ?
C85 C84 C86 109.7(8) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O39 C88 O40 124.4(7) . . ?
O39 C88 C89 118.9(7) . . ?
O40 C88 C89 116.6(7) . . ?
C92 C89 C91 110.0(8) . . ?
C92 C89 C90 109.4(8) . . ?
C91 C89 C90 110.3(9) . . ?
C92 C89 C88 111.3(7) . . ?
C91 C89 C88 109.5(7) . . ?
C90 C89 C88 106.3(7) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O41 C93 O42 124.2(9) . . ?
O41 C93 C94 119.0(8) . . ?
O42 C93 C94 116.8(7) . . ?
C93 C94 C95 111.6(7) . . ?
C93 C94 C96B 110.8(7) . . ?
C93 C94 C97B 110.2(7) . . ?
C96B C94 C97B 109.9(7) . . ?
C93 C94 C96 109.7(6) . . ?
C95 C94 C96 110.1(7) . . ?
C93 C94 C95B 109.2(7) . . ?
C96B C94 C95B 108.6(7) . . ?
C97B C94 C95B 108.0(7) . . ?
C93 C94 C97 109.1(7) . . ?
C95 C94 C97 108.7(7) . . ?
C96 C94 C97 107.4(7) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95B H95D 109.5 . . ?
C94 C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C94 C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C94 C96B H96D 109.5 . . ?
C94 C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C94 C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C94 C97B H97D 109.5 . . ?
C94 C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C94 C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
O43 C98 O44 125.5(7) . . ?
O43 C98 C99 119.3(7) . . ?
O44 C98 C99 115.1(6) . . ?
C301 C99 C300 110.3(9) . . ?
C102 C99 C101 109.6(7) . . ?
C102 C99 C100 110.0(7) . . ?
C101 C99 C100 109.2(7) . . ?
C301 C99 C302 111.0(18) . . ?
C300 C99 C302 107.6(18) . . ?
C301 C99 C98 109.7(7) . . ?
C102 C99 C98 109.6(7) . . ?
C300 C99 C98 109.5(7) . . ?
C101 C99 C98 109.7(6) . . ?
C100 C99 C98 108.7(6) . . ?
C302 C99 C98 108.7(7) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C99 C300 H30A 109.5 . . ?
C99 C300 H30B 109.5 . . ?
H30A C300 H30B 109.5 . . ?
C99 C300 H30C 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C99 C301 H30D 109.5 . . ?
C99 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C99 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C99 C302 H30G 109.5 . . ?
C99 C302 H30H 109.5 . . ?
H30G C302 H30H 109.5 . . ?
C99 C302 H30I 109.5 . . ?
H30G C302 H30I 109.5 . . ?
H30H C302 H30I 109.5 . . ?
O45 C103 O46 125.0(8) . . ?
O45 C103 C104 116.9(8) . . ?
O46 C103 C104 118.0(8) . . ?
C107 C104 C106 110.4(10) . . ?
C107 C104 C105 108.7(11) . . ?
C106 C104 C105 109.6(10) . . ?
C107 C104 C103 105.4(9) . . ?
C106 C104 C103 112.6(9) . . ?
C105 C104 C103 110.0(8) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C104 C107 H10P 109.5 . . ?
C104 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C104 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
O47 C108 O48 124.8(7) . . ?
O47 C108 C109 117.6(8) . . ?
O48 C108 C109 117.5(8) . . ?
C112 C109 C110 111.3(10) . . ?
C112 C109 C108 112.3(9) . . ?
C110 C109 C108 104.5(8) . . ?
C112 C109 C111 109.6(10) . . ?
C110 C109 C111 107.7(10) . . ?
C108 C109 C111 111.3(8) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
O49 C113 O50 126.3(7) . . ?
O49 C113 C114 117.1(8) . . ?
O50 C113 C114 116.5(8) . . ?
C115 C114 C117 108.4(9) . . ?
C115 C114 C116 111.5(10) . . ?
C117 C114 C116 111.4(10) . . ?
C115 C114 C113 111.5(8) . . ?
C117 C114 C113 105.4(8) . . ?
C116 C114 C113 108.5(8) . . ?
C114 C115 H11J 109.5 . . ?
C114 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C114 C116 H11M 109.5 . . ?
C114 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C114 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C114 C117 H11P 109.5 . . ?
C114 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
C114 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
O51 C118 O52 124.5(8) . . ?
O51 C118 C119 118.5(6) . . ?
O52 C118 C119 116.9(7) . . ?
C122 C119 C118 112.4(7) . . ?
C320 C119 C118 112.1(7) . . ?
C320 C119 C321 110.0(7) . . ?
C118 C119 C321 109.1(7) . . ?
C122 C119 C120 109.7(7) . . ?
C118 C119 C120 108.9(7) . . ?
C320 C119 C322 109.4(7) . . ?
C118 C119 C322 108.8(7) . . ?
C321 C119 C322 107.4(7) . . ?
C122 C119 C121 109.7(7) . . ?
C118 C119 C121 108.8(7) . . ?
C120 C119 C121 107.1(7) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C119 C320 H32A 109.5 . . ?
C119 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C119 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C119 C321 H32D 109.5 . . ?
C119 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C119 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
C119 C322 H32G 109.5 . . ?
C119 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
C119 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
O53 C123 O54 125.6(8) . . ?
O53 C123 C124 118.1(7) . . ?
O54 C123 C124 116.2(7) . . ?
C126 C124 C123 111.6(8) . . ?
C126 C124 C127 112.5(10) . . ?
C123 C124 C127 110.2(8) . . ?
C126 C124 C125 108.2(9) . . ?
C123 C124 C125 104.0(8) . . ?
C127 C124 C125 109.9(10) . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C124 C126 H12M 109.5 . . ?
C124 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C124 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C124 C127 H12P 109.5 . . ?
C124 C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
C124 C127 H12R 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
O56 C128 O55 125.2(7) . . ?
O56 C128 C129 120.6(8) . . ?
O55 C128 C129 114.2(8) . . ?
C130 C129 C128 108.1(10) . . ?
C130 C129 C132 110.3(12) . . ?
C128 C129 C132 109.2(9) . . ?
C130 C129 C131 112.9(12) . . ?
C128 C129 C131 110.7(9) . . ?
C132 C129 C131 105.5(11) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O58 C133 O57 125.8(8) . . ?
O58 C133 C134 116.9(7) . . ?
O57 C133 C134 117.3(7) . . ?
C135 C134 C136 109.2(8) . . ?
C135 C134 C137 111.4(9) . . ?
C136 C134 C137 106.8(8) . . ?
C135 C134 C133 112.1(8) . . ?
C136 C134 C133 109.4(8) . . ?
C137 C134 C133 107.8(7) . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C134 C137 H13P 109.5 . . ?
C134 C137 H13Q 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
C134 C137 H13R 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
O59 C138 O60 126.5(7) . . ?
O59 C138 C139 117.2(7) . . ?
O60 C138 C139 116.3(7) . . ?
C138 C139 C141 109.8(7) . . ?
C138 C139 C140 108.8(7) . . ?
C141 C139 C140 110.2(8) . . ?
C138 C139 C142 109.9(7) . . ?
C141 C139 C142 110.1(7) . . ?
C140 C139 C142 108.0(7) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O62 C143 O61 119.1(8) . . ?
O62 C143 C144 120.4(8) . . ?
O61 C143 C144 120.5(8) . . ?
O62 C143 Ni5 60.6(4) . . ?
O61 C143 Ni5 59.4(4) . . ?
C144 C143 Ni5 171.5(7) . . ?
C145 C144 C147 108.6(9) . . ?
C145 C144 C146 109.7(10) . . ?
C147 C144 C146 111.0(9) . . ?
C145 C144 C143 110.4(8) . . ?
C147 C144 C143 110.2(9) . . ?
C146 C144 C143 107.0(9) . . ?
C144 C145 H14J 109.5 . . ?
C144 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C144 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C144 C146 H14M 109.5 . . ?
C144 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C144 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C144 C147 H14P 109.5 . . ?
C144 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C144 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
O64 C148 O63 124.5(8) . . ?
O64 C148 C149 116.2(6) . . ?
O63 C148 C149 119.3(6) . . ?
C350 C149 C351 109.9(7) . . ?
C151 C149 C152 109.6(7) . . ?
C151 C149 C150 109.0(6) . . ?
C152 C149 C150 107.6(7) . . ?
C350 C149 C352 108.6(7) . . ?
C351 C149 C352 107.8(7) . . ?
C151 C149 C148 112.0(6) . . ?
C350 C149 C148 111.5(7) . . ?
C351 C149 C148 110.0(7) . . ?
C152 C149 C148 109.7(6) . . ?
C150 C149 C148 108.9(7) . . ?
C352 C149 C148 108.9(7) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C149 C350 H35G 109.5 . . ?
C149 C350 H35H 109.5 . . ?
H35G C350 H35H 109.5 . . ?
C149 C350 H35I 109.5 . . ?
H35G C350 H35I 109.5 . . ?
H35H C350 H35I 109.5 . . ?
C149 C351 H35J 109.5 . . ?
C149 C351 H35K 109.5 . . ?
H35J C351 H35K 109.5 . . ?
C149 C351 H35L 109.5 . . ?
H35J C351 H35L 109.5 . . ?
H35K C351 H35L 109.5 . . ?
C149 C352 H35M 109.5 . . ?
C149 C352 H35N 109.5 . . ?
H35M C352 H35N 109.5 . . ?
C149 C352 H35O 109.5 . . ?
H35M C352 H35O 109.5 . . ?
H35N C352 H35O 109.5 . . ?
Cr1 O1 Ni1 115.1(3) . . ?
Cr1 O1 H1B 108.7 . . ?
Ni1 O1 H1B 108.6 . . ?
Cr2 O2 Cr1 123.4(3) . . ?
Cr2 O2 H2AL 106.3 . . ?
Cr1 O2 H2AL 106.3 . . ?
Cr2 O3 Cr3 118.5(3) . . ?
Cr2 O3 Ni2 127.3(2) . . ?
Cr3 O3 Ni2 95.76(19) . . ?
Cr2 O3 H377 104.2 . . ?
Cr3 O3 H377 104.3 . . ?
Ni2 O3 H377 104.3 . . ?
Cr3 O4 Ni3 114.0(2) . . ?
Cr3 O4 Ni2 101.4(2) . . ?
Ni3 O4 Ni2 119.0(2) . . ?
Cr3 O4 H4A 107.2 . . ?
Ni3 O4 H4A 107.3 . . ?
Ni2 O4 H4A 107.3 . . ?
Cr4 O5 Ni4 115.2(3) . . ?
Cr4 O5 H5A 108.4 . . ?
Ni4 O5 H5A 108.4 . . ?
Cr5 O6 Cr4 122.2(2) . . ?
Cr5 O6 H6B 106.8 . . ?
Cr4 O6 H6B 106.7 . . ?
Cr5 O7 Cr6 119.0(2) . . ?
Cr5 O7 Ni5 130.5(2) . . ?
Cr6 O7 Ni5 94.83(19) . . ?
Cr5 O7 H7A 103.0 . . ?
Cr6 O7 H7A 103.0 . . ?
Ni5 O7 H7A 103.0 . . ?
Cr6 O8 Ni6 114.5(2) . . ?
Cr6 O8 Ni5 101.7(2) . . ?
Ni6 O8 Ni5 118.0(2) . . ?
Cr6 O8 H8A 107.4 . . ?
Ni6 O8 H8A 107.3 . . ?
Ni5 O8 H8A 107.3 . . ?
C33 O17 Ni1 123.0(6) . . ?
C33 O18 H18 109.5 . . ?
C38 O19 Ni1 126.8(6) . . ?
C38 O20 Cr1 139.3(6) . . ?
C43 O21 Ni1 130.3(6) . . ?
C43 O22 Cr1 132.5(6) . . ?
C48 O23 Cr1 129.5(5) . . ?
C48 O24 Cr2 134.0(5) . . ?
C53 O25 Cr1 135.5(5) . . ?
C53 O26 Cr2 128.1(6) . . ?
C58 O27 Cr2 135.1(6) . . ?
C58 O28 Cr3 129.1(6) . . ?
C63 O29 Cr2 130.5(5) . . ?
C63 O30 Cr3 136.3(5) . . ?
C68 O31 Cr3 132.0(5) . . ?
C68 O32 Ni3 133.8(5) . . ?
C73 O33 Cr3 134.6(6) . . ?
C73 O34 Ni3 129.5(6) . . ?
C78 O35 Ni3 141.2(6) . . ?
C78 O36 Ni2 124.7(5) . . ?
C83 O37 Ni2 88.3(5) . . ?
C83 O38 Ni2 89.1(5) . . ?
C88 O39 Ni2 123.7(5) . . ?
C93 O41 Ni4 121.6(6) . . ?
C93 O42 H42 109.5 . . ?
C98 O43 Ni4 129.4(5) . . ?
C98 O44 Cr4 138.5(5) . . ?
C103 O45 Ni4 131.1(5) . . ?
C103 O46 Cr4 135.2(6) . . ?
C108 O47 Cr4 135.7(5) . . ?
C108 O48 Cr5 126.1(5) . . ?
C113 O49 Cr4 127.7(5) . . ?
C113 O50 Cr5 135.9(5) . . ?
C118 O51 Cr5 134.8(5) . . ?
C118 O52 Cr6 135.9(6) . . ?
C123 O53 Cr5 135.3(5) . . ?
C123 O54 Cr6 133.4(5) . . ?
C128 O55 Cr6 138.6(5) . . ?
C128 O56 Ni6 129.2(5) . . ?
C133 O57 Cr6 135.1(6) . . ?
C133 O58 Ni6 130.6(5) . . ?
C138 O59 Ni6 140.6(5) . . ?
C138 O60 Ni5 123.9(5) . . ?
C143 O61 Ni5 89.2(5) . . ?
C143 O62 Ni5 88.2(5) . . ?
C148 O63 Ni5 122.1(5) . . ?
O21 Ni1 O19 90.5(3) . . ?
O21 Ni1 O1 100.2(2) . . ?
O19 Ni1 O1 93.1(2) . . ?
O21 Ni1 N2 89.9(2) . . ?
O19 Ni1 N2 171.5(2) . . ?
O1 Ni1 N2 95.2(2) . . ?
O21 Ni1 N4 89.5(3) . . ?
O19 Ni1 N4 91.8(2) . . ?
O1 Ni1 N4 169.0(2) . . ?
N2 Ni1 N4 79.7(2) . . ?
O21 Ni1 O17 169.7(3) . . ?
O19 Ni1 O17 85.9(3) . . ?
O1 Ni1 O17 89.6(2) . . ?
N2 Ni1 O17 92.3(2) . . ?
N4 Ni1 O17 81.0(3) . . ?
O39 Ni2 O36 90.2(2) . . ?
O39 Ni2 O4 97.6(2) . . ?
O36 Ni2 O4 98.3(2) . . ?
O39 Ni2 O38 92.4(2) . . ?
O36 Ni2 O38 91.5(2) . . ?
O4 Ni2 O38 166.0(2) . . ?
O39 Ni2 O37 154.6(2) . . ?
O36 Ni2 O37 88.1(2) . . ?
O4 Ni2 O37 107.8(2) . . ?
O38 Ni2 O37 62.3(2) . . ?
O39 Ni2 O3 97.9(2) . . ?
O36 Ni2 O3 170.7(2) . . ?
O4 Ni2 O3 76.27(18) . . ?
O38 Ni2 O3 92.62(19) . . ?
O37 Ni2 O3 86.4(2) . . ?
O39 Ni2 C83 123.4(3) . . ?
O36 Ni2 C83 87.7(3) . . ?
O4 Ni2 C83 138.7(2) . . ?
O38 Ni2 C83 31.2(2) . . ?
O37 Ni2 C83 31.2(2) . . ?
O3 Ni2 C83 91.6(2) . . ?
O35 Ni3 O4 95.5(2) . . ?
O35 Ni3 O32 91.0(3) . . ?
O4 Ni3 O32 94.3(2) . . ?
O35 Ni3 O34 167.6(3) . . ?
O4 Ni3 O34 95.4(2) . . ?
O32 Ni3 O34 93.9(3) . . ?
O35 Ni3 N7 82.6(3) . . ?
O4 Ni3 N7 177.8(2) . . ?
O32 Ni3 N7 86.8(2) . . ?
O34 Ni3 N7 86.4(3) . . ?
O35 Ni3 N5 90.1(3) . . ?
O4 Ni3 N5 101.4(2) . . ?
O32 Ni3 N5 164.1(2) . . ?
O34 Ni3 N5 82.1(3) . . ?
N7 Ni3 N5 77.6(2) . . ?
O43 Ni4 O45 91.3(3) . . ?
O43 Ni4 O5 93.2(2) . . ?
O45 Ni4 O5 99.9(2) . . ?
O43 Ni4 N6 168.4(3) . . ?
O45 Ni4 N6 90.5(2) . . ?
O5 Ni4 N6 97.7(2) . . ?
O43 Ni4 N8 89.1(2) . . ?
O45 Ni4 N8 87.9(3) . . ?
O5 Ni4 N8 171.7(2) . . ?
N6 Ni4 N8 79.5(2) . . ?
O43 Ni4 O41 87.0(2) . . ?
O45 Ni4 O41 170.3(2) . . ?
O5 Ni4 O41 89.7(2) . . ?
N6 Ni4 O41 89.3(2) . . ?
N8 Ni4 O41 82.5(3) . . ?
O63 Ni5 O60 91.4(2) . . ?
O63 Ni5 O8 97.2(2) . . ?
O60 Ni5 O8 96.8(2) . . ?
O63 Ni5 O61 156.4(2) . . ?
O60 Ni5 O61 90.7(2) . . ?
O8 Ni5 O61 105.8(2) . . ?
O63 Ni5 O62 94.3(2) . . ?
O60 Ni5 O62 90.4(2) . . ?
O8 Ni5 O62 166.2(2) . . ?
O61 Ni5 O62 62.2(2) . . ?
O63 Ni5 O7 94.5(2) . . ?
O60 Ni5 O7 172.2(2) . . ?
O8 Ni5 O7 77.43(18) . . ?
O61 Ni5 O7 85.9(2) . . ?
O62 Ni5 O7 94.2(2) . . ?
O63 Ni5 C143 125.3(3) . . ?
O60 Ni5 C143 87.3(3) . . ?
O8 Ni5 C143 137.2(3) . . ?
O61 Ni5 C143 31.4(3) . . ?
O62 Ni5 C143 31.2(2) . . ?
O7 Ni5 C143 93.3(2) . . ?
O59 Ni6 O56 92.9(2) . . ?
O59 Ni6 O8 93.5(2) . . ?
O56 Ni6 O8 95.8(2) . . ?
O59 Ni6 O58 168.2(2) . . ?
O56 Ni6 O58 91.6(3) . . ?
O8 Ni6 O58 96.8(2) . . ?
O59 Ni6 N11 81.2(2) . . ?
O56 Ni6 N11 88.6(2) . . ?
O8 Ni6 N11 173.3(2) . . ?
O58 Ni6 N11 88.1(2) . . ?
O59 Ni6 N9 89.5(2) . . ?
O56 Ni6 N9 165.3(2) . . ?
O8 Ni6 N9 98.5(2) . . ?
O58 Ni6 N9 83.5(3) . . ?
N11 Ni6 N9 77.4(2) . . ?
C1 N1 C8 116.3(7) . . ?
C1 N1 Ni12 113.3(5) . . ?
C8 N1 Ni12 129.9(5) . . ?
C1 N2 C6 115.9(6) . . ?
C1 N2 Ni1 114.5(5) . . ?
C6 N2 Ni1 129.4(5) . . ?
C2 N3 C3 115.7(7) . . ?
C2 N3 Ni12 113.4(5) . . ?
C3 N3 Ni12 130.3(6) . . ?
C5 N4 C2 116.6(7) . . ?
C5 N4 Ni1 130.0(6) . . ?
C2 N4 Ni1 112.8(5) . . ?
C9 N5 C16 114.3(6) . . ?
C9 N5 Ni3 114.1(5) . . ?
C16 N5 Ni3 131.0(5) . . ?
C14 N6 C9 116.2(6) . . ?
C14 N6 Ni4 129.7(5) . . ?
C9 N6 Ni4 114.0(5) . . ?
C10 N7 C11 115.7(7) . . ?
C10 N7 Ni3 115.1(5) . . ?
C11 N7 Ni3 129.0(6) . . ?
C10 N8 C13 116.1(7) . . ?
C10 N8 Ni4 112.9(5) . . ?
C13 N8 Ni4 130.3(6) . . ?
O2 Cr1 O22 89.1(2) . . ?
O2 Cr1 O1 92.2(2) . . ?
O22 Cr1 O1 96.0(2) . . ?
O2 Cr1 O23 91.8(2) . . ?
O22 Cr1 O23 85.8(3) . . ?
O1 Cr1 O23 175.6(2) . . ?
O2 Cr1 O20 176.9(3) . . ?
O22 Cr1 O20 91.2(3) . . ?
O1 Cr1 O20 90.8(3) . . ?
O23 Cr1 O20 85.1(3) . . ?
O2 Cr1 O25 92.6(2) . . ?
O22 Cr1 O25 175.0(3) . . ?
O1 Cr1 O25 88.6(2) . . ?
O23 Cr1 O25 89.4(3) . . ?
O20 Cr1 O25 86.9(3) . . ?
O2 Cr2 O29 90.7(2) . . ?
O2 Cr2 O24 92.7(2) . . ?
O29 Cr2 O24 87.4(2) . . ?
O2 Cr2 O26 91.7(2) . . ?
O29 Cr2 O26 177.2(2) . . ?
O24 Cr2 O26 91.0(2) . . ?
O2 Cr2 O27 175.3(2) . . ?
O29 Cr2 O27 90.9(2) . . ?
O24 Cr2 O27 83.0(2) . . ?
O26 Cr2 O27 86.6(2) . . ?
O2 Cr2 O3 91.7(2) . . ?
O29 Cr2 O3 92.6(2) . . ?
O24 Cr2 O3 175.7(2) . . ?
O26 Cr2 O3 88.8(2) . . ?
O27 Cr2 O3 92.6(2) . . ?
O31 Cr3 O33 93.0(3) . . ?
O31 Cr3 O30 176.0(2) . . ?
O33 Cr3 O30 85.6(3) . . ?
O31 Cr3 O4 93.7(2) . . ?
O33 Cr3 O4 98.0(2) . . ?
O30 Cr3 O4 90.2(2) . . ?
O31 Cr3 O28 85.0(3) . . ?
O33 Cr3 O28 85.6(3) . . ?
O30 Cr3 O28 91.1(3) . . ?
O4 Cr3 O28 176.3(3) . . ?
O31 Cr3 O3 87.0(2) . . ?
O33 Cr3 O3 177.7(2) . . ?
O30 Cr3 O3 94.2(2) . . ?
O4 Cr3 O3 84.3(2) . . ?
O28 Cr3 O3 92.2(2) . . ?
O6 Cr4 O46 90.5(2) . . ?
O6 Cr4 O5 92.3(2) . . ?
O46 Cr4 O5 96.8(2) . . ?
O6 Cr4 O44 176.7(2) . . ?
O46 Cr4 O44 90.0(2) . . ?
O5 Cr4 O44 90.8(2) . . ?
O6 Cr4 O49 91.8(2) . . ?
O46 Cr4 O49 86.8(2) . . ?
O5 Cr4 O49 174.5(2) . . ?
O44 Cr4 O49 85.0(2) . . ?
O6 Cr4 O47 93.2(2) . . ?
O46 Cr4 O47 173.8(2) . . ?
O5 Cr4 O47 88.1(2) . . ?
O44 Cr4 O47 86.0(2) . . ?
O49 Cr4 O47 88.0(2) . . ?
O6 Cr5 O53 91.7(2) . . ?
O6 Cr5 O50 92.0(2) . . ?
O53 Cr5 O50 87.5(2) . . ?
O6 Cr5 O48 92.2(2) . . ?
O53 Cr5 O48 175.4(2) . . ?
O50 Cr5 O48 89.9(2) . . ?
O6 Cr5 O7 92.0(2) . . ?
O53 Cr5 O7 94.1(2) . . ?
O50 Cr5 O7 175.7(2) . . ?
O48 Cr5 O7 88.2(2) . . ?
O6 Cr5 O51 175.5(2) . . ?
O53 Cr5 O51 91.0(3) . . ?
O50 Cr5 O51 84.5(2) . . ?
O48 Cr5 O51 85.0(3) . . ?
O7 Cr5 O51 91.5(2) . . ?
O57 Cr6 O8 95.6(2) . . ?
O57 Cr6 O55 95.1(3) . . ?
O8 Cr6 O55 93.5(2) . . ?
O57 Cr6 O54 85.8(3) . . ?
O8 Cr6 O54 91.0(2) . . ?
O55 Cr6 O54 175.3(2) . . ?
O57 Cr6 O52 85.0(2) . . ?
O8 Cr6 O52 179.3(3) . . ?
O55 Cr6 O52 86.2(3) . . ?
O54 Cr6 O52 89.3(3) . . ?
O57 Cr6 O7 178.0(2) . . ?
O8 Cr6 O7 85.75(19) . . ?
O55 Cr6 O7 86.3(2) . . ?
O54 Cr6 O7 92.7(2) . . ?
O52 Cr6 O7 93.6(2) . . ?
N9 C17 N10 125.9(7) . . ?
N9 C17 C18 119.2(7) . . ?
N10 C17 C18 114.9(6) . . ?
N11 C18 N12 126.4(7) . . ?
N11 C18 C17 115.6(6) . . ?
N12 C18 C17 118.0(7) . . ?
N11 C19 C20 121.0(8) . . ?
N11 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 119.1(8) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N12 C21 C20 120.4(8) . . ?
N12 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N10 C22 C23 120.5(8) . . ?
N10 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.6(8) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N9 C24 C23 121.9(7) . . ?
N9 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N13 C25 N14 125.8(6) . . ?
N13 C25 C26 117.7(6) . . ?
N14 C25 C26 116.5(6) . . ?
N15 C26 N16 126.0(6) . . ?
N15 C26 C25 118.2(6) . . ?
N16 C26 C25 115.8(6) . . ?
N15 C27 C28 120.2(7) . . ?
N15 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 117.9(8) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
N16 C29 C28 122.5(7) . . ?
N16 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
N14 C30 C31 121.8(7) . . ?
N14 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 117.0(7) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
N13 C32 C31 122.3(7) . . ?
N13 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
O65 C153 O66 121.8(8) . . ?
O65 C153 C154 122.1(8) . . ?
O66 C153 C154 116.1(8) . . ?
C153 C154 C156 112.6(8) . . ?
C153 C154 C155 109.5(8) . . ?
C156 C154 C155 111.6(9) . . ?
C153 C154 C157 105.5(8) . . ?
C156 C154 C157 109.4(8) . . ?
C155 C154 C157 107.9(9) . . ?
C154 C155 H15J 109.5 . . ?
C154 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C154 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C154 C156 H15M 109.5 . . ?
C154 C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C154 C156 H15O 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C154 C157 H15P 109.5 . . ?
C154 C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
C154 C157 H15R 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
O67 C158 O68 126.6(7) . . ?
O67 C158 C159 118.3(8) . . ?
O68 C158 C159 115.2(8) . . ?
C160 C159 C161 113.7(10) . . ?
C160 C159 C158 106.6(8) . . ?
C161 C159 C158 110.9(8) . . ?
C160 C159 C162 107.3(11) . . ?
C161 C159 C162 107.4(10) . . ?
C158 C159 C162 110.9(8) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C159 C161 H16D 109.5 . . ?
C159 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C159 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C159 C162 H16G 109.5 . . ?
C159 C162 H16H 109.5 . . ?
H16G C162 H16H 109.5 . . ?
C159 C162 H16I 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
O69 C163 O70 126.5(8) . . ?
O69 C163 C164 117.6(8) . . ?
O70 C163 C164 115.8(8) . . ?
C167 C164 C166 109.7(10) . . ?
C167 C164 C165 109.3(9) . . ?
C166 C164 C165 111.9(9) . . ?
C167 C164 C163 111.2(8) . . ?
C166 C164 C163 105.3(8) . . ?
C165 C164 C163 109.4(8) . . ?
C164 C165 H16J 109.5 . . ?
C164 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C164 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C164 C166 H16M 109.5 . . ?
C164 C166 H16N 109.5 . . ?
H16M C166 H16N 109.5 . . ?
C164 C166 H16O 109.5 . . ?
H16M C166 H16O 109.5 . . ?
H16N C166 H16O 109.5 . . ?
C164 C167 H16P 109.5 . . ?
C164 C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
C164 C167 H16R 109.5 . . ?
H16P C167 H16R 109.5 . . ?
H16Q C167 H16R 109.5 . . ?
O71 C168 O72 125.4(7) . . ?
O71 C168 C169 118.3(7) . . ?
O72 C168 C169 116.1(7) . . ?
C171 C169 C172 110.9(10) . . ?
C171 C169 C168 106.5(8) . . ?
C172 C169 C168 111.3(8) . . ?
C171 C169 C170 110.0(10) . . ?
C172 C169 C170 109.1(10) . . ?
C168 C169 C170 109.1(7) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
O73 C173 O74 126.1(7) . . ?
O73 C173 C174 117.4(7) . . ?
O74 C173 C174 116.5(7) . . ?
C177 C174 C176 114.3(10) . . ?
C177 C174 C175 105.0(10) . . ?
C176 C174 C175 107.1(10) . . ?
C177 C174 C173 109.9(8) . . ?
C176 C174 C173 112.8(8) . . ?
C175 C174 C173 107.1(8) . . ?
C174 C175 H17J 109.5 . . ?
C174 C175 H17K 109.5 . . ?
H17J C175 H17K 109.5 . . ?
C174 C175 H17L 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C174 C176 H17M 109.5 . . ?
C174 C176 H17N 109.5 . . ?
H17M C176 H17N 109.5 . . ?
C174 C176 H17O 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
C174 C177 H17P 109.5 . . ?
C174 C177 H17Q 109.5 . . ?
H17P C177 H17Q 109.5 . . ?
C174 C177 H17R 109.5 . . ?
H17P C177 H17R 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
O76 C178 O75 126.4(7) . . ?
O76 C178 C179 116.9(7) . . ?
O75 C178 C179 116.7(7) . . ?
C181 C179 C182 111.3(9) . . ?
C181 C179 C180 107.5(9) . . ?
C182 C179 C180 110.9(8) . . ?
C181 C179 C178 107.9(7) . . ?
C182 C179 C178 111.8(7) . . ?
C180 C179 C178 107.1(7) . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C179 C181 H18D 109.5 . . ?
C179 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C179 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C179 C182 H18G 109.5 . . ?
C179 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C179 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
O78 C183 O77 126.3(7) . . ?
O78 C183 C184 119.4(6) . . ?
O77 C183 C184 114.1(6) . . ?
C186 C184 C187 110.4(6) . . ?
C186 C184 C185 110.1(6) . . ?
C187 C184 C185 109.5(6) . . ?
C186 C184 C183 110.0(6) . . ?
C187 C184 C183 108.1(6) . . ?
C185 C184 C183 108.6(6) . . ?
C184 C185 H18J 109.5 . . ?
C184 C185 H18K 109.5 . . ?
H18J C185 H18K 109.5 . . ?
C184 C185 H18L 109.5 . . ?
H18J C185 H18L 109.5 . . ?
H18K C185 H18L 109.5 . . ?
C184 C186 H18M 109.5 . . ?
C184 C186 H18N 109.5 . . ?
H18M C186 H18N 109.5 . . ?
C184 C186 H18O 109.5 . . ?
H18M C186 H18O 109.5 . . ?
H18N C186 H18O 109.5 . . ?
C184 C187 H18P 109.5 . . ?
C184 C187 H18Q 109.5 . . ?
H18P C187 H18Q 109.5 . . ?
C184 C187 H18R 109.5 . . ?
H18P C187 H18R 109.5 . . ?
H18Q C187 H18R 109.5 . . ?
O80 C188 O79 124.8(7) . . ?
O80 C188 C189 120.9(8) . . ?
O79 C188 C189 114.2(7) . . ?
C188 C189 C190 110.7(8) . . ?
C188 C189 C192 108.2(8) . . ?
C190 C189 C192 110.0(9) . . ?
C188 C189 C191 110.3(8) . . ?
C190 C189 C191 107.3(9) . . ?
C192 C189 C191 110.3(9) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C189 C192 H19G 109.5 . . ?
C189 C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?
C189 C192 H19I 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
O82 C193 O81 125.3(8) . . ?
O82 C193 C394 118.3(8) . . ?
O81 C193 C394 115.7(8) . . ?
O82 C193 C194 121.3(7) . . ?
O81 C193 C194 112.7(6) . . ?
C196 C194 C195 109.3(7) . . ?
C196 C194 C197 109.7(7) . . ?
C195 C194 C197 108.6(8) . . ?
C196 C194 C193 110.0(7) . . ?
C195 C194 C193 109.8(7) . . ?
C197 C194 C193 109.4(7) . . ?
C194 C195 H19J 109.5 . . ?
C194 C195 H19K 109.5 . . ?
H19J C195 H19K 109.5 . . ?
C194 C195 H19L 109.5 . . ?
H19J C195 H19L 109.5 . . ?
H19K C195 H19L 109.5 . . ?
C194 C196 H19M 109.5 . . ?
C194 C196 H19N 109.5 . . ?
H19M C196 H19N 109.5 . . ?
C194 C196 H19O 109.5 . . ?
H19M C196 H19O 109.5 . . ?
H19N C196 H19O 109.5 . . ?
C194 C197 H19P 109.5 . . ?
C194 C197 H19Q 109.5 . . ?
H19P C197 H19Q 109.5 . . ?
C194 C197 H19R 109.5 . . ?
H19P C197 H19R 109.5 . . ?
H19Q C197 H19R 109.5 . . ?
C396 C394 C395 109.5(8) . . ?
C396 C394 C397 109.4(8) . . ?
C395 C394 C397 109.0(8) . . ?
C396 C394 C193 110.1(8) . . ?
C395 C394 C193 109.2(8) . . ?
C397 C394 C193 109.5(8) . . ?
C394 C395 H39A 109.5 . . ?
C394 C395 H39B 109.5 . . ?
H39A C395 H39B 109.5 . . ?
C394 C395 H39C 109.5 . . ?
H39A C395 H39C 109.5 . . ?
H39B C395 H39C 109.5 . . ?
C394 C396 H39D 109.5 . . ?
C394 C396 H39E 109.5 . . ?
H39D C396 H39E 109.5 . . ?
C394 C396 H39F 109.5 . . ?
H39D C396 H39F 109.5 . . ?
H39E C396 H39F 109.5 . . ?
C394 C397 H39G 109.5 . . ?
C394 C397 H39H 109.5 . . ?
H39G C397 H39H 109.5 . . ?
C394 C397 H39I 109.5 . . ?
H39G C397 H39I 109.5 . . ?
H39H C397 H39I 109.5 . . ?
O83 C198 O84 125.9(7) . . ?
O83 C198 C199 116.6(7) . . ?
O84 C198 C199 117.4(7) . . ?
C201 C199 C198 109.7(8) . . ?
C201 C199 C200 108.5(8) . . ?
C198 C199 C200 109.5(7) . . ?
C201 C199 C202 109.1(8) . . ?
C198 C199 C202 110.1(7) . . ?
C200 C199 C202 109.9(8) . . ?
C199 C200 H20A 109.5 . . ?
C199 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C199 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C199 C201 H20D 109.5 . . ?
C199 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C199 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C199 C202 H20G 109.5 . . ?
C199 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C199 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
O86 C203 O85 119.2(7) . . ?
O86 C203 C204 120.9(8) . . ?
O85 C203 C204 119.9(8) . . ?
O86 C203 Ni8 60.5(4) . . ?
O85 C203 Ni8 59.4(4) . . ?
C204 C203 Ni8 169.9(6) . . ?
C203 C204 C205 109.9(8) . . ?
C203 C204 C207 109.8(8) . . ?
C205 C204 C207 110.9(9) . . ?
C203 C204 C206 105.4(8) . . ?
C205 C204 C206 109.3(8) . . ?
C207 C204 C206 111.4(9) . . ?
C204 C205 H20J 109.5 . . ?
C204 C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
C204 C205 H20L 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C204 C206 H20M 109.5 . . ?
C204 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C204 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C204 C207 H20P 109.5 . . ?
C204 C207 H20Q 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
C204 C207 H20R 109.5 . . ?
H20P C207 H20R 109.5 . . ?
H20Q C207 H20R 109.5 . . ?
O88 C208 O87 124.4(8) . . ?
O88 C208 C209 116.9(8) . . ?
O87 C208 C209 118.6(8) . . ?
C211 C209 C212 112.4(9) . . ?
C211 C209 C210 105.5(9) . . ?
C212 C209 C210 110.7(10) . . ?
C211 C209 C208 111.0(8) . . ?
C212 C209 C208 111.8(8) . . ?
C210 C209 C208 105.1(8) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C209 C212 H21G 109.5 . . ?
C209 C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
C209 C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
O89 C213 O90 121.9(7) . . ?
O89 C213 C214 121.7(7) . . ?
O90 C213 C214 116.4(7) . . ?
C217 C214 C213 111.9(7) . . ?
C217 C214 C216 109.1(8) . . ?
C213 C214 C216 107.9(7) . . ?
C217 C214 C215 111.6(8) . . ?
C213 C214 C215 107.3(7) . . ?
C216 C214 C215 109.0(9) . . ?
C214 C215 H21J 109.5 . . ?
C214 C215 H21K 109.5 . . ?
H21J C215 H21K 109.5 . . ?
C214 C215 H21L 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C214 C216 H21M 109.5 . . ?
C214 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C214 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C214 C217 H21P 109.5 . . ?
C214 C217 H21Q 109.5 . . ?
H21P C217 H21Q 109.5 . . ?
C214 C217 H21R 109.5 . . ?
H21P C217 H21R 109.5 . . ?
H21Q C217 H21R 109.5 . . ?
O92 C218 O91 124.8(7) . . ?
O92 C218 C219 118.1(6) . . ?
O91 C218 C219 117.0(6) . . ?
C222 C219 C221 109.5(7) . . ?
C222 C219 C218 109.5(6) . . ?
C221 C219 C218 110.4(7) . . ?
C222 C219 C220 110.9(8) . . ?
C221 C219 C220 110.3(7) . . ?
C218 C219 C220 106.1(6) . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C219 C221 H22D 109.5 . . ?
C219 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C219 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C219 C222 H22G 109.5 . . ?
C219 C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C219 C222 H22I 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
O93 C223 O94 124.6(7) . . ?
O93 C223 C224 119.3(7) . . ?
O94 C223 C224 116.1(7) . . ?
C225 C224 C227 109.5(8) . . ?
C225 C224 C223 112.2(7) . . ?
C227 C224 C223 104.8(7) . . ?
C225 C224 C226 110.1(8) . . ?
C227 C224 C226 109.4(8) . . ?
C223 C224 C226 110.7(7) . . ?
C224 C225 H22J 109.5 . . ?
C224 C225 H22K 109.5 . . ?
H22J C225 H22K 109.5 . . ?
C224 C225 H22L 109.5 . . ?
H22J C225 H22L 109.5 . . ?
H22K C225 H22L 109.5 . . ?
C224 C226 H22M 109.5 . . ?
C224 C226 H22N 109.5 . . ?
H22M C226 H22N 109.5 . . ?
C224 C226 H22O 109.5 . . ?
H22M C226 H22O 109.5 . . ?
H22N C226 H22O 109.5 . . ?
C224 C227 H22P 109.5 . . ?
C224 C227 H22Q 109.5 . . ?
H22P C227 H22Q 109.5 . . ?
C224 C227 H22R 109.5 . . ?
H22P C227 H22R 109.5 . . ?
H22Q C227 H22R 109.5 . . ?
O95 C228 O96 126.6(7) . . ?
O95 C228 C229 116.7(7) . . ?
O96 C228 C229 116.5(7) . . ?
C231 C229 C232 110.4(9) . . ?
C231 C229 C230 107.8(9) . . ?
C232 C229 C230 110.2(9) . . ?
C231 C229 C228 111.9(7) . . ?
C232 C229 C228 110.2(8) . . ?
C230 C229 C228 106.2(8) . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C229 C231 H23D 109.5 . . ?
C229 C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
C229 C231 H23F 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C229 C232 H23G 109.5 . . ?
C229 C232 H23H 109.5 . . ?
H23G C232 H23H 109.5 . . ?
C229 C232 H23I 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
O97 C233 O98 126.3(7) . . ?
O97 C233 C234 116.5(7) . . ?
O98 C233 C234 117.2(7) . . ?
C235 C234 C236 113.7(9) . . ?
C235 C234 C237 108.6(9) . . ?
C236 C234 C237 107.7(9) . . ?
C235 C234 C233 111.1(7) . . ?
C236 C234 C233 108.1(8) . . ?
C237 C234 C233 107.4(8) . . ?
C234 C235 H23J 109.5 . . ?
C234 C235 H23K 109.5 . . ?
H23J C235 H23K 109.5 . . ?
C234 C235 H23L 109.5 . . ?
H23J C235 H23L 109.5 . . ?
H23K C235 H23L 109.5 . . ?
C234 C236 H23M 109.5 . . ?
C234 C236 H23N 109.5 . . ?
H23M C236 H23N 109.5 . . ?
C234 C236 H23O 109.5 . . ?
H23M C236 H23O 109.5 . . ?
H23N C236 H23O 109.5 . . ?
C234 C237 H23P 109.5 . . ?
C234 C237 H23Q 109.5 . . ?
H23P C237 H23Q 109.5 . . ?
C234 C237 H23R 109.5 . . ?
H23P C237 H23R 109.5 . . ?
H23Q C237 H23R 109.5 . . ?
O99 C238 O100 125.2(8) . . ?
O99 C238 C239 117.1(8) . . ?
O100 C238 C239 117.5(7) . . ?
C241 C239 C240 111.1(10) . . ?
C241 C239 C242 112.0(10) . . ?
C240 C239 C242 110.2(9) . . ?
C241 C239 C238 109.9(8) . . ?
C240 C239 C238 110.2(8) . . ?
C242 C239 C238 103.2(8) . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C239 C241 H24D 109.5 . . ?
C239 C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?
C239 C241 H24F 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C239 C242 H24G 109.5 . . ?
C239 C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C239 C242 H24I 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
O101 C243 O102 125.5(8) . . ?
O101 C243 C244 118.6(6) . . ?
O102 C243 C244 115.9(6) . . ?
C246 C244 C243 110.8(6) . . ?
C447 C244 C243 109.9(7) . . ?
C246 C244 C247 110.4(7) . . ?
C243 C244 C247 108.7(7) . . ?
C447 C244 C445 110.1(7) . . ?
C243 C244 C445 109.0(7) . . ?
C447 C244 C446 110.0(7) . . ?
C243 C244 C446 108.7(7) . . ?
C445 C244 C446 109.2(7) . . ?
C246 C244 C245 109.6(7) . . ?
C243 C244 C245 108.5(6) . . ?
C247 C244 C245 108.7(7) . . ?
C244 C245 H24J 109.5 . . ?
C244 C245 H24K 109.5 . . ?
H24J C245 H24K 109.5 . . ?
C244 C245 H24L 109.5 . . ?
H24J C245 H24L 109.5 . . ?
H24K C245 H24L 109.5 . . ?
C244 C246 H24M 109.5 . . ?
C244 C246 H24N 109.5 . . ?
H24M C246 H24N 109.5 . . ?
C244 C246 H24O 109.5 . . ?
H24M C246 H24O 109.5 . . ?
H24N C246 H24O 109.5 . . ?
C244 C247 H24P 109.5 . . ?
C244 C247 H24Q 109.5 . . ?
H24P C247 H24Q 109.5 . . ?
C244 C247 H24R 109.5 . . ?
H24P C247 H24R 109.5 . . ?
H24Q C247 H24R 109.5 . . ?
C244 C445 H44A 109.5 . . ?
C244 C445 H44B 109.5 . . ?
H44A C445 H44B 109.5 . . ?
C244 C445 H44C 109.5 . . ?
H44A C445 H44C 109.5 . . ?
H44B C445 H44C 109.5 . . ?
C244 C446 H44D 109.5 . . ?
C244 C446 H44E 109.5 . . ?
H44D C446 H44E 109.5 . . ?
C244 C446 H44F 109.5 . . ?
H44D C446 H44F 109.5 . . ?
H44E C446 H44F 109.5 . . ?
C244 C447 H44G 109.5 . . ?
C244 C447 H44H 109.5 . . ?
H44G C447 H44H 109.5 . . ?
C244 C447 H44I 109.5 . . ?
H44G C447 H44I 109.5 . . ?
H44H C447 H44I 109.5 . . ?
O104 C248 O103 126.1(8) . . ?
O104 C248 C249 117.6(6) . . ?
O103 C248 C249 115.9(7) . . ?
C251 C249 C252 110.7(6) . . ?
C251 C249 C250 108.9(6) . . ?
C252 C249 C250 109.4(6) . . ?
C251 C249 C248 109.4(6) . . ?
C252 C249 C248 110.1(6) . . ?
C250 C249 C248 108.3(6) . . ?
C249 C250 H25A 109.5 . . ?
C249 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
C249 C250 H25C 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C249 C251 H25D 109.5 . . ?
C249 C251 H25E 109.5 . . ?
H25D C251 H25E 109.5 . . ?
C249 C251 H25F 109.5 . . ?
H25D C251 H25F 109.5 . . ?
H25E C251 H25F 109.5 . . ?
C249 C252 H25G 109.5 . . ?
C249 C252 H25H 109.5 . . ?
H25G C252 H25H 109.5 . . ?
C249 C252 H25I 109.5 . . ?
H25G C252 H25I 109.5 . . ?
H25H C252 H25I 109.5 . . ?
O106 C253 O105 123.8(8) . . ?
O106 C253 C454 126.1(10) . . ?
O105 C253 C454 107.9(10) . . ?
O106 C253 C254 117.9(7) . . ?
O105 C253 C254 118.3(7) . . ?
C256 C254 C255 110.3(7) . . ?
C256 C254 C257 110.5(7) . . ?
C255 C254 C257 109.7(7) . . ?
C256 C254 C253 109.9(7) . . ?
C255 C254 C253 107.7(7) . . ?
C257 C254 C253 108.7(7) . . ?
C254 C255 H25J 109.5 . . ?
C254 C255 H25K 109.5 . . ?
H25J C255 H25K 109.5 . . ?
C254 C255 H25L 109.5 . . ?
H25J C255 H25L 109.5 . . ?
H25K C255 H25L 109.5 . . ?
C254 C256 H25M 109.5 . . ?
C254 C256 H25N 109.5 . . ?
H25M C256 H25N 109.5 . . ?
C254 C256 H25O 109.5 . . ?
H25M C256 H25O 109.5 . . ?
H25N C256 H25O 109.5 . . ?
C254 C257 H25P 109.5 . . ?
C254 C257 H25Q 109.5 . . ?
H25P C257 H25Q 109.5 . . ?
C254 C257 H25R 109.5 . . ?
H25P C257 H25R 109.5 . . ?
H25Q C257 H25R 109.5 . . ?
C253 C454 C455 109.8(9) . . ?
C253 C454 C456 109.3(9) . . ?
C455 C454 C456 109.4(9) . . ?
C253 C454 C457 109.6(9) . . ?
C455 C454 C457 109.4(9) . . ?
C456 C454 C457 109.3(9) . . ?
C454 C455 H45D 109.5 . . ?
C454 C455 H45E 109.5 . . ?
H45D C455 H45E 109.5 . . ?
C454 C455 H45F 109.5 . . ?
H45D C455 H45F 109.5 . . ?
H45E C455 H45F 109.5 . . ?
C454 C456 H45G 109.5 . . ?
C454 C456 H45H 109.5 . . ?
H45G C456 H45H 109.5 . . ?
C454 C456 H45I 109.5 . . ?
H45G C456 H45I 109.5 . . ?
H45H C456 H45I 109.5 . . ?
C454 C457 H45J 109.5 . . ?
C454 C457 H45K 109.5 . . ?
H45J C457 H45K 109.5 . . ?
C454 C457 H45L 109.5 . . ?
H45J C457 H45L 109.5 . . ?
H45K C457 H45L 109.5 . . ?
O107 C258 O108 125.6(7) . . ?
O107 C258 C259 116.6(7) . . ?
O108 C258 C259 117.5(6) . . ?
C262 C259 C261 112.2(8) . . ?
C262 C259 C260 106.6(8) . . ?
C261 C259 C260 107.6(8) . . ?
C262 C259 C258 111.4(7) . . ?
C261 C259 C258 110.3(7) . . ?
C260 C259 C258 108.5(7) . . ?
C259 C260 H26A 109.5 . . ?
C259 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
C259 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C259 C261 H26D 109.5 . . ?
C259 C261 H26E 109.5 . . ?
H26D C261 H26E 109.5 . . ?
C259 C261 H26F 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C259 C262 H26G 109.5 . . ?
C259 C262 H26H 109.5 . . ?
H26G C262 H26H 109.5 . . ?
C259 C262 H26I 109.5 . . ?
H26G C262 H26I 109.5 . . ?
H26H C262 H26I 109.5 . . ?
O109 C263 O110 119.3(7) . . ?
O109 C263 C264 121.6(6) . . ?
O110 C263 C264 118.8(6) . . ?
O109 C263 Ni11 60.4(4) . . ?
O110 C263 Ni11 59.5(4) . . ?
C264 C263 Ni11 176.7(5) . . ?
C265 C264 C263 109.8(6) . . ?
C265 C264 C266 110.9(6) . . ?
C263 C264 C266 108.9(5) . . ?
C265 C264 C267 110.2(6) . . ?
C263 C264 C267 107.0(6) . . ?
C266 C264 C267 110.1(6) . . ?
C264 C265 H26J 109.5 . . ?
C264 C265 H26K 109.5 . . ?
H26J C265 H26K 109.5 . . ?
C264 C265 H26L 109.5 . . ?
H26J C265 H26L 109.5 . . ?
H26K C265 H26L 109.5 . . ?
C264 C266 H26M 109.5 . . ?
C264 C266 H26N 109.5 . . ?
H26M C266 H26N 109.5 . . ?
C264 C266 H26O 109.5 . . ?
H26M C266 H26O 109.5 . . ?
H26N C266 H26O 109.5 . . ?
C264 C267 H26P 109.5 . . ?
C264 C267 H26Q 109.5 . . ?
H26P C267 H26Q 109.5 . . ?
C264 C267 H26R 109.5 . . ?
H26P C267 H26R 109.5 . . ?
H26Q C267 H26R 109.5 . . ?
O112 C268 O111 123.7(7) . . ?
O112 C268 C269 116.4(6) . . ?
O111 C268 C269 119.9(6) . . ?
C268 C269 C271 111.4(6) . . ?
C268 C269 C272 109.2(6) . . ?
C271 C269 C272 109.4(6) . . ?
C268 C269 C270 109.6(6) . . ?
C271 C269 C270 108.8(6) . . ?
C272 C269 C270 108.3(6) . . ?
C269 C270 H27A 109.5 . . ?
C269 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C269 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
C269 C271 H27D 109.5 . . ?
C269 C271 H27E 109.5 . . ?
H27D C271 H27E 109.5 . . ?
C269 C271 H27F 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
C269 C272 H27G 109.5 . . ?
C269 C272 H27H 109.5 . . ?
H27G C272 H27H 109.5 . . ?
C269 C272 H27I 109.5 . . ?
H27G C272 H27I 109.5 . . ?
H27H C272 H27I 109.5 . . ?
Cr7 O9 Ni7 115.7(3) . . ?
Cr7 O9 H9B 108.4 . . ?
Ni7 O9 H9B 108.5 . . ?
Cr8 O10 Cr7 122.3(2) . . ?
Cr8 O10 H10S 106.5 . . ?
Cr7 O10 H10S 106.6 . . ?
Cr8 O11 Cr9 118.5(3) . . ?
Cr8 O11 Ni8 131.3(2) . . ?
Cr9 O11 Ni8 94.49(19) . . ?
Cr8 O11 H11S 103.0 . . ?
Cr9 O11 H11S 103.0 . . ?
Ni8 O11 H11S 103.0 . . ?
Cr9 O12 Ni9 113.7(2) . . ?
Cr9 O12 Ni8 103.0(2) . . ?
Ni9 O12 Ni8 117.9(2) . . ?
Cr9 O12 H12S 107.2 . . ?
Ni9 O12 H12S 107.2 . . ?
Ni8 O12 H12S 107.2 . . ?
Cr10 O13 Ni10 114.5(2) . . ?
Cr10 O13 H13S 108.4 . . ?
Ni10 O13 H13S 108.4 . . ?
Cr11 O14 Cr10 123.3(2) . . ?
Cr11 O14 H14S 106.4 . . ?
Cr10 O14 H14S 106.4 . . ?
Cr11 O15 Cr12 118.9(2) . . ?
Cr11 O15 Ni11 128.1(2) . . ?
Cr12 O15 Ni11 94.99(19) . . ?
Cr11 O15 H15S 104.0 . . ?
Cr12 O15 H15S 104.0 . . ?
Ni11 O15 H15S 104.0 . . ?
Cr12 O16 Ni12 114.4(2) . . ?
Cr12 O16 Ni11 102.2(2) . . ?
Ni12 O16 Ni11 117.6(2) . . ?
Cr12 O16 H16S 107.4 . . ?
Ni12 O16 H16S 107.3 . . ?
Ni11 O16 H16S 107.4 . . ?
C153 O65 Ni7 125.3(6) . . ?
C153 O66 H66 109.5 . . ?
C158 O67 Ni7 128.8(6) . . ?
C158 O68 Cr7 138.3(5) . . ?
C163 O69 Ni7 129.7(6) . . ?
C163 O70 Cr7 133.2(6) . . ?
C168 O71 Cr7 136.2(5) . . ?
C168 O72 Cr8 124.4(5) . . ?
C173 O73 Cr7 128.1(5) . . ?
C173 O74 Cr8 134.9(5) . . ?
C178 O75 Cr8 131.0(5) . . ?
C178 O76 Cr9 135.0(5) . . ?
C183 O77 Cr8 136.3(5) . . ?
C183 O78 Cr9 130.7(5) . . ?
C188 O79 Cr9 139.2(5) . . ?
C188 O80 Ni9 126.9(5) . . ?
C193 O81 Cr9 131.6(5) . . ?
C193 O82 Ni9 131.1(5) . . ?
C198 O83 Ni9 141.2(5) . . ?
C198 O84 Ni8 124.4(5) . . ?
C203 O85 Ni8 88.9(5) . . ?
C203 O86 Ni8 87.8(5) . . ?
C208 O87 Ni8 120.7(5) . . ?
C213 O89 Ni10 121.7(5) . . ?
C213 O90 H90 109.5 . . ?
C218 O91 Ni10 129.1(5) . . ?
C218 O92 Cr10 138.5(5) . . ?
C223 O93 Ni10 129.9(5) . . ?
C223 O94 Cr10 135.3(5) . . ?
C228 O95 Cr10 135.7(5) . . ?
C228 O96 Cr11 127.7(5) . . ?
C233 O97 Cr10 129.5(5) . . ?
C233 O98 Cr11 135.4(5) . . ?
C238 O99 Cr11 131.6(5) . . ?
C238 O100 Cr12 136.1(5) . . ?
C243 O101 Cr11 138.2(5) . . ?
C243 O102 Cr12 130.7(5) . . ?
C248 O103 Cr12 136.0(6) . . ?
C248 O104 Ni12 131.0(5) . . ?
C253 O105 Cr12 137.7(6) . . ?
C253 O106 Ni12 132.1(5) . . ?
C258 O107 Ni12 142.8(5) . . ?
C258 O108 Ni11 124.5(5) . . ?
C263 O109 Ni11 88.5(5) . . ?
C263 O110 Ni11 89.0(5) . . ?
C268 O111 Ni11 121.9(5) . . ?
O67 Ni7 O69 90.2(2) . . ?
O67 Ni7 O9 92.4(2) . . ?
O69 Ni7 O9 99.7(2) . . ?
O67 Ni7 N10 169.9(3) . . ?
O69 Ni7 N10 91.4(2) . . ?
O9 Ni7 N10 97.1(2) . . ?
O67 Ni7 N12 90.6(2) . . ?
O69 Ni7 N12 90.8(2) . . ?
O9 Ni7 N12 169.1(2) . . ?
N10 Ni7 N12 79.5(2) . . ?
O67 Ni7 O65 88.7(2) . . ?
O69 Ni7 O65 171.8(2) . . ?
O9 Ni7 O65 88.4(2) . . ?
N10 Ni7 O65 88.4(2) . . ?
N12 Ni7 O65 81.1(2) . . ?
O87 Ni8 O84 90.9(2) . . ?
O87 Ni8 O12 97.6(2) . . ?
O84 Ni8 O12 97.8(2) . . ?
O87 Ni8 O85 158.2(2) . . ?
O84 Ni8 O85 90.6(2) . . ?
O12 Ni8 O85 103.8(2) . . ?
O87 Ni8 O86 95.2(2) . . ?
O84 Ni8 O86 89.7(2) . . ?
O12 Ni8 O86 165.0(2) . . ?
O85 Ni8 O86 63.1(2) . . ?
O87 Ni8 O11 96.7(2) . . ?
O84 Ni8 O11 171.2(2) . . ?
O12 Ni8 O11 76.98(18) . . ?
O85 Ni8 O11 83.9(2) . . ?
O86 Ni8 O11 93.84(19) . . ?
O87 Ni8 C203 126.8(3) . . ?
O84 Ni8 C203 87.0(2) . . ?
O12 Ni8 C203 135.4(3) . . ?
O85 Ni8 C203 31.7(2) . . ?
O86 Ni8 C203 31.6(2) . . ?
O11 Ni8 C203 91.8(2) . . ?
O12 Ni9 O80 96.4(2) . . ?
O12 Ni9 O83 93.7(2) . . ?
O80 Ni9 O83 93.8(2) . . ?
O12 Ni9 O82 98.6(2) . . ?
O80 Ni9 O82 89.1(2) . . ?
O83 Ni9 O82 167.0(2) . . ?
O12 Ni9 N15 171.5(2) . . ?
O80 Ni9 N15 89.4(2) . . ?
O83 Ni9 N15 79.7(2) . . ?
O82 Ni9 N15 87.7(2) . . ?
O12 Ni9 N13 95.9(2) . . ?
O80 Ni9 N13 167.0(2) . . ?
O83 Ni9 N13 89.7(2) . . ?
O82 Ni9 N13 84.8(2) . . ?
N15 Ni9 N13 78.8(2) . . ?
O91 Ni10 O93 91.5(2) . . ?
O91 Ni10 O13 92.2(2) . . ?
O93 Ni10 O13 101.5(2) . . ?
O91 Ni10 N14 171.0(2) . . ?
O93 Ni10 N14 90.2(2) . . ?
O13 Ni10 N14 96.1(2) . . ?
O91 Ni10 N16 91.8(2) . . ?
O93 Ni10 N16 91.1(2) . . ?
O13 Ni10 N16 166.7(2) . . ?
N14 Ni10 N16 79.4(2) . . ?
O91 Ni10 O89 87.2(2) . . ?
O93 Ni10 O89 170.0(2) . . ?
O13 Ni10 O89 88.52(19) . . ?
N14 Ni10 O89 89.6(2) . . ?
N16 Ni10 O89 79.0(2) . . ?
O111 Ni11 O108 90.5(2) . . ?
O111 Ni11 O16 98.5(2) . . ?
O108 Ni11 O16 98.6(2) . . ?
O111 Ni11 O110 93.1(2) . . ?
O108 Ni11 O110 90.4(2) . . ?
O16 Ni11 O110 165.2(2) . . ?
O111 Ni11 O109 155.4(2) . . ?
O108 Ni11 O109 88.3(2) . . ?
O16 Ni11 O109 106.0(2) . . ?
O110 Ni11 O109 62.4(2) . . ?
O111 Ni11 O15 97.68(19) . . ?
O108 Ni11 O15 171.06(19) . . ?
O16 Ni11 O15 76.64(18) . . ?
O110 Ni11 O15 92.75(19) . . ?
O109 Ni11 O15 85.8(2) . . ?
O111 Ni11 C263 124.3(2) . . ?
O108 Ni11 C263 86.6(2) . . ?
O16 Ni11 C263 136.9(2) . . ?
O110 Ni11 C263 31.5(2) . . ?
O109 Ni11 C263 31.1(2) . . ?
O15 Ni11 C263 91.8(2) . . ?
O107 Ni12 O106 91.8(3) . . ?
O107 Ni12 O104 166.8(2) . . ?
O106 Ni12 O104 92.3(3) . . ?
O107 Ni12 O16 95.0(2) . . ?
O106 Ni12 O16 95.5(2) . . ?
O104 Ni12 O16 97.1(2) . . ?
O107 Ni12 N3 80.5(2) . . ?
O106 Ni12 N3 88.3(2) . . ?
O104 Ni12 N3 87.1(2) . . ?
O16 Ni12 N3 174.2(2) . . ?
O107 Ni12 N1 90.9(3) . . ?
O106 Ni12 N1 165.4(2) . . ?
O104 Ni12 N1 82.1(2) . . ?
O16 Ni12 N1 98.5(2) . . ?
N3 Ni12 N1 78.0(2) . . ?
C17 N9 C24 116.1(7) . . ?
C17 N9 Ni6 112.5(5) . . ?
C24 N9 Ni6 131.2(5) . . ?
C22 N10 C17 116.9(7) . . ?
C22 N10 Ni7 128.8(5) . . ?
C17 N10 Ni7 114.2(5) . . ?
C18 N11 C19 116.2(7) . . ?
C18 N11 Ni6 115.1(5) . . ?
C19 N11 Ni6 128.2(5) . . ?
C21 N12 C18 116.8(7) . . ?
C21 N12 Ni7 129.9(6) . . ?
C18 N12 Ni7 112.4(5) . . ?
C25 N13 C32 116.2(6) . . ?
C25 N13 Ni9 112.2(5) . . ?
C32 N13 Ni9 131.5(5) . . ?
C30 N14 C25 116.8(6) . . ?
C30 N14 Ni10 129.1(5) . . ?
C25 N14 Ni10 114.1(4) . . ?
C26 N15 C27 118.0(6) . . ?
C26 N15 Ni9 112.3(5) . . ?
C27 N15 Ni9 128.8(5) . . ?
C26 N16 C29 115.4(6) . . ?
C26 N16 Ni10 112.9(4) . . ?
C29 N16 Ni10 130.6(5) . . ?
O10 Cr7 O9 91.4(2) . . ?
O10 Cr7 O70 90.0(2) . . ?
O9 Cr7 O70 96.7(2) . . ?
O10 Cr7 O68 177.5(2) . . ?
O9 Cr7 O68 90.9(2) . . ?
O70 Cr7 O68 90.6(3) . . ?
O10 Cr7 O73 91.3(2) . . ?
O9 Cr7 O73 175.7(2) . . ?
O70 Cr7 O73 86.6(2) . . ?
O68 Cr7 O73 86.3(2) . . ?
O10 Cr7 O71 92.6(2) . . ?
O9 Cr7 O71 88.2(2) . . ?
O70 Cr7 O71 174.4(2) . . ?
O68 Cr7 O71 86.7(2) . . ?
O73 Cr7 O71 88.3(2) . . ?
O10 Cr8 O77 90.9(2) . . ?
O10 Cr8 O72 91.8(2) . . ?
O77 Cr8 O72 176.0(2) . . ?
O10 Cr8 O11 91.0(2) . . ?
O77 Cr8 O11 93.5(2) . . ?
O72 Cr8 O11 89.3(2) . . ?
O10 Cr8 O74 92.7(2) . . ?
O77 Cr8 O74 86.5(2) . . ?
O72 Cr8 O74 90.4(2) . . ?
O11 Cr8 O74 176.2(2) . . ?
O10 Cr8 O75 176.4(2) . . ?
O77 Cr8 O75 90.7(2) . . ?
O72 Cr8 O75 86.4(2) . . ?
O11 Cr8 O75 92.1(2) . . ?
O74 Cr8 O75 84.2(2) . . ?
O12 Cr9 O79 94.0(2) . . ?
O12 Cr9 O81 95.5(2) . . ?
O79 Cr9 O81 94.5(2) . . ?
O12 Cr9 O78 89.9(2) . . ?
O79 Cr9 O78 175.7(2) . . ?
O81 Cr9 O78 86.9(2) . . ?
O12 Cr9 O76 179.3(2) . . ?
O79 Cr9 O76 86.6(2) . . ?
O81 Cr9 O76 84.9(2) . . ?
O78 Cr9 O76 89.5(2) . . ?
O12 Cr9 O11 85.5(2) . . ?
O79 Cr9 O11 86.4(2) . . ?
O81 Cr9 O11 178.6(2) . . ?
O78 Cr9 O11 92.1(2) . . ?
O76 Cr9 O11 94.1(2) . . ?
O14 Cr10 O94 89.6(2) . . ?
O14 Cr10 O13 90.4(2) . . ?
O94 Cr10 O13 95.9(2) . . ?
O14 Cr10 O97 93.0(2) . . ?
O94 Cr10 O97 86.4(2) . . ?
O13 Cr10 O97 175.9(2) . . ?
O14 Cr10 O92 178.1(2) . . ?
O94 Cr10 O92 91.9(2) . . ?
O13 Cr10 O92 90.6(2) . . ?
O97 Cr10 O92 85.9(2) . . ?
O14 Cr10 O95 91.4(2) . . ?
O94 Cr10 O95 175.1(2) . . ?
O13 Cr10 O95 88.8(2) . . ?
O97 Cr10 O95 88.8(2) . . ?
O92 Cr10 O95 87.0(2) . . ?
O14 Cr11 O99 89.9(2) . . ?
O14 Cr11 O96 91.7(2) . . ?
O99 Cr11 O96 177.2(2) . . ?
O14 Cr11 O98 92.5(2) . . ?
O99 Cr11 O98 87.2(2) . . ?
O96 Cr11 O98 90.6(2) . . ?
O14 Cr11 O15 91.8(2) . . ?
O99 Cr11 O15 92.5(2) . . ?
O96 Cr11 O15 89.7(2) . . ?
O98 Cr11 O15 175.7(2) . . ?
O14 Cr11 O101 175.6(2) . . ?
O99 Cr11 O101 91.1(2) . . ?
O96 Cr11 O101 87.1(2) . . ?
O98 Cr11 O101 83.2(2) . . ?
O15 Cr11 O101 92.4(2) . . ?
O105 Cr12 O16 92.7(2) . . ?
O105 Cr12 O103 94.2(3) . . ?
O16 Cr12 O103 96.0(2) . . ?
O105 Cr12 O100 175.2(3) . . ?
O16 Cr12 O100 92.1(2) . . ?
O103 Cr12 O100 85.3(3) . . ?
O105 Cr12 O102 85.8(3) . . ?
O16 Cr12 O102 177.9(3) . . ?
O103 Cr12 O102 85.5(3) . . ?
O100 Cr12 O102 89.4(3) . . ?
O105 Cr12 O15 86.8(2) . . ?
O16 Cr12 O15 85.06(19) . . ?
O103 Cr12 O15 178.5(2) . . ?
O100 Cr12 O15 93.6(2) . . ?
O102 Cr12 O15 93.4(2) . . ?
O1A1 C1A1 C3A1 123.5(8) . . ?
O1A1 C1A1 C2A1 122.5(8) . . ?
C3A1 C1A1 C2A1 113.9(11) . . ?
C1A1 C2A1 H2A1 109.5 . . ?
C1A1 C2A1 H2A2 109.5 . . ?
H2A1 C2A1 H2A2 109.5 . . ?
C1A1 C2A1 H2A3 109.5 . . ?
H2A1 C2A1 H2A3 109.5 . . ?
H2A2 C2A1 H2A3 109.5 . . ?
C1A1 C3A1 H3A1 109.5 . . ?
C1A1 C3A1 H3A2 109.5 . . ?
H3A1 C3A1 H3A2 109.5 . . ?
C1A1 C3A1 H3A3 109.5 . . ?
H3A1 C3A1 H3A3 109.5 . . ?
H3A2 C3A1 H3A3 109.5 . . ?
O1A2 C1A2 C2A2 123.3(9) . . ?
O1A2 C1A2 C3A2 122.6(9) . . ?
C2A2 C1A2 C3A2 113.7(11) . . ?
C1A2 C2A2 H2A4 109.5 . . ?
C1A2 C2A2 H2A5 109.5 . . ?
H2A4 C2A2 H2A5 109.5 . . ?
C1A2 C2A2 H2A6 109.5 . . ?
H2A4 C2A2 H2A6 109.5 . . ?
H2A5 C2A2 H2A6 109.5 . . ?
C1A2 C3A2 H3A4 109.5 . . ?
C1A2 C3A2 H3A5 109.5 . . ?
H3A4 C3A2 H3A5 109.5 . . ?
C1A2 C3A2 H3A6 109.5 . . ?
H3A4 C3A2 H3A6 109.5 . . ?
H3A5 C3A2 H3A6 109.5 . . ?
O1A3 C1A3 C2A3 122.9(9) . . ?
O1A3 C1A3 C3A3 122.3(9) . . ?
C2A3 C1A3 C3A3 113.6(11) . . ?
C1A3 C3A3 X3AX 109.4 . . ?
C1A3 C3A3 X3AY 108.9 . . ?
X3AX C3A3 X3AY 109.5 . . ?
C1A3 C3A3 X3AZ 110.2 . . ?
X3AX C3A3 X3AZ 109.5 . . ?
X3AY C3A3 X3AZ 109.5 . . ?
C1A3 C2A3 X2AX 109.3 . . ?
C1A3 C2A3 X2AY 109.5 . . ?
X2AX C2A3 X2AY 109.5 . . ?
C1A3 C2A3 X2AZ 109.6 . . ?
X2AX C2A3 X2AZ 109.5 . . ?
X2AY C2A3 X2AZ 109.5 . . ?
O1A4 C1A4 C2A4 123.3(9) . . ?
O1A4 C1A4 C3A4 122.9(9) . . ?
C2A4 C1A4 C3A4 113.7(11) . . ?
C1A4 C2A4 H2AX 109.5 . . ?
C1A4 C2A4 H2AY 109.5 . . ?
H2AX C2A4 H2AY 109.5 . . ?
C1A4 C2A4 H2AZ 109.5 . . ?
H2AX C2A4 H2AZ 109.5 . . ?
H2AY C2A4 H2AZ 109.5 . . ?
C1A4 C3A4 H3AX 109.5 . . ?
C1A4 C3A4 H3AY 109.5 . . ?
H3AX C3A4 H3AY 109.5 . . ?
C1A4 C3A4 H3AZ 109.5 . . ?
H3AX C3A4 H3AZ 109.5 . . ?
H3AY C3A4 H3AZ 109.5 . . ?
O1A5 C1A5 C3A5 123.2(9) . . ?
O1A5 C1A5 C2A5 123.4(9) . . ?
C3A5 C1A5 C2A5 113.3(11) . . ?
C1A5 C2A5 H2AA 109.5 . . ?
C1A5 C2A5 H2AB 109.5 . . ?
H2AA C2A5 H2AB 109.5 . . ?
C1A5 C2A5 H298 109.5 . . ?
H2AA C2A5 H298 109.5 . . ?
H2AB C2A5 H298 109.5 . . ?
C1A5 C3A5 H3AA 109.5 . . ?
C1A5 C3A5 H3AB 109.5 . . ?
H3AA C3A5 H3AB 109.5 . . ?
C1A5 C3A5 H455 109.5 . . ?
H3AA C3A5 H455 109.5 . . ?
H3AB C3A5 H455 109.5 . . ?
O1A6 C1A6 C2A6 122.9(11) . . ?
O1A6 C1A6 C3A6 122.4(11) . . ?
C2A6 C1A6 C3A6 113.4(12) . . ?
C1A6 C2A6 H2AD 109.5 . . ?
C1A6 C2A6 H2AE 109.5 . . ?
H2AD C2A6 H2AE 109.5 . . ?
C1A6 C2A6 H2AF 109.5 . . ?
H2AD C2A6 H2AF 109.5 . . ?
H2AE C2A6 H2AF 109.5 . . ?
C1A6 C3A6 H3AD 109.5 . . ?
C1A6 C3A6 H3AE 109.5 . . ?
H3AD C3A6 H3AE 109.5 . . ?
C1A6 C3A6 H3AF 109.5 . . ?
H3AD C3A6 H3AF 109.5 . . ?
H3AE C3A6 H3AF 109.5 . . ?
O1A7 C1A7 C2A7 123.0(9) . . ?
O1A7 C1A7 C3A7 123.2(9) . . ?
C2A7 C1A7 C3A7 113.5(11) . . ?
C1A7 C2A7 H2AG 109.5 . . ?
C1A7 C2A7 H2AH 109.5 . . ?
H2AG C2A7 H2AH 109.5 . . ?
C1A7 C2A7 H2AI 109.5 . . ?
H2AG C2A7 H2AI 109.5 . . ?
H2AH C2A7 H2AI 109.5 . . ?
C1A7 C3A7 H3AG 109.5 . . ?
C1A7 C3A7 H3AH 109.5 . . ?
H3AG C3A7 H3AH 109.5 . . ?
C1A7 C3A7 H3AI 109.5 . . ?
H3AG C3A7 H3AI 109.5 . . ?
H3AH C3A7 H3AI 109.5 . . ?
O1A8 C1A8 C2A8 123.9(8) . . ?
O1A8 C1A8 C3A8 121.6(9) . . ?
C2A8 C1A8 C3A8 111.6(11) . . ?
C1A8 C2A8 H2AJ 109.5 . . ?
C1A8 C2A8 H466 109.5 . . ?
H2AJ C2A8 H466 109.5 . . ?
C1A8 C2A8 H477 109.5 . . ?
H2AJ C2A8 H477 109.5 . . ?
H466 C2A8 H477 109.5 . . ?
C1A8 C3A8 H3AJ 109.5 . . ?
C1A8 C3A8 H3AK 109.5 . . ?
H3AJ C3A8 H3AK 109.5 . . ?
C1A8 C3A8 H3AL 109.5 . . ?
H3AJ C3A8 H3AL 109.5 . . ?
H3AK C3A8 H3AL 109.5 . . ?
O1A9 C1A9 C2A9 122.8(9) . . ?
O1A9 C1A9 C3A9 122.8(9) . . ?
C2A9 C1A9 C3A9 113.2(11) . . ?
C1A9 C2A9 H2AM 109.5 . . ?
C1A9 C2A9 H2AN 109.5 . . ?
H2AM C2A9 H2AN 109.5 . . ?
C1A9 C2A9 H2AO 109.5 . . ?
H2AM C2A9 H2AO 109.5 . . ?
H2AN C2A9 H2AO 109.5 . . ?
C1A9 C3A9 H3AM 109.5 . . ?
C1A9 C3A9 H3AN 109.5 . . ?
H3AM C3A9 H3AN 109.5 . . ?
C1A9 C3A9 H3AO 109.5 . . ?
H3AM C3A9 H3AO 109.5 . . ?
H3AN C3A9 H3AO 109.5 . . ?
O1A0 C1A0 C2A0 122.5(10) . . ?
O1A0 C1A0 C3A0 122.6(10) . . ?
C2A0 C1A0 C3A0 113.6(12) . . ?
C1A0 C2A0 H2AP 109.5 . . ?
C1A0 C2A0 H2AQ 109.5 . . ?
H2AP C2A0 H2AQ 109.5 . . ?
C1A0 C2A0 H2AR 109.5 . . ?
H2AP C2A0 H2AR 109.5 . . ?
H2AQ C2A0 H2AR 109.5 . . ?
C1A0 C3A0 H3AP 109.5 . . ?
C1A0 C3A0 H3AQ 109.5 . . ?
H3AP C3A0 H3AQ 109.5 . . ?
C1A0 C3A0 H3AR 109.5 . . ?
H3AP C3A0 H3AR 109.5 . . ?
H3AQ C3A0 H3AR 109.5 . . ?
O1AA C1AA C3AA 123.2(9) . . ?
O1AA C1AA C2AA 123.0(9) . . ?
C3AA C1AA C2AA 113.5(11) . . ?
C1AA C2AA H2AS 109.5 . . ?
C1AA C2AA H2AT 109.5 . . ?
H2AS C2AA H2AT 109.5 . . ?
C1AA C2AA H2AU 109.5 . . ?
H2AS C2AA H2AU 109.5 . . ?
H2AT C2AA H2AU 109.5 . . ?
C1AA C3AA H3AS 109.5 . . ?
C1AA C3AA H3AT 109.5 . . ?
H3AS C3AA H3AT 109.5 . . ?
C1AA C3AA H3AU 109.5 . . ?
H3AS C3AA H3AU 109.5 . . ?
H3AT C3AA H3AU 109.5 . . ?
O1AB C1AB C2AB 122.3(11) . . ?
O1AB C1AB C3AB 122.8(11) . . ?
C2AB C1AB C3AB 113.5(12) . . ?
C1AB C2AB H2AV 109.5 . . ?
C1AB C2AB H2AW 109.5 . . ?
H2AV C2AB H2AW 109.5 . . ?
C1AB C2AB H2AK 109.5 . . ?
H2AV C2AB H2AK 109.5 . . ?
H2AW C2AB H2AK 109.5 . . ?
C1AB C3AB H3AV 109.5 . . ?
C1AB C3AB H3AW 109.5 . . ?
H3AV C3AB H3AW 109.5 . . ?
C1AB C3AB H388 109.5 . . ?
H3AV C3AB H388 109.5 . . ?
H3AW C3AB H388 109.5 . . ?
O1AC C1AC C3AC 123.0(9) . . ?
O1AC C1AC C2AC 123.1(9) . . ?
C3AC C1AC C2AC 113.4(12) . . ?
C1AC C2AC Y2A 109.5 . . ?
C1AC C2AC X2A 109.5 . . ?
Y2A C2AC X2A 109.5 . . ?
C1AC C2AC H299 109.5 . . ?
Y2A C2AC H299 109.5 . . ?
X2A C2AC H299 109.5 . . ?
C1AC C3AC X3A 109.5 . . ?
C1AC C3AC Y3A 109.5 . . ?
X3A C3AC Y3A 109.5 . . ?
C1AC C3AC H3AC 109.5 . . ?
X3A C3AC H3AC 109.5 . . ?
Y3A C3AC H3AC 109.5 . . ?

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
_geom_torsion_publ_flag
N1 C1 C2 N3 10.5(10) . . . . ?
N2 C1 C2 N3 -172.5(7) . . . . ?
N1 C1 C2 N4 -170.5(7) . . . . ?
N2 C1 C2 N4 6.4(10) . . . . ?
N3 C3 C4 C5 -1.4(14) . . . . ?
C3 C4 C5 N4 1.0(14) . . . . ?
N2 C6 C7 C8 -0.3(13) . . . . ?
C6 C7 C8 N1 2.1(13) . . . . ?
N5 C9 C10 N8 170.4(7) . . . . ?
N6 C9 C10 N8 -7.2(11) . . . . ?
N5 C9 C10 N7 -8.2(11) . . . . ?
N6 C9 C10 N7 174.2(7) . . . . ?
N7 C11 C12 C13 3.2(19) . . . . ?
C11 C12 C13 N8 -3.4(19) . . . . ?
N6 C14 C15 C16 0.1(15) . . . . ?
C14 C15 C16 N5 -0.6(15) . . . . ?
O17 C33 C34 C37 -163.8(11) . . . . ?
O18 C33 C34 C37 15.5(13) . . . . ?
O17 C33 C34 C35B 22.7(19) . . . . ?
O18 C33 C34 C35B -158.0(17) . . . . ?
O17 C33 C34 C37B 144.5(18) . . . . ?
O18 C33 C34 C37B -36.2(19) . . . . ?
O17 C33 C34 C36B -98.0(19) . . . . ?
O18 C33 C34 C36B 81.3(19) . . . . ?
O17 C33 C34 C35 74.7(13) . . . . ?
O18 C33 C34 C35 -105.9(12) . . . . ?
O17 C33 C34 C36 -42.2(14) . . . . ?
O18 C33 C34 C36 137.1(12) . . . . ?
O19 C38 C39 C40 154.9(13) . . . . ?
O20 C38 C39 C40 -17.7(15) . . . . ?
C39B C38 C39 C40 -102(3) . . . . ?
O19 C38 C39 C41 33.8(14) . . . . ?
O20 C38 C39 C41 -138.8(12) . . . . ?
C39B C38 C39 C41 137(3) . . . . ?
O19 C38 C39 C42 -85.7(14) . . . . ?
O20 C38 C39 C42 101.7(14) . . . . ?
C39B C38 C39 C42 18(3) . . . . ?
O19 C38 C39B C40B -167.8(14) . . . . ?
O20 C38 C39B C40B 2.3(15) . . . . ?
C39 C38 C39B C40B 106(3) . . . . ?
O19 C38 C39B C42B -46.9(15) . . . . ?
O20 C38 C39B C42B 123.1(14) . . . . ?
C39 C38 C39B C42B -133(3) . . . . ?
O19 C38 C39B C41B 72.2(16) . . . . ?
O20 C38 C39B C41B -117.7(15) . . . . ?
C39 C38 C39B C41B -14(3) . . . . ?
O21 C43 C44 C47 -151.6(9) . . . . ?
O22 C43 C44 C47 34.0(12) . . . . ?
O21 C43 C44 C45 89.8(11) . . . . ?
O22 C43 C44 C45 -84.6(10) . . . . ?
O21 C43 C44 C46 -28.0(12) . . . . ?
O22 C43 C44 C46 157.5(9) . . . . ?
O24 C48 C49 C50 -115.0(10) . . . . ?
O23 C48 C49 C50 62.7(11) . . . . ?
O24 C48 C49 C52 5.1(12) . . . . ?
O23 C48 C49 C52 -177.2(9) . . . . ?
O24 C48 C49 C51 124.1(10) . . . . ?
O23 C48 C49 C51 -58.2(11) . . . . ?
O26 C53 C54 C55 -23.7(13) . . . . ?
O25 C53 C54 C55 161.9(10) . . . . ?
O26 C53 C54 C57 -145.9(10) . . . . ?
O25 C53 C54 C57 39.7(13) . . . . ?
O26 C53 C54 C56 94.0(11) . . . . ?
O25 C53 C54 C56 -80.5(11) . . . . ?
O27 C58 C59 C62 8.0(14) . . . . ?
O28 C58 C59 C62 -175.7(10) . . . . ?
O27 C58 C59 C60 -116.2(11) . . . . ?
O28 C58 C59 C60 60.1(12) . . . . ?
O27 C58 C59 C61 125.1(11) . . . . ?
O28 C58 C59 C61 -58.5(13) . . . . ?
O29 C63 C64 C66 -22.2(11) . . . . ?
O30 C63 C64 C66 163.4(8) . . . . ?
O29 C63 C64 C67 97.3(9) . . . . ?
O30 C63 C64 C67 -77.1(9) . . . . ?
O29 C63 C64 C65 -145.0(9) . . . . ?
O30 C63 C64 C65 40.6(11) . . . . ?
O32 C68 C69 C70 -157.8(9) . . . . ?
O31 C68 C69 C70 25.8(12) . . . . ?
O32 C68 C69 C71 83.3(12) . . . . ?
O31 C68 C69 C71 -93.1(10) . . . . ?
O32 C68 C69 C72 -35.1(13) . . . . ?
O31 C68 C69 C72 148.5(9) . . . . ?
O34 C73 C74 C77 169.3(11) . . . . ?
O33 C73 C74 C77 -9.5(14) . . . . ?
O34 C73 C74 C75 -67.8(12) . . . . ?
O33 C73 C74 C75 113.4(12) . . . . ?
O34 C73 C74 C76 49.1(12) . . . . ?
O33 C73 C74 C76 -129.7(12) . . . . ?
O35 C78 C79 C82 132.8(9) . . . . ?
O36 C78 C79 C82 -49.9(11) . . . . ?
O35 C78 C79 C80 9.4(13) . . . . ?
O36 C78 C79 C80 -173.3(9) . . . . ?
O35 C78 C79 C81 -106.0(9) . . . . ?
O36 C78 C79 C81 71.4(11) . . . . ?
O37 C83 C84 C87 95.5(10) . . . . ?
O38 C83 C84 C87 -82.7(10) . . . . ?
O37 C83 C84 C85 -23.8(12) . . . . ?
O38 C83 C84 C85 157.9(8) . . . . ?
O37 C83 C84 C86 -144.0(9) . . . . ?
O38 C83 C84 C86 37.8(12) . . . . ?
O39 C88 C89 C92 1.8(11) . . . . ?
O40 C88 C89 C92 -179.1(8) . . . . ?
O39 C88 C89 C91 123.7(8) . . . . ?
O40 C88 C89 C91 -57.2(10) . . . . ?
O39 C88 C89 C90 -117.2(9) . . . . ?
O40 C88 C89 C90 61.9(10) . . . . ?
O41 C93 C94 C95 156.6(10) . . . . ?
O42 C93 C94 C95 -24.6(11) . . . . ?
O41 C93 C94 C96B -35.6(13) . . . . ?
O42 C93 C94 C96B 143.1(13) . . . . ?
O41 C93 C94 C97B 86.2(13) . . . . ?
O42 C93 C94 C97B -95.0(13) . . . . ?
O41 C93 C94 C96 -81.0(10) . . . . ?
O42 C93 C94 C96 97.8(10) . . . . ?
O41 C93 C94 C95B -155.3(13) . . . . ?
O42 C93 C94 C95B 23.5(13) . . . . ?
O41 C93 C94 C97 36.4(10) . . . . ?
O42 C93 C94 C97 -144.8(10) . . . . ?
O43 C98 C99 C301 11.1(16) . . . . ?
O44 C98 C99 C301 -166.1(15) . . . . ?
O43 C98 C99 C102 -152.9(11) . . . . ?
O44 C98 C99 C102 29.9(11) . . . . ?
O43 C98 C99 C300 132.2(14) . . . . ?
O44 C98 C99 C300 -45.0(14) . . . . ?
O43 C98 C99 C101 -32.5(11) . . . . ?
O44 C98 C99 C101 150.3(10) . . . . ?
O43 C98 C99 C100 86.9(11) . . . . ?
O44 C98 C99 C100 -90.3(11) . . . . ?
O43 C98 C99 C302 -110.5(19) . . . . ?
O44 C98 C99 C302 72.3(19) . . . . ?
O45 C103 C104 C107 -85.3(11) . . . . ?
O46 C103 C104 C107 90.2(11) . . . . ?
O45 C103 C104 C106 35.1(12) . . . . ?
O46 C103 C104 C106 -149.4(9) . . . . ?
O45 C103 C104 C105 157.7(9) . . . . ?
O46 C103 C104 C105 -26.8(12) . . . . ?
O47 C108 C109 C112 -32.4(13) . . . . ?
O48 C108 C109 C112 150.7(10) . . . . ?
O47 C108 C109 C110 88.3(11) . . . . ?
O48 C108 C109 C110 -88.6(10) . . . . ?
O47 C108 C109 C111 -155.7(9) . . . . ?
O48 C108 C109 C111 27.4(12) . . . . ?
O49 C113 C114 C115 -171.1(9) . . . . ?
O50 C113 C114 C115 9.2(12) . . . . ?
O49 C113 C114 C117 71.5(10) . . . . ?
O50 C113 C114 C117 -108.2(9) . . . . ?
O49 C113 C114 C116 -47.9(12) . . . . ?
O50 C113 C114 C116 132.4(10) . . . . ?
O51 C118 C119 C122 0.6(11) . . . . ?
O52 C118 C119 C122 -177.1(10) . . . . ?
O51 C118 C119 C320 -166.4(12) . . . . ?
O52 C118 C119 C320 16.0(13) . . . . ?
O51 C118 C119 C321 71.5(13) . . . . ?
O52 C118 C119 C321 -106.2(13) . . . . ?
O51 C118 C119 C120 -121.2(11) . . . . ?
O52 C118 C119 C120 61.1(11) . . . . ?
O51 C118 C119 C322 -45.3(13) . . . . ?
O52 C118 C119 C322 137.0(13) . . . . ?
O51 C118 C119 C121 122.3(11) . . . . ?
O52 C118 C119 C121 -55.4(11) . . . . ?
O53 C123 C124 C126 153.5(9) . . . . ?
O54 C123 C124 C126 -31.5(12) . . . . ?
O53 C123 C124 C127 27.7(12) . . . . ?
O54 C123 C124 C127 -157.3(9) . . . . ?
O53 C123 C124 C125 -90.1(10) . . . . ?
O54 C123 C124 C125 84.9(10) . . . . ?
O56 C128 C129 C130 -104.6(12) . . . . ?
O55 C128 C129 C130 74.1(12) . . . . ?
O56 C128 C129 C132 135.3(10) . . . . ?
O55 C128 C129 C132 -46.0(12) . . . . ?
O56 C128 C129 C131 19.6(14) . . . . ?
O55 C128 C129 C131 -161.7(9) . . . . ?
O58 C133 C134 C135 173.9(9) . . . . ?
O57 C133 C134 C135 -6.5(12) . . . . ?
O58 C133 C134 C136 52.6(10) . . . . ?
O57 C133 C134 C136 -127.9(9) . . . . ?
O58 C133 C134 C137 -63.2(10) . . . . ?
O57 C133 C134 C137 116.4(9) . . . . ?
O59 C138 C139 C141 -123.8(8) . . . . ?
O60 C138 C139 C141 56.6(9) . . . . ?
O59 C138 C139 C140 115.5(8) . . . . ?
O60 C138 C139 C140 -64.0(9) . . . . ?
O59 C138 C139 C142 -2.5(10) . . . . ?
O60 C138 C139 C142 177.9(8) . . . . ?
O62 C143 C144 C145 -156.1(9) . . . . ?
O61 C143 C144 C145 24.9(13) . . . . ?
O62 C143 C144 C147 -36.2(12) . . . . ?
O61 C143 C144 C147 144.8(9) . . . . ?
O62 C143 C144 C146 84.5(11) . . . . ?
O61 C143 C144 C146 -94.4(11) . . . . ?
O64 C148 C149 C151 -161.9(8) . . . . ?
O63 C148 C149 C151 16.5(10) . . . . ?
O64 C148 C149 C350 34.2(13) . . . . ?
O63 C148 C149 C350 -147.4(12) . . . . ?
O64 C148 C149 C351 156.4(12) . . . . ?
O63 C148 C149 C351 -25.2(12) . . . . ?
O64 C148 C149 C152 -40.0(10) . . . . ?
O63 C148 C149 C152 138.4(9) . . . . ?
O64 C148 C149 C150 77.5(9) . . . . ?
O63 C148 C149 C150 -104.1(9) . . . . ?
O64 C148 C149 C352 -85.7(13) . . . . ?
O63 C148 C149 C352 92.7(13) . . . . ?
O18 C33 O17 Ni1 -26.0(13) . . . . ?
C34 C33 O17 Ni1 153.3(7) . . . . ?
O20 C38 O19 Ni1 -5.4(16) . . . . ?
C39 C38 O19 Ni1 -177.1(7) . . . . ?
C39B C38 O19 Ni1 163.2(8) . . . . ?
O19 C38 O20 Cr1 -10.1(18) . . . . ?
C39 C38 O20 Cr1 161.7(9) . . . . ?
C39B C38 O20 Cr1 -179.3(9) . . . . ?
O22 C43 O21 Ni1 7.6(13) . . . . ?
C44 C43 O21 Ni1 -166.1(6) . . . . ?
O21 C43 O22 Cr1 -30.3(13) . . . . ?
C44 C43 O22 Cr1 143.7(7) . . . . ?
O24 C48 O23 Cr1 2.8(13) . . . . ?
C49 C48 O23 Cr1 -174.7(6) . . . . ?
O23 C48 O24 Cr2 22.5(13) . . . . ?
C49 C48 O24 Cr2 -160.1(6) . . . . ?
O26 C53 O25 Cr1 4.6(15) . . . . ?
C54 C53 O25 Cr1 178.4(6) . . . . ?
O25 C53 O26 Cr2 23.0(13) . . . . ?
C54 C53 O26 Cr2 -150.9(6) . . . . ?
O28 C58 O27 Cr2 24.1(16) . . . . ?
C59 C58 O27 Cr2 -160.1(6) . . . . ?
O27 C58 O28 Cr3 2.5(15) . . . . ?
C59 C58 O28 Cr3 -173.4(6) . . . . ?
O30 C63 O29 Cr2 21.4(12) . . . . ?
C64 C63 O29 Cr2 -152.4(6) . . . . ?
O29 C63 O30 Cr3 5.6(13) . . . . ?
C64 C63 O30 Cr3 179.6(5) . . . . ?
O32 C68 O31 Cr3 -4.2(14) . . . . ?
C69 C68 O31 Cr3 171.9(6) . . . . ?
O31 C68 O32 Ni3 -13.5(15) . . . . ?
C69 C68 O32 Ni3 170.5(6) . . . . ?
O34 C73 O33 Cr3 -20.7(17) . . . . ?
C74 C73 O33 Cr3 157.9(7) . . . . ?
O33 C73 O34 Ni3 -0.1(16) . . . . ?
C74 C73 O34 Ni3 -178.7(6) . . . . ?
O36 C78 O35 Ni3 -8.9(16) . . . . ?
C79 C78 O35 Ni3 168.2(7) . . . . ?
O35 C78 O36 Ni2 -24.7(13) . . . . ?
C79 C78 O36 Ni2 158.3(6) . . . . ?
O38 C83 O37 Ni2 -6.9(8) . . . . ?
C84 C83 O37 Ni2 174.8(8) . . . . ?
O37 C83 O38 Ni2 7.0(8) . . . . ?
C84 C83 O38 Ni2 -174.8(7) . . . . ?
O40 C88 O39 Ni2 -30.4(10) . . . . ?
C89 C88 O39 Ni2 148.6(5) . . . . ?
O42 C93 O41 Ni4 25.9(12) . . . . ?
C94 C93 O41 Ni4 -155.4(5) . . . . ?
O44 C98 O43 Ni4 0.2(13) . . . . ?
C99 C98 O43 Ni4 -176.6(5) . . . . ?
O43 C98 O44 Cr4 9.8(14) . . . . ?
C99 C98 O44 Cr4 -173.2(6) . . . . ?
O46 C103 O45 Ni4 -11.9(12) . . . . ?
C104 C103 O45 Ni4 163.3(6) . . . . ?
O45 C103 O46 Cr4 24.9(13) . . . . ?
C104 C103 O46 Cr4 -150.2(6) . . . . ?
O48 C108 O47 Cr4 1.4(13) . . . . ?
C109 C108 O47 Cr4 -175.2(6) . . . . ?
O47 C108 O48 Cr5 -33.3(11) . . . . ?
C109 C108 O48 Cr5 143.3(6) . . . . ?
O50 C113 O49 Cr4 -12.7(12) . . . . ?
C114 C113 O49 Cr4 167.6(6) . . . . ?
O49 C113 O50 Cr5 -17.1(14) . . . . ?
C114 C113 O50 Cr5 162.6(6) . . . . ?
O52 C118 O51 Cr5 2.8(15) . . . . ?
C119 C118 O51 Cr5 -174.7(6) . . . . ?
O51 C118 O52 Cr6 13.2(15) . . . . ?
C119 C118 O52 Cr6 -169.3(6) . . . . ?
O54 C123 O53 Cr5 -7.2(13) . . . . ?
C124 C123 O53 Cr5 167.2(6) . . . . ?
O53 C123 O54 Cr6 18.2(13) . . . . ?
C124 C123 O54 Cr6 -156.3(6) . . . . ?
O56 C128 O55 Cr6 -1.6(14) . . . . ?
C129 C128 O55 Cr6 179.7(7) . . . . ?
O55 C128 O56 Ni6 -2.7(13) . . . . ?
C129 C128 O56 Ni6 175.9(6) . . . . ?
O58 C133 O57 Cr6 2.0(15) . . . . ?
C134 C133 O57 Cr6 -177.5(6) . . . . ?
O57 C133 O58 Ni6 -16.3(14) . . . . ?
C134 C133 O58 Ni6 163.2(6) . . . . ?
O60 C138 O59 Ni6 25.1(15) . . . . ?
C139 C138 O59 Ni6 -154.4(6) . . . . ?
O59 C138 O60 Ni5 14.6(12) . . . . ?
C139 C138 O60 Ni5 -166.0(5) . . . . ?
O62 C143 O61 Ni5 10.9(8) . . . . ?
C144 C143 O61 Ni5 -170.1(8) . . . . ?
O61 C143 O62 Ni5 -10.8(8) . . . . ?
C144 C143 O62 Ni5 170.2(8) . . . . ?
O64 C148 O63 Ni5 24.3(11) . . . . ?
C149 C148 O63 Ni5 -154.0(5) . . . . ?
N2 C1 N1 C8 1.7(12) . . . . ?
C2 C1 N1 C8 178.3(7) . . . . ?
N2 C1 N1 Ni12 174.6(6) . . . . ?
C2 C1 N1 Ni12 -8.8(8) . . . . ?
C7 C8 N1 C1 -2.7(12) . . . . ?
C7 C8 N1 Ni12 -174.2(6) . . . . ?
N1 C1 N2 C6 -0.1(11) . . . . ?
C2 C1 N2 C6 -176.6(7) . . . . ?
N1 C1 N2 Ni1 176.7(6) . . . . ?
C2 C1 N2 Ni1 0.1(8) . . . . ?
C7 C6 N2 C1 -0.6(12) . . . . ?
C7 C6 N2 Ni1 -176.8(6) . . . . ?
N4 C2 N3 C3 1.9(11) . . . . ?
C1 C2 N3 C3 -179.3(7) . . . . ?
N4 C2 N3 Ni12 174.8(6) . . . . ?
C1 C2 N3 Ni12 -6.4(8) . . . . ?
C4 C3 N3 C2 0.0(12) . . . . ?
C4 C3 N3 Ni12 -171.4(7) . . . . ?
C4 C5 N4 C2 0.8(13) . . . . ?
C4 C5 N4 Ni1 -169.4(7) . . . . ?
N3 C2 N4 C5 -2.4(12) . . . . ?
C1 C2 N4 C5 178.8(7) . . . . ?
N3 C2 N4 Ni1 169.5(6) . . . . ?
C1 C2 N4 Ni1 -9.3(8) . . . . ?
N6 C9 N5 C16 -1.0(13) . . . . ?
C10 C9 N5 C16 -178.2(7) . . . . ?
N6 C9 N5 Ni3 -173.3(7) . . . . ?
C10 C9 N5 Ni3 9.4(9) . . . . ?
C15 C16 N5 C9 1.0(13) . . . . ?
C15 C16 N5 Ni3 171.7(7) . . . . ?
C15 C14 N6 C9 0.0(13) . . . . ?
C15 C14 N6 Ni4 176.4(7) . . . . ?
N5 C9 N6 C14 0.5(13) . . . . ?
C10 C9 N6 C14 177.7(7) . . . . ?
N5 C9 N6 Ni4 -176.5(7) . . . . ?
C10 C9 N6 Ni4 0.8(9) . . . . ?
N8 C10 N7 C11 0.4(13) . . . . ?
C9 C10 N7 C11 179.0(8) . . . . ?
N8 C10 N7 Ni3 -176.0(7) . . . . ?
C9 C10 N7 Ni3 2.6(9) . . . . ?
C12 C11 N7 C10 -1.7(15) . . . . ?
C12 C11 N7 Ni3 174.1(9) . . . . ?
N7 C10 N8 C13 -0.7(13) . . . . ?
C9 C10 N8 C13 -179.2(8) . . . . ?
N7 C10 N8 Ni4 -171.9(7) . . . . ?
C9 C10 N8 Ni4 9.5(9) . . . . ?
C12 C13 N8 C10 2.2(16) . . . . ?
C12 C13 N8 Ni4 171.6(9) . . . . ?
N9 C17 C18 N11 6.1(11) . . . . ?
N10 C17 C18 N11 -173.8(7) . . . . ?
N9 C17 C18 N12 -173.7(7) . . . . ?
N10 C17 C18 N12 6.4(10) . . . . ?
N11 C19 C20 C21 -2.5(16) . . . . ?
C19 C20 C21 N12 3.8(15) . . . . ?
N10 C22 C23 C24 -1.6(14) . . . . ?
C22 C23 C24 N9 3.0(14) . . . . ?
N13 C25 C26 N15 -8.1(9) . . . . ?
N14 C25 C26 N15 171.6(6) . . . . ?
N13 C25 C26 N16 172.7(6) . . . . ?
N14 C25 C26 N16 -7.7(9) . . . . ?
N15 C27 C28 C29 1.0(13) . . . . ?
C27 C28 C29 N16 0.8(13) . . . . ?
N14 C30 C31 C32 0.7(12) . . . . ?
C30 C31 C32 N13 -3.1(13) . . . . ?
O65 C153 C154 C156 159.1(9) . . . . ?
O66 C153 C154 C156 -22.9(11) . . . . ?
O65 C153 C154 C155 34.3(13) . . . . ?
O66 C153 C154 C155 -147.7(9) . . . . ?
O65 C153 C154 C157 -81.6(10) . . . . ?
O66 C153 C154 C157 96.3(9) . . . . ?
O67 C158 C159 C160 92.8(11) . . . . ?
O68 C158 C159 C160 -86.7(11) . . . . ?
O67 C158 C159 C161 -143.0(10) . . . . ?
O68 C158 C159 C161 37.5(12) . . . . ?
O67 C158 C159 C162 -23.7(13) . . . . ?
O68 C158 C159 C162 156.8(10) . . . . ?
O69 C163 C164 C167 -157.2(9) . . . . ?
O70 C163 C164 C167 26.4(12) . . . . ?
O69 C163 C164 C166 84.0(10) . . . . ?
O70 C163 C164 C166 -92.4(10) . . . . ?
O69 C163 C164 C165 -36.4(12) . . . . ?
O70 C163 C164 C165 147.2(9) . . . . ?
O71 C168 C169 C171 -94.8(10) . . . . ?
O72 C168 C169 C171 81.3(10) . . . . ?
O71 C168 C169 C172 26.1(12) . . . . ?
O72 C168 C169 C172 -157.7(9) . . . . ?
O71 C168 C169 C170 146.5(9) . . . . ?
O72 C168 C169 C170 -37.3(11) . . . . ?
O73 C173 C174 C177 43.0(12) . . . . ?
O74 C173 C174 C177 -138.4(10) . . . . ?
O73 C173 C174 C176 171.8(10) . . . . ?
O74 C173 C174 C176 -9.6(12) . . . . ?
O73 C173 C174 C175 -70.6(11) . . . . ?
O74 C173 C174 C175 108.0(10) . . . . ?
O76 C178 C179 C181 57.0(11) . . . . ?
O75 C178 C179 C181 -120.8(9) . . . . ?
O76 C178 C179 C182 179.7(9) . . . . ?
O75 C178 C179 C182 2.0(12) . . . . ?
O76 C178 C179 C180 -58.5(10) . . . . ?
O75 C178 C179 C180 123.7(9) . . . . ?
O78 C183 C184 C186 10.8(9) . . . . ?
O77 C183 C184 C186 -172.4(6) . . . . ?
O78 C183 C184 C187 -109.8(8) . . . . ?
O77 C183 C184 C187 66.9(7) . . . . ?
O78 C183 C184 C185 131.4(7) . . . . ?
O77 C183 C184 C185 -51.9(7) . . . . ?
O80 C188 C189 C190 -13.0(13) . . . . ?
O79 C188 C189 C190 170.1(9) . . . . ?
O80 C188 C189 C192 107.7(10) . . . . ?
O79 C188 C189 C192 -69.2(10) . . . . ?
O80 C188 C189 C191 -131.6(9) . . . . ?
O79 C188 C189 C191 51.5(11) . . . . ?
O82 C193 C194 C196 -11.5(10) . . . . ?
O81 C193 C194 C196 177.7(8) . . . . ?
C394 C193 C194 C196 74(3) . . . . ?
O82 C193 C194 C195 108.8(10) . . . . ?
O81 C193 C194 C195 -62.0(9) . . . . ?
C394 C193 C194 C195 -165(3) . . . . ?
O82 C193 C194 C197 -132.0(9) . . . . ?
O81 C193 C194 C197 57.2(9) . . . . ?
C394 C193 C194 C197 -46(3) . . . . ?
O82 C193 C394 C396 -17.2(14) . . . . ?
O81 C193 C394 C396 153.6(12) . . . . ?
C194 C193 C394 C396 -122(3) . . . . ?
O82 C193 C394 C395 103.1(14) . . . . ?
O81 C193 C394 C395 -86.1(13) . . . . ?
C194 C193 C394 C395 -1(3) . . . . ?
O82 C193 C394 C397 -137.5(14) . . . . ?
O81 C193 C394 C397 33.3(13) . . . . ?
C194 C193 C394 C397 118(3) . . . . ?
O83 C198 C199 C201 -113.8(9) . . . . ?
O84 C198 C199 C201 63.3(10) . . . . ?
O83 C198 C199 C200 127.2(8) . . . . ?
O84 C198 C199 C200 -55.7(10) . . . . ?
O83 C198 C199 C202 6.3(11) . . . . ?
O84 C198 C199 C202 -176.6(8) . . . . ?
O86 C203 C204 C205 33.7(12) . . . . ?
O85 C203 C204 C205 -144.8(8) . . . . ?
Ni8 C203 C204 C205 -61(4) . . . . ?
O86 C203 C204 C207 155.9(9) . . . . ?
O85 C203 C204 C207 -22.6(12) . . . . ?
Ni8 C203 C204 C207 61(4) . . . . ?
O86 C203 C204 C206 -84.0(10) . . . . ?
O85 C203 C204 C206 97.4(10) . . . . ?
Ni8 C203 C204 C206 -179(100) . . . . ?
O88 C208 C209 C211 -37.4(12) . . . . ?
O87 C208 C209 C211 145.3(9) . . . . ?
O88 C208 C209 C212 -163.6(9) . . . . ?
O87 C208 C209 C212 19.1(13) . . . . ?
O88 C208 C209 C210 76.2(11) . . . . ?
O87 C208 C209 C210 -101.1(10) . . . . ?
O89 C213 C214 C217 165.3(8) . . . . ?
O90 C213 C214 C217 -15.0(11) . . . . ?
O89 C213 C214 C216 45.3(11) . . . . ?
O90 C213 C214 C216 -135.0(8) . . . . ?
O89 C213 C214 C215 -71.9(10) . . . . ?
O90 C213 C214 C215 107.8(9) . . . . ?
O92 C218 C219 C222 138.2(8) . . . . ?
O91 C218 C219 C222 -45.2(10) . . . . ?
O92 C218 C219 C221 17.5(10) . . . . ?
O91 C218 C219 C221 -165.9(7) . . . . ?
O92 C218 C219 C220 -102.1(8) . . . . ?
O91 C218 C219 C220 74.5(8) . . . . ?
O93 C223 C224 C225 149.2(8) . . . . ?
O94 C223 C224 C225 -33.9(10) . . . . ?
O93 C223 C224 C227 -92.1(9) . . . . ?
O94 C223 C224 C227 84.8(9) . . . . ?
O93 C223 C224 C226 25.7(11) . . . . ?
O94 C223 C224 C226 -157.4(8) . . . . ?
O95 C228 C229 C231 -163.3(8) . . . . ?
O96 C228 C229 C231 21.3(11) . . . . ?
O95 C228 C229 C232 -40.1(11) . . . . ?
O96 C228 C229 C232 144.6(9) . . . . ?
O95 C228 C229 C230 79.3(10) . . . . ?
O96 C228 C229 C230 -96.0(10) . . . . ?
O97 C233 C234 C235 173.5(9) . . . . ?
O98 C233 C234 C235 -9.4(13) . . . . ?
O97 C233 C234 C236 -61.1(11) . . . . ?
O98 C233 C234 C236 116.0(9) . . . . ?
O97 C233 C234 C237 54.8(11) . . . . ?
O98 C233 C234 C237 -128.1(9) . . . . ?
O99 C238 C239 C241 26.2(12) . . . . ?
O100 C238 C239 C241 -158.6(9) . . . . ?
O99 C238 C239 C240 149.0(9) . . . . ?
O100 C238 C239 C240 -35.8(11) . . . . ?
O99 C238 C239 C242 -93.4(10) . . . . ?
O100 C238 C239 C242 81.8(10) . . . . ?
O101 C243 C244 C246 7.1(12) . . . . ?
O102 C243 C244 C246 -172.1(11) . . . . ?
O101 C243 C244 C447 174.1(13) . . . . ?
O102 C243 C244 C447 -5.1(13) . . . . ?
O101 C243 C244 C247 -114.4(12) . . . . ?
O102 C243 C244 C247 66.4(12) . . . . ?
O101 C243 C244 C445 53.4(13) . . . . ?
O102 C243 C244 C445 -125.8(13) . . . . ?
O101 C243 C244 C446 -65.5(13) . . . . ?
O102 C243 C244 C446 115.3(13) . . . . ?
O101 C243 C244 C245 127.5(11) . . . . ?
O102 C243 C244 C245 -51.6(11) . . . . ?
O104 C248 C249 C251 143.8(8) . . . . ?
O103 C248 C249 C251 -43.2(9) . . . . ?
O104 C248 C249 C252 21.9(9) . . . . ?
O103 C248 C249 C252 -165.1(8) . . . . ?
O104 C248 C249 C250 -97.7(8) . . . . ?
O103 C248 C249 C250 75.3(9) . . . . ?
O106 C253 C254 C256 30.3(10) . . . . ?
O105 C253 C254 C256 -150.0(8) . . . . ?
C454 C253 C254 C256 152(3) . . . . ?
O106 C253 C254 C255 -89.8(9) . . . . ?
O105 C253 C254 C255 89.8(9) . . . . ?
C454 C253 C254 C255 32(3) . . . . ?
O106 C253 C254 C257 151.4(9) . . . . ?
O105 C253 C254 C257 -29.0(10) . . . . ?
C454 C253 C254 C257 -87(3) . . . . ?
O106 C253 C454 C455 -96.3(18) . . . . ?
O105 C253 C454 C455 67.1(16) . . . . ?
C254 C253 C454 C455 -164(4) . . . . ?
O106 C253 C454 C456 23.7(18) . . . . ?
O105 C253 C454 C456 -172.8(15) . . . . ?
C254 C253 C454 C456 -44(4) . . . . ?
O106 C253 C454 C457 143.6(18) . . . . ?
O105 C253 C454 C457 -53.0(16) . . . . ?
C254 C253 C454 C457 76(4) . . . . ?
O107 C258 C259 C262 -8.8(10) . . . . ?
O108 C258 C259 C262 177.7(8) . . . . ?
O107 C258 C259 C261 -134.0(8) . . . . ?
O108 C258 C259 C261 52.5(9) . . . . ?
O107 C258 C259 C260 108.3(8) . . . . ?
O108 C258 C259 C260 -65.2(9) . . . . ?
O109 C263 C264 C265 21.9(9) . . . . ?
O110 C263 C264 C265 -163.7(7) . . . . ?
O109 C263 C264 C266 143.5(7) . . . . ?
O110 C263 C264 C266 -42.1(8) . . . . ?
O109 C263 C264 C267 -97.6(8) . . . . ?
O110 C263 C264 C267 76.8(8) . . . . ?
O112 C268 C269 C271 177.4(7) . . . . ?
O111 C268 C269 C271 -4.0(8) . . . . ?
O112 C268 C269 C272 -61.6(8) . . . . ?
O111 C268 C269 C272 117.0(8) . . . . ?
O112 C268 C269 C270 56.9(8) . . . . ?
O111 C268 C269 C270 -124.5(7) . . . . ?
O66 C153 O65 Ni7 -20.3(11) . . . . ?
C154 C153 O65 Ni7 157.6(6) . . . . ?
O68 C158 O67 Ni7 -5.0(14) . . . . ?
C159 C158 O67 Ni7 175.5(6) . . . . ?
O67 C158 O68 Cr7 -5.2(16) . . . . ?
C159 C158 O68 Cr7 174.3(6) . . . . ?
O70 C163 O69 Ni7 15.6(13) . . . . ?
C164 C163 O69 Ni7 -160.4(6) . . . . ?
O69 C163 O70 Cr7 -31.9(13) . . . . ?
C164 C163 O70 Cr7 144.2(7) . . . . ?
O72 C168 O71 Cr7 -1.2(13) . . . . ?
C169 C168 O71 Cr7 174.6(6) . . . . ?
O71 C168 O72 Cr8 34.2(11) . . . . ?
C169 C168 O72 Cr8 -141.6(6) . . . . ?
O74 C173 O73 Cr7 13.2(12) . . . . ?
C174 C173 O73 Cr7 -168.3(5) . . . . ?
O73 C173 O74 Cr8 18.6(13) . . . . ?
C174 C173 O74 Cr8 -159.9(6) . . . . ?
O76 C178 O75 Cr8 -10.3(13) . . . . ?
C179 C178 O75 Cr8 167.2(5) . . . . ?
O75 C178 O76 Cr9 -16.2(14) . . . . ?
C179 C178 O76 Cr9 166.3(6) . . . . ?
O78 C183 O77 Cr8 -10.4(12) . . . . ?
C184 C183 O77 Cr8 173.1(5) . . . . ?
O77 C183 O78 Cr9 -12.5(12) . . . . ?
C184 C183 O78 Cr9 163.8(5) . . . . ?
O80 C188 O79 Cr9 7.9(13) . . . . ?
C189 C188 O79 Cr9 -175.3(6) . . . . ?
O79 C188 O80 Ni9 6.8(12) . . . . ?
C189 C188 O80 Ni9 -169.8(6) . . . . ?
O82 C193 O81 Cr9 14.9(12) . . . . ?
C394 C193 O81 Cr9 -155.2(8) . . . . ?
C194 C193 O81 Cr9 -174.8(6) . . . . ?
O81 C193 O82 Ni9 14.3(12) . . . . ?
C394 C193 O82 Ni9 -175.9(8) . . . . ?
C194 C193 O82 Ni9 -155.3(6) . . . . ?
O84 C198 O83 Ni9 -17.2(14) . . . . ?
C199 C198 O83 Ni9 159.6(6) . . . . ?
O83 C198 O84 Ni8 -15.6(11) . . . . ?
C199 C198 O84 Ni8 167.7(6) . . . . ?
O86 C203 O85 Ni8 -10.2(7) . . . . ?
C204 C203 O85 Ni8 168.4(7) . . . . ?
O85 C203 O86 Ni8 10.1(7) . . . . ?
C204 C203 O86 Ni8 -168.5(7) . . . . ?
O88 C208 O87 Ni8 -26.1(12) . . . . ?
C209 C208 O87 Ni8 151.0(6) . . . . ?
O90 C213 O89 Ni10 30.9(10) . . . . ?
C214 C213 O89 Ni10 -149.5(6) . . . . ?
O92 C218 O91 Ni10 -1.6(11) . . . . ?
C219 C218 O91 Ni10 -178.0(5) . . . . ?
O91 C218 O92 Cr10 14.5(13) . . . . ?
C219 C218 O92 Cr10 -169.2(5) . . . . ?
O94 C223 O93 Ni10 -9.8(11) . . . . ?
C224 C223 O93 Ni10 166.8(5) . . . . ?
O93 C223 O94 Cr10 30.7(12) . . . . ?
C224 C223 O94 Cr10 -146.0(6) . . . . ?
O96 C228 O95 Cr10 -3.1(13) . . . . ?
C229 C228 O95 Cr10 -177.9(5) . . . . ?
O95 C228 O96 Cr11 -22.7(11) . . . . ?
C229 C228 O96 Cr11 152.1(6) . . . . ?
O98 C233 O97 Cr10 -4.3(13) . . . . ?
C234 C233 O97 Cr10 172.5(6) . . . . ?
O97 C233 O98 Cr11 -19.7(14) . . . . ?
C234 C233 O98 Cr11 163.5(6) . . . . ?
O100 C238 O99 Cr11 -22.7(12) . . . . ?
C239 C238 O99 Cr11 152.1(6) . . . . ?
O99 C238 O100 Cr12 1.6(13) . . . . ?
C239 C238 O100 Cr12 -173.1(6) . . . . ?
O102 C243 O101 Cr11 -11.4(15) . . . . ?
C244 C243 O101 Cr11 169.5(6) . . . . ?
O101 C243 O102 Cr12 -5.5(14) . . . . ?
C244 C243 O102 Cr12 173.5(6) . . . . ?
O104 C248 O103 Cr12 9.3(16) . . . . ?
C249 C248 O103 Cr12 -163.0(7) . . . . ?
O103 C248 O104 Ni12 -10.5(14) . . . . ?
C249 C248 O104 Ni12 161.7(5) . . . . ?
O106 C253 O105 Cr12 -0.2(14) . . . . ?
C454 C253 O105 Cr12 -164.2(10) . . . . ?
C254 C253 O105 Cr12 -179.8(6) . . . . ?
O105 C253 O106 Ni12 5.9(13) . . . . ?
C454 C253 O106 Ni12 166.9(10) . . . . ?
C254 C253 O106 Ni12 -174.4(6) . . . . ?
O108 C258 O107 Ni12 10.5(15) . . . . ?
C259 C258 O107 Ni12 -162.4(7) . . . . ?
O107 C258 O108 Ni11 22.6(12) . . . . ?
C259 C258 O108 Ni11 -164.5(5) . . . . ?
O110 C263 O109 Ni11 8.6(7) . . . . ?
C264 C263 O109 Ni11 -177.0(6) . . . . ?
O109 C263 O110 Ni11 -8.7(7) . . . . ?
C264 C263 O110 Ni11 176.8(5) . . . . ?
O112 C268 O111 Ni11 30.1(10) . . . . ?
C269 C268 O111 Ni11 -148.4(5) . . . . ?
N10 C17 N9 C24 1.6(12) . . . . ?
C18 C17 N9 C24 -178.3(7) . . . . ?
N10 C17 N9 Ni6 176.8(6) . . . . ?
C18 C17 N9 Ni6 -3.1(9) . . . . ?
C23 C24 N9 C17 -2.9(13) . . . . ?
C23 C24 N9 Ni6 -177.0(6) . . . . ?
C23 C22 N10 C17 0.3(12) . . . . ?
C23 C22 N10 Ni7 178.0(6) . . . . ?
N9 C17 N10 C22 -0.4(12) . . . . ?
C18 C17 N10 C22 179.5(7) . . . . ?
N9 C17 N10 Ni7 -178.4(6) . . . . ?
C18 C17 N10 Ni7 1.5(8) . . . . ?
N12 C18 N11 C19 1.8(12) . . . . ?
C17 C18 N11 C19 -178.0(7) . . . . ?
N12 C18 N11 Ni6 174.0(6) . . . . ?
C17 C18 N11 Ni6 -5.8(9) . . . . ?
C20 C19 N11 C18 -0.2(13) . . . . ?
C20 C19 N11 Ni6 -171.2(8) . . . . ?
C20 C21 N12 C18 -2.3(12) . . . . ?
C20 C21 N12 Ni7 -170.3(7) . . . . ?
N11 C18 N12 C21 -0.5(12) . . . . ?
C17 C18 N12 C21 179.3(7) . . . . ?
N11 C18 N12 Ni7 169.5(6) . . . . ?
C17 C18 N12 Ni7 -10.7(9) . . . . ?
N14 C25 N13 C32 -1.1(11) . . . . ?
C26 C25 N13 C32 178.6(7) . . . . ?
N14 C25 N13 Ni9 -177.7(5) . . . . ?
C26 C25 N13 Ni9 2.0(8) . . . . ?
C31 C32 N13 C25 3.3(12) . . . . ?
C31 C32 N13 Ni9 179.1(6) . . . . ?
C31 C30 N14 C25 1.3(11) . . . . ?
C31 C30 N14 Ni10 -178.0(6) . . . . ?
N13 C25 N14 C30 -1.2(10) . . . . ?
C26 C25 N14 C30 179.2(6) . . . . ?
N13 C25 N14 Ni10 178.3(5) . . . . ?
C26 C25 N14 Ni10 -1.4(7) . . . . ?
N16 C26 N15 C27 -0.9(11) . . . . ?
C25 C26 N15 C27 179.9(6) . . . . ?
N16 C26 N15 Ni9 -171.2(5) . . . . ?
C25 C26 N15 Ni9 9.6(8) . . . . ?
C28 C27 N15 C26 -1.0(11) . . . . ?
C28 C27 N15 Ni9 167.5(6) . . . . ?
N15 C26 N16 C29 2.6(10) . . . . ?
C25 C26 N16 C29 -178.1(6) . . . . ?
N15 C26 N16 Ni10 -166.7(6) . . . . ?
C25 C26 N16 Ni10 12.5(7) . . . . ?
C28 C29 N16 C26 -2.5(11) . . . . ?
C28 C29 N16 Ni10 164.5(6) . . . . ?

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
O1 H1B O38 0.99 2.07 2.992(7) 154.3 .
O2 H2AL O38 0.99 2.17 3.157(7) 173.4 .
O4 H4A O40 1.00 1.78 2.659(7) 145.0 .
O5 H5A O62 0.99 2.06 2.954(7) 149.4 .
O6 H6B O63 0.99 2.34 2.892(7) 114.4 .
O8 H8A O64 1.00 1.78 2.639(7) 142.3 .
O18 H18 O1 0.84 1.75 2.584(8) 170.2 .
O42 H42 O5 0.84 1.75 2.574(8) 167.6 .
O9 H9B O86 0.99 2.07 2.973(7) 150.1 .
O10 H10S O87 0.99 2.43 2.983(7) 114.4 .
O12 H12S O88 1.00 1.77 2.635(8) 142.5 .
O13 H13S O110 0.99 2.09 3.015(7) 155.2 .
O16 H16S O112 1.00 1.77 2.643(7) 144.0 .
O66 H66 O9 0.84 1.75 2.573(8) 166.6 .
O90 H90 O13 0.84 1.77 2.595(7) 169.1 .

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 978062'
