# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CIAC-210
_database_code_depnum_ccdc_archive 'CCDC 1043696'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
'[Co28(C40H44S4O4)6(C2N3H2S)8(C4N6H2S2)4(SO4)Cl10(OH)4(CH3OH)4(H2O)6]'
# Excluding the unidentified solvent molecules.
_chemical_melting_point          ?
_chemical_formula_moiety         'C283 H348 Cl10 Co28 N48 O49 S41'
_chemical_formula_sum            'C283 H348 Cl10 Co28 N48 O49 S41'
_chemical_formula_weight         8525.09
# Seven unidentified CH3OH molecules per formula unit 
# i.e. 14 CH3OH molecules per unit
# are included in the calculation.

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      No.11

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

_cell_length_a                   20.9882(3)
_cell_length_b                   43.6525(6)
_cell_length_c                   24.5435(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.6710(10)
_cell_angle_gamma                90.00
_cell_volume                     20897.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9259
_cell_measurement_theta_min      2.2048
_cell_measurement_theta_max      24.7784

_exptl_crystal_description       block
_exptl_crystal_colour            celadon
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8712
_exptl_absorpt_coefficient_mu    1.406
# Seven unidentified CH3OH molecules per formula unit 
# i.e. 14 CH3OH molecules per unit
# are included in the calculation.
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175004
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         21.65
_reflns_number_total             24900
_reflns_number_gt                15910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

eadp s20 s20'
eadp c100 c101 c102 c200 c201 c202
eadp c109 c110 c111 c209 c210 c211
isor 0.01 c130 c131 c75
dfix 1.40 c78 c100
dfix 1.45 c75 c93
dfix 2.40 c94 c96
dfix 2.0 Co16 O20
dfix 2.0 Co15 O25
delu 0.001 Co15 O25
delu 0.005 s23 o13
delu 0.005 Co12 o13
dfix 2.0 Co17 O24
eadp N16 > N18 C131 C132
eadp s19 s19'

In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
The non-hydrogen atoms except those of butyl group, oxygen of methanol, 
some of coordinated Cl and water were refined anisotropically.  
Hydrogen atoms on methanol, waters and sulphydryl can not be
generated and were included in the molecular formula directly. Seven
additional CH3OH were estimated from PLATON squeeze and
thermal gravimetric (TG) analysis and included in the molecular
formula directly.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1634P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24900
_refine_ls_number_parameters     1772
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2600
_refine_ls_wR_factor_gt          0.2396
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.90238(7) 0.59594(3) 0.65195(6) 0.0406(4) Uani 1 1 d . . .
Co2 Co 1.06398(8) 0.57148(4) 0.70299(6) 0.0526(4) Uani 1 1 d . . .
Co3 Co 1.10021(8) 0.62594(4) 0.80069(7) 0.0591(5) Uani 1 1 d . . .
Co4 Co 0.94879(7) 0.65279(3) 0.75145(6) 0.0461(4) Uani 1 1 d . . .
Co5 Co 0.68073(7) 0.60100(3) 0.27237(6) 0.0433(4) Uani 1 1 d . . .
Co6 Co 0.76291(7) 0.56843(3) 0.19546(6) 0.0453(4) Uani 1 1 d . . .
Co7 Co 0.69034(7) 0.62003(3) 0.09116(6) 0.0428(4) Uani 1 1 d . . .
Co8 Co 0.61243(7) 0.65236(3) 0.16563(6) 0.0399(4) Uani 1 1 d . . .
Co9 Co 0.61783(9) 0.7500 0.36121(7) 0.0279(4) Uani 1 2 d S . .
Co10 Co 0.68342(7) 0.68950(3) 0.48005(5) 0.0331(4) Uani 1 1 d . . .
Co11 Co 0.74101(9) 0.7500 0.58763(8) 0.0371(5) Uani 1 2 d S . .
Co12 Co 0.91409(9) 0.7500 0.56321(7) 0.0306(5) Uani 1 2 d SU . .
Co13 Co 0.85013(6) 0.69235(3) 0.45814(5) 0.0297(3) Uani 1 1 d . . .
Co14 Co 0.78059(9) 0.7500 0.34187(7) 0.0260(4) Uani 1 2 d S . .
Co15 Co 0.97907(8) 0.56019(4) 0.43829(6) 0.0598(5) Uani 1 1 d DU . .
Co16 Co 0.62791(19) 0.7500 -0.02238(12) 0.0978(10) Uani 1 2 d SD . .
Co17 Co 1.1416(2) 0.7500 0.92437(17) 0.1451(17) Uani 1 2 d SD . .
S1 S 0.81475(15) 0.56064(6) 0.66007(12) 0.0496(8) Uani 1 1 d . . .
S2 S 1.07948(16) 0.51874(7) 0.74286(12) 0.0581(9) Uani 1 1 d . . .
S3 S 1.15001(17) 0.61002(8) 0.90692(13) 0.0642(9) Uani 1 1 d . . .
S4 S 0.88796(15) 0.65345(7) 0.82236(12) 0.0543(8) Uani 1 1 d . . .
S5 S 0.59589(15) 0.56778(6) 0.29361(12) 0.0500(8) Uani 1 1 d . . .
S6 S 0.73341(14) 0.51385(6) 0.16770(11) 0.0446(7) Uani 1 1 d . . .
S7 S 0.62001(14) 0.59891(6) -0.00738(11) 0.0418(7) Uani 1 1 d . . .
S8 S 0.48580(14) 0.65302(6) 0.12030(12) 0.0441(7) Uani 1 1 d . . .
S9 S 0.49572(18) 0.7500 0.32135(15) 0.0375(9) Uani 1 2 d S . .
S10 S 0.59077(14) 0.66000(6) 0.48994(11) 0.0438(7) Uani 1 1 d . . .
S11 S 0.68222(19) 0.7500 0.65747(16) 0.0425(10) Uani 1 2 d S . .
S12 S 1.04154(18) 0.7500 0.61244(15) 0.0396(9) Uani 1 2 d S . .
S13 S 0.93760(13) 0.66059(5) 0.44503(11) 0.0362(6) Uani 1 1 d . . .
S14 S 0.84146(18) 0.7500 0.27527(14) 0.0328(9) Uani 1 2 d S . .
S15 S 0.7235(2) 0.62903(16) 0.5984(3) 0.186(3) Uani 1 1 d . . .
S16 S 0.5863(2) 0.63258(17) 0.3632(3) 0.201(4) Uani 1 1 d . . .
S17 S 0.5204(2) 0.68788(13) 0.2544(3) 0.161(3) Uani 1 1 d . . .
S18 S 0.7750(2) 0.68671(16) 0.6971(3) 0.177(3) Uani 1 1 d . . .
S19 S 0.9677(4) 0.73082(18) 0.8324(4) 0.108(2) Uani 0.525(5) 1 d P . .
S19' S 0.9720(5) 0.73876(17) 0.7696(4) 0.108(2) Uani 0.475(5) 1 d P . .
S20 S 0.6211(3) 0.73665(11) 0.1415(3) 0.0578(12) Uani 0.507(4) 1 d P . .
S20' S 0.5532(3) 0.73380(13) 0.0861(3) 0.0578(12) Uani 0.493(4) 1 d P . .
S21 S 0.83494(16) 0.56182(8) 0.49238(13) 0.0623(9) Uani 1 1 d . . .
S22 S 0.81010(16) 0.59708(7) 0.43379(12) 0.0575(8) Uani 1 1 d . . .
S23 S 0.76225(17) 0.7500 0.46438(14) 0.0258(8) Uani 1 2 d SU . .
Cl1 Cl 1.01569(13) 0.63122(6) 0.69100(11) 0.0477(7) Uani 1 1 d . . .
Cl2 Cl 0.73716(13) 0.63017(6) 0.20514(11) 0.0453(7) Uani 1 1 d . . .
Cl3 Cl 1.17038(18) 0.57846(9) 0.69103(14) 0.0829(11) Uani 1 1 d . . .
Cl4 Cl 0.86771(15) 0.57340(7) 0.18072(13) 0.0667(9) Uani 1 1 d . . .
Cl5 Cl 1.06396(18) 0.58925(8) 0.43324(17) 0.0862(11) Uani 1 1 d . . .
O1 O 0.9682(3) 0.56537(16) 0.7062(3) 0.0451(18) Uani 1 1 d . . .
O2 O 1.1059(4) 0.58227(17) 0.7866(3) 0.056(2) Uani 1 1 d . . .
O3 O 1.0122(4) 0.62429(15) 0.8155(3) 0.0507(19) Uani 1 1 d . . .
O4 O 0.8832(3) 0.61843(14) 0.7152(3) 0.0402(17) Uani 1 1 d . . .
O5 O 0.6769(3) 0.56588(15) 0.2169(3) 0.0394(17) Uani 1 1 d . . .
O6 O 0.7051(3) 0.57608(14) 0.1109(3) 0.0385(17) Uani 1 1 d . . .
O7 O 0.5995(3) 0.62084(13) 0.1011(3) 0.0361(16) Uani 1 1 d . . .
O8 O 0.5957(3) 0.62048(14) 0.2164(3) 0.0374(17) Uani 1 1 d . . .
O9 O 0.6033(3) 0.71419(13) 0.4149(3) 0.0327(16) Uani 1 1 d . . .
O10 O 0.6778(3) 0.71299(15) 0.5527(3) 0.0406(17) Uani 1 1 d . . .
O11 O 0.9332(3) 0.71401(13) 0.5185(2) 0.0340(16) Uani 1 1 d . . .
O12 O 0.8493(3) 0.71509(12) 0.3836(2) 0.0292(15) Uani 1 1 d . . .
O13 O 0.8292(6) 0.7500 0.4819(5) 0.153(9) Uani 1 2 d SU . .
O14 O 0.7265(4) 0.7500 0.4017(4) 0.044(3) Uani 1 2 d S . .
O15 O 0.7277(6) 0.7367(2) 0.4973(5) 0.031(3) Uani 0.50 1 d P . .
O16 O 0.7674(5) 0.7167(3) 0.4768(5) 0.029(3) Uani 0.50 1 d P . .
O17 O 1.1819(4) 0.63254(19) 0.7689(3) 0.072(2) Uani 1 1 d . . .
O18 O 0.7905(4) 0.62327(16) 0.0888(4) 0.064(2) Uani 1 1 d . . .
O25 O 0.9893(3) 0.51092(15) 0.4218(2) 0.0408(15) Uani 1 1 d DU . .
O19 O 0.7222(8) 0.7500 -0.0142(7) 0.119(5) Uiso 1 2 d S . .
O20 O 0.5203(9) 0.7500 -0.0489(12) 0.254(12) Uiso 1 2 d SD . .
O21 O 1.0647(15) 0.7500 0.9660(13) 0.251(12) Uiso 1 2 d S . .
O22 O 1.2377(9) 0.7500 0.9085(8) 0.152(7) Uiso 1 2 d S . .
O23 O 0.6121(8) 0.7187(4) -0.0929(7) 0.206(7) Uiso 1 1 d . . .
O24 O 1.1820(12) 0.7159(5) 0.9915(9) 0.307(11) Uiso 1 1 d D . .
N1 N 0.8485(4) 0.62838(19) 0.5876(3) 0.042(2) Uani 1 1 d . . .
N2 N 0.7739(4) 0.66227(17) 0.5325(3) 0.0331(19) Uani 1 1 d . . .
N3 N 0.8337(4) 0.66490(16) 0.5224(3) 0.0298(19) Uani 1 1 d . . .
N4 N 0.7612(4) 0.66966(19) 0.4016(3) 0.043(2) Uani 1 1 d . . .
N5 N 0.7019(4) 0.66580(17) 0.4103(3) 0.0319(19) Uani 1 1 d . . .
N6 N 0.7002(4) 0.6357(2) 0.3340(3) 0.044(2) Uani 1 1 d . . .
N7 N 0.7038(4) 0.71889(16) 0.2972(3) 0.0287(18) Uani 1 1 d . . .
N8 N 0.6403(4) 0.71718(16) 0.3022(3) 0.033(2) Uani 1 1 d . . .
N9 N 0.6368(4) 0.68545(18) 0.2300(4) 0.044(2) Uani 1 1 d . . .
N10 N 0.8981(5) 0.68464(19) 0.6858(4) 0.048(2) Uani 1 1 d . . .
N11 N 0.8853(4) 0.71875(17) 0.6166(3) 0.035(2) Uani 1 1 d . . .
N12 N 0.8252(4) 0.71806(19) 0.6264(3) 0.039(2) Uani 1 1 d . . .
N13 N 1.0951(6) 0.6717(3) 0.8170(5) 0.087(4) Uani 1 1 d . . .
N14 N 1.0300(5) 0.6843(2) 0.7935(5) 0.081(3) Uani 1 1 d . . .
N15 N 1.0986(7) 0.7162(3) 0.8598(7) 0.131(6) Uani 1 1 d . . .
N16 N 0.6383(5) 0.6808(2) 0.1067(4) 0.0695(15) Uani 1 1 d . . .
N17 N 0.6710(5) 0.6660(2) 0.0743(5) 0.0695(15) Uani 1 1 d . . .
N18 N 0.6448(5) 0.7139(2) 0.0403(4) 0.0695(15) Uani 1 1 d . . .
N19 N 0.9404(5) 0.5734(2) 0.5925(4) 0.049(2) Uani 1 1 d . . .
N20 N 1.0103(5) 0.57197(19) 0.6136(4) 0.052(2) Uani 1 1 d . . .
N21 N 0.9738(5) 0.56538(19) 0.5165(4) 0.049(2) Uani 1 1 d . . .
N22 N 0.8879(5) 0.5699(2) 0.3765(4) 0.058(3) Uani 1 1 d . . .
N23 N 0.7803(5) 0.5820(2) 0.3203(4) 0.053(2) Uani 1 1 d . . .
N24 N 0.8129(5) 0.5704(2) 0.2850(4) 0.054(3) Uani 1 1 d . . .
C1 C 0.9470(6) 0.5377(3) 0.7095(4) 0.046(3) Uani 1 1 d . . .
C2 C 0.8780(7) 0.5305(2) 0.6934(4) 0.053(3) Uani 1 1 d . . .
C3 C 0.8546(7) 0.5017(3) 0.6999(5) 0.063(3) Uani 1 1 d . . .
H3A H 0.8068 0.4988 0.6904 0.075 Uiso 1 1 calc R . .
C4 C 0.8983(9) 0.4772(3) 0.7198(6) 0.081(4) Uani 1 1 d . . .
C5 C 0.9677(8) 0.4835(3) 0.7331(6) 0.075(4) Uani 1 1 d . . .
H5A H 1.0000 0.4673 0.7466 0.090 Uiso 1 1 calc R . .
C6 C 0.9908(6) 0.5123(3) 0.7271(4) 0.055(3) Uani 1 1 d . . .
C7 C 1.1151(6) 0.5616(3) 0.8306(5) 0.053(3) Uani 1 1 d . . .
C8 C 1.1047(6) 0.5311(3) 0.8166(5) 0.055(3) Uani 1 1 d . . .
C9 C 1.1131(6) 0.5095(3) 0.8619(5) 0.061(3) Uani 1 1 d . . .
H9A H 1.1090 0.4882 0.8531 0.074 Uiso 1 1 calc R . .
C10 C 1.1274(6) 0.5194(3) 0.9201(5) 0.054(3) Uani 1 1 d . . .
C11 C 1.1395(6) 0.5489(3) 0.9317(5) 0.056(3) Uani 1 1 d . . .
H11A H 1.1522 0.5557 0.9711 0.067 Uiso 1 1 calc R . .
C12 C 1.1345(6) 0.5705(3) 0.8884(5) 0.065(4) Uani 1 1 d . . .
C13 C 1.0148(6) 0.6281(3) 0.8699(5) 0.052(3) Uani 1 1 d . . .
C14 C 1.0761(6) 0.6200(3) 0.9200(5) 0.060(3) Uani 1 1 d . . .
C15 C 1.0742(7) 0.6216(3) 0.9756(5) 0.061(4) Uani 1 1 d . . .
H15A H 1.1138 0.6156 1.0079 0.074 Uiso 1 1 calc R . .
C16 C 1.0189(8) 0.6315(3) 0.9864(5) 0.082(4) Uani 1 1 d . . .
C17 C 0.9614(7) 0.6408(3) 0.9396(5) 0.076(4) Uani 1 1 d . . .
H17A H 0.9230 0.6487 0.9466 0.091 Uiso 1 1 calc R . .
C18 C 0.9595(6) 0.6387(3) 0.8826(5) 0.060(3) Uani 1 1 d . . .
C19 C 0.8446(5) 0.6067(2) 0.7432(4) 0.039(3) Uani 1 1 d . . .
C20 C 0.8389(5) 0.6198(2) 0.7919(5) 0.046(3) Uani 1 1 d . . .
C21 C 0.7969(5) 0.6075(3) 0.8194(5) 0.049(3) Uani 1 1 d . . .
H21A H 0.7943 0.6171 0.8532 0.059 Uiso 1 1 calc R . .
C22 C 0.7586(6) 0.5808(3) 0.7971(5) 0.058(3) Uani 1 1 d . A .
C23 C 0.7657(6) 0.5670(3) 0.7486(5) 0.056(3) Uani 1 1 d . . .
H23A H 0.7412 0.5487 0.7330 0.068 Uiso 1 1 calc R . .
C24 C 0.8080(6) 0.5796(3) 0.7230(5) 0.051(3) Uani 1 1 d . . .
C25 C 0.6554(5) 0.5380(2) 0.2268(4) 0.041(3) Uani 1 1 d . . .
C26 C 0.6147(5) 0.5353(2) 0.2587(4) 0.044(3) Uani 1 1 d . . .
C27 C 0.5910(6) 0.5062(2) 0.2675(5) 0.053(3) Uani 1 1 d . . .
H27A H 0.5627 0.5049 0.2899 0.063 Uiso 1 1 calc R . .
C28 C 0.6075(5) 0.4790(2) 0.2443(5) 0.047(3) Uani 1 1 d . . .
C29 C 0.6495(5) 0.4833(3) 0.2136(4) 0.043(3) Uani 1 1 d . . .
H29A H 0.6630 0.4658 0.1976 0.051 Uiso 1 1 calc R . .
C30 C 0.6732(5) 0.5111(2) 0.2046(5) 0.042(3) Uani 1 1 d . . .
C31 C 0.6721(5) 0.5536(2) 0.0755(4) 0.036(3) Uani 1 1 d . . .
C32 C 0.6797(5) 0.5231(2) 0.0924(4) 0.039(3) Uani 1 1 d . . .
C33 C 0.6516(5) 0.4995(2) 0.0535(4) 0.043(3) Uani 1 1 d . . .
H33A H 0.6594 0.4789 0.0666 0.051 Uiso 1 1 calc R . .
C34 C 0.6123(5) 0.5058(2) -0.0040(5) 0.042(3) Uani 1 1 d . B .
C35 C 0.6013(5) 0.5363(2) -0.0220(4) 0.042(3) Uani 1 1 d . . .
H35A H 0.5739 0.5411 -0.0615 0.051 Uiso 1 1 calc R . .
C36 C 0.6308(5) 0.5599(2) 0.0181(4) 0.037(3) Uani 1 1 d . . .
C37 C 0.5431(5) 0.6221(2) 0.0521(4) 0.039(3) Uani 1 1 d . . .
C38 C 0.5418(6) 0.6111(2) -0.0014(4) 0.042(3) Uani 1 1 d . . .
C39 C 0.4807(6) 0.6130(2) -0.0509(5) 0.056(3) Uani 1 1 d . . .
H39A H 0.4801 0.6048 -0.0870 0.067 Uiso 1 1 calc R . .
C40 C 0.4218(6) 0.6261(3) -0.0495(5) 0.053(3) Uani 1 1 d . . .
C41 C 0.4226(6) 0.6376(3) 0.0042(5) 0.052(3) Uani 1 1 d . . .
H41A H 0.3826 0.6466 0.0067 0.063 Uiso 1 1 calc R . .
C42 C 0.4829(5) 0.6358(2) 0.0539(4) 0.041(3) Uani 1 1 d . . .
C43 C 0.5337(5) 0.6090(2) 0.2052(4) 0.033(2) Uani 1 1 d . . .
C44 C 0.4762(5) 0.6220(2) 0.1629(5) 0.040(3) Uani 1 1 d . . .
C45 C 0.4108(5) 0.6108(3) 0.1555(5) 0.052(3) Uani 1 1 d . . .
H45A H 0.3726 0.6199 0.1255 0.062 Uiso 1 1 calc R . .
C46 C 0.3977(6) 0.5881(3) 0.1878(6) 0.056(3) Uani 1 1 d . . .
C47 C 0.4588(6) 0.5733(2) 0.2308(5) 0.052(3) Uani 1 1 d . . .
H47A H 0.4538 0.5564 0.2532 0.063 Uiso 1 1 calc R . .
C48 C 0.5236(5) 0.5841(2) 0.2383(4) 0.040(3) Uani 1 1 d . . .
C49 C 0.5410(5) 0.7046(2) 0.4052(4) 0.035(2) Uani 1 1 d . . .
C50 C 0.4827(5) 0.7190(2) 0.3631(5) 0.041(3) Uani 1 1 d . . .
C51 C 0.4165(5) 0.7104(2) 0.3521(5) 0.052(3) Uani 1 1 d . . .
H51A H 0.3799 0.7210 0.3234 0.062 Uiso 1 1 calc R . .
C52 C 0.4022(5) 0.6859(3) 0.3831(5) 0.052(3) Uani 1 1 d . C .
C53 C 0.4572(6) 0.6714(3) 0.4254(5) 0.048(3) Uani 1 1 d . . .
H53A H 0.4494 0.6550 0.4476 0.057 Uiso 1 1 calc R . .
C54 C 0.5226(5) 0.6808(2) 0.4350(4) 0.042(3) Uani 1 1 d . . .
C55 C 0.6329(5) 0.7038(3) 0.5762(5) 0.047(3) Uani 1 1 d . . .
C56 C 0.5875(6) 0.6784(2) 0.5530(4) 0.046(3) Uani 1 1 d . . .
C57 C 0.5443(6) 0.6686(3) 0.5796(5) 0.054(3) Uani 1 1 d . . .
H57A H 0.5166 0.6512 0.5639 0.065 Uiso 1 1 calc R . .
C58 C 0.5387(5) 0.6830(3) 0.6286(5) 0.051(3) Uani 1 1 d . . .
C59 C 0.5805(5) 0.7080(3) 0.6503(5) 0.051(3) Uani 1 1 d . . .
H59A H 0.5779 0.7184 0.6833 0.061 Uiso 1 1 calc R . .
C60 C 0.6265(6) 0.7186(2) 0.6259(4) 0.049(3) Uani 1 1 d . . .
C61 C 0.9968(6) 0.7040(2) 0.5315(4) 0.041(3) Uani 1 1 d . . .
C62 C 1.0544(5) 0.7174(2) 0.5732(4) 0.042(3) Uani 1 1 d . . .
C63 C 1.1187(6) 0.7057(3) 0.5850(5) 0.055(3) Uani 1 1 d . . .
H63A H 1.1566 0.7153 0.6141 0.066 Uiso 1 1 calc R . .
C64 C 1.1304(5) 0.6808(3) 0.5567(5) 0.057(3) Uani 1 1 d . . .
C65 C 1.0748(6) 0.6671(3) 0.5162(5) 0.052(3) Uani 1 1 d . . .
H65A H 1.0820 0.6491 0.4974 0.062 Uiso 1 1 calc R . .
C66 C 1.0084(5) 0.6778(2) 0.5008(4) 0.039(3) Uani 1 1 d . . .
C67 C 0.8916(5) 0.7051(2) 0.3578(4) 0.030(2) Uani 1 1 d . . .
C68 C 0.9374(5) 0.6799(2) 0.3818(4) 0.040(3) Uani 1 1 d . . .
C69 C 0.9825(5) 0.6702(2) 0.3560(5) 0.050(3) Uani 1 1 d . . .
H69A H 1.0123 0.6535 0.3730 0.060 Uiso 1 1 calc R . .
C70 C 0.9858(6) 0.6841(2) 0.3057(5) 0.049(3) Uani 1 1 d . . .
C71 C 0.9396(5) 0.7084(2) 0.2821(4) 0.045(3) Uani 1 1 d . . .
H71A H 0.9395 0.7181 0.2474 0.054 Uiso 1 1 calc R . .
C72 C 0.8948(5) 0.7188(2) 0.3069(4) 0.028(2) Uani 1 1 d . . .
C73 C 0.8780(8) 0.4470(3) 0.7386(7) 0.089(4) Uiso 1 1 d . . .
C74 C 1.1302(6) 0.4951(3) 0.9665(5) 0.065(3) Uiso 1 1 d . . .
C75 C 1.0204(9) 0.6323(4) 1.0516(7) 0.109(5) Uiso 1 1 d D . .
C76 C 0.7130(7) 0.5666(3) 0.8273(7) 0.088(4) Uiso 1 1 d . . .
C77 C 0.5820(6) 0.4477(3) 0.2546(5) 0.056(3) Uiso 1 1 d . . .
C78 C 0.5825(5) 0.4798(2) -0.0491(5) 0.051(3) Uiso 1 1 d D . .
C79 C 0.3576(6) 0.6272(3) -0.1057(6) 0.071(4) Uiso 1 1 d . . .
C80 C 0.3263(7) 0.5789(3) 0.1817(6) 0.075(4) Uiso 1 1 d . . .
C81 C 0.3275(6) 0.6763(3) 0.3722(6) 0.072(4) Uiso 1 1 d . . .
C82 C 0.4904(7) 0.6718(3) 0.6580(6) 0.085(4) Uiso 1 1 d . . .
C83 C 1.2014(7) 0.6662(3) 0.5694(6) 0.081(4) Uiso 1 1 d . . .
C84 C 1.0353(7) 0.6730(3) 0.2785(6) 0.084(4) Uiso 1 1 d . . .
C85 C 0.9362(11) 0.4229(5) 0.7609(9) 0.173(9) Uiso 1 1 d . . .
H85A H 0.9185 0.4042 0.7722 0.259 Uiso 1 1 calc R . .
H85B H 0.9737 0.4312 0.7950 0.259 Uiso 1 1 calc R . .
H85C H 0.9533 0.4182 0.7297 0.259 Uiso 1 1 calc R . .
C86 C 0.8625(9) 0.4494(4) 0.7914(8) 0.143(7) Uiso 1 1 d . . .
H86A H 0.8253 0.4642 0.7851 0.214 Uiso 1 1 calc R . .
H86B H 0.9034 0.4563 0.8240 0.214 Uiso 1 1 calc R . .
H86C H 0.8484 0.4293 0.8009 0.214 Uiso 1 1 calc R . .
C87 C 0.8229(10) 0.4371(5) 0.6933(9) 0.153(8) Uiso 1 1 d . . .
H87A H 0.7877 0.4531 0.6818 0.230 Uiso 1 1 calc R . .
H87B H 0.8045 0.4186 0.7050 0.230 Uiso 1 1 calc R . .
H87C H 0.8364 0.4322 0.6600 0.230 Uiso 1 1 calc R . .
C88 C 1.1854(7) 0.4724(3) 0.9749(6) 0.086(4) Uiso 1 1 d . . .
H88A H 1.2299 0.4829 0.9890 0.129 Uiso 1 1 calc R . .
H88B H 1.1784 0.4623 0.9375 0.129 Uiso 1 1 calc R . .
H88C H 1.1844 0.4571 1.0038 0.129 Uiso 1 1 calc R . .
C89 C 1.1389(8) 0.5089(4) 1.0237(6) 0.104(5) Uiso 1 1 d . . .
H89A H 1.1835 0.5192 1.0398 0.156 Uiso 1 1 calc R . .
H89B H 1.1366 0.4928 1.0508 0.156 Uiso 1 1 calc R . .
H89C H 1.1024 0.5239 1.0186 0.156 Uiso 1 1 calc R . .
C90 C 1.0597(7) 0.4790(3) 0.9452(7) 0.102(5) Uiso 1 1 d . . .
H90A H 1.0597 0.4631 0.9736 0.153 Uiso 1 1 calc R . .
H90B H 1.0510 0.4694 0.9070 0.153 Uiso 1 1 calc R . .
H90C H 1.0238 0.4940 0.9417 0.153 Uiso 1 1 calc R . .
C91 C 1.0894(12) 0.6320(6) 1.0946(11) 0.200(10) Uiso 1 1 d . . .
H91A H 1.0880 0.6324 1.1340 0.299 Uiso 1 1 calc R . .
H91B H 1.1144 0.6500 1.0890 0.299 Uiso 1 1 calc R . .
H91C H 1.1128 0.6133 1.0898 0.299 Uiso 1 1 calc R . .
C92 C 0.9901(9) 0.6598(4) 1.0648(8) 0.139(7) Uiso 1 1 d . . .
H92A H 0.9914 0.6587 1.1051 0.208 Uiso 1 1 calc R . .
H92B H 0.9424 0.6615 1.0376 0.208 Uiso 1 1 calc R . .
H92C H 1.0159 0.6778 1.0607 0.208 Uiso 1 1 calc R . .
C93 C 0.9814(14) 0.6074(6) 1.0611(13) 0.256(14) Uiso 1 1 d D . .
H93A H 0.9820 0.6084 1.1012 0.383 Uiso 1 1 calc R . .
H93B H 1.0015 0.5880 1.0554 0.383 Uiso 1 1 calc R . .
H93C H 0.9340 0.6088 1.0331 0.383 Uiso 1 1 calc R . .
C94 C 0.7524(11) 0.5336(5) 0.8555(10) 0.063(9) Uiso 0.47(2) 1 d PD A 1
H94A H 0.7926 0.5309 0.8448 0.095 Uiso 0.47(2) 1 calc PR A 1
H94B H 0.7206 0.5165 0.8399 0.095 Uiso 0.47(2) 1 calc PR A 1
H94C H 0.7669 0.5341 0.8983 0.095 Uiso 0.47(2) 1 calc PR A 1
C95 C 0.7364(12) 0.5815(5) 0.8905(10) 0.193(10) Uiso 1 1 d . A 1
H95A H 0.7191 0.6026 0.8872 0.290 Uiso 1 1 calc R A 1
H95B H 0.7866 0.5817 0.9083 0.290 Uiso 1 1 calc R A 1
H95C H 0.7179 0.5695 0.9150 0.290 Uiso 1 1 calc R A 1
C96 C 0.6494(11) 0.5477(6) 0.7835(10) 0.207(11) Uiso 1 1 d D A 1
H96A H 0.6141 0.5619 0.7595 0.311 Uiso 1 1 calc R A 1
H96B H 0.6303 0.5347 0.8063 0.311 Uiso 1 1 calc R A 1
H96C H 0.6649 0.5348 0.7581 0.311 Uiso 1 1 calc R A 1
C94' C 0.6531(13) 0.5915(6) 0.8197(12) 0.091(10) Uiso 0.53(2) 1 d P A 2
H94D H 0.6586 0.6089 0.7964 0.137 Uiso 0.53(2) 1 calc PR A 2
H94E H 0.6563 0.5988 0.8584 0.137 Uiso 0.53(2) 1 calc PR A 2
H94F H 0.6083 0.5820 0.7997 0.137 Uiso 0.53(2) 1 calc PR A 2
C97 C 0.5400(6) 0.4491(3) 0.2961(5) 0.078(4) Uiso 1 1 d . . .
H97A H 0.5014 0.4632 0.2797 0.118 Uiso 1 1 calc R . .
H97B H 0.5698 0.4562 0.3350 0.118 Uiso 1 1 calc R . .
H97C H 0.5226 0.4286 0.2993 0.118 Uiso 1 1 calc R . .
C98 C 0.6418(7) 0.4259(3) 0.2814(6) 0.088(4) Uiso 1 1 d . . .
H98A H 0.6686 0.4248 0.2561 0.133 Uiso 1 1 calc R . .
H98B H 0.6244 0.4055 0.2851 0.133 Uiso 1 1 calc R . .
H98C H 0.6711 0.4334 0.3202 0.133 Uiso 1 1 calc R . .
C99 C 0.5339(6) 0.4358(3) 0.1947(5) 0.078(4) Uiso 1 1 d . . .
H99A H 0.5588 0.4348 0.1679 0.117 Uiso 1 1 calc R . .
H99B H 0.4947 0.4497 0.1786 0.117 Uiso 1 1 calc R . .
H99C H 0.5175 0.4153 0.1994 0.117 Uiso 1 1 calc R . .
C100 C 0.6412(10) 0.4588(5) -0.0440(10) 0.066(3) Uiso 0.519(9) 1 d PD B 1
H10A H 0.6846 0.4687 -0.0204 0.099 Uiso 0.519(9) 1 calc PR B 1
H10B H 0.6411 0.4543 -0.0832 0.099 Uiso 0.519(9) 1 calc PR B 1
H10C H 0.6364 0.4396 -0.0251 0.099 Uiso 0.519(9) 1 calc PR B 1
C101 C 0.5478(13) 0.4885(5) -0.1092(10) 0.066(3) Uiso 0.519(9) 1 d P B 1
H10D H 0.5816 0.4921 -0.1274 0.099 Uiso 0.519(9) 1 calc PR B 1
H10E H 0.5218 0.5074 -0.1110 0.099 Uiso 0.519(9) 1 calc PR B 1
H10F H 0.5163 0.4722 -0.1302 0.099 Uiso 0.519(9) 1 calc PR B 1
C102 C 0.5380(12) 0.4591(5) -0.0266(10) 0.066(3) Uiso 0.519(9) 1 d P B 1
H10G H 0.5677 0.4458 0.0046 0.099 Uiso 0.519(9) 1 calc PR B 1
H10H H 0.5080 0.4465 -0.0589 0.099 Uiso 0.519(9) 1 calc PR B 1
H10I H 0.5101 0.4718 -0.0112 0.099 Uiso 0.519(9) 1 calc PR B 1
C200 C 0.5953(13) 0.4509(6) -0.0267(11) 0.066(3) Uiso 0.481(9) 1 d P B 2
H20A H 0.6450 0.4477 -0.0090 0.099 Uiso 0.481(9) 1 calc PR B 2
H20B H 0.5751 0.4360 -0.0583 0.099 Uiso 0.481(9) 1 calc PR B 2
H20C H 0.5751 0.4483 0.0032 0.099 Uiso 0.481(9) 1 calc PR B 2
C201 C 0.6022(14) 0.4856(6) -0.1031(11) 0.066(3) Uiso 0.481(9) 1 d P B 2
H20D H 0.6521 0.4844 -0.0914 0.099 Uiso 0.481(9) 1 calc PR B 2
H20E H 0.5864 0.5060 -0.1191 0.099 Uiso 0.481(9) 1 calc PR B 2
H20F H 0.5806 0.4701 -0.1332 0.099 Uiso 0.481(9) 1 calc PR B 2
C202 C 0.4994(12) 0.4820(6) -0.0769(11) 0.066(3) Uiso 0.481(9) 1 d P B 2
H20G H 0.4848 0.5018 -0.0669 0.099 Uiso 0.481(9) 1 calc PR B 2
H20H H 0.4797 0.4655 -0.0611 0.099 Uiso 0.481(9) 1 calc PR B 2
H20I H 0.4835 0.4800 -0.1197 0.099 Uiso 0.481(9) 1 calc PR B 2
C103 C 0.3226(7) 0.5953(3) -0.1179(6) 0.081(4) Uiso 1 1 d . . .
H10J H 0.3543 0.5802 -0.1235 0.122 Uiso 1 1 calc R . .
H10K H 0.2810 0.5963 -0.1534 0.122 Uiso 1 1 calc R . .
H10L H 0.3105 0.5892 -0.0845 0.122 Uiso 1 1 calc R . .
C104 C 0.3739(7) 0.6375(3) -0.1559(6) 0.084(4) Uiso 1 1 d . . .
H10M H 0.4069 0.6233 -0.1621 0.126 Uiso 1 1 calc R . .
H10N H 0.3939 0.6581 -0.1482 0.126 Uiso 1 1 calc R . .
H10O H 0.3319 0.6379 -0.1911 0.126 Uiso 1 1 calc R . .
C105 C 0.3049(7) 0.6508(3) -0.0968(6) 0.085(4) Uiso 1 1 d . . .
H10P H 0.3258 0.6712 -0.0892 0.127 Uiso 1 1 calc R . .
H10Q H 0.2931 0.6443 -0.0634 0.127 Uiso 1 1 calc R . .
H10R H 0.2633 0.6514 -0.1323 0.127 Uiso 1 1 calc R . .
C106 C 0.3039(11) 0.6032(5) 0.2196(10) 0.179(9) Uiso 1 1 d . . .
H10S H 0.3342 0.6014 0.2609 0.268 Uiso 1 1 calc R . .
H10T H 0.2565 0.5991 0.2157 0.268 Uiso 1 1 calc R . .
H10U H 0.3073 0.6239 0.2056 0.268 Uiso 1 1 calc R . .
C107 C 0.2746(9) 0.5835(5) 0.1191(8) 0.148(7) Uiso 1 1 d . . .
H10V H 0.2852 0.5693 0.0926 0.222 Uiso 1 1 calc R . .
H10W H 0.2773 0.6046 0.1067 0.222 Uiso 1 1 calc R . .
H10X H 0.2282 0.5794 0.1180 0.222 Uiso 1 1 calc R . .
C108 C 0.3241(8) 0.5450(3) 0.1981(7) 0.101(5) Uiso 1 1 d . . .
H10Y H 0.3376 0.5321 0.1714 0.151 Uiso 1 1 calc R . .
H10Z H 0.2775 0.5396 0.1947 0.151 Uiso 1 1 calc R . .
H11B H 0.3559 0.5417 0.2385 0.151 Uiso 1 1 calc R . .
C109 C 0.2894(10) 0.6705(5) 0.3082(8) 0.086(4) Uiso 0.701(13) 1 d P C 1
H11C H 0.3062 0.6515 0.2968 0.130 Uiso 0.701(13) 1 calc PR C 1
H11D H 0.2967 0.6876 0.2854 0.130 Uiso 0.701(13) 1 calc PR C 1
H11E H 0.2403 0.6685 0.3005 0.130 Uiso 0.701(13) 1 calc PR C 1
C110 C 0.2922(10) 0.7021(5) 0.3940(10) 0.086(4) Uiso 0.701(13) 1 d P C 1
H11F H 0.3031 0.6998 0.4362 0.130 Uiso 0.701(13) 1 calc PR C 1
H11G H 0.2424 0.7009 0.3732 0.130 Uiso 0.701(13) 1 calc PR C 1
H11H H 0.3087 0.7221 0.3864 0.130 Uiso 0.701(13) 1 calc PR C 1
C111 C 0.3234(11) 0.6451(5) 0.3992(10) 0.086(4) Uiso 0.701(13) 1 d P C 1
H11I H 0.3643 0.6331 0.4031 0.130 Uiso 0.701(13) 1 calc PR C 1
H11J H 0.2824 0.6342 0.3738 0.130 Uiso 0.701(13) 1 calc PR C 1
H11K H 0.3210 0.6481 0.4380 0.130 Uiso 0.701(13) 1 calc PR C 1
C209 C 0.319(2) 0.6453(11) 0.344(2) 0.086(4) Uiso 0.299(13) 1 d P C 2
H20J H 0.3585 0.6324 0.3654 0.130 Uiso 0.299(13) 1 calc PR C 2
H20K H 0.3157 0.6475 0.3032 0.130 Uiso 0.299(13) 1 calc PR C 2
H20L H 0.2770 0.6356 0.3445 0.130 Uiso 0.299(13) 1 calc PR C 2
C210 C 0.277(2) 0.7079(11) 0.354(2) 0.086(4) Uiso 0.299(13) 1 d P C 2
H21B H 0.2831 0.7183 0.3206 0.130 Uiso 0.299(13) 1 calc PR C 2
H21C H 0.2891 0.7218 0.3872 0.130 Uiso 0.299(13) 1 calc PR C 2
H21D H 0.2286 0.7017 0.3423 0.130 Uiso 0.299(13) 1 calc PR C 2
C211 C 0.323(2) 0.6608(12) 0.425(2) 0.086(4) Uiso 0.299(13) 1 d P C 2
H21E H 0.3518 0.6425 0.4347 0.130 Uiso 0.299(13) 1 calc PR C 2
H21F H 0.2750 0.6549 0.4172 0.130 Uiso 0.299(13) 1 calc PR C 2
H21G H 0.3381 0.6750 0.4586 0.130 Uiso 0.299(13) 1 calc PR C 2
C112 C 0.4387(8) 0.6492(4) 0.6222(7) 0.122(6) Uiso 1 1 d . . .
H11L H 0.4092 0.6589 0.5855 0.183 Uiso 1 1 calc R . .
H11M H 0.4106 0.6423 0.6441 0.183 Uiso 1 1 calc R . .
H11N H 0.4622 0.6316 0.6134 0.183 Uiso 1 1 calc R . .
C113 C 0.4540(11) 0.6973(5) 0.6747(9) 0.174(9) Uiso 1 1 d . . .
H11O H 0.4236 0.7077 0.6393 0.261 Uiso 1 1 calc R . .
H11P H 0.4876 0.7119 0.6996 0.261 Uiso 1 1 calc R . .
H11Q H 0.4268 0.6890 0.6963 0.261 Uiso 1 1 calc R . .
C114 C 0.5383(12) 0.6556(6) 0.7183(10) 0.199(10) Uiso 1 1 d . . .
H11R H 0.5097 0.6479 0.7392 0.298 Uiso 1 1 calc R . .
H11S H 0.5713 0.6705 0.7430 0.298 Uiso 1 1 calc R . .
H11T H 0.5630 0.6384 0.7094 0.298 Uiso 1 1 calc R . .
C115 C 1.1998(8) 0.6320(4) 0.5872(7) 0.114(5) Uiso 1 1 d . . .
H11U H 1.1904 0.6310 0.6235 0.171 Uiso 1 1 calc R . .
H11V H 1.2442 0.6225 0.5936 0.171 Uiso 1 1 calc R . .
H11W H 1.1636 0.6212 0.5559 0.171 Uiso 1 1 calc R . .
C116 C 1.2575(8) 0.6826(4) 0.6177(7) 0.111(5) Uiso 1 1 d . . .
H11X H 1.2593 0.7041 0.6065 0.166 Uiso 1 1 calc R . .
H11Y H 1.3016 0.6728 0.6240 0.166 Uiso 1 1 calc R . .
H11Z H 1.2481 0.6818 0.6539 0.166 Uiso 1 1 calc R . .
C117 C 1.2176(8) 0.6664(4) 0.5134(7) 0.123(6) Uiso 1 1 d . . .
H12A H 1.2209 0.6877 0.5017 0.184 Uiso 1 1 calc R . .
H12B H 1.1809 0.6559 0.4819 0.184 Uiso 1 1 calc R . .
H12C H 1.2612 0.6559 0.5207 0.184 Uiso 1 1 calc R . .
C118 C 1.0973(7) 0.6562(3) 0.3211(6) 0.093(5) Uiso 1 1 d . . .
H12D H 1.1244 0.6702 0.3520 0.140 Uiso 1 1 calc R . .
H12E H 1.1256 0.6484 0.3000 0.140 Uiso 1 1 calc R . .
H12F H 1.0817 0.6389 0.3386 0.140 Uiso 1 1 calc R . .
C119 C 1.0637(14) 0.6980(7) 0.2527(12) 0.240(13) Uiso 1 1 d . . .
H12G H 1.0902 0.7122 0.2838 0.360 Uiso 1 1 calc R . .
H12H H 1.0259 0.7091 0.2233 0.360 Uiso 1 1 calc R . .
H12I H 1.0935 0.6892 0.2341 0.360 Uiso 1 1 calc R . .
C120 C 0.9951(9) 0.6506(4) 0.2300(8) 0.149(7) Uiso 1 1 d . . .
H12J H 0.9774 0.6339 0.2469 0.224 Uiso 1 1 calc R . .
H12K H 1.0253 0.6423 0.2113 0.224 Uiso 1 1 calc R . .
H12L H 0.9566 0.6614 0.2007 0.224 Uiso 1 1 calc R . .
C121 C 0.7857(5) 0.6404(3) 0.5718(5) 0.046(3) Uani 1 1 d . . .
C122 C 0.8761(5) 0.6441(2) 0.5570(4) 0.036(2) Uani 1 1 d . . .
H12M H 0.9217 0.6410 0.5590 0.043 Uiso 1 1 calc R . .
C123 C 0.6661(5) 0.6458(3) 0.3696(5) 0.051(3) Uani 1 1 d . . .
C124 C 0.7579(5) 0.6513(2) 0.3555(4) 0.043(3) Uani 1 1 d . . .
H12N H 0.7935 0.6499 0.3405 0.051 Uiso 1 1 calc R . .
C125 C 0.6019(5) 0.6978(2) 0.2625(5) 0.044(3) Uani 1 1 d . . .
C126 C 0.6974(5) 0.7003(2) 0.2532(5) 0.040(3) Uani 1 1 d . . .
H12O H 0.7332 0.6975 0.2387 0.048 Uiso 1 1 calc R . .
C127 C 0.8348(5) 0.6974(3) 0.6686(5) 0.046(3) Uani 1 1 d . . .
C128 C 0.9263(6) 0.6989(2) 0.6517(5) 0.046(3) Uani 1 1 d . . .
H12P H 0.9714 0.6950 0.6532 0.055 Uiso 1 1 calc R . .
C129 C 1.1308(8) 0.6915(4) 0.8525(7) 0.097(5) Uani 1 1 d . . .
H12Q H 1.1786 0.6888 0.8731 0.117 Uiso 1 1 calc R . .
C130 C 1.0365(10) 0.7098(5) 0.8181(9) 0.127(6) Uani 1 1 d U . .
C131 C 0.6259(7) 0.7090(3) 0.0860(6) 0.0695(15) Uani 1 1 d U . .
C132 C 0.6725(7) 0.6866(2) 0.0363(6) 0.0695(15) Uani 1 1 d . . .
H13A H 0.6919 0.6826 0.0076 0.083 Uiso 1 1 calc R . .
C133 C 1.0299(6) 0.5678(2) 0.5679(5) 0.052(3) Uani 1 1 d . . .
H13B H 1.0762 0.5667 0.5707 0.063 Uiso 1 1 calc R . .
C134 C 0.9202(6) 0.5685(2) 0.5344(5) 0.050(3) Uani 1 1 d . . .
C135 C 0.8262(6) 0.5816(2) 0.3740(4) 0.049(3) Uani 1 1 d . . .
C136 C 0.8733(7) 0.5628(3) 0.3196(5) 0.065(4) Uani 1 1 d . . .
H13C H 0.9053 0.5529 0.3063 0.078 Uiso 1 1 calc R . .
C137 C 1.1820(8) 0.6584(4) 0.7394(7) 0.114(6) Uiso 1 1 d . . .
H13D H 1.2218 0.6585 0.7276 0.172 Uiso 1 1 calc R . .
H13E H 1.1845 0.6762 0.7646 0.172 Uiso 1 1 calc R . .
H13F H 1.1398 0.6596 0.7045 0.172 Uiso 1 1 calc R . .
C138 C 0.7989(17) 0.6183(8) 0.0367(15) 0.309(19) Uiso 1 1 d . . .
H13G H 0.8474 0.6208 0.0425 0.464 Uiso 1 1 calc R . .
H13H H 0.7714 0.6332 0.0076 0.464 Uiso 1 1 calc R . .
H13I H 0.7840 0.5975 0.0229 0.464 Uiso 1 1 calc R . .


_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
Co1 O4 2.000(6) . ?
Co1 O1 2.026(6) . ?
Co1 N1 2.111(8) . ?
Co1 N19 2.144(9) . ?
Co1 S1 2.463(3) . ?
Co1 Cl1 2.695(3) . ?
Co2 O2 1.969(7) . ?
Co2 O1 2.059(7) . ?
Co2 N20 2.063(9) . ?
Co2 Cl3 2.377(4) . ?
Co2 S2 2.475(3) . ?
Co3 O2 1.949(8) . ?
Co3 O3 2.012(7) . ?
Co3 N13 2.049(12) . ?
Co3 O17 2.150(8) . ?
Co3 S3 2.522(3) . ?
Co3 Cl1 2.631(3) . ?
Co4 O4 2.008(7) . ?
Co4 O3 2.060(7) . ?
Co4 N10 2.097(9) . ?
Co4 N14 2.135(10) . ?
Co4 S4 2.510(3) . ?
Co4 Cl1 2.569(3) . ?
Co5 O8 1.996(7) . ?
Co5 O5 2.032(6) . ?
Co5 N6 2.071(8) . ?
Co5 N23 2.151(9) . ?
Co5 S5 2.496(3) . ?
Co5 Cl2 2.682(3) . ?
Co6 O6 2.007(6) . ?
Co6 N24 2.059(9) . ?
Co6 O5 2.061(7) . ?
Co6 Cl4 2.367(3) . ?
Co6 S6 2.493(3) . ?
Co7 O6 1.975(6) . ?
Co7 O7 2.008(6) . ?
Co7 N17 2.060(9) . ?
Co7 O18 2.128(7) . ?
Co7 S7 2.498(3) . ?
Co7 Cl2 2.638(3) . ?
Co8 O8 1.985(6) . ?
Co8 O7 2.040(6) . ?
Co8 N9 2.061(8) . ?
Co8 N16 2.122(9) . ?
Co8 S8 2.474(3) . ?
Co8 Cl2 2.619(3) . ?
Co9 O14 2.125(9) . ?
Co9 O9 2.138(6) 4_575 ?
Co9 O9 2.138(6) . ?
Co9 N8 2.209(7) . ?
Co9 N8 2.209(7) 4_575 ?
Co9 S9 2.382(4) . ?
Co10 O10 2.097(6) . ?
Co10 O9 2.135(6) . ?
Co10 O16 2.151(11) . ?
Co10 N5 2.154(8) . ?
Co10 N2 2.207(8) . ?
Co10 O15 2.235(10) . ?
Co10 S10 2.418(3) . ?
Co11 O10 2.066(7) . ?
Co11 O10 2.066(7) 4_575 ?
Co11 N12 2.175(8) 4_575 ?
Co11 N12 2.175(8) . ?
Co11 O15 2.207(11) . ?
Co11 O15 2.207(11) 4_575 ?
Co11 S11 2.454(4) . ?
Co12 O11 2.039(6) . ?
Co12 O11 2.039(6) 4_575 ?
Co12 N11 2.127(8) 4_575 ?
Co12 N11 2.127(8) . ?
Co12 O13 2.129(12) . ?
Co12 S12 2.496(4) . ?
Co13 O11 2.055(6) . ?
Co13 O12 2.077(6) . ?
Co13 N3 2.108(7) . ?
Co13 N4 2.115(8) . ?
Co13 O16 2.222(11) . ?
Co13 S13 2.415(3) . ?
Co14 N7 2.083(8) . ?
Co14 N7 2.083(7) 4_575 ?
Co14 O12 2.088(6) 4_575 ?
Co14 O12 2.088(6) . ?
Co14 O14 2.163(9) . ?
Co14 S14 2.418(4) . ?
Co15 N21 1.976(9) . ?
Co15 N22 1.999(9) . ?
Co15 O25 2.213(7) . ?
Co15 Cl5 2.228(4) . ?
Co16 O19 1.914(15) . ?
Co16 O20 2.107(17) . ?
Co16 O23 2.133(17) . ?
Co16 O23 2.133(17) 4_575 ?
Co16 N18 2.140(10) 4_575 ?
Co16 N18 2.140(10) . ?
Co17 N15 2.109(13) . ?
Co17 N15 2.109(13) 4_575 ?
Co17 O24 2.150(16) 4_575 ?
Co17 O24 2.150(16) . ?
Co17 O22 2.192(19) . ?
Co17 O21 2.21(3) . ?
S1 C24 1.803(12) . ?
S1 C2 1.834(11) . ?
S2 C8 1.771(11) . ?
S2 C6 1.777(13) . ?
S3 C14 1.752(12) . ?
S3 C12 1.783(14) . ?
S4 C20 1.791(11) . ?
S4 C18 1.792(12) . ?
S5 C48 1.769(10) . ?
S5 C26 1.776(10) . ?
S6 C30 1.810(10) . ?
S6 C32 1.819(10) . ?
S7 C38 1.783(11) . ?
S7 C36 1.800(10) . ?
S8 C44 1.767(11) . ?
S8 C42 1.776(10) . ?
S9 C50 1.779(10) 4_575 ?
S9 C50 1.779(10) . ?
S10 C56 1.767(11) . ?
S10 C54 1.806(10) . ?
S11 C60 1.781(11) . ?
S11 C60 1.781(10) 4_575 ?
S12 C62 1.796(10) . ?
S12 C62 1.796(10) 4_575 ?
S13 C68 1.765(10) . ?
S13 C66 1.774(10) . ?
S14 C72 1.753(9) 4_575 ?
S14 C72 1.753(9) . ?
S15 C121 1.735(10) . ?
S16 C123 1.721(11) . ?
S17 C125 1.706(10) . ?
S18 C127 1.712(11) . ?
S19 S19' 1.613(12) . ?
S19 S19 1.674(15) 4_575 ?
S19 C130 1.85(2) . ?
S19 S19' 2.060(12) 4_575 ?
S19' S19' 0.982(15) 4_575 ?
S19' C130 1.91(2) . ?
S19' S19 2.060(12) 4_575 ?
S20 S20 1.165(10) 4_575 ?
S20 S20' 1.568(9) . ?
S20 C131 1.851(12) . ?
S20 S20' 2.026(8) 4_575 ?
S20' S20' 1.414(11) 4_575 ?
S20' C131 1.872(14) . ?
S20' S20 2.026(8) 4_575 ?
S21 C134 1.729(11) . ?
S21 S22 2.038(4) . ?
S22 C135 1.759(11) . ?
S23 O13 1.308(12) . ?
S23 O15 1.397(11) 4_575 ?
S23 O15 1.397(11) . ?
S23 O14 1.441(9) . ?
S23 O16 1.481(12) 4_575 ?
S23 O16 1.481(12) . ?
O1 C1 1.298(12) . ?
O2 C7 1.364(12) . ?
O3 C13 1.327(12) . ?
O4 C19 1.342(11) . ?
O5 C25 1.352(11) . ?
O6 C31 1.325(10) . ?
O7 C37 1.341(11) . ?
O8 C43 1.325(11) . ?
O9 C49 1.309(10) . ?
O10 C55 1.335(12) . ?
O11 C61 1.327(11) . ?
O12 C67 1.338(10) . ?
O15 O15 1.16(2) 4_575 ?
O15 O16 1.423(15) . ?
O17 C137 1.343(17) . ?
O18 C138 1.37(3) . ?
N1 C122 1.301(11) . ?
N1 C121 1.338(12) . ?
N2 C121 1.311(11) . ?
N2 N3 1.373(10) . ?
N3 C122 1.334(11) . ?
N4 N5 1.348(10) . ?
N4 C124 1.369(12) . ?
N5 C123 1.332(12) . ?
N6 C124 1.318(12) . ?
N6 C123 1.390(12) . ?
N7 C126 1.318(11) . ?
N7 N8 1.384(10) . ?
N8 C125 1.315(11) . ?
N9 C126 1.352(12) . ?
N9 C125 1.378(12) . ?
N10 C128 1.342(12) . ?
N10 C127 1.357(12) . ?
N11 C128 1.298(12) . ?
N11 N12 1.369(10) . ?
N12 C127 1.331(12) . ?
N13 C129 1.259(16) . ?
N13 N14 1.385(13) . ?
N14 C130 1.250(19) . ?
N15 C129 1.318(17) . ?
N15 C130 1.356(19) . ?
N16 C131 1.323(14) . ?
N16 N17 1.385(12) . ?
N17 C132 1.306(14) . ?
N18 C131 1.335(13) . ?
N18 C132 1.344(13) . ?
N19 C134 1.346(13) . ?
N19 N20 1.366(11) . ?
N20 C133 1.341(12) . ?
N21 C134 1.357(13) . ?
N21 C133 1.376(12) . ?
N22 C136 1.351(13) . ?
N22 C135 1.371(13) . ?
N23 C135 1.314(12) . ?
N23 N24 1.383(11) . ?
N24 C136 1.282(13) . ?
C1 C2 1.389(15) . ?
C1 C6 1.404(15) . ?
C2 C3 1.378(15) . ?
C3 C4 1.377(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(18) . ?
C4 C73 1.508(18) . ?
C5 C6 1.376(16) . ?
C5 H5A 0.9500 . ?
C7 C8 1.373(15) . ?
C7 C12 1.380(15) . ?
C8 C9 1.419(15) . ?
C9 C10 1.414(15) . ?
C9 H9A 0.9500 . ?
C10 C11 1.324(15) . ?
C10 C74 1.542(16) . ?
C11 C12 1.393(15) . ?
C11 H11A 0.9500 . ?
C13 C18 1.387(15) . ?
C13 C14 1.459(15) . ?
C14 C15 1.381(15) . ?
C15 C16 1.353(17) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(17) . ?
C16 C75 1.59(2) . ?
C17 C18 1.389(15) . ?
C17 H17A 0.9500 . ?
C19 C20 1.370(14) . ?
C19 C24 1.398(14) . ?
C20 C21 1.401(14) . ?
C21 C22 1.408(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(15) . ?
C22 C76 1.539(17) . ?
C23 C24 1.377(14) . ?
C23 H23A 0.9500 . ?
C25 C26 1.361(13) . ?
C25 C30 1.403(14) . ?
C26 C27 1.406(14) . ?
C27 C28 1.416(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.368(13) . ?
C28 C77 1.519(15) . ?
C29 C30 1.360(13) . ?
C29 H29A 0.9500 . ?
C31 C36 1.383(13) . ?
C31 C32 1.384(13) . ?
C32 C33 1.380(13) . ?
C33 C34 1.374(13) . ?
C33 H33A 0.9500 . ?
C34 C35 1.397(13) . ?
C34 C78 1.547(14) . ?
C35 C36 1.400(13) . ?
C35 H35A 0.9500 . ?
C37 C38 1.389(13) . ?
C37 C42 1.414(13) . ?
C38 C39 1.406(14) . ?
C39 C40 1.374(15) . ?
C39 H39A 0.9500 . ?
C40 C41 1.404(14) . ?
C40 C79 1.532(15) . ?
C41 C42 1.398(13) . ?
C41 H41A 0.9500 . ?
C43 C44 1.390(13) . ?
C43 C48 1.419(13) . ?
C44 C45 1.404(14) . ?
C45 C46 1.361(15) . ?
C45 H45A 0.9500 . ?
C46 C47 1.475(15) . ?
C46 C80 1.503(16) . ?
C47 C48 1.384(14) . ?
C47 H47A 0.9500 . ?
C49 C54 1.404(13) . ?
C49 C50 1.423(13) . ?
C50 C51 1.367(13) . ?
C51 C52 1.407(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.387(14) . ?
C52 C81 1.548(16) . ?
C53 C54 1.367(13) . ?
C53 H53A 0.9500 . ?
C55 C56 1.432(14) . ?
C55 C60 1.433(14) . ?
C56 C57 1.367(14) . ?
C57 C58 1.401(15) . ?
C57 H57A 0.9500 . ?
C58 C59 1.378(14) . ?
C58 C82 1.525(16) . ?
C59 C60 1.390(13) . ?
C59 H59A 0.9500 . ?
C61 C62 1.390(13) . ?
C61 C66 1.438(14) . ?
C62 C63 1.370(14) . ?
C63 C64 1.357(15) . ?
C63 H63A 0.9500 . ?
C64 C65 1.362(14) . ?
C64 C83 1.544(16) . ?
C65 C66 1.384(13) . ?
C65 H65A 0.9500 . ?
C67 C72 1.407(12) . ?
C67 C68 1.439(13) . ?
C68 C69 1.385(13) . ?
C69 C70 1.400(14) . ?
C69 H69A 0.9500 . ?
C70 C71 1.412(14) . ?
C70 C84 1.507(16) . ?
C71 C72 1.372(13) . ?
C71 H71A 0.9500 . ?
C73 C87 1.35(2) . ?
C73 C86 1.45(2) . ?
C73 C85 1.55(2) . ?
C74 C89 1.477(17) . ?
C74 C88 1.478(16) . ?
C74 C90 1.545(17) . ?
C75 C93 1.430(17) . ?
C75 C91 1.44(2) . ?
C75 C92 1.45(2) . ?
C76 C95 1.58(2) . ?
C76 C96 1.60(2) . ?
C76 C94' 1.62(3) . ?
C76 C94 1.68(2) . ?
C77 C98 1.519(16) . ?
C77 C99 1.534(15) . ?
C77 C97 1.576(15) . ?
C78 C200 1.36(2) . ?
C78 C101 1.43(2) . ?
C78 C100 1.505(16) . ?
C78 C102 1.54(2) . ?
C78 C201 1.55(3) . ?
C78 C202 1.62(2) . ?
C79 C104 1.467(16) . ?
C79 C103 1.549(16) . ?
C79 C105 1.584(16) . ?
C80 C108 1.539(18) . ?
C80 C107 1.53(2) . ?
C80 C106 1.59(2) . ?
C81 C109 1.50(2) . ?
C81 C211 1.50(5) . ?
C81 C209 1.50(4) . ?
C81 C111 1.53(2) . ?
C81 C110 1.55(2) . ?
C81 C210 1.70(5) . ?
C82 C113 1.49(2) . ?
C82 C112 1.489(19) . ?
C82 C114 1.61(2) . ?
C83 C116 1.509(18) . ?
C83 C117 1.534(19) . ?
C83 C115 1.557(19) . ?
C84 C119 1.49(3) . ?
C84 C120 1.53(2) . ?
C84 C118 1.524(17) . ?
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 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
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 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C94' H94D 0.9800 . ?
C94' H94E 0.9800 . ?
C94' H94F 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
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 . ?
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 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C107 H10V 0.9800 . ?
C107 H10W 0.9800 . ?
C107 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
C108 H10Z 0.9800 . ?
C108 H11B 0.9800 . ?
C109 H11C 0.9800 . ?
C109 H11D 0.9800 . ?
C109 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C209 H20L 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C210 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C211 H21G 0.9800 . ?
C112 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C113 H11O 0.9800 . ?
C113 H11P 0.9800 . ?
C113 H11Q 0.9800 . ?
C114 H11R 0.9800 . ?
C114 H11S 0.9800 . ?
C114 H11T 0.9800 . ?
C115 H11U 0.9800 . ?
C115 H11V 0.9800 . ?
C115 H11W 0.9800 . ?
C116 H11X 0.9800 . ?
C116 H11Y 0.9800 . ?
C116 H11Z 0.9800 . ?
C117 H12A 0.9800 . ?
C117 H12B 0.9800 . ?
C117 H12C 0.9800 . ?
C118 H12D 0.9800 . ?
C118 H12E 0.9800 . ?
C118 H12F 0.9800 . ?
C119 H12G 0.9800 . ?
C119 H12H 0.9800 . ?
C119 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C120 H12K 0.9800 . ?
C120 H12L 0.9800 . ?
C122 H12M 0.9500 . ?
C124 H12N 0.9500 . ?
C126 H12O 0.9500 . ?
C128 H12P 0.9500 . ?
C129 C130 2.01(2) . ?
C129 H12Q 0.9500 . ?
C132 H13A 0.9500 . ?
C133 H13B 0.9500 . ?
C136 H13C 0.9500 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 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
O4 Co1 O1 95.5(3) . . ?
O4 Co1 N1 92.6(3) . . ?
O1 Co1 N1 168.6(3) . . ?
O4 Co1 N19 170.5(3) . . ?
O1 Co1 N19 79.1(3) . . ?
N1 Co1 N19 91.7(3) . . ?
O4 Co1 S1 82.7(2) . . ?
O1 Co1 S1 83.2(2) . . ?
N1 Co1 S1 105.7(3) . . ?
N19 Co1 S1 104.1(3) . . ?
O4 Co1 Cl1 81.2(2) . . ?
O1 Co1 Cl1 81.1(2) . . ?
N1 Co1 Cl1 92.4(3) . . ?
N19 Co1 Cl1 90.2(3) . . ?
S1 Co1 Cl1 156.33(10) . . ?
O2 Co2 O1 93.3(3) . . ?
O2 Co2 N20 164.7(3) . . ?
O1 Co2 N20 83.4(3) . . ?
O2 Co2 Cl3 91.1(2) . . ?
O1 Co2 Cl3 175.5(2) . . ?
N20 Co2 Cl3 92.1(3) . . ?
O2 Co2 S2 82.4(2) . . ?
O1 Co2 S2 81.5(2) . . ?
N20 Co2 S2 111.8(3) . . ?
Cl3 Co2 S2 100.13(13) . . ?
O2 Co3 O3 96.7(3) . . ?
O2 Co3 N13 179.0(4) . . ?
O3 Co3 N13 83.2(4) . . ?
O2 Co3 O17 87.6(3) . . ?
O3 Co3 O17 168.4(3) . . ?
N13 Co3 O17 92.7(4) . . ?
O2 Co3 S3 83.4(2) . . ?
O3 Co3 S3 82.0(2) . . ?
N13 Co3 S3 95.6(3) . . ?
O17 Co3 S3 109.3(2) . . ?
O2 Co3 Cl1 88.1(2) . . ?
O3 Co3 Cl1 82.6(2) . . ?
N13 Co3 Cl1 92.9(3) . . ?
O17 Co3 Cl1 86.8(2) . . ?
S3 Co3 Cl1 161.35(12) . . ?
O4 Co4 O3 91.8(3) . . ?
O4 Co4 N10 94.9(3) . . ?
O3 Co4 N10 171.2(3) . . ?
O4 Co4 N14 171.6(3) . . ?
O3 Co4 N14 81.1(4) . . ?
N10 Co4 N14 91.8(4) . . ?
O4 Co4 S4 82.8(2) . . ?
O3 Co4 S4 80.1(2) . . ?
N10 Co4 S4 106.4(3) . . ?
N14 Co4 S4 100.2(3) . . ?
O4 Co4 Cl1 84.4(2) . . ?
O3 Co4 Cl1 83.3(2) . . ?
N10 Co4 Cl1 91.7(3) . . ?
N14 Co4 Cl1 90.3(3) . . ?
S4 Co4 Cl1 158.62(11) . . ?
O8 Co5 O5 93.3(2) . . ?
O8 Co5 N6 94.3(3) . . ?
O5 Co5 N6 171.5(3) . . ?
O8 Co5 N23 169.2(3) . . ?
O5 Co5 N23 82.2(3) . . ?
N6 Co5 N23 89.6(3) . . ?
O8 Co5 S5 82.3(2) . . ?
O5 Co5 S5 81.2(2) . . ?
N6 Co5 S5 103.6(3) . . ?
N23 Co5 S5 106.6(3) . . ?
O8 Co5 Cl2 81.98(19) . . ?
O5 Co5 Cl2 82.1(2) . . ?
N6 Co5 Cl2 95.1(3) . . ?
N23 Co5 Cl2 87.7(3) . . ?
S5 Co5 Cl2 156.29(10) . . ?
O6 Co6 N24 166.4(3) . . ?
O6 Co6 O5 91.2(3) . . ?
N24 Co6 O5 83.0(3) . . ?
O6 Co6 Cl4 93.9(2) . . ?
N24 Co6 Cl4 91.3(3) . . ?
O5 Co6 Cl4 174.06(19) . . ?
O6 Co6 S6 83.24(19) . . ?
N24 Co6 S6 108.0(3) . . ?
O5 Co6 S6 82.28(19) . . ?
Cl4 Co6 S6 101.36(11) . . ?
O6 Co7 O7 93.3(3) . . ?
O6 Co7 N17 175.9(3) . . ?
O7 Co7 N17 83.2(3) . . ?
O6 Co7 O18 90.3(3) . . ?
O7 Co7 O18 173.0(3) . . ?
N17 Co7 O18 93.0(3) . . ?
O6 Co7 S7 82.08(19) . . ?
O7 Co7 S7 82.88(19) . . ?
N17 Co7 S7 99.4(3) . . ?
O18 Co7 S7 103.6(2) . . ?
O6 Co7 Cl2 86.52(19) . . ?
O7 Co7 Cl2 82.36(19) . . ?
N17 Co7 Cl2 91.0(3) . . ?
O18 Co7 Cl2 91.9(2) . . ?
S7 Co7 Cl2 160.77(10) . . ?
O8 Co8 O7 90.7(2) . . ?
O8 Co8 N9 93.5(3) . . ?
O7 Co8 N9 172.9(3) . . ?
O8 Co8 N16 170.8(3) . . ?
O7 Co8 N16 81.9(3) . . ?
N9 Co8 N16 93.4(3) . . ?
O8 Co8 S8 83.1(2) . . ?
O7 Co8 S8 81.16(19) . . ?
N9 Co8 S8 105.0(2) . . ?
N16 Co8 S8 100.9(3) . . ?
O8 Co8 Cl2 83.9(2) . . ?
O7 Co8 Cl2 82.28(19) . . ?
N9 Co8 Cl2 92.5(2) . . ?
N16 Co8 Cl2 89.8(3) . . ?
S8 Co8 Cl2 158.76(10) . . ?
O14 Co9 O9 94.8(2) . 4_575 ?
O14 Co9 O9 94.8(2) . . ?
O9 Co9 O9 94.0(3) 4_575 . ?
O14 Co9 N8 81.6(3) . . ?
O9 Co9 N8 172.9(3) 4_575 . ?
O9 Co9 N8 92.5(2) . . ?
O14 Co9 N8 81.6(3) . 4_575 ?
O9 Co9 N8 92.5(2) 4_575 4_575 ?
O9 Co9 N8 172.9(3) . 4_575 ?
N8 Co9 N8 80.9(4) . 4_575 ?
O14 Co9 S9 176.7(3) . . ?
O9 Co9 S9 82.90(18) 4_575 . ?
O9 Co9 S9 82.90(18) . . ?
N8 Co9 S9 100.9(2) . . ?
N8 Co9 S9 100.9(2) 4_575 . ?
O10 Co10 O9 96.5(2) . . ?
O10 Co10 O16 93.8(4) . . ?
O9 Co10 O16 97.1(3) . . ?
O10 Co10 N5 173.4(3) . . ?
O9 Co10 N5 88.3(3) . . ?
O16 Co10 N5 81.1(4) . . ?
O10 Co10 N2 94.2(3) . . ?
O9 Co10 N2 168.2(3) . . ?
O16 Co10 N2 77.2(4) . . ?
N5 Co10 N2 80.6(3) . . ?
O10 Co10 O15 62.5(3) . . ?
O9 Co10 O15 80.4(3) . . ?
O16 Co10 O15 37.8(4) . . ?
N5 Co10 O15 114.2(4) . . ?
N2 Co10 O15 100.3(4) . . ?
O10 Co10 S10 82.8(2) . . ?
O9 Co10 S10 84.48(18) . . ?
O16 Co10 S10 176.4(3) . . ?
N5 Co10 S10 102.2(2) . . ?
N2 Co10 S10 101.8(2) . . ?
O15 Co10 S10 139.9(3) . . ?
O10 Co11 O10 102.9(4) . 4_575 ?
O10 Co11 N12 167.6(3) . 4_575 ?
O10 Co11 N12 88.5(3) 4_575 4_575 ?
O10 Co11 N12 88.5(3) . . ?
O10 Co11 N12 167.6(3) 4_575 . ?
N12 Co11 N12 79.7(4) 4_575 . ?
O10 Co11 O15 63.5(3) . . ?
O10 Co11 O15 88.0(3) 4_575 . ?
N12 Co11 O15 112.9(4) 4_575 . ?
N12 Co11 O15 93.0(4) . . ?
O10 Co11 O15 88.0(3) . 4_575 ?
O10 Co11 O15 63.5(3) 4_575 4_575 ?
N12 Co11 O15 93.0(4) 4_575 4_575 ?
N12 Co11 O15 112.9(4) . 4_575 ?
O15 Co11 O15 30.5(5) . 4_575 ?
O10 Co11 S11 83.0(2) . . ?
O10 Co11 S11 83.0(2) 4_575 . ?
N12 Co11 S11 103.4(2) 4_575 . ?
N12 Co11 S11 103.4(2) . . ?
O15 Co11 S11 142.3(3) . . ?
O15 Co11 S11 142.3(3) 4_575 . ?
O11 Co12 O11 100.8(3) . 4_575 ?
O11 Co12 N11 169.2(3) . 4_575 ?
O11 Co12 N11 89.7(3) 4_575 4_575 ?
O11 Co12 N11 89.7(3) . . ?
O11 Co12 N11 169.2(3) 4_575 . ?
N11 Co12 N11 79.8(4) 4_575 . ?
O11 Co12 O13 76.1(3) . . ?
O11 Co12 O13 76.1(3) 4_575 . ?
N11 Co12 O13 104.3(3) 4_575 . ?
N11 Co12 O13 104.3(3) . . ?
O11 Co12 S12 82.6(2) . . ?
O11 Co12 S12 82.6(2) 4_575 . ?
N11 Co12 S12 101.5(2) 4_575 . ?
N11 Co12 S12 101.5(2) . . ?
O13 Co12 S12 146.1(3) . . ?
O11 Co13 O12 98.3(2) . . ?
O11 Co13 N3 92.9(3) . . ?
O12 Co13 N3 168.7(3) . . ?
O11 Co13 N4 175.2(3) . . ?
O12 Co13 N4 85.8(3) . . ?
N3 Co13 N4 82.9(3) . . ?
O11 Co13 O16 98.7(3) . . ?
O12 Co13 O16 101.5(3) . . ?
N3 Co13 O16 76.2(4) . . ?
N4 Co13 O16 78.0(4) . . ?
O11 Co13 S13 82.87(19) . . ?
O12 Co13 S13 85.20(17) . . ?
N3 Co13 S13 96.6(2) . . ?
N4 Co13 S13 100.0(2) . . ?
O16 Co13 S13 172.7(3) . . ?
N7 Co14 N7 81.4(4) . 4_575 ?
N7 Co14 O12 173.7(3) . 4_575 ?
N7 Co14 O12 92.4(2) 4_575 4_575 ?
N7 Co14 O12 92.4(2) . . ?
N7 Co14 O12 173.7(3) 4_575 . ?
O12 Co14 O12 93.8(3) 4_575 . ?
N7 Co14 O14 81.9(3) . . ?
N7 Co14 O14 81.9(3) 4_575 . ?
O12 Co14 O14 96.2(2) 4_575 . ?
O12 Co14 O14 96.2(2) . . ?
N7 Co14 S14 98.3(2) . . ?
N7 Co14 S14 98.3(2) 4_575 . ?
O12 Co14 S14 83.66(17) 4_575 . ?
O12 Co14 S14 83.66(17) . . ?
O14 Co14 S14 179.8(3) . . ?
N21 Co15 N22 109.3(4) . . ?
N21 Co15 O25 109.5(3) . . ?
N22 Co15 O25 101.3(3) . . ?
N21 Co15 Cl5 108.7(3) . . ?
N22 Co15 Cl5 113.5(3) . . ?
O25 Co15 Cl5 114.20(19) . . ?
O19 Co16 O20 168.9(9) . . ?
O19 Co16 O23 86.0(6) . . ?
O20 Co16 O23 85.5(7) . . ?
O19 Co16 O23 86.0(6) . 4_575 ?
O20 Co16 O23 85.5(7) . 4_575 ?
O23 Co16 O23 79.6(9) . 4_575 ?
O19 Co16 N18 92.0(4) . 4_575 ?
O20 Co16 N18 95.5(6) . 4_575 ?
O23 Co16 N18 172.2(5) . 4_575 ?
O23 Co16 N18 92.7(5) 4_575 4_575 ?
O19 Co16 N18 92.0(4) . . ?
O20 Co16 N18 95.5(6) . . ?
O23 Co16 N18 92.7(5) . . ?
O23 Co16 N18 172.2(5) 4_575 . ?
N18 Co16 N18 95.0(5) 4_575 . ?
N15 Co17 N15 88.8(8) . 4_575 ?
N15 Co17 O24 177.7(9) . 4_575 ?
N15 Co17 O24 91.7(8) 4_575 4_575 ?
N15 Co17 O24 91.7(8) . . ?
N15 Co17 O24 177.7(9) 4_575 . ?
O24 Co17 O24 87.7(13) 4_575 . ?
N15 Co17 O22 91.9(6) . . ?
N15 Co17 O22 91.9(6) 4_575 . ?
O24 Co17 O22 90.4(7) 4_575 . ?
O24 Co17 O22 90.4(7) . . ?
N15 Co17 O21 99.5(7) . . ?
N15 Co17 O21 99.5(7) 4_575 . ?
O24 Co17 O21 78.1(8) 4_575 . ?
O24 Co17 O21 78.1(8) . . ?
O22 Co17 O21 164.0(9) . . ?
C24 S1 C2 102.7(5) . . ?
C24 S1 Co1 94.6(4) . . ?
C2 S1 Co1 92.6(4) . . ?
C8 S2 C6 99.4(5) . . ?
C8 S2 Co2 93.8(4) . . ?
C6 S2 Co2 95.0(4) . . ?
C14 S3 C12 101.3(6) . . ?
C14 S3 Co3 93.7(4) . . ?
C12 S3 Co3 92.1(4) . . ?
C20 S4 C18 103.2(5) . . ?
C20 S4 Co4 93.6(4) . . ?
C18 S4 Co4 94.7(4) . . ?
C48 S5 C26 103.4(5) . . ?
C48 S5 Co5 94.7(4) . . ?
C26 S5 Co5 93.5(4) . . ?
C30 S6 C32 103.8(5) . . ?
C30 S6 Co6 94.4(3) . . ?
C32 S6 Co6 93.6(3) . . ?
C38 S7 C36 104.8(5) . . ?
C38 S7 Co7 92.4(3) . . ?
C36 S7 Co7 93.4(3) . . ?
C44 S8 C42 104.2(5) . . ?
C44 S8 Co8 93.6(4) . . ?
C42 S8 Co8 94.3(3) . . ?
C50 S9 C50 99.2(6) 4_575 . ?
C50 S9 Co9 97.7(4) 4_575 . ?
C50 S9 Co9 97.7(4) . . ?
C56 S10 C54 98.6(5) . . ?
C56 S10 Co10 97.9(4) . . ?
C54 S10 Co10 95.8(4) . . ?
C60 S11 C60 100.5(7) . 4_575 ?
C60 S11 Co11 96.6(4) . . ?
C60 S11 Co11 96.6(4) 4_575 . ?
C62 S12 C62 105.0(7) . 4_575 ?
C62 S12 Co12 95.0(3) . . ?
C62 S12 Co12 95.0(3) 4_575 . ?
C68 S13 C66 101.9(5) . . ?
C68 S13 Co13 95.1(3) . . ?
C66 S13 Co13 96.6(3) . . ?
C72 S14 C72 102.1(6) 4_575 . ?
C72 S14 Co14 96.3(3) 4_575 . ?
C72 S14 Co14 96.3(3) . . ?
S19' S19 S19 77.6(4) . 4_575 ?
S19' S19 C130 66.6(8) . . ?
S19 S19 C130 119.8(7) 4_575 . ?
S19' S19 S19' 27.7(5) . 4_575 ?
S19 S19 S19' 49.9(3) 4_575 4_575 ?
C130 S19 S19' 85.8(8) . 4_575 ?
S19' S19' S19 102.4(4) 4_575 . ?
S19' S19' C130 131.4(7) 4_575 . ?
S19 S19' C130 62.7(7) . . ?
S19' S19' S19 49.9(3) 4_575 4_575 ?
S19 S19' S19 52.5(5) . 4_575 ?
C130 S19' S19 100.2(8) . 4_575 ?
S20 S20 S20' 94.6(3) 4_575 . ?
S20 S20 C131 130.7(4) 4_575 . ?
S20' S20 C131 65.8(5) . . ?
S20 S20 S20' 50.5(2) 4_575 4_575 ?
S20' S20 S20' 44.1(4) . 4_575 ?
C131 S20 S20' 97.9(5) . 4_575 ?
S20' S20' S20 85.4(3) 4_575 . ?
S20' S20' C131 125.3(4) 4_575 . ?
S20 S20' C131 64.4(5) . . ?
S20' S20' S20 50.5(2) 4_575 4_575 ?
S20 S20' S20 35.0(3) . 4_575 ?
C131 S20' S20 89.9(5) . 4_575 ?
C134 S21 S22 103.4(4) . . ?
C135 S22 S21 102.7(4) . . ?
O13 S23 O15 122.3(7) . 4_575 ?
O13 S23 O15 122.3(7) . . ?
O15 S23 O15 49.1(9) 4_575 . ?
O13 S23 O14 115.0(7) . . ?
O15 S23 O14 116.1(6) 4_575 . ?
O15 S23 O14 116.1(6) . . ?
O13 S23 O16 86.8(4) . 4_575 ?
O15 S23 O16 59.2(6) 4_575 4_575 ?
O15 S23 O16 107.6(7) . 4_575 ?
O14 S23 O16 100.9(4) . 4_575 ?
O13 S23 O16 86.8(4) . . ?
O15 S23 O16 107.6(7) 4_575 . ?
O15 S23 O16 59.2(6) . . ?
O14 S23 O16 100.9(4) . . ?
O16 S23 O16 158.0(9) 4_575 . ?
Co4 Cl1 Co3 75.34(8) . . ?
Co4 Cl1 Co1 79.40(8) . . ?
Co3 Cl1 Co1 119.15(10) . . ?
Co8 Cl2 Co7 74.89(8) . . ?
Co8 Cl2 Co5 78.19(8) . . ?
Co7 Cl2 Co5 119.78(10) . . ?
C1 O1 Co1 119.1(7) . . ?
C1 O1 Co2 119.0(7) . . ?
Co1 O1 Co2 109.1(3) . . ?
C7 O2 Co3 120.4(7) . . ?
C7 O2 Co2 123.0(7) . . ?
Co3 O2 Co2 112.7(3) . . ?
C13 O3 Co3 118.6(7) . . ?
C13 O3 Co4 117.8(6) . . ?
Co3 O3 Co4 102.6(3) . . ?
C19 O4 Co1 122.8(6) . . ?
C19 O4 Co4 120.3(6) . . ?
Co1 O4 Co4 114.1(3) . . ?
C25 O5 Co5 119.5(6) . . ?
C25 O5 Co6 118.5(6) . . ?
Co5 O5 Co6 108.0(3) . . ?
C31 O6 Co7 124.2(6) . . ?
C31 O6 Co6 121.6(6) . . ?
Co7 O6 Co6 113.3(3) . . ?
C37 O7 Co7 117.1(6) . . ?
C37 O7 Co8 119.2(5) . . ?
Co7 O7 Co8 104.3(3) . . ?
C43 O8 Co8 121.6(6) . . ?
C43 O8 Co5 122.8(6) . . ?
Co8 O8 Co5 114.2(3) . . ?
C49 O9 Co10 115.6(6) . . ?
C49 O9 Co9 118.8(6) . . ?
Co10 O9 Co9 125.4(3) . . ?
C55 O10 Co11 120.3(6) . . ?
C55 O10 Co10 119.3(6) . . ?
Co11 O10 Co10 120.4(3) . . ?
C61 O11 Co12 120.4(6) . . ?
C61 O11 Co13 122.1(6) . . ?
Co12 O11 Co13 117.3(3) . . ?
C67 O12 Co13 118.0(5) . . ?
C67 O12 Co14 117.7(5) . . ?
Co13 O12 Co14 124.1(3) . . ?
S23 O13 Co12 137.2(8) . . ?
S23 O14 Co9 123.1(5) . . ?
S23 O14 Co14 121.8(5) . . ?
Co9 O14 Co14 115.1(4) . . ?
O15 O15 S23 65.5(4) 4_575 . ?
O15 O15 O16 127.9(6) 4_575 . ?
S23 O15 O16 63.4(7) . . ?
O15 O15 Co11 74.8(3) 4_575 . ?
S23 O15 Co11 124.9(6) . . ?
O16 O15 Co11 130.1(8) . . ?
O15 O15 Co10 157.2(3) 4_575 . ?
S23 O15 Co10 122.8(6) . . ?
O16 O15 Co10 67.9(6) . . ?
Co11 O15 Co10 108.8(5) . . ?
O15 O16 S23 57.5(6) . . ?
O15 O16 Co10 74.3(6) . . ?
S23 O16 Co10 123.4(6) . . ?
O15 O16 Co13 166.3(8) . . ?
S23 O16 Co13 115.5(6) . . ?
Co10 O16 Co13 117.2(5) . . ?
C137 O17 Co3 117.9(9) . . ?
C138 O18 Co7 118.9(15) . . ?
C122 N1 C121 103.0(8) . . ?
C122 N1 Co1 123.8(7) . . ?
C121 N1 Co1 132.8(7) . . ?
C121 N2 N3 104.8(7) . . ?
C121 N2 Co10 135.1(7) . . ?
N3 N2 Co10 119.8(6) . . ?
C122 N3 N2 105.5(7) . . ?
C122 N3 Co13 127.5(7) . . ?
N2 N3 Co13 126.6(6) . . ?
N5 N4 C124 106.8(8) . . ?
N5 N4 Co13 126.6(6) . . ?
C124 N4 Co13 125.5(7) . . ?
C123 N5 N4 105.2(8) . . ?
C123 N5 Co10 133.9(7) . . ?
N4 N5 Co10 120.9(6) . . ?
C124 N6 C123 101.2(8) . . ?
C124 N6 Co5 125.0(7) . . ?
C123 N6 Co5 133.0(7) . . ?
C126 N7 N8 103.3(7) . . ?
C126 N7 Co14 131.1(7) . . ?
N8 N7 Co14 124.9(6) . . ?
C125 N8 N7 108.4(7) . . ?
C125 N8 Co9 132.9(7) . . ?
N7 N8 Co9 117.9(5) . . ?
C126 N9 C125 100.7(8) . . ?
C126 N9 Co8 126.0(7) . . ?
C125 N9 Co8 133.2(7) . . ?
C128 N10 C127 102.8(9) . . ?
C128 N10 Co4 124.9(8) . . ?
C127 N10 Co4 132.2(7) . . ?
C128 N11 N12 107.2(8) . . ?
C128 N11 Co12 124.6(7) . . ?
N12 N11 Co12 127.7(6) . . ?
C127 N12 N11 105.6(8) . . ?
C127 N12 Co11 129.7(7) . . ?
N11 N12 Co11 124.1(6) . . ?
C129 N13 N14 105.1(12) . . ?
C129 N13 Co3 138.0(11) . . ?
N14 N13 Co3 114.8(8) . . ?
C130 N14 N13 103.6(13) . . ?
C130 N14 Co4 137.1(12) . . ?
N13 N14 Co4 115.8(8) . . ?
C129 N15 C130 97.3(13) . . ?
C129 N15 Co17 125.2(11) . . ?
C130 N15 Co17 137.4(13) . . ?
C131 N16 N17 106.3(9) . . ?
C131 N16 Co8 138.0(8) . . ?
N17 N16 Co8 115.2(7) . . ?
C132 N17 N16 103.8(9) . . ?
C132 N17 Co7 139.4(8) . . ?
N16 N17 Co7 116.1(7) . . ?
C131 N18 C132 101.1(10) . . ?
C131 N18 Co16 134.3(8) . . ?
C132 N18 Co16 124.0(8) . . ?
C134 N19 N20 105.6(9) . . ?
C134 N19 Co1 138.0(8) . . ?
N20 N19 Co1 112.3(6) . . ?
C133 N20 N19 107.9(9) . . ?
C133 N20 Co2 132.2(8) . . ?
N19 N20 Co2 119.5(7) . . ?
C134 N21 C133 103.0(9) . . ?
C134 N21 Co15 132.5(8) . . ?
C133 N21 Co15 124.4(7) . . ?
C136 N22 C135 100.9(9) . . ?
C136 N22 Co15 121.5(8) . . ?
C135 N22 Co15 137.4(7) . . ?
C135 N23 N24 105.8(9) . . ?
C135 N23 Co5 139.3(8) . . ?
N24 N23 Co5 113.9(6) . . ?
C136 N24 N23 106.1(8) . . ?
C136 N24 Co6 133.3(8) . . ?
N23 N24 Co6 120.5(7) . . ?
O1 C1 C2 122.6(10) . . ?
O1 C1 C6 123.5(11) . . ?
C2 C1 C6 113.8(11) . . ?
C3 C2 C1 123.6(11) . . ?
C3 C2 S1 118.3(10) . . ?
C1 C2 S1 118.0(8) . . ?
C4 C3 C2 122.0(12) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 115.5(11) . . ?
C3 C4 C73 124.2(14) . . ?
C5 C4 C73 119.1(13) . . ?
C6 C5 C4 122.2(12) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 122.6(12) . . ?
C5 C6 S2 120.2(10) . . ?
C1 C6 S2 117.2(9) . . ?
O2 C7 C8 118.7(11) . . ?
O2 C7 C12 122.0(11) . . ?
C8 C7 C12 119.3(11) . . ?
C7 C8 C9 119.1(10) . . ?
C7 C8 S2 120.7(9) . . ?
C9 C8 S2 120.2(10) . . ?
C10 C9 C8 120.4(11) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 117.8(10) . . ?
C11 C10 C74 124.1(11) . . ?
C9 C10 C74 118.0(12) . . ?
C10 C11 C12 122.7(11) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C7 C12 C11 120.3(12) . . ?
C7 C12 S3 119.4(9) . . ?
C11 C12 S3 120.3(9) . . ?
O3 C13 C18 122.8(10) . . ?
O3 C13 C14 120.9(10) . . ?
C18 C13 C14 116.3(10) . . ?
C15 C14 C13 118.9(11) . . ?
C15 C14 S3 123.0(10) . . ?
C13 C14 S3 118.1(9) . . ?
C16 C15 C14 123.3(12) . . ?
C16 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
C15 C16 C17 118.6(11) . . ?
C15 C16 C75 120.4(13) . . ?
C17 C16 C75 121.0(13) . . ?
C16 C17 C18 120.6(12) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 122.2(11) . . ?
C13 C18 S4 116.8(9) . . ?
C17 C18 S4 120.8(10) . . ?
O4 C19 C20 123.3(10) . . ?
O4 C19 C24 119.9(9) . . ?
C20 C19 C24 116.7(10) . . ?
C19 C20 C21 122.2(11) . . ?
C19 C20 S4 119.0(8) . . ?
C21 C20 S4 118.7(9) . . ?
C20 C21 C22 120.0(10) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 117.8(10) . . ?
C23 C22 C76 121.5(12) . . ?
C21 C22 C76 120.7(11) . . ?
C24 C23 C22 120.6(12) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C19 122.6(11) . . ?
C23 C24 S1 118.5(10) . . ?
C19 C24 S1 119.0(8) . . ?
O5 C25 C26 120.3(9) . . ?
O5 C25 C30 122.0(9) . . ?
C26 C25 C30 117.7(10) . . ?
C25 C26 C27 119.9(10) . . ?
C25 C26 S5 120.4(8) . . ?
C27 C26 S5 119.5(8) . . ?
C26 C27 C28 122.9(10) . . ?
C26 C27 H27A 118.5 . . ?
C28 C27 H27A 118.5 . . ?
C29 C28 C27 114.1(10) . . ?
C29 C28 C77 123.6(10) . . ?
C27 C28 C77 122.3(10) . . ?
C30 C29 C28 124.2(10) . . ?
C30 C29 H29A 117.9 . . ?
C28 C29 H29A 117.9 . . ?
C29 C30 C25 121.2(10) . . ?
C29 C30 S6 120.4(8) . . ?
C25 C30 S6 118.3(8) . . ?
O6 C31 C36 120.0(9) . . ?
O6 C31 C32 122.7(9) . . ?
C36 C31 C32 117.2(8) . . ?
C33 C32 C31 122.4(9) . . ?
C33 C32 S6 118.9(8) . . ?
C31 C32 S6 118.6(7) . . ?
C34 C33 C32 120.3(9) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 118.7(9) . . ?
C33 C34 C78 121.4(9) . . ?
C35 C34 C78 119.9(9) . . ?
C36 C35 C34 120.0(9) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C31 C36 C35 121.2(9) . . ?
C31 C36 S7 119.5(7) . . ?
C35 C36 S7 119.1(7) . . ?
O7 C37 C38 122.4(9) . . ?
O7 C37 C42 119.6(9) . . ?
C38 C37 C42 117.9(9) . . ?
C37 C38 C39 119.4(10) . . ?
C37 C38 S7 118.9(8) . . ?
C39 C38 S7 121.4(8) . . ?
C40 C39 C38 123.0(10) . . ?
C40 C39 H39A 118.5 . . ?
C38 C39 H39A 118.5 . . ?
C39 C40 C41 118.2(10) . . ?
C39 C40 C79 119.4(11) . . ?
C41 C40 C79 122.4(10) . . ?
C42 C41 C40 119.5(10) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 C37 121.9(10) . . ?
C41 C42 S8 119.4(8) . . ?
C37 C42 S8 118.6(7) . . ?
O8 C43 C44 121.0(9) . . ?
O8 C43 C48 120.9(9) . . ?
C44 C43 C48 118.0(9) . . ?
C43 C44 C45 119.5(10) . . ?
C43 C44 S8 119.9(7) . . ?
C45 C44 S8 120.6(9) . . ?
C46 C45 C44 125.2(11) . . ?
C46 C45 H45A 117.4 . . ?
C44 C45 H45A 117.4 . . ?
C45 C46 C47 115.2(10) . . ?
C45 C46 C80 123.0(12) . . ?
C47 C46 C80 121.8(11) . . ?
C48 C47 C46 120.0(10) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C43 122.0(10) . . ?
C47 C48 S5 119.2(9) . . ?
C43 C48 S5 118.7(8) . . ?
O9 C49 C54 126.2(9) . . ?
O9 C49 C50 121.6(9) . . ?
C54 C49 C50 112.2(9) . . ?
C51 C50 C49 124.1(10) . . ?
C51 C50 S9 117.2(8) . . ?
C49 C50 S9 118.8(7) . . ?
C50 C51 C52 120.4(10) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C53 C52 C51 117.8(9) . . ?
C53 C52 C81 121.1(10) . . ?
C51 C52 C81 121.1(11) . . ?
C54 C53 C52 119.8(10) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C53 C54 C49 125.7(10) . . ?
C53 C54 S10 116.5(8) . . ?
C49 C54 S10 117.8(8) . . ?
O10 C55 C56 122.2(10) . . ?
O10 C55 C60 122.3(10) . . ?
C56 C55 C60 115.6(10) . . ?
C57 C56 C55 120.8(10) . . ?
C57 C56 S10 121.5(8) . . ?
C55 C56 S10 117.7(8) . . ?
C56 C57 C58 123.6(10) . . ?
C56 C57 H57A 118.2 . . ?
C58 C57 H57A 118.2 . . ?
C59 C58 C57 116.1(9) . . ?
C59 C58 C82 120.8(11) . . ?
C57 C58 C82 123.1(11) . . ?
C58 C59 C60 123.0(10) . . ?
C58 C59 H59A 118.5 . . ?
C60 C59 H59A 118.5 . . ?
C59 C60 C55 120.8(10) . . ?
C59 C60 S11 121.3(8) . . ?
C55 C60 S11 117.8(8) . . ?
O11 C61 C62 124.2(10) . . ?
O11 C61 C66 119.1(9) . . ?
C62 C61 C66 116.7(10) . . ?
C63 C62 C61 121.3(10) . . ?
C63 C62 S12 120.9(8) . . ?
C61 C62 S12 117.8(8) . . ?
C64 C63 C62 122.6(11) . . ?
C64 C63 H63A 118.7 . . ?
C62 C63 H63A 118.7 . . ?
C63 C64 C65 117.3(10) . . ?
C63 C64 C83 124.8(11) . . ?
C65 C64 C83 117.8(11) . . ?
C64 C65 C66 123.6(10) . . ?
C64 C65 H65A 118.2 . . ?
C66 C65 H65A 118.2 . . ?
C65 C66 C61 118.3(10) . . ?
C65 C66 S13 122.6(9) . . ?
C61 C66 S13 119.0(8) . . ?
O12 C67 C72 122.6(8) . . ?
O12 C67 C68 121.1(8) . . ?
C72 C67 C68 116.3(8) . . ?
C69 C68 C67 120.9(9) . . ?
C69 C68 S13 118.5(8) . . ?
C67 C68 S13 120.6(7) . . ?
C68 C69 C70 122.3(9) . . ?
C68 C69 H69A 118.8 . . ?
C70 C69 H69A 118.8 . . ?
C69 C70 C71 116.0(9) . . ?
C69 C70 C84 121.3(10) . . ?
C71 C70 C84 122.7(10) . . ?
C72 C71 C70 123.0(9) . . ?
C72 C71 H71A 118.5 . . ?
C70 C71 H71A 118.5 . . ?
C71 C72 C67 121.3(8) . . ?
C71 C72 S14 119.3(7) . . ?
C67 C72 S14 119.4(7) . . ?
C87 C73 C86 110.7(16) . . ?
C87 C73 C4 106.4(15) . . ?
C86 C73 C4 113.0(14) . . ?
C87 C73 C85 113.5(16) . . ?
C86 C73 C85 98.1(14) . . ?
C4 C73 C85 115.3(14) . . ?
C89 C74 C88 108.9(11) . . ?
C89 C74 C10 112.2(11) . . ?
C88 C74 C10 112.2(10) . . ?
C89 C74 C90 105.9(12) . . ?
C88 C74 C90 110.2(11) . . ?
C10 C74 C90 107.1(10) . . ?
C93 C75 C91 111(2) . . ?
C93 C75 C92 105.5(19) . . ?
C91 C75 C92 104.6(17) . . ?
C93 C75 C16 110.2(18) . . ?
C91 C75 C16 112.1(17) . . ?
C92 C75 C16 113.4(15) . . ?
C22 C76 C95 106.6(14) . . ?
C22 C76 C96 113.3(14) . . ?
C95 C76 C96 138.5(17) . . ?
C22 C76 C94' 105.7(14) . . ?
C95 C76 C94' 77.5(14) . . ?
C96 C76 C94' 81.4(14) . . ?
C22 C76 C94 104.1(13) . . ?
C95 C76 C94 91.3(14) . . ?
C96 C76 C94 89.6(12) . . ?
C94' C76 C94 150.1(16) . . ?
C98 C77 C28 110.4(10) . . ?
C98 C77 C99 110.4(10) . . ?
C28 C77 C99 107.1(9) . . ?
C98 C77 C97 108.3(10) . . ?
C28 C77 C97 113.0(10) . . ?
C99 C77 C97 107.7(10) . . ?
C200 C78 C101 127.8(17) . . ?
C200 C78 C100 50.8(13) . . ?
C101 C78 C100 109.7(15) . . ?
C200 C78 C34 115.0(13) . . ?
C101 C78 C34 117.2(13) . . ?
C100 C78 C34 106.5(12) . . ?
C200 C78 C102 50.9(13) . . ?
C101 C78 C102 112.4(15) . . ?
C100 C78 C102 101.5(14) . . ?
C34 C78 C102 108.2(12) . . ?
C200 C78 C201 115.0(16) . . ?
C101 C78 C201 43.2(11) . . ?
C100 C78 C201 72.6(14) . . ?
C34 C78 C201 109.0(12) . . ?
C102 C78 C201 142.4(15) . . ?
C200 C78 C202 104.3(16) . . ?
C101 C78 C202 59.6(13) . . ?
C100 C78 C202 142.3(15) . . ?
C34 C78 C202 110.2(11) . . ?
C102 C78 C202 59.1(13) . . ?
C201 C78 C202 102.4(14) . . ?
C104 C79 C40 111.3(11) . . ?
C104 C79 C103 110.7(11) . . ?
C40 C79 C103 110.1(10) . . ?
C104 C79 C105 107.9(11) . . ?
C40 C79 C105 108.8(10) . . ?
C103 C79 C105 107.9(10) . . ?
C46 C80 C108 110.8(11) . . ?
C46 C80 C107 112.2(13) . . ?
C108 C80 C107 108.0(13) . . ?
C46 C80 C106 105.2(12) . . ?
C108 C80 C106 116.3(13) . . ?
C107 C80 C106 104.3(13) . . ?
C109 C81 C211 131(2) . . ?
C109 C81 C209 55.7(19) . . ?
C211 C81 C209 88(3) . . ?
C109 C81 C111 102.1(14) . . ?
C211 C81 C111 36.2(19) . . ?
C209 C81 C111 51.9(19) . . ?
C109 C81 C110 110.3(14) . . ?
C211 C81 C110 80(2) . . ?
C209 C81 C110 146(2) . . ?
C111 C81 C110 112.8(14) . . ?
C109 C81 C52 110.1(12) . . ?
C211 C81 C52 111(2) . . ?
C209 C81 C52 105(2) . . ?
C111 C81 C52 112.4(12) . . ?
C110 C81 C52 109.0(12) . . ?
C109 C81 C210 79(2) . . ?
C211 C81 C210 111(3) . . ?
C209 C81 C210 131(3) . . ?
C111 C81 C210 135(2) . . ?
C110 C81 C210 33.8(16) . . ?
C52 C81 C210 108.8(19) . . ?
C113 C82 C112 108.7(14) . . ?
C113 C82 C58 112.9(14) . . ?
C112 C82 C58 113.5(12) . . ?
C113 C82 C114 106.5(15) . . ?
C112 C82 C114 108.9(14) . . ?
C58 C82 C114 106.0(13) . . ?
C116 C83 C117 109.4(13) . . ?
C116 C83 C64 112.1(12) . . ?
C117 C83 C64 109.5(12) . . ?
C116 C83 C115 109.1(12) . . ?
C117 C83 C115 107.1(12) . . ?
C64 C83 C115 109.5(12) . . ?
C119 C84 C70 113.7(15) . . ?
C119 C84 C120 109.2(16) . . ?
C70 C84 C120 106.1(12) . . ?
C119 C84 C118 105.7(15) . . ?
C70 C84 C118 113.8(11) . . ?
C120 C84 C118 108.2(13) . . ?
C73 C85 H85A 109.5 . . ?
C73 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C73 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C73 C86 H86A 109.5 . . ?
C73 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C73 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C87 H87A 109.5 . . ?
C73 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C73 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C74 C88 H88A 109.5 . . ?
C74 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C74 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C74 C89 H89A 109.5 . . ?
C74 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C74 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 C90 H90A 109.5 . . ?
C74 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C74 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C75 C91 H91A 109.5 . . ?
C75 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C75 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C75 C92 H92A 109.5 . . ?
C75 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C75 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C75 C93 H93A 109.5 . . ?
C75 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C75 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C76 C94 H94A 109.5 . . ?
C76 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C76 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C76 C95 H95A 109.5 . . ?
C76 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C76 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C76 C94' H94D 109.5 . . ?
C76 C94' H94E 109.5 . . ?
H94D C94' H94E 109.5 . . ?
C76 C94' H94F 109.5 . . ?
H94D C94' H94F 109.5 . . ?
H94E C94' H94F 109.5 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C77 C98 H98A 109.5 . . ?
C77 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C77 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C77 C99 H99A 109.5 . . ?
C77 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C77 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C78 C100 H10A 109.5 . . ?
C78 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C78 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C78 C101 H10D 109.5 . . ?
C78 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C78 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C78 C102 H10G 109.5 . . ?
C78 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C78 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C78 C200 H20A 109.5 . . ?
C78 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C78 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C78 C201 H20D 109.5 . . ?
C78 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C78 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C78 C202 H20G 109.5 . . ?
C78 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C78 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C79 C103 H10J 109.5 . . ?
C79 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C79 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C79 C104 H10M 109.5 . . ?
C79 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C79 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C79 C105 H10P 109.5 . . ?
C79 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
C79 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C80 C106 H10S 109.5 . . ?
C80 C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
C80 C106 H10U 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
C80 C107 H10V 109.5 . . ?
C80 C107 H10W 109.5 . . ?
H10V C107 H10W 109.5 . . ?
C80 C107 H10X 109.5 . . ?
H10V C107 H10X 109.5 . . ?
H10W C107 H10X 109.5 . . ?
C80 C108 H10Y 109.5 . . ?
C80 C108 H10Z 109.5 . . ?
H10Y C108 H10Z 109.5 . . ?
C80 C108 H11B 109.5 . . ?
H10Y C108 H11B 109.5 . . ?
H10Z C108 H11B 109.5 . . ?
C81 C109 H11C 109.5 . . ?
C81 C109 H11D 109.5 . . ?
H11C C109 H11D 109.5 . . ?
C81 C109 H11E 109.5 . . ?
H11C C109 H11E 109.5 . . ?
H11D C109 H11E 109.5 . . ?
C81 C110 H11F 109.5 . . ?
C81 C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C81 C110 H11H 109.5 . . ?
H11F C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
C81 C111 H11I 109.5 . . ?
C81 C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C81 C111 H11K 109.5 . . ?
H11I C111 H11K 109.5 . . ?
H11J C111 H11K 109.5 . . ?
C81 C209 H20J 109.5 . . ?
C81 C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C81 C209 H20L 109.5 . . ?
H20J C209 H20L 109.5 . . ?
H20K C209 H20L 109.5 . . ?
C81 C210 H21B 109.5 . . ?
C81 C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C81 C210 H21D 109.5 . . ?
H21B C210 H21D 109.5 . . ?
H21C C210 H21D 109.5 . . ?
C81 C211 H21E 109.5 . . ?
C81 C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C81 C211 H21G 109.5 . . ?
H21E C211 H21G 109.5 . . ?
H21F C211 H21G 109.5 . . ?
C82 C112 H11L 109.5 . . ?
C82 C112 H11M 109.5 . . ?
H11L C112 H11M 109.5 . . ?
C82 C112 H11N 109.5 . . ?
H11L C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C82 C113 H11O 109.5 . . ?
C82 C113 H11P 109.5 . . ?
H11O C113 H11P 109.5 . . ?
C82 C113 H11Q 109.5 . . ?
H11O C113 H11Q 109.5 . . ?
H11P C113 H11Q 109.5 . . ?
C82 C114 H11R 109.5 . . ?
C82 C114 H11S 109.5 . . ?
H11R C114 H11S 109.5 . . ?
C82 C114 H11T 109.5 . . ?
H11R C114 H11T 109.5 . . ?
H11S C114 H11T 109.5 . . ?
C83 C115 H11U 109.5 . . ?
C83 C115 H11V 109.5 . . ?
H11U C115 H11V 109.5 . . ?
C83 C115 H11W 109.5 . . ?
H11U C115 H11W 109.5 . . ?
H11V C115 H11W 109.5 . . ?
C83 C116 H11X 109.5 . . ?
C83 C116 H11Y 109.5 . . ?
H11X C116 H11Y 109.5 . . ?
C83 C116 H11Z 109.5 . . ?
H11X C116 H11Z 109.5 . . ?
H11Y C116 H11Z 109.5 . . ?
C83 C117 H12A 109.5 . . ?
C83 C117 H12B 109.5 . . ?
H12A C117 H12B 109.5 . . ?
C83 C117 H12C 109.5 . . ?
H12A C117 H12C 109.5 . . ?
H12B C117 H12C 109.5 . . ?
C84 C118 H12D 109.5 . . ?
C84 C118 H12E 109.5 . . ?
H12D C118 H12E 109.5 . . ?
C84 C118 H12F 109.5 . . ?
H12D C118 H12F 109.5 . . ?
H12E C118 H12F 109.5 . . ?
C84 C119 H12G 109.5 . . ?
C84 C119 H12H 109.5 . . ?
H12G C119 H12H 109.5 . . ?
C84 C119 H12I 109.5 . . ?
H12G C119 H12I 109.5 . . ?
H12H C119 H12I 109.5 . . ?
C84 C120 H12J 109.5 . . ?
C84 C120 H12K 109.5 . . ?
H12J C120 H12K 109.5 . . ?
C84 C120 H12L 109.5 . . ?
H12J C120 H12L 109.5 . . ?
H12K C120 H12L 109.5 . . ?
N2 C121 N1 113.5(9) . . ?
N2 C121 S15 121.4(8) . . ?
N1 C121 S15 125.1(8) . . ?
N1 C122 N3 113.1(9) . . ?
N1 C122 H12M 123.4 . . ?
N3 C122 H12M 123.4 . . ?
N5 C123 N6 113.6(9) . . ?
N5 C123 S16 123.3(8) . . ?
N6 C123 S16 123.1(8) . . ?
N6 C124 N4 113.2(9) . . ?
N6 C124 H12N 123.4 . . ?
N4 C124 H12N 123.4 . . ?
N8 C125 N9 111.7(8) . . ?
N8 C125 S17 124.3(8) . . ?
N9 C125 S17 123.9(7) . . ?
N7 C126 N9 115.8(9) . . ?
N7 C126 H12O 122.1 . . ?
N9 C126 H12O 122.1 . . ?
N12 C127 N10 111.6(9) . . ?
N12 C127 S18 125.5(8) . . ?
N10 C127 S18 122.9(8) . . ?
N11 C128 N10 112.9(9) . . ?
N11 C128 H12P 123.6 . . ?
N10 C128 H12P 123.6 . . ?
N13 C129 N15 116.8(14) . . ?
N13 C129 C130 74.9(10) . . ?
N15 C129 C130 42.1(9) . . ?
N13 C129 H12Q 121.6 . . ?
N15 C129 H12Q 121.6 . . ?
C130 C129 H12Q 163.2 . . ?
N14 C130 N15 116.9(16) . . ?
N14 C130 S19 125.4(15) . . ?
N15 C130 S19 110.8(15) . . ?
N14 C130 S19' 111.2(14) . . ?
N15 C130 S19' 126.5(15) . . ?
S19 C130 S19' 50.7(6) . . ?
N14 C130 C129 76.4(11) . . ?
N15 C130 C129 40.7(8) . . ?
S19 C130 C129 146.6(13) . . ?
S19' C130 C129 152.3(13) . . ?
N16 C131 N18 113.2(10) . . ?
N16 C131 S20 112.4(9) . . ?
N18 C131 S20 128.9(9) . . ?
N16 C131 S20' 125.6(9) . . ?
N18 C131 S20' 113.9(10) . . ?
S20 C131 S20' 49.8(4) . . ?
N17 C132 N18 115.5(11) . . ?
N17 C132 H13A 122.3 . . ?
N18 C132 H13A 122.3 . . ?
N20 C133 N21 110.8(10) . . ?
N20 C133 H13B 124.6 . . ?
N21 C133 H13B 124.6 . . ?
N19 C134 N21 112.6(10) . . ?
N19 C134 S21 120.6(9) . . ?
N21 C134 S21 126.1(9) . . ?
N23 C135 N22 112.4(9) . . ?
N23 C135 S22 122.4(9) . . ?
N22 C135 S22 125.1(8) . . ?
N24 C136 N22 114.5(10) . . ?
N24 C136 H13C 122.7 . . ?
N22 C136 H13C 122.7 . . ?
O17 C137 H13D 109.5 . . ?
O17 C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
O17 C137 H13F 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
O18 C138 H13G 109.5 . . ?
O18 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
O18 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        21.65
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.154

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.059 0.047 0.120 75 42 ' '
2 0.438 0.186 1.500 5427 1807 ' '
3 0.059 0.453 0.120 75 37 ' '
4 -0.059 0.547 0.880 75 46 ' '
5 -0.059 0.953 0.880 75 40 ' '
6 0.298 0.604 0.007 6 1 ' '
7 0.298 0.896 0.007 6 2 ' '
8 0.362 0.646 0.719 8 1 ' '
9 0.362 0.854 0.719 8 1 ' '
10 0.432 0.643 0.291 10 3 ' '
11 0.432 0.857 0.291 10 2 ' '
12 0.568 0.143 0.709 10 3 ' '
13 0.568 0.357 0.709 10 2 ' '
14 0.638 0.146 0.281 8 1 ' '
15 0.638 0.354 0.281 8 1 ' '
16 0.702 0.104 0.993 6 1 ' '
17 0.702 0.396 0.993 6 2 ' '
_platon_squeeze_details          
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.

Seven CH3OH molecules per formula unit were removed by the SQUEEZE process, 
which was deduced based on the void_volume/count_electrons results 
and TG analysis.
;



# start Validation Reply Form

_vrf_THETM01_CIAC-210            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;

_vrf_PLAT201_CIAC-210            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         56 Report
RESPONSE: This is caused by the non-anisotropically refined 
tert-butyl, water and methanol molecules.
;
_vrf_PLAT222_CIAC-210            
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: It is caused by weak high-angle diffractions
and the disorder of tert-butyl groups.
;
_vrf_PLAT412_CIAC-210            
;
PROBLEM: Short Intra XH3 .. XHn     H94E   ..  H95A    ..       1.26 Ang.  
RESPONSE: It is due to the disorder of tert-butyl groups.
;

_vrf_PLAT220_CIAC-210            
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: It is due to the disorder of tert-butyl groups.
;
_vrf_PLAT241_CIAC-210            
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        O13 Check 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT242_CIAC-210            
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....       Co16 Check 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT341_CIAC-210            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0184 Ang.  
RESPONSE: It is caused by weak high-angle diffractions
and the disorder of tert-butyl groups.
;
_vrf_PLAT413_CIAC-210            
;
PROBLEM: Short Inter XH3 .. XHn     H10B   ..  H10V    ..       1.94 Ang.  
RESPONSE: It is caused by weak high-angle diffractions
and the disorder of tert-butyl groups.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CIAC-211
_database_code_depnum_ccdc_archive 'CCDC 1043697'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
'[Co27(C40H44S4O4)6(C2N3H2S)8(C4N6H2S2)4(CO3)0.25(SO3)0.75Cl10(OH)2(CH3OH)2(H2O)4]'
# Excluding the unidentified solvent molecules.
_chemical_melting_point          ?
_chemical_formula_moiety         'C284.25 H322 Cl34 Co27 N48 O37 S40.75'
_chemical_formula_sum            'C284.25 H322 Cl34 Co27 N48 O37 S40.75'
_chemical_formula_weight         9105.75
# Two CH3OH molecules and eight CHCl3 molecules per formula unit 
# i.e. 8 CH3OH and 32 CHCl3 per unit
# are included in the calculation.


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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   37.682(3)
_cell_length_b                   45.190(3)
_cell_length_c                   24.5650(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     41831(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.90
_cell_measurement_theta_max      17.40

_exptl_crystal_description       block
_exptl_crystal_colour            celadon
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18474
_exptl_absorpt_coefficient_mu    1.517
# Two CH3OH molecules and eight CHCl3 molecules per formula unit 
# i.e. 8 CH3OH and 32 CHCl3 per unit
# are included in the calculation. 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      192(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130053
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         17.40
_reflns_number_total             13315
_reflns_number_gt                10632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

isor 0.001 c67  c127 c129 c131 c133 o18
isor 0.001 c32 c52 c62 c64 c65 c36 n11
isor 0.001 c34 c58 c130 c7 c43 c1 c11 c44
isor 0.001 c38 c56 c72 c122 c63 c66
isor 0.001 c40 c20 c123 c73 c74 c81 c60
isor 0.001 o19 C16 c135 c132
 
delu 0.001 o14 c137 c70 c71 c62 c63 s6 c32 c64 c65
delu 0.001 c27 c28 n7 n8 c4 c5 s19 c129 s13 c66
delu 0.001 c65 c66 s16A c123 c3 c4 n9 c126
delu 0.001 n24 c136
eadp co16 co17
eadp s15a s15b
eadp s16a s16b
eadp o15 o16 s23 c138
eadp c81 c109 c110 c111
eadp c73 c85 c86 c87
eadp c74 c88 c89 c90
eadp c79 c103 c104 c105
eadp c80 c106 c107 c108
eadp c83 c115 c116 c117
exyz s23 c138
FREE  C120 C119
FREE C129 C130
dfix 1.50 0.01 c64 c83
dfix 1.50 0.01 c83 c115
dfix 1.50 0.01 c83 c116
dfix 1.50 0.01 c83 c117
dfix 1.50 0.01 c40 c79
dfix 1.50 0.01 c79 c103
dfix 1.50 0.01 c79 c104
dfix 1.50 0.01 c79 c105
dfix 2.54 0.01 c103 c104
dfix 2.54 0.01 c103 c105
dfix 2.54 0.01 c40 c103
dfix 2.54 0.01 c104 c105
dfix 1.50 0.01 c82 c112
dfix 1.50 0.01 c82 c113
dfix 1.50 0.01 c82 c114
dfix 2.54 0.01 c113 c112
dfix 2.54 0.01 c115 c117
dfix 1.50 0.01 c81 c110
dfix 2.0 0.01 o17 Co15

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1782P)²+461.0968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13315
_refine_ls_number_parameters     1712
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2744
_refine_ls_wR_factor_gt          0.2606
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51200(6) 0.15363(5) 0.22757(10) 0.0514(8) Uani 1 1 d . . .
Co2 Co 0.53708(6) 0.09953(5) 0.31324(9) 0.0450(7) Uani 1 1 d . . .
Co3 Co 0.45569(6) 0.07344(5) 0.30842(9) 0.0500(8) Uani 1 1 d . . .
Co4 Co 0.43278(6) 0.12567(5) 0.22109(10) 0.0549(8) Uani 1 1 d . . .
Co5 Co 0.64885(6) 0.10556(5) 0.61884(9) 0.0476(7) Uani 1 1 d . . .
Co6 Co 0.68703(6) 0.15444(5) 0.70257(9) 0.0493(7) Uani 1 1 d . . .
Co7 Co 0.65087(7) 0.12051(6) 0.80324(10) 0.0629(8) Uani 1 1 d . . .
Co8 Co 0.61090(7) 0.07069(5) 0.72218(10) 0.0607(8) Uani 1 1 d . . .
Co9 Co 0.61651(8) 0.2500 0.32715(12) 0.0424(9) Uani 1 2 d S . .
Co10 Co 0.64498(6) 0.19280(5) 0.41732(9) 0.0382(7) Uani 1 1 d . . .
Co11 Co 0.67722(8) 0.2500 0.51495(12) 0.0373(9) Uani 1 2 d S . .
Co12 Co 0.59357(8) 0.2500 0.58581(11) 0.0357(9) Uani 1 2 d S . .
Co13 Co 0.55813(6) 0.19457(4) 0.49044(8) 0.0339(7) Uani 1 1 d . . .
Co14 Co 0.52749(8) 0.2500 0.40219(12) 0.0387(9) Uani 1 2 d S . .
Co15 Co 0.49583(7) 0.06223(7) 0.54876(10) 0.0733(9) Uani 1 1 d D . .
Co16 Co 0.64562(15) 0.2500 0.87882(19) 0.0706(18) Uani 0.796(7) 2 d SP . .
Co17 Co 0.6782(7) 0.2500 0.8916(8) 0.0706(18) Uani 0.204(7) 2 d SP . .
S1 S 0.54533(13) 0.15622(10) 0.1403(2) 0.0599(15) Uani 1 1 d . . .
S2 S 0.58529(12) 0.06760(10) 0.28028(17) 0.0478(13) Uani 1 1 d . . .
S3 S 0.45134(12) 0.02173(10) 0.27426(18) 0.0507(14) Uani 1 1 d . . .
S4 S 0.41255(13) 0.10818(11) 0.1290(2) 0.0617(15) Uani 1 1 d . . .
S5 S 0.75364(13) 0.15465(11) 0.7012(2) 0.0599(15) Uani 1 1 d . . .
S6 S 0.69120(16) 0.09890(16) 0.8738(2) 0.092(2) Uani 1 1 d U . .
S7 S 0.62903(17) 0.01844(12) 0.7349(2) 0.0848(19) Uani 1 1 d . . .
S8 S 0.69027(12) 0.07532(10) 0.56234(19) 0.0538(14) Uani 1 1 d . . .
S9 S 0.64787(18) 0.2500 0.2392(2) 0.0513(19) Uani 1 2 d S . .
S10 S 0.69341(13) 0.16392(10) 0.38007(19) 0.0577(15) Uani 1 1 d . . .
S11 S 0.74085(15) 0.2500 0.5213(3) 0.0470(18) Uani 1 2 d S . .
S12 S 0.56106(16) 0.2500 0.6701(2) 0.0437(17) Uani 1 2 d S . .
S13 S 0.51097(12) 0.16447(10) 0.52837(18) 0.0522(13) Uani 1 1 d U . .
S14 S 0.46316(16) 0.2500 0.3864(3) 0.0455(18) Uani 1 2 d S . .
S15A S 0.6033(2) 0.1791(2) 0.2420(4) 0.080(3) Uani 0.777(13) 1 d P . .
S15B S 0.6005(8) 0.1967(8) 0.2138(14) 0.080(3) Uani 0.223(13) 1 d P . .
S16A S 0.6216(2) 0.14402(19) 0.2980(3) 0.074(3) Uani 0.740(11) 1 d PU . .
S16B S 0.6332(7) 0.1261(6) 0.3218(10) 0.074(3) Uani 0.260(11) 1 d P . .
S17 S 0.57235(14) 0.06640(11) 0.4511(2) 0.0682(16) Uani 1 1 d . . .
S18 S 0.58122(14) 0.10114(11) 0.50193(19) 0.0643(15) Uani 1 1 d . . .
S19 S 0.69981(18) 0.14676(19) 0.5162(3) 0.136(3) Uani 1 1 d U . .
S20 S 0.7240(2) 0.18305(18) 0.5765(3) 0.136(3) Uani 1 1 d . . .
S21A S 0.7110(3) 0.2317(2) 0.7690(4) 0.072(4) Uani 0.511(10) 1 d P . .
S21B S 0.6796(3) 0.23879(18) 0.7309(4) 0.063(5) Uani 0.489(10) 1 d P . .
S22A S 0.4965(3) 0.2323(2) 0.1653(5) 0.083(5) Uani 0.511(10) 1 d P . .
S22B S 0.5032(3) 0.2385(2) 0.2282(5) 0.076(5) Uani 0.489(10) 1 d P . .
Cl1 Cl 0.47481(11) 0.13139(9) 0.30806(17) 0.0503(13) Uani 1 1 d . . .
Cl2 Cl 0.62226(12) 0.13085(10) 0.70754(17) 0.0516(13) Uani 1 1 d . . .
Cl3 Cl 0.45081(16) 0.09103(15) 0.5741(2) 0.104(2) Uani 1 1 d . . .
Cl4 Cl 0.55909(14) 0.07056(12) 0.7752(2) 0.0761(16) Uani 1 1 d . . .
Cl5 Cl 0.40040(16) 0.07677(14) 0.3507(2) 0.099(2) Uani 1 1 d . . .
C1 C 0.4816(5) 0.1295(4) 0.1281(9) 0.043(5) Uani 1 1 d U . .
C2 C 0.5090(5) 0.1419(4) 0.1024(8) 0.054(5) Uani 1 1 d . . .
C3 C 0.5100(5) 0.1447(4) 0.0469(10) 0.074(6) Uani 1 1 d U . .
H3 H 0.5303 0.1531 0.0299 0.089 Uiso 1 1 calc R . .
C4 C 0.4815(6) 0.1353(5) 0.0148(8) 0.078(6) Uani 1 1 d U . .
C5 C 0.4519(5) 0.1241(4) 0.0393(9) 0.061(5) Uani 1 1 d U . .
H5 H 0.4318 0.1185 0.0185 0.073 Uiso 1 1 calc R . .
C6 C 0.4521(5) 0.1211(4) 0.0962(9) 0.059(6) Uani 1 1 d . . .
C7 C 0.5671(5) 0.1111(4) 0.2079(8) 0.044(5) Uani 1 1 d U . .
C8 C 0.5887(5) 0.0863(4) 0.2166(8) 0.043(5) Uani 1 1 d . . .
C9 C 0.6114(5) 0.0753(4) 0.1777(9) 0.051(5) Uani 1 1 d . . .
H9 H 0.6250 0.0581 0.1858 0.061 Uiso 1 1 calc R . .
C10 C 0.6148(5) 0.0884(5) 0.1273(9) 0.064(6) Uani 1 1 d . . .
C11 C 0.5950(5) 0.1132(4) 0.1181(8) 0.054(5) Uani 1 1 d U . .
H11 H 0.5976 0.1232 0.0844 0.065 Uiso 1 1 calc R . .
C12 C 0.5708(4) 0.1246(3) 0.1565(7) 0.048(5) Uani 1 1 d . . .
C13 C 0.5199(5) 0.0418(5) 0.2691(6) 0.037(5) Uani 1 1 d . . .
C14 C 0.4979(5) 0.0168(5) 0.2635(7) 0.048(5) Uani 1 1 d . . .
C15 C 0.5129(5) -0.0102(4) 0.2527(7) 0.054(5) Uani 1 1 d . . .
H15 H 0.4977 -0.0268 0.2488 0.065 Uiso 1 1 calc R . .
C16 C 0.5481(6) -0.0142(5) 0.2473(8) 0.063(6) Uani 1 1 d U . .
C17 C 0.5707(5) 0.0099(4) 0.2555(7) 0.056(5) Uani 1 1 d . . .
H17 H 0.5957 0.0075 0.2533 0.067 Uiso 1 1 calc R . .
C18 C 0.5562(5) 0.0369(4) 0.2666(6) 0.043(5) Uiso 1 1 d . . .
C19 C 0.4312(4) 0.0628(5) 0.1987(7) 0.043(5) Uani 1 1 d . . .
C20 C 0.4219(5) 0.0706(4) 0.1448(8) 0.054(5) Uani 1 1 d U . .
C21 C 0.4207(5) 0.0490(5) 0.1029(7) 0.058(5) Uani 1 1 d . . .
H21 H 0.4148 0.0551 0.0670 0.070 Uiso 1 1 calc R . .
C22 C 0.4277(6) 0.0201(5) 0.1123(9) 0.066(6) Uani 1 1 d . . .
C23 C 0.4359(5) 0.0123(4) 0.1647(10) 0.068(6) Uani 1 1 d . . .
H23 H 0.4401 -0.0080 0.1722 0.081 Uiso 1 1 calc R . .
C24 C 0.4386(4) 0.0325(5) 0.2079(7) 0.044(5) Uani 1 1 d . . .
C25 C 0.7256(6) 0.1141(5) 0.6292(8) 0.043(5) Uani 1 1 d . . .
C26 C 0.7569(6) 0.1259(4) 0.6517(7) 0.050(5) Uani 1 1 d . . .
C27 C 0.7888(6) 0.1154(4) 0.6389(7) 0.058(5) Uani 1 1 d U . .
H27 H 0.8092 0.1237 0.6556 0.070 Uiso 1 1 calc R . .
C28 C 0.7928(5) 0.0922(4) 0.6011(9) 0.061(5) Uani 1 1 d U . .
C29 C 0.7620(7) 0.0801(4) 0.5795(7) 0.054(5) Uani 1 1 d . . .
H29 H 0.7637 0.0637 0.5554 0.065 Uiso 1 1 calc R . .
C30 C 0.7291(5) 0.0914(5) 0.5922(8) 0.053(5) Uani 1 1 d . . .
C31 C 0.7272(6) 0.1229(4) 0.7853(8) 0.063(6) Uani 1 1 d . . .
C32 C 0.7301(7) 0.1097(5) 0.8397(10) 0.090(4) Uani 1 1 d U . .
C33 C 0.7636(6) 0.1072(5) 0.8633(8) 0.091(7) Uani 1 1 d . . .
H33 H 0.7654 0.0983 0.8982 0.109 Uiso 1 1 calc R . .
C34 C 0.7937(7) 0.1168(5) 0.8388(11) 0.088(7) Uani 1 1 d U . .
C35 C 0.7901(5) 0.1321(5) 0.7889(8) 0.080(7) Uani 1 1 d . . .
H35 H 0.8105 0.1406 0.7725 0.096 Uiso 1 1 calc R . .
C36 C 0.7578(6) 0.1349(4) 0.7637(8) 0.064(6) Uani 1 1 d U . .
C37 C 0.6616(7) 0.0554(5) 0.8069(9) 0.078(6) Uani 1 1 d . . .
C38 C 0.6571(6) 0.0267(6) 0.7888(10) 0.093(7) Uani 1 1 d U . .
C39 C 0.6764(7) 0.0039(6) 0.8166(11) 0.119(9) Uiso 1 1 d . . .
H39 H 0.6727 -0.0158 0.8048 0.143 Uiso 1 1 calc R . .
C40 C 0.6996(7) 0.0079(6) 0.8584(12) 0.133(10) Uiso 1 1 d D . .
C41 C 0.7013(7) 0.0390(6) 0.8765(12) 0.123(9) Uiso 1 1 d . . .
H41 H 0.7149 0.0436 0.9080 0.148 Uiso 1 1 calc R . .
C42 C 0.6840(6) 0.0620(5) 0.8496(10) 0.092(8) Uani 1 1 d . . .
C43 C 0.6653(5) 0.0432(5) 0.6499(8) 0.061(5) Uani 1 1 d U . .
C44 C 0.6835(5) 0.0419(4) 0.6006(7) 0.053(5) Uani 1 1 d U . .
C45 C 0.6967(5) 0.0157(4) 0.5806(9) 0.077(6) Uani 1 1 d . . .
H45 H 0.7089 0.0150 0.5469 0.093 Uiso 1 1 calc R . .
C46 C 0.6916(6) -0.0095(6) 0.6110(11) 0.088(7) Uiso 1 1 d . . .
C47 C 0.6720(7) -0.0089(5) 0.6586(11) 0.108(8) Uani 1 1 d . . .
H47 H 0.6686 -0.0267 0.6784 0.130 Uiso 1 1 calc R . .
C48 C 0.6571(5) 0.0175(5) 0.6784(9) 0.073(6) Uani 1 1 d . . .
C49 C 0.6729(6) 0.2058(5) 0.3069(10) 0.049(5) Uani 1 1 d . . .
C50 C 0.6755(5) 0.2200(4) 0.2558(11) 0.055(5) Uani 1 1 d . . .
C51 C 0.7017(6) 0.2114(5) 0.2174(8) 0.071(6) Uani 1 1 d . . .
H51 H 0.7041 0.2220 0.1843 0.085 Uiso 1 1 calc R . .
C52 C 0.7244(6) 0.1867(6) 0.2287(11) 0.087(7) Uani 1 1 d U . .
C53 C 0.7213(6) 0.1729(4) 0.2775(9) 0.078(7) Uani 1 1 d . . .
H53 H 0.7367 0.1570 0.2865 0.093 Uiso 1 1 calc R . .
C54 C 0.6950(6) 0.1824(5) 0.3153(8) 0.059(6) Uani 1 1 d . . .
C55 C 0.7175(6) 0.2072(4) 0.4499(6) 0.046(5) Uani 1 1 d . . .
C56 C 0.7270(5) 0.1838(4) 0.4147(8) 0.059(5) Uani 1 1 d U . .
C57 C 0.7620(5) 0.1736(5) 0.4064(9) 0.091(8) Uani 1 1 d . . .
H57 H 0.7661 0.1568 0.3841 0.109 Uiso 1 1 calc R . .
C58 C 0.7895(8) 0.1873(6) 0.4294(11) 0.108(8) Uani 1 1 d U . .
C59 C 0.7830(5) 0.2105(5) 0.4684(10) 0.097(8) Uani 1 1 d . . .
H59 H 0.8019 0.2190 0.4888 0.116 Uiso 1 1 calc R . .
C60 C 0.7478(5) 0.2203(4) 0.4752(7) 0.052(5) Uani 1 1 d U . .
C61 C 0.5349(5) 0.2070(4) 0.6009(7) 0.039(5) Uani 1 1 d . . .
C62 C 0.5330(6) 0.2198(5) 0.6522(10) 0.081(3) Uani 1 1 d U . .
C63 C 0.5096(5) 0.2097(5) 0.6926(9) 0.082(3) Uani 1 1 d U . .
H63 H 0.5093 0.2196 0.7267 0.099 Uiso 1 1 calc R . .
C64 C 0.4868(6) 0.1858(5) 0.6849(9) 0.082(3) Uani 1 1 d DU . .
C65 C 0.4856(6) 0.1750(4) 0.6313(8) 0.080(3) Uani 1 1 d U . .
H65 H 0.4672 0.1619 0.6209 0.095 Uiso 1 1 calc R . .
C66 C 0.5118(5) 0.1837(5) 0.5916(8) 0.071(2) Uani 1 1 d U . .
C67 C 0.4842(5) 0.2061(4) 0.4569(7) 0.048(5) Uani 1 1 d U . .
C68 C 0.4759(5) 0.1808(4) 0.4885(6) 0.045(5) Uani 1 1 d . . .
C69 C 0.4432(6) 0.1668(5) 0.4867(8) 0.069(6) Uani 1 1 d . . .
H69 H 0.4391 0.1493 0.5071 0.082 Uiso 1 1 calc R . .
C70 C 0.4164(6) 0.1788(5) 0.4545(9) 0.078(6) Uani 1 1 d U . .
C71 C 0.4225(5) 0.2051(4) 0.4253(7) 0.065(6) Uani 1 1 d U . .
H71 H 0.4040 0.2140 0.4047 0.078 Uiso 1 1 calc R . .
C72 C 0.4562(5) 0.2178(4) 0.4272(7) 0.048(5) Uani 1 1 d U . .
C73 C 0.4813(11) 0.1366(10) -0.0504(17) 0.187(7) Uiso 1 1 d . . .
C74 C 0.6410(8) 0.0767(7) 0.0860(12) 0.133(5) Uiso 1 1 d . . .
C75 C 0.5623(6) -0.0452(5) 0.2335(9) 0.091(7) Uiso 1 1 d . . .
C76 C 0.4277(6) -0.0039(5) 0.0676(10) 0.094(7) Uiso 1 1 d . . .
C77 C 0.8303(7) 0.0772(5) 0.5864(10) 0.103(8) Uiso 1 1 d . . .
C78 C 0.8316(7) 0.1131(6) 0.8627(12) 0.118(9) Uiso 1 1 d . . .
C79 C 0.7178(9) -0.0212(6) 0.8720(12) 0.336(16) Uiso 1 1 d D . .
C80 C 0.7052(12) -0.0404(9) 0.5887(18) 0.190(8) Uiso 1 1 d . . .
C81 C 0.7536(12) 0.1785(8) 0.1844(19) 0.207(9) Uiso 1 1 d D . .
C82 C 0.8356(8) 0.1820(7) 0.4204(10) 0.153(11) Uiso 1 1 d D . .
C83 C 0.4692(8) 0.1693(8) 0.7316(13) 0.239(10) Uiso 1 1 d D . .
C84 C 0.3804(6) 0.1619(5) 0.4491(9) 0.092(7) Uiso 1 1 d . . .
C85 C 0.4458(9) 0.1447(8) -0.0719(14) 0.187(7) Uiso 1 1 d . . .
H85A H 0.4381 0.1634 -0.0557 0.280 Uiso 1 1 calc R . .
H85B H 0.4287 0.1291 -0.0627 0.280 Uiso 1 1 calc R . .
H85C H 0.4470 0.1468 -0.1116 0.280 Uiso 1 1 calc R . .
C86 C 0.5077(9) 0.1600(8) -0.0687(15) 0.187(7) Uiso 1 1 d . . .
H86A H 0.5003 0.1794 -0.0549 0.280 Uiso 1 1 calc R . .
H86B H 0.5085 0.1605 -0.1086 0.280 Uiso 1 1 calc R . .
H86C H 0.5313 0.1551 -0.0545 0.280 Uiso 1 1 calc R . .
C87 C 0.4945(9) 0.1107(8) -0.0711(14) 0.187(7) Uiso 1 1 d . . .
H87A H 0.4790 0.0943 -0.0604 0.280 Uiso 1 1 calc R . .
H87B H 0.5184 0.1073 -0.0568 0.280 Uiso 1 1 calc R . .
H87C H 0.4954 0.1120 -0.1109 0.280 Uiso 1 1 calc R . .
C88 C 0.6492(7) 0.0441(6) 0.0888(11) 0.133(5) Uiso 1 1 d . . .
H88A H 0.6664 0.0390 0.0605 0.200 Uiso 1 1 calc R . .
H88B H 0.6273 0.0327 0.0831 0.200 Uiso 1 1 calc R . .
H88C H 0.6590 0.0393 0.1246 0.200 Uiso 1 1 calc R . .
C89 C 0.6330(7) 0.0861(6) 0.0265(11) 0.133(5) Uiso 1 1 d . . .
H89A H 0.6511 0.0778 0.0023 0.200 Uiso 1 1 calc R . .
H89B H 0.6332 0.1077 0.0239 0.200 Uiso 1 1 calc R . .
H89C H 0.6096 0.0786 0.0159 0.200 Uiso 1 1 calc R . .
C90 C 0.6776(7) 0.0932(6) 0.0931(11) 0.133(5) Uiso 1 1 d . . .
H90A H 0.6946 0.0856 0.0663 0.200 Uiso 1 1 calc R . .
H90B H 0.6867 0.0896 0.1299 0.200 Uiso 1 1 calc R . .
H90C H 0.6742 0.1145 0.0876 0.200 Uiso 1 1 calc R . .
C91 C 0.6025(7) -0.0466(6) 0.2338(11) 0.137(10) Uiso 1 1 d . . .
H91A H 0.6113 -0.0401 0.2694 0.205 Uiso 1 1 calc R . .
H91B H 0.6119 -0.0335 0.2053 0.205 Uiso 1 1 calc R . .
H91C H 0.6102 -0.0669 0.2269 0.205 Uiso 1 1 calc R . .
C92 C 0.5500(8) -0.0677(6) 0.2779(11) 0.140(10) Uiso 1 1 d . . .
H92A H 0.5590 -0.0615 0.3135 0.209 Uiso 1 1 calc R . .
H92B H 0.5593 -0.0874 0.2692 0.209 Uiso 1 1 calc R . .
H92C H 0.5240 -0.0684 0.2790 0.209 Uiso 1 1 calc R . .
C93 C 0.5482(7) -0.0545(6) 0.1820(12) 0.141(10) Uiso 1 1 d . . .
H93A H 0.5574 -0.0743 0.1731 0.211 Uiso 1 1 calc R . .
H93B H 0.5554 -0.0405 0.1536 0.211 Uiso 1 1 calc R . .
H93C H 0.5223 -0.0553 0.1839 0.211 Uiso 1 1 calc R . .
C94 C 0.4000(8) -0.0261(6) 0.0825(12) 0.153(11) Uiso 1 1 d . . .
H94A H 0.3993 -0.0417 0.0548 0.230 Uiso 1 1 calc R . .
H94B H 0.3768 -0.0164 0.0845 0.230 Uiso 1 1 calc R . .
H94C H 0.4058 -0.0348 0.1179 0.230 Uiso 1 1 calc R . .
C95 C 0.4235(7) 0.0105(6) 0.0092(10) 0.128(9) Uiso 1 1 d . . .
H95A H 0.4427 0.0248 0.0032 0.192 Uiso 1 1 calc R . .
H95B H 0.4006 0.0206 0.0068 0.192 Uiso 1 1 calc R . .
H95C H 0.4248 -0.0051 -0.0186 0.192 Uiso 1 1 calc R . .
C96 C 0.4639(8) -0.0200(7) 0.0705(13) 0.162(12) Uiso 1 1 d . . .
H96A H 0.4830 -0.0062 0.0613 0.243 Uiso 1 1 calc R . .
H96B H 0.4640 -0.0365 0.0447 0.243 Uiso 1 1 calc R . .
H96C H 0.4676 -0.0276 0.1075 0.243 Uiso 1 1 calc R . .
C97 C 0.8606(7) 0.0938(6) 0.6135(10) 0.121(9) Uiso 1 1 d . . .
H97A H 0.8605 0.1144 0.6011 0.182 Uiso 1 1 calc R . .
H97B H 0.8832 0.0845 0.6037 0.182 Uiso 1 1 calc R . .
H97C H 0.8575 0.0932 0.6531 0.182 Uiso 1 1 calc R . .
C98 C 0.8303(7) 0.0463(6) 0.6057(12) 0.140(10) Uiso 1 1 d . . .
H98A H 0.8104 0.0356 0.5891 0.210 Uiso 1 1 calc R . .
H98B H 0.8278 0.0459 0.6454 0.210 Uiso 1 1 calc R . .
H98C H 0.8527 0.0367 0.5955 0.210 Uiso 1 1 calc R . .
C99 C 0.8363(7) 0.0803(6) 0.5250(11) 0.134(10) Uiso 1 1 d . . .
H99A H 0.8362 0.1013 0.5151 0.201 Uiso 1 1 calc R . .
H99B H 0.8173 0.0700 0.5054 0.201 Uiso 1 1 calc R . .
H99C H 0.8592 0.0716 0.5152 0.201 Uiso 1 1 calc R . .
C100 C 0.8575(8) 0.1035(7) 0.8270(13) 0.155(11) Uiso 1 1 d . . .
H10A H 0.8564 0.1151 0.7934 0.233 Uiso 1 1 calc R . .
H10B H 0.8536 0.0825 0.8185 0.233 Uiso 1 1 calc R . .
H10C H 0.8810 0.1059 0.8437 0.233 Uiso 1 1 calc R . .
C101 C 0.8448(8) 0.1460(7) 0.8748(13) 0.168(13) Uiso 1 1 d . . .
H12A H 0.8286 0.1555 0.9006 0.252 Uiso 1 1 calc R . .
H12B H 0.8452 0.1574 0.8408 0.252 Uiso 1 1 calc R . .
H12C H 0.8687 0.1454 0.8905 0.252 Uiso 1 1 calc R . .
C102 C 0.8299(8) 0.0986(6) 0.9131(12) 0.149(11) Uiso 1 1 d . . .
H13A H 0.8112 0.1075 0.9354 0.223 Uiso 1 1 calc R . .
H13B H 0.8528 0.1005 0.9319 0.223 Uiso 1 1 calc R . .
H13C H 0.8246 0.0776 0.9073 0.223 Uiso 1 1 calc R . .
C103 C 0.7414(11) -0.0325(9) 0.8261(16) 0.336(16) Uiso 1 1 d D . .
H14A H 0.7266 -0.0413 0.7976 0.505 Uiso 1 1 calc R . .
H14B H 0.7578 -0.0474 0.8403 0.505 Uiso 1 1 calc R . .
H14C H 0.7549 -0.0159 0.8108 0.505 Uiso 1 1 calc R . .
C104 C 0.7386(13) -0.0077(10) 0.9181(16) 0.336(16) Uiso 1 1 d D . .
H16A H 0.7556 0.0067 0.9034 0.505 Uiso 1 1 calc R . .
H16B H 0.7514 -0.0232 0.9377 0.505 Uiso 1 1 calc R . .
H16C H 0.7223 0.0024 0.9431 0.505 Uiso 1 1 calc R . .
C105 C 0.6906(11) -0.0439(10) 0.8900(19) 0.336(16) Uiso 1 1 d D . .
H18A H 0.6784 -0.0519 0.8581 0.505 Uiso 1 1 calc R . .
H18B H 0.6733 -0.0345 0.9143 0.505 Uiso 1 1 calc R . .
H18C H 0.7026 -0.0600 0.9094 0.505 Uiso 1 1 calc R . .
C106 C 0.7071(10) -0.0636(8) 0.6336(14) 0.190(8) Uiso 1 1 d . . .
H19A H 0.6844 -0.0643 0.6530 0.284 Uiso 1 1 calc R . .
H19B H 0.7261 -0.0584 0.6591 0.284 Uiso 1 1 calc R . .
H19C H 0.7121 -0.0830 0.6176 0.284 Uiso 1 1 calc R . .
C107 C 0.6811(10) -0.0502(8) 0.5483(15) 0.190(8) Uiso 1 1 d . . .
H20A H 0.6579 -0.0540 0.5650 0.284 Uiso 1 1 calc R . .
H20B H 0.6900 -0.0685 0.5318 0.284 Uiso 1 1 calc R . .
H20C H 0.6787 -0.0350 0.5202 0.284 Uiso 1 1 calc R . .
C108 C 0.7360(10) -0.0364(8) 0.5585(15) 0.190(8) Uiso 1 1 d . . .
H22A H 0.7550 -0.0294 0.5825 0.284 Uiso 1 1 calc R . .
H22B H 0.7317 -0.0217 0.5299 0.284 Uiso 1 1 calc R . .
H22C H 0.7430 -0.0553 0.5419 0.284 Uiso 1 1 calc R . .
C109 C 0.7891(10) 0.1724(8) 0.2126(16) 0.207(9) Uiso 1 1 d . . .
H24A H 0.7856 0.1581 0.2421 0.310 Uiso 1 1 calc R . .
H24B H 0.7985 0.1909 0.2277 0.310 Uiso 1 1 calc R . .
H24C H 0.8060 0.1644 0.1862 0.310 Uiso 1 1 calc R . .
C110 C 0.7460(10) 0.1465(8) 0.1737(16) 0.207(9) Uiso 1 1 d D . .
H25A H 0.7408 0.1365 0.2081 0.310 Uiso 1 1 calc R . .
H25B H 0.7668 0.1373 0.1567 0.310 Uiso 1 1 calc R . .
H25C H 0.7256 0.1449 0.1493 0.310 Uiso 1 1 calc R . .
C111 C 0.7632(10) 0.1998(9) 0.1432(16) 0.207(9) Uiso 1 1 d . . .
H26A H 0.7670 0.2192 0.1603 0.310 Uiso 1 1 calc R . .
H26B H 0.7440 0.2014 0.1165 0.310 Uiso 1 1 calc R . .
H26C H 0.7850 0.1935 0.1250 0.310 Uiso 1 1 calc R . .
C112 C 0.8343(10) 0.1624(7) 0.3712(13) 0.200(15) Uiso 1 1 d D . .
H28A H 0.8224 0.1438 0.3804 0.300 Uiso 1 1 calc R . .
H28B H 0.8586 0.1582 0.3589 0.300 Uiso 1 1 calc R . .
H28C H 0.8213 0.1725 0.3420 0.300 Uiso 1 1 calc R . .
C113 C 0.8539(11) 0.2111(7) 0.4123(16) 0.25(2) Uiso 1 1 d D . .
H30A H 0.8536 0.2223 0.4465 0.376 Uiso 1 1 calc R . .
H30B H 0.8416 0.2224 0.3839 0.376 Uiso 1 1 calc R . .
H30C H 0.8786 0.2077 0.4012 0.376 Uiso 1 1 calc R . .
C114 C 0.8442(11) 0.1700(9) 0.4760(13) 0.25(2) Uiso 1 1 d D . .
H31A H 0.8439 0.1861 0.5025 0.369 Uiso 1 1 calc R . .
H31B H 0.8678 0.1608 0.4753 0.369 Uiso 1 1 calc R . .
H31C H 0.8265 0.1551 0.4862 0.369 Uiso 1 1 calc R . .
C115 C 0.4361(11) 0.1545(8) 0.7098(16) 0.239(10) Uiso 1 1 d D . .
H32A H 0.4429 0.1393 0.6832 0.359 Uiso 1 1 calc R . .
H32B H 0.4209 0.1693 0.6921 0.359 Uiso 1 1 calc R . .
H32C H 0.4231 0.1452 0.7398 0.359 Uiso 1 1 calc R . .
C116 C 0.4937(10) 0.1448(8) 0.7506(17) 0.239(10) Uiso 1 1 d D . .
H34A H 0.4970 0.1305 0.7211 0.359 Uiso 1 1 calc R . .
H34B H 0.4832 0.1348 0.7822 0.359 Uiso 1 1 calc R . .
H34C H 0.5167 0.1532 0.7609 0.359 Uiso 1 1 calc R . .
C117 C 0.4616(10) 0.1931(8) 0.7733(16) 0.239(10) Uiso 1 1 d D . .
H36A H 0.4839 0.2021 0.7853 0.359 Uiso 1 1 calc R . .
H36B H 0.4493 0.1844 0.8046 0.359 Uiso 1 1 calc R . .
H36C H 0.4465 0.2084 0.7569 0.359 Uiso 1 1 calc R . .
C118 C 0.3806(6) 0.1295(5) 0.4645(10) 0.109(8) Uiso 1 1 d . . .
H37A H 0.4016 0.1200 0.4491 0.164 Uiso 1 1 calc R . .
H37B H 0.3592 0.1200 0.4501 0.164 Uiso 1 1 calc R . .
H37C H 0.3810 0.1276 0.5042 0.164 Uiso 1 1 calc R . .
C119 C 0.3493(8) 0.1813(7) 0.4676(12) 0.154(11) Uiso 1 1 d . . .
H38A H 0.3528 0.2016 0.4544 0.231 Uiso 1 1 calc R . .
H38B H 0.3481 0.1814 0.5075 0.231 Uiso 1 1 calc R . .
H38C H 0.3271 0.1734 0.4528 0.231 Uiso 1 1 calc R . .
C120 C 0.3710(8) 0.1585(7) 0.3846(12) 0.164(12) Uiso 1 1 d . . .
H40A H 0.3705 0.1781 0.3676 0.247 Uiso 1 1 calc R . .
H40B H 0.3477 0.1490 0.3807 0.247 Uiso 1 1 calc R . .
H40C H 0.3891 0.1463 0.3669 0.247 Uiso 1 1 calc R . .
C121 C 0.5271(5) 0.0711(4) 0.4342(10) 0.049(5) Uani 1 1 d . . .
C122 C 0.4703(6) 0.0671(4) 0.4326(9) 0.070(6) Uani 1 1 d U . .
H122 H 0.4463 0.0642 0.4434 0.084 Uiso 1 1 calc R . .
C123 C 0.5941(5) 0.1473(4) 0.3551(8) 0.056(3) Uani 1 1 d U . .
C124 C 0.5472(5) 0.1467(4) 0.4008(8) 0.042(5) Uani 1 1 d . . .
H124 H 0.5241 0.1425 0.4142 0.051 Uiso 1 1 calc R . .
C125 C 0.4646(7) 0.2123(6) 0.2041(13) 0.131(12) Uani 1 1 d . . .
C126 C 0.4136(6) 0.1951(5) 0.2097(9) 0.084(7) Uani 1 1 d U . .
H126 H 0.3885 0.1937 0.2108 0.101 Uiso 1 1 calc R . .
C127 C 0.5689(5) 0.1970(4) 0.2777(7) 0.044(5) Uani 1 1 d U . .
C128 C 0.5217(6) 0.1990(4) 0.3194(9) 0.060(6) Uani 1 1 d . . .
H128 H 0.4981 0.1954 0.3317 0.072 Uiso 1 1 calc R . .
C129 C 0.6539(6) 0.1509(5) 0.5220(9) 0.074(4) Uani 1 1 d U . .
C130 C 0.6062(5) 0.1549(4) 0.5629(7) 0.038(4) Uani 1 1 d U . .
H130 H 0.5875 0.1523 0.5884 0.046 Uiso 1 1 calc R . .
C131 C 0.6852(5) 0.1979(4) 0.6037(7) 0.042(5) Uani 1 1 d U . .
C132 C 0.6378(5) 0.2011(4) 0.6481(7) 0.040(5) Uani 1 1 d U . .
H132 H 0.6194 0.1977 0.6738 0.048 Uiso 1 1 calc R . .
C133 C 0.5742(6) 0.0863(4) 0.5663(8) 0.058(5) Uani 1 1 d U . .
C134 C 0.5522(8) 0.0650(5) 0.6370(8) 0.077(7) Uani 1 1 d . . .
H134 H 0.5372 0.0543 0.6610 0.093 Uiso 1 1 calc R . .
C135 C 0.6748(6) 0.2088(5) 0.7882(10) 0.077(6) Uani 1 1 d U . .
C136 C 0.6489(7) 0.1860(6) 0.8482(10) 0.094(8) Uani 1 1 d U . .
H136 H 0.6360 0.1814 0.8804 0.113 Uiso 1 1 calc R . .
C137 C 0.5976(8) 0.1077(6) 0.8928(11) 0.151(12) Uani 1 1 d U . .
H42A H 0.5738 0.1118 0.9069 0.226 Uiso 1 1 calc R . .
H42B H 0.6153 0.1136 0.9199 0.226 Uiso 1 1 calc R . .
H42C H 0.6000 0.0865 0.8852 0.226 Uiso 1 1 calc R . .
N1 N 0.4811(4) 0.0731(3) 0.3818(5) 0.049(4) Uani 1 1 d . . .
N2 N 0.5176(5) 0.0764(3) 0.3837(6) 0.047(4) Uani 1 1 d . . .
N3 N 0.4996(5) 0.0659(3) 0.4674(7) 0.066(5) Uani 1 1 d . . .
N4 N 0.5676(4) 0.1673(3) 0.4212(5) 0.028(3) Uani 1 1 d . . .
N5 N 0.5976(4) 0.1676(3) 0.3913(6) 0.043(4) Uani 1 1 d . . .
N6 N 0.5623(4) 0.1320(3) 0.3583(6) 0.049(4) Uani 1 1 d . . .
N7 N 0.4354(4) 0.1721(4) 0.2146(6) 0.066(4) Uani 1 1 d U . .
N8 N 0.4698(5) 0.1835(4) 0.2119(8) 0.087(6) Uani 1 1 d U . .
N9 N 0.4316(5) 0.2207(4) 0.2030(9) 0.097(6) Uani 1 1 d U . .
N10 N 0.5429(4) 0.2191(3) 0.3403(5) 0.041(4) Uani 1 1 d . . .
N11 N 0.5733(4) 0.2183(3) 0.3137(5) 0.038(4) Uani 1 1 d U . .
N12 N 0.5372(4) 0.1844(3) 0.2791(7) 0.054(4) Uani 1 1 d . . .
N13 N 0.6033(4) 0.1725(3) 0.5214(5) 0.035(3) Uani 1 1 d . . .
N14 N 0.6340(4) 0.1702(3) 0.4938(6) 0.041(4) Uani 1 1 d . . .
N15 N 0.6363(3) 0.1412(3) 0.5673(5) 0.047(4) Uani 1 1 d . . .
N16 N 0.6350(4) 0.2193(3) 0.6073(5) 0.033(3) Uani 1 1 d . . .
N17 N 0.6661(4) 0.2177(3) 0.5783(5) 0.032(3) Uani 1 1 d . . .
N18 N 0.6695(4) 0.1877(3) 0.6499(5) 0.048(4) Uani 1 1 d . . .
N19 N 0.5839(5) 0.0739(4) 0.6507(7) 0.064(5) Uani 1 1 d . . .
N20 N 0.5977(4) 0.0867(3) 0.6057(6) 0.053(4) Uani 1 1 d . . .
N21 N 0.5423(4) 0.0726(4) 0.5831(7) 0.077(5) Uani 1 1 d . . .
N22 N 0.6573(5) 0.1663(4) 0.8124(7) 0.069(5) Uani 1 1 d . . .
N23 N 0.6735(5) 0.1813(4) 0.7715(7) 0.081(5) Uani 1 1 d . . .
N24 N 0.6599(5) 0.2136(4) 0.8364(7) 0.092(6) Uani 1 1 d U . .
O1 O 0.4802(3) 0.1265(2) 0.1816(4) 0.049(3) Uani 1 1 d . . .
O2 O 0.5461(3) 0.1216(2) 0.2448(4) 0.045(3) Uani 1 1 d . . .
O3 O 0.5060(3) 0.0691(3) 0.2781(4) 0.041(3) Uani 1 1 d . . .
O4 O 0.4348(3) 0.0829(3) 0.2365(5) 0.050(3) Uani 1 1 d . . .
O5 O 0.6941(3) 0.1247(2) 0.6427(4) 0.046(3) Uani 1 1 d . . .
O6 O 0.6959(3) 0.1239(2) 0.7611(5) 0.055(3) Uani 1 1 d . . .
O7 O 0.6428(3) 0.0782(3) 0.7845(5) 0.060(3) Uani 1 1 d . . .
O8 O 0.6531(3) 0.0698(2) 0.6696(4) 0.056(3) Uani 1 1 d . . .
O9 O 0.6492(3) 0.2149(2) 0.3430(5) 0.047(3) Uani 1 1 d . . .
O10 O 0.6856(3) 0.2160(2) 0.4578(4) 0.038(3) Uani 1 1 d . . .
O11 O 0.5572(3) 0.2163(2) 0.5641(4) 0.040(3) Uani 1 1 d . . .
O12 O 0.5163(3) 0.2163(2) 0.4547(4) 0.041(3) Uani 1 1 d . . .
O13 O 0.3814(3) 0.1298(3) 0.2647(5) 0.085(4) Uani 1 1 d . . .
O14 O 0.6028(4) 0.1232(3) 0.8464(6) 0.096(5) Uani 1 1 d U . .
O15 O 0.6221(4) 0.2500 0.5111(6) 0.0555(18) Uiso 1 2 d S . .
O16 O 0.6004(3) 0.2181(2) 0.4475(4) 0.0555(18) Uiso 1 1 d . . .
O17 O 0.4906(3) 0.01692(19) 0.5741(4) 0.059(3) Uani 1 1 d D . .
O18 O 0.6763(3) 0.2500 0.9563(4) 0.012(3) Uani 1 2 d SU . .
O19 O 0.5874(4) 0.2500 0.8960(6) 0.045(4) Uani 1 2 d SU . .
S23 S 0.6031(2) 0.2500 0.4580(3) 0.0555(18) Uiso 0.75 2 d SP . 1
C138 C 0.6031(2) 0.2500 0.4580(3) 0.0555(18) Uiso 0.25 2 d SP . 2


_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
Co1 O2 1.979(11) . ?
Co1 O1 2.054(11) . ?
Co1 N12 2.106(15) . ?
Co1 N8 2.121(18) . ?
Co1 S1 2.486(5) . ?
Co1 Cl1 2.624(5) . ?
Co2 O2 1.985(11) . ?
Co2 O3 2.002(11) . ?
Co2 N6 2.070(14) . ?
Co2 N2 2.151(14) . ?
Co2 S2 2.457(5) . ?
Co3 O4 1.981(12) . ?
Co3 N1 2.042(14) . ?
Co3 O3 2.048(11) . ?
Co3 Cl5 2.333(6) . ?
Co3 S3 2.488(5) . ?
Co3 Cl1 2.716(5) . ?
Co4 O4 1.971(12) . ?
Co4 O1 2.034(11) . ?
Co4 N7 2.105(17) . ?
Co4 O13 2.220(12) . ?
Co4 S4 2.515(5) . ?
Co4 Cl1 2.672(5) . ?
Co5 O5 1.998(12) . ?
Co5 O8 2.046(11) . ?
Co5 N15 2.104(13) . ?
Co5 N20 2.131(14) . ?
Co5 S8 2.496(5) . ?
Co5 Cl2 2.657(5) . ?
Co6 O5 2.010(12) . ?
Co6 O6 2.019(12) . ?
Co6 N18 2.089(13) . ?
Co6 N23 2.145(16) . ?
Co6 S5 2.510(5) . ?
Co6 Cl2 2.666(5) . ?
Co7 O7 1.989(12) . ?
Co7 O6 1.994(13) . ?
Co7 N22 2.095(18) . ?
Co7 O14 2.103(13) . ?
Co7 S6 2.504(6) . ?
Co7 Cl2 2.628(5) . ?
Co8 O7 1.976(12) . ?
Co8 N19 2.034(16) . ?
Co8 O8 2.049(12) . ?
Co8 Cl4 2.347(6) . ?
Co8 S7 2.478(6) . ?
Co9 O9 2.047(12) 7_565 ?
Co9 O9 2.047(12) . ?
Co9 N11 2.193(13) . ?
Co9 N11 2.193(13) 7_565 ?
Co9 S9 2.463(7) . ?
Co10 O9 2.085(11) . ?
Co10 O10 2.104(11) . ?
Co10 O16 2.164(11) . ?
Co10 N14 2.177(14) . ?
Co10 N5 2.211(14) . ?
Co10 S10 2.423(5) . ?
Co11 O15 2.079(16) . ?
Co11 O10 2.105(11) . ?
Co11 O10 2.105(11) 7_565 ?
Co11 N17 2.173(13) 7_565 ?
Co11 N17 2.173(12) . ?
Co11 S11 2.403(6) . ?
Co12 O11 2.117(11) . ?
Co12 O11 2.117(11) 7_565 ?
Co12 O15 2.126(16) . ?
Co12 N16 2.155(13) 7_565 ?
Co12 N16 2.155(13) . ?
Co12 S12 2.407(6) . ?
Co13 O12 2.054(10) . ?
Co13 O11 2.059(11) . ?
Co13 N13 2.113(14) . ?
Co13 N4 2.129(13) . ?
Co13 O16 2.186(11) . ?
Co13 S13 2.424(5) . ?
Co14 O12 2.039(10) 7_565 ?
Co14 O12 2.039(10) . ?
Co14 N10 2.144(14) . ?
Co14 N10 2.144(14) 7_565 ?
Co14 S14 2.455(7) . ?
Co15 N21 2.001(16) . ?
Co15 N3 2.011(16) . ?
Co15 O17 2.149(8) . ?
Co15 Cl3 2.227(7) . ?
Co16 Co17 1.27(2) . ?
Co16 N24 2.020(18) . ?
Co16 N24 2.020(18) 7_565 ?
Co16 O18 2.228(12) . ?
Co16 O19 2.234(15) . ?
Co17 O18 1.59(2) . ?
Co17 N24 2.24(2) . ?
Co17 N24 2.24(2) 7_565 ?
S1 C12 1.769(17) . ?
S1 C2 1.777(19) . ?
S2 C8 1.784(18) . ?
S2 C18 1.797(18) . ?
S3 C24 1.767(18) . ?
S3 C14 1.789(19) . ?
S4 C20 1.777(19) . ?
S4 C6 1.79(2) . ?
S5 C36 1.78(2) . ?
S5 C26 1.784(19) . ?
S6 C32 1.76(2) . ?
S6 C42 1.79(3) . ?
S7 C38 1.73(2) . ?
S7 C48 1.75(2) . ?
S8 C30 1.79(2) . ?
S8 C44 1.796(18) . ?
S9 C50 1.76(2) 7_565 ?
S9 C50 1.76(2) . ?
S10 C56 1.771(19) . ?
S10 C54 1.80(2) . ?
S11 C60 1.776(18) . ?
S11 C60 1.776(18) 7_565 ?
S12 C62 1.78(2) . ?
S12 C62 1.78(2) 7_565 ?
S13 C66 1.78(2) . ?
S13 C68 1.801(17) . ?
S14 C72 1.786(17) 7_565 ?
S14 C72 1.786(17) . ?
S15A S15B 1.06(4) . ?
S15A C127 1.761(19) . ?
S15A S16A 2.209(14) . ?
S15B C127 1.97(4) . ?
S16A S16B 1.09(3) . ?
S16A C123 1.75(2) . ?
S16B C123 1.94(3) . ?
S17 C121 1.767(19) . ?
S17 S18 2.034(7) . ?
S18 C133 1.74(2) . ?
S19 C129 1.75(2) . ?
S19 S20 2.390(14) . ?
S20 C131 1.739(19) . ?
S21A S21B 1.541(15) . ?
S21A S21A 1.65(2) 7_565 ?
S21A C135 1.78(2) . ?
S21A S21B 2.012(14) 7_565 ?
S21B S21B 1.013(17) 7_565 ?
S21B C135 1.96(2) . ?
S21B S21A 2.012(14) 7_565 ?
S22A S22B 1.592(15) . ?
S22A S22A 1.60(2) 7_565 ?
S22A C125 1.78(3) . ?
S22A S22B 2.049(14) 7_565 ?
S22B S22B 1.040(18) 7_565 ?
S22B C125 1.97(3) . ?
S22B S22A 2.049(14) 7_565 ?
C1 O1 1.32(2) . ?
C1 C2 1.34(2) . ?
C1 C6 1.41(2) . ?
C2 C3 1.37(2) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(3) . ?
C4 C73 1.60(4) . ?
C5 C6 1.41(2) . ?
C5 H5 0.9500 . ?
C7 O2 1.29(2) . ?
C7 C8 1.40(2) . ?
C7 C12 1.41(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.36(2) . ?
C10 C74 1.51(3) . ?
C11 C12 1.41(2) . ?
C11 H11 0.9500 . ?
C13 O3 1.354(19) . ?
C13 C18 1.39(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.37(2) . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(2) . ?
C16 C75 1.54(3) . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C19 O4 1.30(2) . ?
C19 C20 1.41(2) . ?
C19 C24 1.42(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.35(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(2) . ?
C22 C76 1.54(3) . ?
C23 C24 1.41(2) . ?
C23 H23 0.9500 . ?
C25 O5 1.322(19) . ?
C25 C30 1.38(2) . ?
C25 C26 1.41(2) . ?
C26 C27 1.33(2) . ?
C27 C28 1.41(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 C77 1.61(3) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C31 O6 1.32(2) . ?
C31 C36 1.38(3) . ?
C31 C32 1.47(3) . ?
C32 C33 1.39(3) . ?
C33 C34 1.35(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.41(3) . ?
C34 C78 1.55(3) . ?
C35 C36 1.37(3) . ?
C35 H35 0.9500 . ?
C37 O7 1.36(2) . ?
C37 C42 1.38(3) . ?
C37 C38 1.38(3) . ?
C38 C39 1.43(3) . ?
C39 C40 1.36(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.48(3) . ?
C40 C79 1.524(10) . ?
C41 C42 1.39(3) . ?
C41 H41 0.9500 . ?
C43 O8 1.38(2) . ?
C43 C48 1.39(3) . ?
C43 C44 1.39(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.37(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.38(3) . ?
C46 C80 1.59(4) . ?
C47 C48 1.40(3) . ?
C47 H47 0.9500 . ?
C49 O9 1.32(2) . ?
C49 C54 1.36(3) . ?
C49 C50 1.41(3) . ?
C50 C51 1.42(3) . ?
C51 C52 1.43(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.36(3) . ?
C52 C81 1.59(4) . ?
C53 C54 1.42(3) . ?
C53 H53 0.9500 . ?
C55 O10 1.282(19) . ?
C55 C56 1.41(2) . ?
C55 C60 1.43(2) . ?
C56 C57 1.41(3) . ?
C57 C58 1.33(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.44(3) . ?
C58 C82 1.77(4) . ?
C59 C60 1.41(3) . ?
C59 H59 0.9500 . ?
C61 O11 1.306(18) . ?
C61 C66 1.39(2) . ?
C61 C62 1.39(3) . ?
C62 C63 1.40(3) . ?
C63 C64 1.39(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.40(3) . ?
C64 C83 1.520(10) . ?
C65 C66 1.44(3) . ?
C65 H65 0.9500 . ?
C67 O12 1.30(2) . ?
C67 C72 1.39(2) . ?
C67 C68 1.42(2) . ?
C68 C69 1.38(2) . ?
C69 C70 1.39(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.41(3) . ?
C70 C84 1.56(3) . ?
C71 C72 1.39(2) . ?
C71 H71 0.9500 . ?
C73 C87 1.37(4) . ?
C73 C85 1.48(4) . ?
C73 C86 1.52(4) . ?
C74 C88 1.51(3) . ?
C74 C89 1.55(3) . ?
C74 C90 1.58(3) . ?
C75 C93 1.43(3) . ?
C75 C91 1.52(3) . ?
C75 C92 1.56(3) . ?
C76 C94 1.49(3) . ?
C76 C96 1.55(3) . ?
C76 C95 1.58(3) . ?
C77 C98 1.48(3) . ?
C77 C97 1.52(3) . ?
C77 C99 1.53(3) . ?
C78 C100 1.38(3) . ?
C78 C102 1.40(3) . ?
C78 C101 1.60(4) . ?
C79 C104 1.508(10) . ?
C79 C105 1.514(10) . ?
C79 C103 1.523(10) . ?
C80 C108 1.39(4) . ?
C80 C107 1.42(4) . ?
C80 C106 1.52(4) . ?
C81 C111 1.44(5) . ?
C81 C110 1.493(10) . ?
C81 C109 1.53(5) . ?
C82 C112 1.497(10) . ?
C82 C113 1.502(10) . ?
C82 C114 1.505(10) . ?
C83 C117 1.511(10) . ?
C83 C115 1.514(10) . ?
C83 C116 1.517(10) . ?
C84 C118 1.51(3) . ?
C84 C119 1.53(3) . ?
C84 C120 1.63(3) . ?
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 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
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 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
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 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H12A 0.9800 . ?
C101 H12B 0.9800 . ?
C101 H12C 0.9800 . ?
C102 H13A 0.9800 . ?
C102 H13B 0.9800 . ?
C102 H13C 0.9800 . ?
C103 H14A 0.9800 . ?
C103 H14B 0.9800 . ?
C103 H14C 0.9800 . ?
C104 H16A 0.9800 . ?
C104 H16B 0.9800 . ?
C104 H16C 0.9800 . ?
C105 H18A 0.9800 . ?
C105 H18B 0.9800 . ?
C105 H18C 0.9800 . ?
C106 H19A 0.9800 . ?
C106 H19B 0.9800 . ?
C106 H19C 0.9800 . ?
C107 H20A 0.9800 . ?
C107 H20B 0.9800 . ?
C107 H20C 0.9800 . ?
C108 H22A 0.9800 . ?
C108 H22B 0.9800 . ?
C108 H22C 0.9800 . ?
C109 H24A 0.9800 . ?
C109 H24B 0.9800 . ?
C109 H24C 0.9800 . ?
C110 H25A 0.9800 . ?
C110 H25B 0.9800 . ?
C110 H25C 0.9800 . ?
C111 H26A 0.9800 . ?
C111 H26B 0.9800 . ?
C111 H26C 0.9800 . ?
C112 H28A 0.9800 . ?
C112 H28B 0.9800 . ?
C112 H28C 0.9800 . ?
C113 H30A 0.9800 . ?
C113 H30B 0.9800 . ?
C113 H30C 0.9800 . ?
C114 H31A 0.9800 . ?
C114 H31B 0.9800 . ?
C114 H31C 0.9800 . ?
C115 H32A 0.9800 . ?
C115 H32B 0.9800 . ?
C115 H32C 0.9800 . ?
C116 H34A 0.9800 . ?
C116 H34B 0.9800 . ?
C116 H34C 0.9800 . ?
C117 H36A 0.9800 . ?
C117 H36B 0.9800 . ?
C117 H36C 0.9800 . ?
C118 H37A 0.9800 . ?
C118 H37B 0.9800 . ?
C118 H37C 0.9800 . ?
C119 H38A 0.9800 . ?
C119 H38B 0.9800 . ?
C119 H38C 0.9800 . ?
C120 H40A 0.9800 . ?
C120 H40B 0.9800 . ?
C120 H40C 0.9800 . ?
C121 N2 1.32(2) . ?
C121 N3 1.34(2) . ?
C122 N1 1.34(2) . ?
C122 N3 1.40(2) . ?
C122 H122 0.9500 . ?
C123 N5 1.29(2) . ?
C123 N6 1.39(2) . ?
C124 N4 1.307(19) . ?
C124 N6 1.36(2) . ?
C124 H124 0.9500 . ?
C125 N9 1.30(3) . ?
C125 N8 1.33(3) . ?
C126 N7 1.33(2) . ?
C126 N9 1.35(2) . ?
C126 H126 0.9500 . ?
C127 N11 1.318(18) . ?
C127 N12 1.32(2) . ?
C128 N10 1.32(2) . ?
C128 N12 1.33(2) . ?
C128 H128 0.9500 . ?
C129 N14 1.34(2) . ?
C129 N15 1.37(2) . ?
C130 N13 1.296(19) . ?
C130 N15 1.298(19) . ?
C130 H130 0.9500 . ?
C131 N17 1.310(19) . ?
C131 N18 1.36(2) . ?
C132 N16 1.300(19) . ?
C132 N18 1.341(19) . ?
C132 H132 0.9500 . ?
C133 N20 1.31(2) . ?
C133 N21 1.41(2) . ?
C134 N19 1.30(2) . ?
C134 N21 1.42(2) . ?
C134 H134 0.9500 . ?
C135 N23 1.31(2) . ?
C135 N24 1.33(3) . ?
C136 N22 1.29(3) . ?
C136 N24 1.35(3) . ?
C136 H136 0.9500 . ?
C137 O14 1.35(2) . ?
C137 H42A 0.9800 . ?
C137 H42B 0.9800 . ?
C137 H42C 0.9800 . ?
N1 N2 1.384(18) . ?
N4 N5 1.350(16) . ?
N7 N8 1.40(2) . ?
N10 N11 1.318(16) . ?
N13 N14 1.347(16) . ?
N16 N17 1.375(16) . ?
N19 N20 1.352(18) . ?
N22 N23 1.36(2) . ?
O15 S23 1.490(17) . ?
O16 S23 1.467(11) . ?
S23 O16 1.467(11) 7_565 ?

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
O2 Co1 O1 93.4(4) . . ?
O2 Co1 N12 93.5(5) . . ?
O1 Co1 N12 171.1(6) . . ?
O2 Co1 N8 171.9(6) . . ?
O1 Co1 N8 81.0(6) . . ?
N12 Co1 N8 91.6(6) . . ?
O2 Co1 S1 83.7(3) . . ?
O1 Co1 S1 81.3(3) . . ?
N12 Co1 S1 105.0(5) . . ?
N8 Co1 S1 101.1(5) . . ?
O2 Co1 Cl1 84.6(3) . . ?
O1 Co1 Cl1 82.8(3) . . ?
N12 Co1 Cl1 92.3(4) . . ?
N8 Co1 Cl1 88.9(5) . . ?
S1 Co1 Cl1 159.59(17) . . ?
O2 Co2 O3 94.6(4) . . ?
O2 Co2 N6 91.1(5) . . ?
O3 Co2 N6 170.6(5) . . ?
O2 Co2 N2 169.8(6) . . ?
O3 Co2 N2 79.2(5) . . ?
N6 Co2 N2 94.1(6) . . ?
O2 Co2 S2 83.7(3) . . ?
O3 Co2 S2 83.5(4) . . ?
N6 Co2 S2 104.6(4) . . ?
N2 Co2 S2 103.4(4) . . ?
O4 Co3 N1 167.3(5) . . ?
O4 Co3 O3 93.7(4) . . ?
N1 Co3 O3 83.5(5) . . ?
O4 Co3 Cl5 91.7(4) . . ?
N1 Co3 Cl5 91.4(5) . . ?
O3 Co3 Cl5 174.6(3) . . ?
O4 Co3 S3 82.9(4) . . ?
N1 Co3 S3 108.8(4) . . ?
O3 Co3 S3 81.2(4) . . ?
Cl5 Co3 S3 98.7(2) . . ?
O4 Co3 Cl1 83.9(4) . . ?
N1 Co3 Cl1 83.4(4) . . ?
O3 Co3 Cl1 81.2(4) . . ?
Cl5 Co3 Cl1 100.15(19) . . ?
S3 Co3 Cl1 157.20(17) . . ?
O4 Co4 O1 94.3(4) . . ?
O4 Co4 N7 171.7(6) . . ?
O1 Co4 N7 84.5(6) . . ?
O4 Co4 O13 91.4(5) . . ?
O1 Co4 O13 174.1(5) . . ?
N7 Co4 O13 89.6(6) . . ?
O4 Co4 S4 82.9(4) . . ?
O1 Co4 S4 80.9(3) . . ?
N7 Co4 S4 105.0(4) . . ?
O13 Co4 S4 101.3(4) . . ?
O4 Co4 Cl1 85.3(4) . . ?
O1 Co4 Cl1 81.9(3) . . ?
N7 Co4 Cl1 86.4(4) . . ?
O13 Co4 Cl1 97.1(3) . . ?
S4 Co4 Cl1 158.35(18) . . ?
O5 Co5 O8 95.5(4) . . ?
O5 Co5 N15 92.1(5) . . ?
O8 Co5 N15 171.5(5) . . ?
O5 Co5 N20 171.1(5) . . ?
O8 Co5 N20 81.2(5) . . ?
N15 Co5 N20 90.7(6) . . ?
O5 Co5 S8 82.4(4) . . ?
O8 Co5 S8 81.8(4) . . ?
N15 Co5 S8 103.0(4) . . ?
N20 Co5 S8 105.2(4) . . ?
O5 Co5 Cl2 84.0(4) . . ?
O8 Co5 Cl2 82.5(3) . . ?
N15 Co5 Cl2 94.6(4) . . ?
N20 Co5 Cl2 87.4(4) . . ?
S8 Co5 Cl2 158.04(17) . . ?
O5 Co6 O6 92.4(4) . . ?
O5 Co6 N18 94.0(5) . . ?
O6 Co6 N18 169.7(5) . . ?
O5 Co6 N23 170.9(6) . . ?
O6 Co6 N23 82.2(6) . . ?
N18 Co6 N23 90.3(6) . . ?
O5 Co6 S5 82.0(4) . . ?
O6 Co6 S5 81.2(4) . . ?
N18 Co6 S5 107.7(4) . . ?
N23 Co6 S5 104.3(5) . . ?
O5 Co6 Cl2 83.5(4) . . ?
O6 Co6 Cl2 81.1(4) . . ?
N18 Co6 Cl2 91.6(4) . . ?
N23 Co6 Cl2 88.4(5) . . ?
S5 Co6 Cl2 156.55(18) . . ?
O7 Co7 O6 94.9(5) . . ?
O7 Co7 N22 172.4(6) . . ?
O6 Co7 N22 83.1(6) . . ?
O7 Co7 O14 92.3(5) . . ?
O6 Co7 O14 172.2(5) . . ?
N22 Co7 O14 89.4(7) . . ?
O7 Co7 S6 83.0(4) . . ?
O6 Co7 S6 82.7(4) . . ?
N22 Co7 S6 103.9(5) . . ?
O14 Co7 S6 101.3(4) . . ?
O7 Co7 Cl2 84.3(4) . . ?
O6 Co7 Cl2 82.6(4) . . ?
N22 Co7 Cl2 88.2(5) . . ?
O14 Co7 Cl2 95.0(4) . . ?
S6 Co7 Cl2 159.7(2) . . ?
O7 Co8 N19 163.9(6) . . ?
O7 Co8 O8 91.2(5) . . ?
N19 Co8 O8 81.1(6) . . ?
O7 Co8 Cl4 94.4(4) . . ?
N19 Co8 Cl4 93.6(6) . . ?
O8 Co8 Cl4 174.4(3) . . ?
O7 Co8 S7 84.2(4) . . ?
N19 Co8 S7 108.4(5) . . ?
O8 Co8 S7 81.2(4) . . ?
Cl4 Co8 S7 99.0(2) . . ?
O9 Co9 O9 101.8(6) 7_565 . ?
O9 Co9 N11 169.0(5) 7_565 . ?
O9 Co9 N11 88.2(4) . . ?
O9 Co9 N11 88.2(4) 7_565 7_565 ?
O9 Co9 N11 169.0(5) . 7_565 ?
N11 Co9 N11 81.6(7) . 7_565 ?
O9 Co9 S9 83.0(4) 7_565 . ?
O9 Co9 S9 83.0(4) . . ?
N11 Co9 S9 102.9(4) . . ?
N11 Co9 S9 102.9(4) 7_565 . ?
O9 Co10 O10 96.9(4) . . ?
O9 Co10 O16 96.1(5) . . ?
O10 Co10 O16 98.0(4) . . ?
O9 Co10 N14 173.4(5) . . ?
O10 Co10 N14 87.9(4) . . ?
O16 Co10 N14 78.7(5) . . ?
O9 Co10 N5 93.1(5) . . ?
O10 Co10 N5 168.5(5) . . ?
O16 Co10 N5 75.2(5) . . ?
N14 Co10 N5 81.7(5) . . ?
O9 Co10 S10 82.5(4) . . ?
O10 Co10 S10 84.2(3) . . ?
O16 Co10 S10 177.5(3) . . ?
N14 Co10 S10 102.5(4) . . ?
N5 Co10 S10 102.8(4) . . ?
O15 Co11 O10 96.9(4) . . ?
O15 Co11 O10 96.9(4) . 7_565 ?
O10 Co11 O10 93.7(6) . 7_565 ?
O15 Co11 N17 80.8(5) . 7_565 ?
O10 Co11 N17 175.0(5) . 7_565 ?
O10 Co11 N17 90.9(4) 7_565 7_565 ?
O15 Co11 N17 80.8(5) . . ?
O10 Co11 N17 90.9(4) . . ?
O10 Co11 N17 175.0(5) 7_565 . ?
N17 Co11 N17 84.3(7) 7_565 . ?
O15 Co11 S11 178.8(5) . . ?
O10 Co11 S11 83.9(3) . . ?
O10 Co11 S11 83.9(3) 7_565 . ?
N17 Co11 S11 98.4(4) 7_565 . ?
N17 Co11 S11 98.4(4) . . ?
O11 Co12 O11 91.9(5) . 7_565 ?
O11 Co12 O15 96.3(4) . . ?
O11 Co12 O15 96.3(4) 7_565 . ?
O11 Co12 N16 173.9(4) . 7_565 ?
O11 Co12 N16 93.9(4) 7_565 7_565 ?
O15 Co12 N16 81.1(5) . 7_565 ?
O11 Co12 N16 93.9(4) . . ?
O11 Co12 N16 173.9(4) 7_565 . ?
O15 Co12 N16 81.1(5) . . ?
N16 Co12 N16 80.2(6) 7_565 . ?
O11 Co12 S12 83.5(3) . . ?
O11 Co12 S12 83.5(3) 7_565 . ?
O15 Co12 S12 179.8(5) . . ?
N16 Co12 S12 99.1(4) 7_565 . ?
N16 Co12 S12 99.1(4) . . ?
O12 Co13 O11 97.7(4) . . ?
O12 Co13 N13 175.5(5) . . ?
O11 Co13 N13 85.6(4) . . ?
O12 Co13 N4 93.6(4) . . ?
O11 Co13 N4 168.7(4) . . ?
N13 Co13 N4 83.1(5) . . ?
O12 Co13 O16 96.9(4) . . ?
O11 Co13 O16 101.7(4) . . ?
N13 Co13 O16 79.4(5) . . ?
N4 Co13 O16 77.0(5) . . ?
O12 Co13 S13 82.6(3) . . ?
O11 Co13 S13 85.3(4) . . ?
N13 Co13 S13 100.8(4) . . ?
N4 Co13 S13 96.0(5) . . ?
O16 Co13 S13 172.9(3) . . ?
O12 Co14 O12 96.6(6) 7_565 . ?
O12 Co14 N10 172.0(5) 7_565 . ?
O12 Co14 N10 91.1(5) . . ?
O12 Co14 N10 91.1(5) 7_565 7_565 ?
O12 Co14 N10 172.0(5) . 7_565 ?
N10 Co14 N10 81.2(7) . 7_565 ?
O12 Co14 S14 84.1(3) 7_565 . ?
O12 Co14 S14 84.1(3) . . ?
N10 Co14 S14 99.0(4) . . ?
N10 Co14 S14 99.0(4) 7_565 . ?
N21 Co15 N3 109.7(7) . . ?
N21 Co15 O17 100.5(6) . . ?
N3 Co15 O17 111.9(5) . . ?
N21 Co15 Cl3 114.3(5) . . ?
N3 Co15 Cl3 106.5(5) . . ?
O17 Co15 Cl3 113.9(3) . . ?
Co17 Co16 N24 82.5(7) . . ?
Co17 Co16 N24 82.5(8) . 7_565 ?
N24 Co16 N24 109.1(11) . 7_565 ?
Co17 Co16 O18 44.3(9) . . ?
N24 Co16 O18 107.6(6) . . ?
N24 Co16 O18 107.6(6) 7_565 . ?
Co17 Co16 O19 154.8(10) . . ?
N24 Co16 O19 111.0(6) . . ?
N24 Co16 O19 111.0(6) 7_565 . ?
O18 Co16 O19 110.4(5) . . ?
Co16 Co17 O18 101.8(14) . . ?
Co16 Co17 N24 63.3(8) . . ?
O18 Co17 N24 126.2(8) . . ?
Co16 Co17 N24 63.3(8) . 7_565 ?
O18 Co17 N24 126.2(8) . 7_565 ?
N24 Co17 N24 94.5(13) . 7_565 ?
C12 S1 C2 104.0(8) . . ?
C12 S1 Co1 92.5(6) . . ?
C2 S1 Co1 92.6(7) . . ?
C8 S2 C18 104.2(7) . . ?
C8 S2 Co2 93.6(7) . . ?
C18 S2 Co2 93.7(7) . . ?
C24 S3 C14 99.5(8) . . ?
C24 S3 Co3 94.0(8) . . ?
C14 S3 Co3 95.9(8) . . ?
C20 S4 C6 104.1(8) . . ?
C20 S4 Co4 92.5(7) . . ?
C6 S4 Co4 92.9(7) . . ?
C36 S5 C26 102.5(9) . . ?
C36 S5 Co6 94.2(8) . . ?
C26 S5 Co6 94.4(8) . . ?
C32 S6 C42 103.2(11) . . ?
C32 S6 Co7 93.9(9) . . ?
C42 S6 Co7 92.4(8) . . ?
C38 S7 C48 104.0(11) . . ?
C38 S7 Co8 93.4(9) . . ?
C48 S7 Co8 95.1(7) . . ?
C30 S8 C44 104.1(8) . . ?
C30 S8 Co5 93.6(9) . . ?
C44 S8 Co5 94.6(6) . . ?
C50 S9 C50 101.1(12) 7_565 . ?
C50 S9 Co9 94.6(9) 7_565 . ?
C50 S9 Co9 94.6(9) . . ?
C56 S10 C54 99.6(8) . . ?
C56 S10 Co10 94.8(7) . . ?
C54 S10 Co10 96.3(9) . . ?
C60 S11 C60 98.2(11) . 7_565 ?
C60 S11 Co11 96.1(7) . . ?
C60 S11 Co11 96.1(7) 7_565 . ?
C62 S12 C62 100.0(13) . 7_565 ?
C62 S12 Co12 95.1(8) . . ?
C62 S12 Co12 95.1(8) 7_565 . ?
C66 S13 C68 106.8(8) . . ?
C66 S13 Co13 92.8(7) . . ?
C68 S13 Co13 95.7(7) . . ?
C72 S14 C72 109.0(11) 7_565 . ?
C72 S14 Co14 93.2(6) 7_565 . ?
C72 S14 Co14 93.2(6) . . ?
S15B S15A C127 84.9(18) . . ?
S15B S15A S16A 167.5(19) . . ?
C127 S15A S16A 104.4(7) . . ?
S15A S15B C127 62.8(18) . . ?
S16B S16A C123 82.4(14) . . ?
S16B S16A S15A 172.8(14) . . ?
C123 S16A S15A 104.8(7) . . ?
S16A S16B C123 63.7(14) . . ?
C121 S17 S18 102.1(6) . . ?
C133 S18 S17 103.6(7) . . ?
C129 S19 S20 104.7(8) . . ?
C131 S20 S19 100.5(7) . . ?
S21B S21A S21A 78.0(5) . 7_565 ?
S21B S21A C135 72.1(9) . . ?
S21A S21A C135 125.7(8) 7_565 . ?
S21B S21A S21B 29.5(5) . 7_565 ?
S21A S21A S21B 48.5(4) 7_565 7_565 ?
C135 S21A S21B 93.4(9) . 7_565 ?
S21B S21B S21A 102.0(5) 7_565 . ?
S21B S21B C135 133.7(8) 7_565 . ?
S21A S21B C135 59.5(8) . . ?
S21B S21B S21A 48.5(4) 7_565 7_565 ?
S21A S21B S21A 53.4(7) . 7_565 ?
C135 S21B S21A 100.3(9) . 7_565 ?
S22B S22A S22A 79.8(5) . 7_565 ?
S22B S22A C125 71.1(12) . . ?
S22A S22A C125 120.5(11) 7_565 . ?
S22B S22A S22B 30.0(6) . 7_565 ?
S22A S22A S22B 49.9(4) 7_565 7_565 ?
C125 S22A S22B 90.3(12) . 7_565 ?
S22B S22B S22A 100.2(5) 7_565 . ?
S22B S22B C125 127.0(9) 7_565 . ?
S22A S22B C125 58.9(10) . . ?
S22B S22B S22A 49.9(4) 7_565 7_565 ?
S22A S22B S22A 50.3(8) . 7_565 ?
C125 S22B S22A 94.0(10) . 7_565 ?
Co1 Cl1 Co4 75.59(14) . . ?
Co1 Cl1 Co3 120.90(16) . . ?
Co4 Cl1 Co3 75.64(13) . . ?
Co7 Cl2 Co5 120.17(18) . . ?
Co7 Cl2 Co6 74.72(14) . . ?
Co5 Cl2 Co6 77.84(14) . . ?
O1 C1 C2 122.9(18) . . ?
O1 C1 C6 119.6(18) . . ?
C2 C1 C6 117.4(18) . . ?
C1 C2 C3 122.0(19) . . ?
C1 C2 S1 120.1(15) . . ?
C3 C2 S1 117.9(15) . . ?
C2 C3 C4 120.7(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.5(18) . . ?
C5 C4 C73 117(2) . . ?
C3 C4 C73 124(2) . . ?
C4 C5 C6 118.2(18) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 122.0(18) . . ?
C5 C6 S4 118.3(15) . . ?
C1 C6 S4 119.5(16) . . ?
O2 C7 C8 122.9(17) . . ?
O2 C7 C12 122.1(17) . . ?
C8 C7 C12 114.9(17) . . ?
C9 C8 C7 123.1(17) . . ?
C9 C8 S2 118.7(14) . . ?
C7 C8 S2 118.1(15) . . ?
C8 C9 C10 121.6(17) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 116.7(17) . . ?
C11 C10 C74 122(2) . . ?
C9 C10 C74 121(2) . . ?
C10 C11 C12 122.9(17) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C7 120.6(16) . . ?
C11 C12 S1 119.8(14) . . ?
C7 C12 S1 119.6(13) . . ?
O3 C13 C18 122.0(17) . . ?
O3 C13 C14 121.4(16) . . ?
C18 C13 C14 116.6(16) . . ?
C15 C14 C13 119.5(16) . . ?
C15 C14 S3 123.0(15) . . ?
C13 C14 S3 117.5(15) . . ?
C16 C15 C14 123.1(17) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 118.7(18) . . ?
C15 C16 C75 119(2) . . ?
C17 C16 C75 122.1(19) . . ?
C18 C17 C16 119.0(17) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 122.9(16) . . ?
C17 C18 S2 119.0(14) . . ?
C13 C18 S2 118.1(15) . . ?
O4 C19 C20 121.3(18) . . ?
O4 C19 C24 122.5(15) . . ?
C20 C19 C24 116.0(17) . . ?
C19 C20 C21 121.1(17) . . ?
C19 C20 S4 119.4(16) . . ?
C21 C20 S4 119.5(16) . . ?
C22 C21 C20 122.3(17) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 117.0(17) . . ?
C21 C22 C76 124(2) . . ?
C23 C22 C76 119(2) . . ?
C22 C23 C24 124.0(18) . . ?
C22 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C23 C24 C19 119.6(16) . . ?
C23 C24 S3 122.5(16) . . ?
C19 C24 S3 117.9(14) . . ?
O5 C25 C30 121.5(18) . . ?
O5 C25 C26 121(2) . . ?
C30 C25 C26 117.3(17) . . ?
C27 C26 C25 122.0(17) . . ?
C27 C26 S5 118.9(17) . . ?
C25 C26 S5 119.0(17) . . ?
C26 C27 C28 121.2(17) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 117.2(17) . . ?
C29 C28 C77 118.8(19) . . ?
C27 C28 C77 124(2) . . ?
C30 C29 C28 121.3(17) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 120.9(18) . . ?
C29 C30 S8 119.6(18) . . ?
C25 C30 S8 119.5(17) . . ?
O6 C31 C36 123.9(17) . . ?
O6 C31 C32 119.3(18) . . ?
C36 C31 C32 116.7(19) . . ?
C33 C32 C31 119(2) . . ?
C33 C32 S6 122.3(19) . . ?
C31 C32 S6 119.1(18) . . ?
C34 C33 C32 123(2) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 117(2) . . ?
C33 C34 C78 125(2) . . ?
C35 C34 C78 118(2) . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 122.0(19) . . ?
C35 C36 S5 120.8(18) . . ?
C31 C36 S5 117.1(16) . . ?
O7 C37 C42 118(2) . . ?
O7 C37 C38 121(2) . . ?
C42 C37 C38 121(2) . . ?
C37 C38 C39 117(2) . . ?
C37 C38 S7 121(2) . . ?
C39 C38 S7 121(2) . . ?
C40 C39 C38 126(3) . . ?
C40 C39 H39 116.9 . . ?
C38 C39 H39 116.9 . . ?
C39 C40 C41 113(2) . . ?
C39 C40 C79 110(3) . . ?
C41 C40 C79 137(3) . . ?
C42 C41 C40 123(3) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C37 C42 C41 119(2) . . ?
C37 C42 S6 123.0(17) . . ?
C41 C42 S6 118(2) . . ?
O8 C43 C48 118.7(17) . . ?
O8 C43 C44 120.4(18) . . ?
C48 C43 C44 120.8(19) . . ?
C45 C44 C43 121.5(18) . . ?
C45 C44 S8 119.1(15) . . ?
C43 C44 S8 119.3(15) . . ?
C46 C45 C44 118(2) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 121(2) . . ?
C45 C46 C80 120(3) . . ?
C47 C46 C80 119(3) . . ?
C46 C47 C48 122(2) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 116(2) . . ?
C43 C48 S7 121.0(16) . . ?
C47 C48 S7 122.6(17) . . ?
O9 C49 C54 123(2) . . ?
O9 C49 C50 120(2) . . ?
C54 C49 C50 116.4(19) . . ?
C49 C50 C51 121.0(18) . . ?
C49 C50 S9 121.0(17) . . ?
C51 C50 S9 117.8(19) . . ?
C50 C51 C52 119.9(18) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 119(2) . . ?
C53 C52 C81 124(3) . . ?
C51 C52 C81 118(3) . . ?
C52 C53 C54 120(2) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 124.1(19) . . ?
C49 C54 S10 118.3(17) . . ?
C53 C54 S10 117.5(18) . . ?
O10 C55 C56 124.3(16) . . ?
O10 C55 C60 123.7(15) . . ?
C56 C55 C60 112.0(18) . . ?
C55 C56 C57 124.7(18) . . ?
C55 C56 S10 119.5(15) . . ?
C57 C56 S10 115.7(16) . . ?
C58 C57 C56 121(2) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 119(2) . . ?
C57 C58 C82 130(2) . . ?
C59 C58 C82 110(2) . . ?
C60 C59 C58 118(2) . . ?
C60 C59 H59 121.0 . . ?
C58 C59 H59 121.0 . . ?
C59 C60 C55 124.8(18) . . ?
C59 C60 S11 117.0(16) . . ?
C55 C60 S11 118.2(14) . . ?
O11 C61 C66 122.4(15) . . ?
O11 C61 C62 121.8(15) . . ?
C66 C61 C62 115.8(18) . . ?
C61 C62 C63 123(2) . . ?
C61 C62 S12 120.9(16) . . ?
C63 C62 S12 116.6(17) . . ?
C64 C63 C62 123(2) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C63 C64 C65 114(2) . . ?
C63 C64 C83 123(2) . . ?
C65 C64 C83 122(2) . . ?
C64 C65 C66 121(2) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 121.6(18) . . ?
C61 C66 S13 121.7(15) . . ?
C65 C66 S13 116.6(16) . . ?
O12 C67 C72 123.5(17) . . ?
O12 C67 C68 121.0(16) . . ?
C72 C67 C68 115.5(17) . . ?
C69 C68 C67 123.0(17) . . ?
C69 C68 S13 119.0(15) . . ?
C67 C68 S13 117.8(14) . . ?
C68 C69 C70 119.1(18) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C69 C70 C71 120.2(18) . . ?
C69 C70 C84 119.1(19) . . ?
C71 C70 C84 121(2) . . ?
C72 C71 C70 118.6(18) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C67 C72 C71 123.5(17) . . ?
C67 C72 S14 119.6(15) . . ?
C71 C72 S14 116.8(14) . . ?
C87 C73 C85 114(4) . . ?
C87 C73 C86 104(4) . . ?
C85 C73 C86 108(3) . . ?
C87 C73 C4 110(3) . . ?
C85 C73 C4 112(3) . . ?
C86 C73 C4 109(3) . . ?
C88 C74 C10 116(2) . . ?
C88 C74 C89 111(2) . . ?
C10 C74 C89 114(2) . . ?
C88 C74 C90 106(2) . . ?
C10 C74 C90 109(2) . . ?
C89 C74 C90 98(2) . . ?
C93 C75 C91 111(2) . . ?
C93 C75 C16 110(2) . . ?
C91 C75 C16 112(2) . . ?
C93 C75 C92 108(2) . . ?
C91 C75 C92 105(2) . . ?
C16 C75 C92 109.7(19) . . ?
C94 C76 C22 107(2) . . ?
C94 C76 C96 107(2) . . ?
C22 C76 C96 107(2) . . ?
C94 C76 C95 115(2) . . ?
C22 C76 C95 111(2) . . ?
C96 C76 C95 109(2) . . ?
C98 C77 C97 109(2) . . ?
C98 C77 C99 114(2) . . ?
C97 C77 C99 106(2) . . ?
C98 C77 C28 109(2) . . ?
C97 C77 C28 111(2) . . ?
C99 C77 C28 108(2) . . ?
C100 C78 C102 116(3) . . ?
C100 C78 C34 116(3) . . ?
C102 C78 C34 110(2) . . ?
C100 C78 C101 101(2) . . ?
C102 C78 C101 107(2) . . ?
C34 C78 C101 105(2) . . ?
C104 C79 C105 114.0(10) . . ?
C104 C79 C103 112.8(10) . . ?
C105 C79 C103 112.7(10) . . ?
C104 C79 C40 93(3) . . ?
C105 C79 C40 110(3) . . ?
C103 C79 C40 112.9(10) . . ?
C108 C80 C107 102(4) . . ?
C108 C80 C106 116(4) . . ?
C107 C80 C106 109(4) . . ?
C108 C80 C46 110(3) . . ?
C107 C80 C46 108(3) . . ?
C106 C80 C46 112(3) . . ?
C111 C81 C110 125(4) . . ?
C111 C81 C109 103(4) . . ?
C110 C81 C109 94(3) . . ?
C111 C81 C52 120(3) . . ?
C110 C81 C52 102(3) . . ?
C109 C81 C52 110(3) . . ?
C112 C82 C113 115.1(11) . . ?
C112 C82 C114 122(3) . . ?
C113 C82 C114 110(3) . . ?
C112 C82 C58 99(2) . . ?
C113 C82 C58 110(3) . . ?
C114 C82 C58 99(2) . . ?
C117 C83 C115 113.6(11) . . ?
C117 C83 C116 115(3) . . ?
C115 C83 C116 107(3) . . ?
C117 C83 C64 104(3) . . ?
C115 C83 C64 108(3) . . ?
C116 C83 C64 109(2) . . ?
C118 C84 C119 119(2) . . ?
C118 C84 C70 117(2) . . ?
C119 C84 C70 111(2) . . ?
C118 C84 C120 98.6(19) . . ?
C119 C84 C120 100(2) . . ?
C70 C84 C120 109(2) . . ?
C73 C85 H85A 109.5 . . ?
C73 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C73 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C73 C86 H86A 109.5 . . ?
C73 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C73 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C87 H87A 109.5 . . ?
C73 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C73 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C74 C88 H88A 109.5 . . ?
C74 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C74 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C74 C89 H89A 109.5 . . ?
C74 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C74 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 C90 H90A 109.5 . . ?
C74 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C74 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C75 C91 H91A 109.5 . . ?
C75 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C75 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C75 C92 H92A 109.5 . . ?
C75 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C75 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C75 C93 H93A 109.5 . . ?
C75 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C75 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C76 C94 H94A 109.5 . . ?
C76 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C76 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C76 C95 H95A 109.5 . . ?
C76 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C76 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C77 C98 H98A 109.5 . . ?
C77 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C77 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C77 C99 H99A 109.5 . . ?
C77 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C77 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C78 C100 H10A 109.5 . . ?
C78 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C78 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C78 C101 H12A 109.5 . . ?
C78 C101 H12B 109.5 . . ?
H12A C101 H12B 109.5 . . ?
C78 C101 H12C 109.5 . . ?
H12A C101 H12C 109.5 . . ?
H12B C101 H12C 109.5 . . ?
C78 C102 H13A 109.5 . . ?
C78 C102 H13B 109.5 . . ?
H13A C102 H13B 109.5 . . ?
C78 C102 H13C 109.5 . . ?
H13A C102 H13C 109.5 . . ?
H13B C102 H13C 109.5 . . ?
C79 C103 H14A 109.5 . . ?
C79 C103 H14B 109.5 . . ?
H14A C103 H14B 109.5 . . ?
C79 C103 H14C 109.5 . . ?
H14A C103 H14C 109.5 . . ?
H14B C103 H14C 109.5 . . ?
C79 C104 H16A 109.5 . . ?
C79 C104 H16B 109.5 . . ?
H16A C104 H16B 109.5 . . ?
C79 C104 H16C 109.5 . . ?
H16A C104 H16C 109.5 . . ?
H16B C104 H16C 109.5 . . ?
C79 C105 H18A 109.5 . . ?
C79 C105 H18B 109.5 . . ?
H18A C105 H18B 109.5 . . ?
C79 C105 H18C 109.5 . . ?
H18A C105 H18C 109.5 . . ?
H18B C105 H18C 109.5 . . ?
C80 C106 H19A 109.5 . . ?
C80 C106 H19B 109.5 . . ?
H19A C106 H19B 109.5 . . ?
C80 C106 H19C 109.5 . . ?
H19A C106 H19C 109.5 . . ?
H19B C106 H19C 109.5 . . ?
C80 C107 H20A 109.5 . . ?
C80 C107 H20B 109.5 . . ?
H20A C107 H20B 109.5 . . ?
C80 C107 H20C 109.5 . . ?
H20A C107 H20C 109.5 . . ?
H20B C107 H20C 109.5 . . ?
C80 C108 H22A 109.5 . . ?
C80 C108 H22B 109.5 . . ?
H22A C108 H22B 109.5 . . ?
C80 C108 H22C 109.5 . . ?
H22A C108 H22C 109.5 . . ?
H22B C108 H22C 109.5 . . ?
C81 C109 H24A 109.5 . . ?
C81 C109 H24B 109.5 . . ?
H24A C109 H24B 109.5 . . ?
C81 C109 H24C 109.5 . . ?
H24A C109 H24C 109.5 . . ?
H24B C109 H24C 109.5 . . ?
C81 C110 H25A 109.5 . . ?
C81 C110 H25B 109.5 . . ?
H25A C110 H25B 109.5 . . ?
C81 C110 H25C 109.5 . . ?
H25A C110 H25C 109.5 . . ?
H25B C110 H25C 109.5 . . ?
C81 C111 H26A 109.5 . . ?
C81 C111 H26B 109.5 . . ?
H26A C111 H26B 109.5 . . ?
C81 C111 H26C 109.5 . . ?
H26A C111 H26C 109.5 . . ?
H26B C111 H26C 109.5 . . ?
C82 C112 H28A 109.5 . . ?
C82 C112 H28B 109.5 . . ?
H28A C112 H28B 109.5 . . ?
C82 C112 H28C 109.5 . . ?
H28A C112 H28C 109.5 . . ?
H28B C112 H28C 109.5 . . ?
C82 C113 H30A 109.5 . . ?
C82 C113 H30B 109.5 . . ?
H30A C113 H30B 109.5 . . ?
C82 C113 H30C 109.5 . . ?
H30A C113 H30C 109.5 . . ?
H30B C113 H30C 109.5 . . ?
C82 C114 H31A 109.5 . . ?
C82 C114 H31B 109.5 . . ?
H31A C114 H31B 109.5 . . ?
C82 C114 H31C 109.5 . . ?
H31A C114 H31C 109.5 . . ?
H31B C114 H31C 109.5 . . ?
C83 C115 H32A 109.5 . . ?
C83 C115 H32B 109.5 . . ?
H32A C115 H32B 109.5 . . ?
C83 C115 H32C 109.5 . . ?
H32A C115 H32C 109.5 . . ?
H32B C115 H32C 109.5 . . ?
C83 C116 H34A 109.5 . . ?
C83 C116 H34B 109.5 . . ?
H34A C116 H34B 109.5 . . ?
C83 C116 H34C 109.5 . . ?
H34A C116 H34C 109.5 . . ?
H34B C116 H34C 109.5 . . ?
C83 C117 H36A 109.5 . . ?
C83 C117 H36B 109.5 . . ?
H36A C117 H36B 109.5 . . ?
C83 C117 H36C 109.5 . . ?
H36A C117 H36C 109.5 . . ?
H36B C117 H36C 109.5 . . ?
C84 C118 H37A 109.5 . . ?
C84 C118 H37B 109.5 . . ?
H37A C118 H37B 109.5 . . ?
C84 C118 H37C 109.5 . . ?
H37A C118 H37C 109.5 . . ?
H37B C118 H37C 109.5 . . ?
C84 C119 H38A 109.5 . . ?
C84 C119 H38B 109.5 . . ?
H38A C119 H38B 109.5 . . ?
C84 C119 H38C 109.5 . . ?
H38A C119 H38C 109.5 . . ?
H38B C119 H38C 109.5 . . ?
C84 C120 H40A 109.5 . . ?
C84 C120 H40B 109.5 . . ?
H40A C120 H40B 109.5 . . ?
C84 C120 H40C 109.5 . . ?
H40A C120 H40C 109.5 . . ?
H40B C120 H40C 109.5 . . ?
N2 C121 N3 113.3(16) . . ?
N2 C121 S17 120.4(19) . . ?
N3 C121 S17 125.7(18) . . ?
N1 C122 N3 109.7(18) . . ?
N1 C122 H122 125.1 . . ?
N3 C122 H122 125.1 . . ?
N5 C123 N6 113.9(16) . . ?
N5 C123 S16A 123.7(17) . . ?
N6 C123 S16A 121.0(17) . . ?
N5 C123 S16B 124.6(18) . . ?
N6 C123 S16B 115.8(17) . . ?
S16A C123 S16B 33.9(8) . . ?
N4 C124 N6 113.3(15) . . ?
N4 C124 H124 123.4 . . ?
N6 C124 H124 123.4 . . ?
N9 C125 N8 115(2) . . ?
N9 C125 S22A 119(2) . . ?
N8 C125 S22A 118(2) . . ?
N9 C125 S22B 123(2) . . ?
N8 C125 S22B 116(2) . . ?
S22A C125 S22B 50.0(8) . . ?
N7 C126 N9 112(2) . . ?
N7 C126 H126 124.1 . . ?
N9 C126 H126 124.1 . . ?
N11 C127 N12 114.3(15) . . ?
N11 C127 S15A 125.2(15) . . ?
N12 C127 S15A 118.7(14) . . ?
N11 C127 S15B 117.5(17) . . ?
N12 C127 S15B 124.3(16) . . ?
S15A C127 S15B 32.4(10) . . ?
N10 C128 N12 111.5(18) . . ?
N10 C128 H128 124.3 . . ?
N12 C128 H128 124.3 . . ?
N14 C129 N15 111.1(17) . . ?
N14 C129 S19 125.4(18) . . ?
N15 C129 S19 120.8(17) . . ?
N13 C130 N15 115.6(16) . . ?
N13 C130 H130 122.2 . . ?
N15 C130 H130 122.2 . . ?
N17 C131 N18 113.0(15) . . ?
N17 C131 S20 122.8(14) . . ?
N18 C131 S20 123.8(14) . . ?
N16 C132 N18 112.6(16) . . ?
N16 C132 H132 123.7 . . ?
N18 C132 H132 123.7 . . ?
N20 C133 N21 111.4(16) . . ?
N20 C133 S18 124.1(16) . . ?
N21 C133 S18 124.5(17) . . ?
N19 C134 N21 114.0(19) . . ?
N19 C134 H134 123.0 . . ?
N21 C134 H134 123.0 . . ?
N23 C135 N24 115(2) . . ?
N23 C135 S21A 120.0(19) . . ?
N24 C135 S21A 117.7(19) . . ?
N23 C135 S21B 115.7(19) . . ?
N24 C135 S21B 124.4(19) . . ?
S21A C135 S21B 48.3(7) . . ?
N22 C136 N24 115(2) . . ?
N22 C136 H136 122.7 . . ?
N24 C136 H136 122.7 . . ?
O14 C137 H42A 109.5 . . ?
O14 C137 H42B 109.5 . . ?
H42A C137 H42B 109.5 . . ?
O14 C137 H42C 109.5 . . ?
H42A C137 H42C 109.5 . . ?
H42B C137 H42C 109.5 . . ?
C122 N1 N2 107.0(15) . . ?
C122 N1 Co3 133.0(15) . . ?
N2 N1 Co3 119.6(11) . . ?
C121 N2 N1 106.4(14) . . ?
C121 N2 Co2 139.1(15) . . ?
N1 N2 Co2 111.4(12) . . ?
C121 N3 C122 103.5(16) . . ?
C121 N3 Co15 132.4(14) . . ?
C122 N3 Co15 123.7(15) . . ?
C124 N4 N5 106.9(13) . . ?
C124 N4 Co13 128.3(14) . . ?
N5 N4 Co13 124.7(12) . . ?
C123 N5 N4 106.5(14) . . ?
C123 N5 Co10 130.5(15) . . ?
N4 N5 Co10 121.7(11) . . ?
C124 N6 C123 99.3(14) . . ?
C124 N6 Co2 124.3(13) . . ?
C123 N6 Co2 136.1(14) . . ?
C126 N7 N8 106.2(17) . . ?
C126 N7 Co4 139.1(15) . . ?
N8 N7 Co4 114.5(13) . . ?
C125 N8 N7 103.4(17) . . ?
C125 N8 Co1 139.5(16) . . ?
N7 N8 Co1 116.8(13) . . ?
C125 N9 C126 103.2(19) . . ?
C128 N10 N11 108.5(15) . . ?
C128 N10 Co14 124.1(14) . . ?
N11 N10 Co14 127.3(12) . . ?
C127 N11 N10 104.1(13) . . ?
C127 N11 Co9 132.2(13) . . ?
N10 N11 Co9 123.5(11) . . ?
C127 N12 C128 101.7(16) . . ?
C127 N12 Co1 132.5(14) . . ?
C128 N12 Co1 125.3(15) . . ?
C130 N13 N14 106.0(14) . . ?
C130 N13 Co13 129.8(13) . . ?
N14 N13 Co13 123.2(10) . . ?
C129 N14 N13 105.6(15) . . ?
C129 N14 Co10 130.2(14) . . ?
N13 N14 Co10 124.2(10) . . ?
C130 N15 C129 101.7(15) . . ?
C130 N15 Co5 127.8(12) . . ?
C129 N15 Co5 128.9(13) . . ?
C132 N16 N17 107.3(13) . . ?
C132 N16 Co12 131.0(13) . . ?
N17 N16 Co12 121.6(9) . . ?
C131 N17 N16 104.9(13) . . ?
C131 N17 Co11 134.1(12) . . ?
N16 N17 Co11 120.1(9) . . ?
C132 N18 C131 101.9(14) . . ?
C132 N18 Co6 128.8(12) . . ?
C131 N18 Co6 128.5(12) . . ?
C134 N19 N20 105.9(15) . . ?
C134 N19 Co8 131.2(16) . . ?
N20 N19 Co8 122.9(13) . . ?
C133 N20 N19 109.6(14) . . ?
C133 N20 Co5 136.7(14) . . ?
N19 N20 Co5 113.3(11) . . ?
C133 N21 C134 99.0(16) . . ?
C133 N21 Co15 136.3(15) . . ?
C134 N21 Co15 124.6(16) . . ?
C136 N22 N23 105.6(18) . . ?
C136 N22 Co7 136.5(17) . . ?
N23 N22 Co7 117.8(13) . . ?
C135 N23 N22 105.0(17) . . ?
C135 N23 Co6 141.0(17) . . ?
N22 N23 Co6 114.0(13) . . ?
C135 N24 C136 99.8(19) . . ?
C135 N24 Co16 134.9(17) . . ?
C136 N24 Co16 124.2(17) . . ?
C135 N24 Co17 122.0(17) . . ?
C136 N24 Co17 130.1(16) . . ?
Co16 N24 Co17 34.1(6) . . ?
C1 O1 Co4 120.7(11) . . ?
C1 O1 Co1 117.6(11) . . ?
Co4 O1 Co1 105.1(5) . . ?
C7 O2 Co1 121.0(11) . . ?
C7 O2 Co2 120.9(11) . . ?
Co1 O2 Co2 116.0(5) . . ?
C13 O3 Co2 118.1(10) . . ?
C13 O3 Co3 120.2(10) . . ?
Co2 O3 Co3 108.6(6) . . ?
C19 O4 Co4 122.8(11) . . ?
C19 O4 Co3 121.8(10) . . ?
Co4 O4 Co3 113.5(7) . . ?
C25 O5 Co5 122.4(11) . . ?
C25 O5 Co6 123.0(12) . . ?
Co5 O5 Co6 113.1(6) . . ?
C31 O6 Co7 121.5(11) . . ?
C31 O6 Co6 119.5(11) . . ?
Co7 O6 Co6 106.4(6) . . ?
C37 O7 Co8 119.8(13) . . ?
C37 O7 Co7 123.5(12) . . ?
Co8 O7 Co7 115.9(6) . . ?
C43 O8 Co5 120.2(11) . . ?
C43 O8 Co8 119.9(11) . . ?
Co5 O8 Co8 108.0(5) . . ?
C49 O9 Co9 121.2(12) . . ?
C49 O9 Co10 119.4(12) . . ?
Co9 O9 Co10 119.5(7) . . ?
C55 O10 Co10 117.1(10) . . ?
C55 O10 Co11 117.9(10) . . ?
Co10 O10 Co11 124.7(6) . . ?
C61 O11 Co13 117.8(9) . . ?
C61 O11 Co12 118.3(9) . . ?
Co13 O11 Co12 123.6(6) . . ?
C67 O12 Co14 119.0(11) . . ?
C67 O12 Co13 121.9(11) . . ?
Co14 O12 Co13 118.0(5) . . ?
C137 O14 Co7 121.3(16) . . ?
S23 O15 Co11 121.4(9) . . ?
S23 O15 Co12 120.8(9) . . ?
Co11 O15 Co12 117.8(7) . . ?
S23 O16 Co10 121.7(7) . . ?
S23 O16 Co13 116.3(7) . . ?
Co10 O16 Co13 118.3(5) . . ?
Co17 O18 Co16 33.8(9) . . ?
O16 S23 O16 158.3(11) . 7_565 ?
O16 S23 O15 100.7(5) . . ?
O16 S23 O15 100.7(5) 7_565 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        17.40
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.157
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.191

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.029 0.049 0.407 92 41 ' '
2 0.014 0.250 0.750 5772 2235 ' '
3 0.029 0.451 0.407 92 44 ' '
4 -0.029 0.549 0.593 92 41 ' '
5 -0.015 0.750 0.250 5772 2225 ' '
6 -0.029 0.951 0.593 92 44 ' '
7 0.045 0.133 0.845 9 1 ' '
8 0.045 0.367 0.845 9 0 ' '
9 0.471 0.549 0.907 92 43 ' '
10 0.471 0.951 0.907 92 46 ' '
11 0.455 0.633 0.345 9 0 ' '
12 0.455 0.867 0.345 9 0 ' '
13 0.529 0.049 0.093 92 38 ' '
14 0.529 0.451 0.093 93 42 ' '
15 0.545 0.133 0.655 9 1 ' '
16 0.545 0.367 0.655 9 0 ' '
17 0.955 0.633 0.155 9 1 ' '
18 0.955 0.867 0.155 9 0 ' '
_platon_squeeze_details          
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.

Two CH3OH molecules and eight CHCl3 molecules per formula unit 
were removed by the SQUEEZE process, 
which was deduced based on the void_volume/count_electrons results 
and TG analysis.
;


# start Validation Reply Form
_vrf_THETM01_CIAC-211            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
_vrf_REFNR01_CIAC-211            
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
_vrf_PLAT201_CIAC-211            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         51 Report
RESPONSE: These are the non-anisotropically refined 
tert-butyl groups.
;
_vrf_PLAT222_CIAC-211            
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT088_CIAC-211            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.78 Note  
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
_vrf_PLAT220_CIAC-211            
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        9.1 Ratio 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT234_CIAC-211            
;
PROBLEM: Large Hirshfeld Difference S22B   --  C125    ..       0.26 Ang.  
RESPONSE: It is due to the disorder.
;
_vrf_PLAT241_CIAC-211            
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C79 Check 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT242_CIAC-211            
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        O18 Check 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT341_CIAC-211            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0361 Ang.  
RESPONSE: It is due to the disorder.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CIAC-212
_database_code_depnum_ccdc_archive 'CCDC 1043698'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
'[Co28(C40H44S4O4)6(C2N3H2)16(CO3)Cl11(OH)3(CH3OH)2(H2O)6]'
# Excluding the unidentified solvent molecules.
_chemical_melting_point          ?
_chemical_formula_moiety         'C283 H351 Cl11 Co28 N48 O46 S24'
_chemical_formula_sum            'C283 H351 Cl11 Co28 N48 O46 S24'
_chemical_formula_weight         7970.55
# Eight unidentified CH3OH molecules per formula unit 
# i.e. 32 CH3OH molecules per unit
# are included in the calculation.  

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   37.033(7)
_cell_length_b                   45.290(9)
_cell_length_c                   24.166(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     40532(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      22.990

_exptl_crystal_description       block
_exptl_crystal_colour            celadon
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16320
_exptl_absorpt_coefficient_mu    1.366
# Eight unidentified CH3OH molecules per formula unit 
# i.e. 32 CH3OH molecules per unit
# are included in the calculation. 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            162015
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         22.99
_reflns_number_total             28471
_reflns_number_gt                18759
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

dfix 1.54 c82 c113
dfix 1.54 c82 c112
dfix 1.54 c82 c114
dfix 1.60 c75 c91'
eadp c91 c92 c93 c91' c92' c93'
dfix 1.60 c74 c89
eadp c94 c95 c96 c94' c95' c96'
eadp c88 c89 c90 c88' c89' c90'
eadp c74 c74'
eadp c9 c10 c11 c9' c10' c11'
isor 0.01 c16 c58 c59 c74 c74'
isor 0.01 o20
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1115P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28471
_refine_ls_number_parameters     1713
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.02210(3) 0.2500 0.90416(5) 0.0179(3) Uani 1 2 d S . .
Co2 Co 0.05142(2) 0.19562(2) 0.99524(3) 0.0185(2) Uani 1 1 d . . .
Co3 Co 0.08545(3) 0.2500 1.09404(5) 0.0183(3) Uani 1 2 d S . .
Co4 Co 0.16638(3) 0.2500 1.02524(5) 0.0198(3) Uani 1 2 d S . .
Co5 Co 0.13229(2) 0.19424(2) 0.92665(3) 0.0206(2) Uani 1 1 d . . .
Co6 Co 0.10405(3) 0.2500 0.82992(5) 0.0186(3) Uani 1 2 d S . .
Co7 Co 0.02976(3) 0.10075(2) 0.81572(4) 0.0262(3) Uani 1 1 d . . .
Co8 Co -0.04974(3) 0.06885(2) 0.80932(4) 0.0260(3) Uani 1 1 d . . .
Co9 Co -0.07698(3) 0.12076(2) 0.72078(4) 0.0272(3) Uani 1 1 d . . .
Co10 Co 0.00035(3) 0.15434(2) 0.72925(4) 0.0259(3) Uani 1 1 d . . .
Co11 Co 0.14141(3) 0.10665(2) 1.12741(4) 0.0279(3) Uani 1 1 d . . .
Co12 Co 0.10592(3) 0.07102(3) 1.23369(4) 0.0333(3) Uani 1 1 d . . .
Co13 Co 0.14724(3) 0.12111(3) 1.31619(4) 0.0371(3) Uani 1 1 d . . .
Co14 Co 0.18151(3) 0.15562(2) 1.21257(4) 0.0314(3) Uani 1 1 d . . .
Co15 Co -0.01248(3) 0.06395(3) 1.05618(4) 0.0375(3) Uani 1 1 d . . .
Co16 Co -0.12164(4) 0.2500 0.75306(6) 0.0353(4) Uani 1 2 d S . .
Co17 Co 0.17173(5) 0.2500 1.40795(7) 0.0631(6) Uani 1 2 d S . .
S1 S -0.04239(6) 0.2500 0.88506(9) 0.0193(6) Uani 1 2 d S . .
S2 S 0.00312(5) 0.16494(4) 1.03282(7) 0.0264(5) Uani 1 1 d . A .
S3 S 0.05110(6) 0.2500 1.17958(9) 0.0206(6) Uani 1 2 d S . .
S4 S 0.23113(7) 0.2500 1.03270(11) 0.0334(7) Uani 1 2 d S . .
S5 S 0.18062(5) 0.16356(4) 0.89093(7) 0.0316(5) Uani 1 1 d . . .
S6 S 0.13810(7) 0.2500 0.74425(10) 0.0244(6) Uani 1 2 d S . .
S7 S 0.08291(5) 0.07222(5) 0.78208(8) 0.0337(5) Uani 1 1 d . . .
S8 S -0.04898(5) 0.01783(4) 0.77072(7) 0.0261(4) Uani 1 1 d . . .
S9 S -0.09561(5) 0.10357(4) 0.62646(7) 0.0273(5) Uani 1 1 d . . .
S10 S 0.03512(5) 0.15943(5) 0.64091(8) 0.0352(5) Uani 1 1 d . . .
S11 S 0.18274(5) 0.07755(5) 1.06643(7) 0.0314(5) Uani 1 1 d . . .
S12 S 0.12670(5) 0.01895(5) 1.24473(8) 0.0353(5) Uani 1 1 d . . .
S13 S 0.19025(6) 0.09921(5) 1.38515(8) 0.0420(6) Uani 1 1 d . . .
S14 S 0.24994(5) 0.15605(5) 1.20731(8) 0.0382(5) Uani 1 1 d . . .
Cl1 Cl -0.03504(5) 0.12782(4) 0.81040(7) 0.0267(4) Uani 1 1 d . . .
Cl2 Cl 0.11690(5) 0.13182(5) 1.21979(7) 0.0340(5) Uani 1 1 d . . .
Cl3 Cl -0.10758(5) 0.07068(5) 0.85083(8) 0.0441(6) Uani 1 1 d . . .
Cl4 Cl 0.05433(5) 0.07203(5) 1.29166(8) 0.0402(5) Uani 1 1 d . . .
Cl5 Cl -0.05956(6) 0.09107(7) 1.08236(10) 0.0745(9) Uani 1 1 d . . .
Cl6 Cl -0.14983(9) 0.2500 0.83423(13) 0.0545(9) Uani 1 2 d S . .
O1 O 0.00989(12) 0.21857(10) 0.96065(16) 0.0190(11) Uani 1 1 d . . .
O2 O 0.04828(11) 0.21750(10) 1.07042(16) 0.0188(11) Uani 1 1 d . . .
O3 O 0.17463(12) 0.21744(10) 0.96499(17) 0.0223(11) Uani 1 1 d . . .
O4 O 0.13803(12) 0.21650(10) 0.85188(16) 0.0213(11) Uani 1 1 d . . .
O5 O 0.00210(12) 0.06839(11) 0.77848(17) 0.0256(12) Uani 1 1 d . . .
O6 O -0.07070(12) 0.07831(10) 0.73428(16) 0.0223(11) Uani 1 1 d . . .
O7 O -0.02953(12) 0.12680(10) 0.68180(17) 0.0260(12) Uani 1 1 d . . .
O8 O 0.03824(12) 0.12407(10) 0.74531(17) 0.0250(12) Uani 1 1 d . . .
O9 O 0.14834(12) 0.07129(11) 1.17751(18) 0.0277(12) Uani 1 1 d . . .
O10 O 0.13920(12) 0.07855(12) 1.29729(18) 0.0324(13) Uani 1 1 d . . .
O11 O 0.19265(13) 0.12462(11) 1.27070(18) 0.0306(13) Uani 1 1 d . . .
O12 O 0.18771(12) 0.12705(11) 1.14847(18) 0.0280(12) Uani 1 1 d . . .
O13 O 0.08736(13) 0.22556(11) 0.94462(19) 0.0306(12) Uani 1 1 d . . .
O14 O 0.11031(16) 0.2500 1.0157(2) 0.0241(17) Uani 1 2 d S . .
O15 O -0.12788(14) 0.11697(12) 0.7634(2) 0.0380(14) Uani 1 1 d . . .
O16 O 0.09804(14) 0.12209(14) 1.3597(2) 0.0512(16) Uani 1 1 d . . .
O17 O 0.2280(3) 0.2500 1.3967(5) 0.122(5) Uani 1 2 d S . .
O18 O 0.1180(3) 0.2500 1.4307(4) 0.089(3) Uani 1 2 d S . .
O19 O 0.1787(2) 0.2174(2) 1.4741(3) 0.115(3) Uiso 1 1 d . . .
O20 O -0.1615(2) 0.2500 0.6843(4) 0.060(3) Uani 1 2 d SU . .
O21 O -0.01992(15) 0.01469(12) 1.0771(2) 0.0449(15) Uani 1 1 d . . .
N1 N 0.03330(14) 0.21891(12) 0.8442(2) 0.0195(13) Uani 1 1 d . . .
N2 N 0.06429(14) 0.21940(12) 0.8112(2) 0.0202(13) Uani 1 1 d . . .
N3 N 0.02566(15) 0.18639(13) 0.7758(2) 0.0249(14) Uani 1 1 d . . .
N4 N 0.05768(14) 0.16812(12) 0.9264(2) 0.0200(13) Uani 1 1 d . . .
N5 N 0.08952(16) 0.16785(13) 0.8969(2) 0.0239(14) Uani 1 1 d . . .
N6 N 0.05341(15) 0.13241(13) 0.8631(2) 0.0249(14) Uani 1 1 d . . .
N7 N 0.09434(15) 0.17239(14) 1.0286(2) 0.0253(15) Uani 1 1 d . . .
N8 N 0.12642(15) 0.16972(13) 1.0000(2) 0.0236(14) Uani 1 1 d . . .
N9 N 0.12804(15) 0.13970(14) 1.0725(2) 0.0279(15) Uani 1 1 d . . .
N10 N 0.12604(14) 0.21914(13) 1.1182(2) 0.0223(14) Uani 1 1 d . . .
N11 N 0.15788(15) 0.21878(13) 1.0886(2) 0.0223(14) Uani 1 1 d . . .
N12 N 0.16429(16) 0.18907(14) 1.1614(2) 0.0281(15) Uani 1 1 d . . .
N13 N 0.01108(16) 0.07856(14) 0.8884(2) 0.0295(15) Uani 1 1 d . . .
N14 N -0.02434(16) 0.06860(14) 0.8861(2) 0.0293(15) Uani 1 1 d . . .
N15 N -0.00687(16) 0.06750(14) 0.9737(2) 0.0318(16) Uani 1 1 d . . .
N16 N -0.08060(16) 0.16623(15) 0.7226(2) 0.0329(16) Uani 1 1 d . . .
N17 N -0.04765(17) 0.18152(15) 0.7238(2) 0.0353(16) Uani 1 1 d . . .
N18 N -0.09169(17) 0.21362(14) 0.7383(3) 0.0352(16) Uani 1 1 d . . .
N19 N 0.07512(15) 0.07282(15) 1.1619(2) 0.0336(17) Uani 1 1 d . . .
N20 N 0.08974(16) 0.08768(15) 1.1168(2) 0.0353(17) Uani 1 1 d . . .
N21 N 0.03378(16) 0.07310(15) 1.0958(2) 0.0358(17) Uani 1 1 d . . .
N22 N 0.17046(18) 0.18101(17) 1.2845(2) 0.0408(18) Uani 1 1 d . . .
N23 N 0.15590(18) 0.16658(16) 1.3287(2) 0.0429(18) Uani 1 1 d . . .
N24 N 0.1657(2) 0.21319(19) 1.3540(3) 0.057(2) Uani 1 1 d . . .
C1 C -0.02313(17) 0.20640(15) 0.9601(2) 0.0157(15) Uani 1 1 d . . .
C2 C -0.05059(17) 0.21853(15) 0.9270(2) 0.0180(16) Uani 1 1 d . . .
C3 C -0.08372(19) 0.20426(16) 0.9223(3) 0.0253(18) Uani 1 1 d . . .
H3 H -0.1019 0.2130 0.8998 0.030 Uiso 1 1 calc R . .
C4 C -0.09144(18) 0.17754(16) 0.9493(3) 0.0243(17) Uani 1 1 d . . .
C5 C -0.06429(19) 0.16668(16) 0.9846(3) 0.0264(18) Uani 1 1 d . . .
H5 H -0.0687 0.1491 1.0051 0.032 Uiso 1 1 calc R . .
C6 C -0.03122(17) 0.18081(16) 0.9903(3) 0.0207(17) Uani 1 1 d . . .
C7 C 0.02500(19) 0.20787(17) 1.1071(3) 0.0248(18) Uani 1 1 d . A .
C8 C 0.0013(2) 0.18411(19) 1.0972(3) 0.038(2) Uani 1 1 d . . .
C12 C 0.0232(2) 0.21973(19) 1.1607(3) 0.037(2) Uani 1 1 d . . .
C9 C -0.0155(3) 0.1674(3) 1.1370(5) 0.0253(16) Uani 0.554(5) 1 d P A 1
H9 H -0.0267 0.1491 1.1279 0.030 Uiso 0.554(5) 1 calc PR A 1
C10 C -0.0155(3) 0.1783(3) 1.1922(5) 0.0253(16) Uani 0.554(5) 1 d P A 1
C11 C 0.0053(4) 0.2042(3) 1.2018(6) 0.0253(16) Uani 0.554(5) 1 d P A 1
H11 H 0.0069 0.2114 1.2387 0.030 Uiso 0.554(5) 1 calc PR A 1
C74 C -0.0332(4) 0.1603(3) 1.2405(6) 0.041(3) Uiso 0.554(5) 1 d PD A 1
C88 C -0.0700(6) 0.1471(5) 1.2184(8) 0.068(2) Uiso 0.554(5) 1 d P A 1
H88A H -0.0649 0.1320 1.1906 0.102 Uiso 0.554(5) 1 calc PR A 1
H88B H -0.0844 0.1629 1.2018 0.102 Uiso 0.554(5) 1 calc PR A 1
H88C H -0.0833 0.1383 1.2493 0.102 Uiso 0.554(5) 1 calc PR A 1
C89 C -0.0002(4) 0.1371(4) 1.2619(7) 0.068(2) Uiso 0.554(5) 1 d PD A 1
H89A H 0.0060 0.1235 1.2319 0.102 Uiso 0.554(5) 1 calc PR A 1
H89B H -0.0088 0.1258 1.2940 0.102 Uiso 0.554(5) 1 calc PR A 1
H89C H 0.0212 0.1485 1.2724 0.102 Uiso 0.554(5) 1 calc PR A 1
C90 C -0.0463(5) 0.1837(4) 1.2838(7) 0.068(2) Uiso 0.554(5) 1 d P A 1
H90A H -0.0576 0.1735 1.3152 0.102 Uiso 0.554(5) 1 calc PR A 1
H90B H -0.0639 0.1969 1.2665 0.102 Uiso 0.554(5) 1 calc PR A 1
H90C H -0.0256 0.1952 1.2970 0.102 Uiso 0.554(5) 1 calc PR A 1
C9' C -0.0323(5) 0.1816(4) 1.1359(6) 0.0253(16) Uani 0.446(5) 1 d P A 2
H9' H -0.0517 0.1694 1.1242 0.030 Uiso 0.446(5) 1 calc PR A 2
C10' C -0.0358(4) 0.1964(4) 1.1873(6) 0.0253(16) Uani 0.446(5) 1 d P A 2
C11' C -0.0090(5) 0.2166(4) 1.1975(7) 0.0253(16) Uani 0.446(5) 1 d P A 2
H11' H -0.0110 0.2291 1.2290 0.030 Uiso 0.446(5) 1 calc PR A 2
C74' C -0.0671(5) 0.1899(4) 1.2241(7) 0.041(3) Uiso 0.446(5) 1 d P A 2
C88' C -0.0719(7) 0.1596(5) 1.2327(10) 0.068(2) Uiso 0.446(5) 1 d P A 2
H88D H -0.0927 0.1564 1.2570 0.102 Uiso 0.446(5) 1 calc PR A 2
H88E H -0.0502 0.1513 1.2499 0.102 Uiso 0.446(5) 1 calc PR A 2
H88F H -0.0762 0.1498 1.1971 0.102 Uiso 0.446(5) 1 calc PR A 2
C89' C -0.1017(6) 0.2019(5) 1.1938(9) 0.068(2) Uiso 0.446(5) 1 d P A 2
H89D H -0.0990 0.2232 1.1872 0.102 Uiso 0.446(5) 1 calc PR A 2
H89E H -0.1230 0.1984 1.2169 0.102 Uiso 0.446(5) 1 calc PR A 2
H89F H -0.1046 0.1917 1.1583 0.102 Uiso 0.446(5) 1 calc PR A 2
C90' C -0.0625(6) 0.2056(5) 1.2806(9) 0.068(2) Uiso 0.446(5) 1 d P A 2
H90D H -0.0593 0.2268 1.2746 0.102 Uiso 0.446(5) 1 calc PR A 2
H90E H -0.0414 0.1976 1.2998 0.102 Uiso 0.446(5) 1 calc PR A 2
H90F H -0.0841 0.2023 1.3032 0.102 Uiso 0.446(5) 1 calc PR A 2
C13 C 0.20764(19) 0.20640(17) 0.9612(3) 0.0257(18) Uani 1 1 d . . .
C14 C 0.2378(2) 0.21881(19) 0.9883(3) 0.039(2) Uani 1 1 d . . .
C15 C 0.2721(2) 0.2063(2) 0.9848(3) 0.050(3) Uani 1 1 d . . .
H15 H 0.2913 0.2150 1.0051 0.061 Uiso 1 1 calc R . .
C16 C 0.2791(2) 0.1819(2) 0.9528(4) 0.057(3) Uani 1 1 d U B .
C17 C 0.2507(2) 0.1695(2) 0.9255(3) 0.046(2) Uani 1 1 d . . .
H17 H 0.2548 0.1525 0.9034 0.055 Uiso 1 1 calc R . .
C18 C 0.21578(19) 0.18109(18) 0.9291(3) 0.0299(19) Uani 1 1 d . . .
C19 C 0.16190(18) 0.20654(15) 0.8146(3) 0.0208(16) Uani 1 1 d . . .
C20 C 0.1840(2) 0.18268(18) 0.8256(3) 0.033(2) Uani 1 1 d . . .
C21 C 0.2098(2) 0.17269(18) 0.7885(3) 0.040(2) Uani 1 1 d . . .
H21 H 0.2242 0.1561 0.7981 0.048 Uiso 1 1 calc R . .
C22 C 0.2152(2) 0.1865(2) 0.7368(3) 0.046(2) Uani 1 1 d . C .
C23 C 0.1919(2) 0.20976(18) 0.7251(3) 0.038(2) Uani 1 1 d . . .
H23 H 0.1937 0.2193 0.6902 0.045 Uiso 1 1 calc R . .
C24 C 0.16620(18) 0.21954(16) 0.7626(3) 0.0227(17) Uani 1 1 d . . .
C25 C 0.0186(2) 0.04261(18) 0.7689(3) 0.0305(19) Uani 1 1 d . . .
C26 C 0.0558(2) 0.04048(17) 0.7662(3) 0.0297(19) Uani 1 1 d . . .
C27 C 0.0725(2) 0.01373(18) 0.7526(3) 0.037(2) Uani 1 1 d . . .
H27 H 0.0981 0.0129 0.7514 0.045 Uiso 1 1 calc R . .
C28 C 0.0530(2) -0.01129(19) 0.7409(3) 0.042(2) Uani 1 1 d . . .
C29 C 0.0154(2) -0.00950(18) 0.7469(3) 0.035(2) Uani 1 1 d . . .
H29 H 0.0010 -0.0266 0.7413 0.042 Uiso 1 1 calc R . .
C30 C -0.00117(19) 0.01688(17) 0.7608(3) 0.0266(18) Uani 1 1 d . . .
C31 C -0.07226(18) 0.05865(16) 0.6943(3) 0.0225(17) Uani 1 1 d . . .
C32 C -0.06257(18) 0.02885(16) 0.7026(3) 0.0244(17) Uani 1 1 d . . .
C33 C -0.06288(19) 0.00838(17) 0.6598(3) 0.0295(19) Uani 1 1 d . . .
H33 H -0.0563 -0.0115 0.6674 0.035 Uiso 1 1 calc R . .
C34 C -0.07253(19) 0.01609(16) 0.6063(3) 0.0254(18) Uani 1 1 d . . .
C35 C -0.08286(18) 0.04523(17) 0.5978(3) 0.0262(18) Uani 1 1 d . . .
H35 H -0.0904 0.0511 0.5619 0.031 Uiso 1 1 calc R . .
C36 C -0.08257(17) 0.06630(16) 0.6404(3) 0.0217(17) Uani 1 1 d . . .
C37 C -0.0286(2) 0.12928(17) 0.6272(3) 0.0294(18) Uani 1 1 d . . .
C38 C -0.05661(18) 0.11829(16) 0.5932(3) 0.0263(18) Uani 1 1 d . . .
C39 C -0.0548(2) 0.11966(18) 0.5357(3) 0.039(2) Uani 1 1 d . . .
H39 H -0.0742 0.1118 0.5144 0.046 Uiso 1 1 calc R . .
C40 C -0.0250(2) 0.13240(19) 0.5082(3) 0.040(2) Uani 1 1 d . . .
C41 C 0.0017(2) 0.1440(2) 0.5418(3) 0.045(2) Uani 1 1 d . . .
H41 H 0.0217 0.1536 0.5249 0.054 Uiso 1 1 calc R . .
C42 C 0.00044(19) 0.14237(17) 0.5992(3) 0.0300(19) Uani 1 1 d . . .
C43 C 0.06193(19) 0.11531(18) 0.7072(3) 0.0301(19) Uani 1 1 d . . .
C44 C 0.06463(19) 0.12911(18) 0.6561(3) 0.033(2) Uani 1 1 d . . .
C45 C 0.0894(2) 0.1199(2) 0.6167(3) 0.041(2) Uani 1 1 d . . .
H45 H 0.0906 0.1301 0.5825 0.049 Uiso 1 1 calc R . .
C46 C 0.1124(2) 0.0965(2) 0.6255(3) 0.042(2) Uani 1 1 d . . .
C47 C 0.1104(2) 0.0828(2) 0.6768(3) 0.046(2) Uani 1 1 d . . .
H47 H 0.1264 0.0670 0.6850 0.056 Uiso 1 1 calc R . .
C48 C 0.08531(19) 0.09161(18) 0.7166(3) 0.033(2) Uani 1 1 d . . .
C49 C 0.1605(2) 0.04624(18) 1.1572(3) 0.0317(19) Uani 1 1 d . . .
C50 C 0.1793(2) 0.04444(18) 1.1067(3) 0.0307(19) Uani 1 1 d . . .
C51 C 0.1942(2) 0.01810(18) 1.0885(3) 0.038(2) Uani 1 1 d . . .
H51 H 0.2067 0.0179 1.0541 0.046 Uiso 1 1 calc R . .
C52 C 0.1919(2) -0.00777(19) 1.1179(3) 0.042(2) Uani 1 1 d . . .
C53 C 0.1713(2) -0.00723(19) 1.1662(3) 0.040(2) Uani 1 1 d . . .
H53 H 0.1678 -0.0249 1.1867 0.048 Uiso 1 1 calc R . .
C54 C 0.15583(19) 0.0188(2) 1.1844(3) 0.038(2) Uani 1 1 d . . .
C55 C 0.1599(2) 0.0569(2) 1.3183(3) 0.039(2) Uani 1 1 d . . .
C56 C 0.1575(2) 0.0274(2) 1.2996(3) 0.038(2) Uani 1 1 d . . .
C57 C 0.1780(3) 0.0056(2) 1.3230(3) 0.057(3) Uani 1 1 d . . .
H57 H 0.1758 -0.0140 1.3092 0.068 Uiso 1 1 calc R . .
C58 C 0.2015(3) 0.0107(2) 1.3652(4) 0.071(3) Uani 1 1 d U . .
C59 C 0.2047(3) 0.0388(2) 1.3830(4) 0.060(3) Uani 1 1 d U . .
H59 H 0.2216 0.0428 1.4116 0.073 Uiso 1 1 calc R . .
C60 C 0.1844(2) 0.06253(19) 1.3616(3) 0.039(2) Uani 1 1 d . . .
C61 C 0.2247(2) 0.12343(18) 1.2952(3) 0.034(2) Uani 1 1 d . . .
C62 C 0.2291(2) 0.11061(18) 1.3474(3) 0.036(2) Uani 1 1 d . . .
C63 C 0.2631(2) 0.10726(18) 1.3697(3) 0.036(2) Uani 1 1 d . . .
H63 H 0.2654 0.0980 1.4048 0.044 Uiso 1 1 calc R . .
C64 C 0.2942(2) 0.11682(19) 1.3430(3) 0.037(2) Uani 1 1 d . . .
C65 C 0.2888(2) 0.13236(19) 1.2939(3) 0.039(2) Uani 1 1 d . . .
H65 H 0.3091 0.1412 1.2763 0.047 Uiso 1 1 calc R . .
C66 C 0.2557(2) 0.13539(18) 1.2702(3) 0.034(2) Uani 1 1 d . . .
C67 C 0.2200(2) 0.11643(18) 1.1338(3) 0.033(2) Uani 1 1 d . . .
C68 C 0.25214(19) 0.12742(18) 1.1558(3) 0.0305(19) Uani 1 1 d . . .
C69 C 0.2856(2) 0.1164(2) 1.1414(3) 0.050(3) Uani 1 1 d . . .
H69 H 0.3068 0.1249 1.1566 0.060 Uiso 1 1 calc R . .
C70 C 0.2883(2) 0.0929(2) 1.1046(4) 0.052(3) Uani 1 1 d . . .
C71 C 0.2566(2) 0.0822(2) 1.0810(3) 0.043(2) Uani 1 1 d . . .
H71 H 0.2581 0.0667 1.0546 0.051 Uiso 1 1 calc R . .
C72 C 0.22300(19) 0.09341(18) 1.0948(3) 0.0312(19) Uani 1 1 d . . .
C73 C -0.1268(2) 0.16108(18) 0.9386(3) 0.0337(19) Uiso 1 1 d . . .
C75 C 0.3177(3) 0.1680(3) 0.9475(5) 0.094(4) Uiso 1 1 d D . .
C76 C 0.2459(3) 0.1765(2) 0.6980(4) 0.066(3) Uiso 1 1 d . . .
C77 C 0.0704(3) -0.0402(2) 0.7216(4) 0.057(3) Uiso 1 1 d . . .
C78 C -0.0704(2) -0.00655(19) 0.5588(3) 0.042(2) Uiso 1 1 d . . .
C79 C -0.0223(3) 0.1327(2) 0.4467(4) 0.057(3) Uiso 1 1 d . . .
C80 C 0.1401(3) 0.0860(2) 0.5817(4) 0.068(3) Uiso 1 1 d . . .
C81 C 0.2096(3) -0.0364(2) 1.0969(4) 0.065(3) Uiso 1 1 d . . .
C82 C 0.2239(5) -0.0143(4) 1.3916(7) 0.154(6) Uiso 1 1 d D . .
C83 C 0.3330(2) 0.11108(19) 1.3653(3) 0.042(2) Uiso 1 1 d . . .
C84 C 0.3246(3) 0.0770(3) 1.0908(4) 0.073(3) Uiso 1 1 d . . .
C85 C -0.1267(2) 0.13015(19) 0.9617(3) 0.046(2) Uiso 1 1 d . . .
H85A H -0.1499 0.1206 0.9536 0.070 Uiso 1 1 calc R . .
H85B H -0.1231 0.1309 1.0018 0.070 Uiso 1 1 calc R . .
H85C H -0.1071 0.1188 0.9446 0.070 Uiso 1 1 calc R . .
C86 C -0.1329(2) 0.1587(2) 0.8760(3) 0.054(2) Uiso 1 1 d . . .
H86A H -0.1331 0.1786 0.8598 0.081 Uiso 1 1 calc R . .
H86B H -0.1561 0.1491 0.8690 0.081 Uiso 1 1 calc R . .
H86C H -0.1134 0.1471 0.8594 0.081 Uiso 1 1 calc R . .
C87 C -0.1580(3) 0.1785(2) 0.9647(4) 0.067(3) Uiso 1 1 d . . .
H87A H -0.1582 0.1986 0.9499 0.100 Uiso 1 1 calc R . .
H87B H -0.1548 0.1792 1.0049 0.100 Uiso 1 1 calc R . .
H87C H -0.1810 0.1687 0.9560 0.100 Uiso 1 1 calc R . .
C91 C 0.3332(6) 0.1628(6) 1.0068(9) 0.100(3) Uiso 0.534(10) 1 d P B 1
H91A H 0.3169 0.1498 1.0274 0.151 Uiso 0.534(10) 1 calc PR B 1
H91B H 0.3352 0.1818 1.0261 0.151 Uiso 0.534(10) 1 calc PR B 1
H91C H 0.3571 0.1537 1.0041 0.151 Uiso 0.534(10) 1 calc PR B 1
C92 C 0.3110(6) 0.1333(5) 0.9273(10) 0.100(3) Uiso 0.534(10) 1 d P B 1
H92A H 0.2961 0.1231 0.9547 0.151 Uiso 0.534(10) 1 calc PR B 1
H92B H 0.3343 0.1232 0.9240 0.151 Uiso 0.534(10) 1 calc PR B 1
H92C H 0.2987 0.1332 0.8914 0.151 Uiso 0.534(10) 1 calc PR B 1
C93 C 0.3399(6) 0.1875(6) 0.9113(10) 0.100(3) Uiso 0.534(10) 1 d P B 1
H93A H 0.3282 0.1895 0.8752 0.151 Uiso 0.534(10) 1 calc PR B 1
H93B H 0.3639 0.1788 0.9065 0.151 Uiso 0.534(10) 1 calc PR B 1
H93C H 0.3422 0.2070 0.9285 0.151 Uiso 0.534(10) 1 calc PR B 1
C91' C 0.3168(7) 0.1356(5) 0.9720(12) 0.100(3) Uiso 0.466(10) 1 d PD B 2
H91D H 0.3083 0.1363 1.0104 0.151 Uiso 0.466(10) 1 calc PR B 2
H91E H 0.3412 0.1271 0.9709 0.151 Uiso 0.466(10) 1 calc PR B 2
H91F H 0.3004 0.1234 0.9500 0.151 Uiso 0.466(10) 1 calc PR B 2
C92' C 0.3308(7) 0.1678(7) 0.8883(10) 0.100(3) Uiso 0.466(10) 1 d P B 2
H92D H 0.3138 0.1565 0.8654 0.151 Uiso 0.466(10) 1 calc PR B 2
H92E H 0.3547 0.1586 0.8866 0.151 Uiso 0.466(10) 1 calc PR B 2
H92F H 0.3323 0.1880 0.8744 0.151 Uiso 0.466(10) 1 calc PR B 2
C93' C 0.3472(7) 0.1864(6) 0.9763(11) 0.100(3) Uiso 0.466(10) 1 d P B 2
H93D H 0.3415 0.1881 1.0158 0.151 Uiso 0.466(10) 1 calc PR B 2
H93E H 0.3481 0.2061 0.9597 0.151 Uiso 0.466(10) 1 calc PR B 2
H93F H 0.3706 0.1766 0.9717 0.151 Uiso 0.466(10) 1 calc PR B 2
C94 C 0.2833(4) 0.1751(4) 0.7329(6) 0.070(3) Uiso 0.606(9) 1 d P C 1
H94A H 0.2890 0.1947 0.7475 0.105 Uiso 0.606(9) 1 calc PR C 1
H94B H 0.3029 0.1685 0.7086 0.105 Uiso 0.606(9) 1 calc PR C 1
H94C H 0.2806 0.1612 0.7636 0.105 Uiso 0.606(9) 1 calc PR C 1
C95 C 0.2367(5) 0.1469(4) 0.6752(7) 0.070(3) Uiso 0.606(9) 1 d P C 1
H95A H 0.2328 0.1330 0.7058 0.105 Uiso 0.606(9) 1 calc PR C 1
H95B H 0.2565 0.1399 0.6519 0.105 Uiso 0.606(9) 1 calc PR C 1
H95C H 0.2146 0.1484 0.6531 0.105 Uiso 0.606(9) 1 calc PR C 1
C96 C 0.2521(5) 0.1991(4) 0.6515(7) 0.070(3) Uiso 0.606(9) 1 d P C 1
H96A H 0.2582 0.2183 0.6677 0.105 Uiso 0.606(9) 1 calc PR C 1
H96B H 0.2301 0.2009 0.6293 0.105 Uiso 0.606(9) 1 calc PR C 1
H96C H 0.2721 0.1924 0.6279 0.105 Uiso 0.606(9) 1 calc PR C 1
C94' C 0.2669(7) 0.1992(6) 0.6835(11) 0.070(3) Uiso 0.394(9) 1 d P C 2
H94D H 0.2531 0.2176 0.6861 0.105 Uiso 0.394(9) 1 calc PR C 2
H94E H 0.2754 0.1965 0.6454 0.105 Uiso 0.394(9) 1 calc PR C 2
H94F H 0.2878 0.2003 0.7084 0.105 Uiso 0.394(9) 1 calc PR C 2
C95' C 0.2527(7) 0.1433(6) 0.7017(11) 0.070(3) Uiso 0.394(9) 1 d P C 2
H95D H 0.2306 0.1333 0.7139 0.105 Uiso 0.394(9) 1 calc PR C 2
H95E H 0.2721 0.1395 0.7284 0.105 Uiso 0.394(9) 1 calc PR C 2
H95F H 0.2598 0.1357 0.6653 0.105 Uiso 0.394(9) 1 calc PR C 2
C96' C 0.2250(7) 0.1714(6) 0.6358(10) 0.070(3) Uiso 0.394(9) 1 d P C 2
H96D H 0.2079 0.1549 0.6387 0.105 Uiso 0.394(9) 1 calc PR C 2
H96E H 0.2431 0.1668 0.6075 0.105 Uiso 0.394(9) 1 calc PR C 2
H96F H 0.2120 0.1894 0.6254 0.105 Uiso 0.394(9) 1 calc PR C 2
C97 C 0.1115(2) -0.0401(2) 0.7294(4) 0.064(3) Uiso 1 1 d . . .
H97A H 0.1172 -0.0376 0.7687 0.095 Uiso 1 1 calc R . .
H97B H 0.1220 -0.0239 0.7081 0.095 Uiso 1 1 calc R . .
H97C H 0.1215 -0.0589 0.7163 0.095 Uiso 1 1 calc R . .
C98 C 0.0557(4) -0.0660(3) 0.7546(6) 0.129(5) Uiso 1 1 d . . .
H98A H 0.0617 -0.0634 0.7938 0.193 Uiso 1 1 calc R . .
H98B H 0.0664 -0.0844 0.7410 0.193 Uiso 1 1 calc R . .
H98C H 0.0294 -0.0669 0.7503 0.193 Uiso 1 1 calc R . .
C99 C 0.0613(4) -0.0440(3) 0.6624(5) 0.114(5) Uiso 1 1 d . . .
H99A H 0.0708 -0.0273 0.6413 0.170 Uiso 1 1 calc R . .
H99B H 0.0350 -0.0449 0.6581 0.170 Uiso 1 1 calc R . .
H99C H 0.0721 -0.0624 0.6487 0.170 Uiso 1 1 calc R . .
C100 C -0.0327(3) -0.0207(2) 0.5597(4) 0.074(3) Uiso 1 1 d . . .
H10A H -0.0284 -0.0296 0.5960 0.111 Uiso 1 1 calc R . .
H10B H -0.0144 -0.0055 0.5526 0.111 Uiso 1 1 calc R . .
H10C H -0.0312 -0.0359 0.5310 0.111 Uiso 1 1 calc R . .
C101 C -0.0969(3) -0.0310(3) 0.5709(4) 0.083(3) Uiso 1 1 d . . .
H28A H -0.0925 -0.0388 0.6081 0.124 Uiso 1 1 calc R . .
H28B H -0.0940 -0.0468 0.5437 0.124 Uiso 1 1 calc R . .
H28C H -0.1216 -0.0232 0.5688 0.124 Uiso 1 1 calc R . .
C102 C -0.0753(2) 0.0066(2) 0.5025(3) 0.057(3) Uiso 1 1 d . . .
H12A H -0.0574 0.0222 0.4967 0.086 Uiso 1 1 calc R . .
H12B H -0.0996 0.0149 0.4994 0.086 Uiso 1 1 calc R . .
H12C H -0.0721 -0.0088 0.4744 0.086 Uiso 1 1 calc R . .
C103 C 0.0103(4) 0.1165(4) 0.4306(6) 0.143(6) Uiso 1 1 d . . .
H13A H 0.0310 0.1241 0.4515 0.215 Uiso 1 1 calc R . .
H13B H 0.0147 0.1192 0.3909 0.215 Uiso 1 1 calc R . .
H13C H 0.0071 0.0955 0.4386 0.215 Uiso 1 1 calc R . .
C104 C -0.0548(4) 0.1230(3) 0.4178(5) 0.119(5) Uiso 1 1 d . . .
H14A H -0.0755 0.1347 0.4305 0.179 Uiso 1 1 calc R . .
H14B H -0.0592 0.1021 0.4257 0.179 Uiso 1 1 calc R . .
H14C H -0.0517 0.1258 0.3779 0.179 Uiso 1 1 calc R . .
C105 C -0.0145(3) 0.1636(3) 0.4265(5) 0.106(4) Uiso 1 1 d . . .
H30A H 0.0073 0.1712 0.4447 0.159 Uiso 1 1 calc R . .
H30B H -0.0350 0.1765 0.4352 0.159 Uiso 1 1 calc R . .
H30C H -0.0107 0.1633 0.3863 0.159 Uiso 1 1 calc R . .
C106 C 0.1784(4) 0.0972(3) 0.5987(6) 0.124(5) Uiso 1 1 d . . .
H16A H 0.1844 0.0896 0.6356 0.186 Uiso 1 1 calc R . .
H16B H 0.1785 0.1188 0.5994 0.186 Uiso 1 1 calc R . .
H16C H 0.1962 0.0901 0.5719 0.186 Uiso 1 1 calc R . .
C107 C 0.1413(3) 0.0532(3) 0.5782(4) 0.086(4) Uiso 1 1 d . . .
H31A H 0.1472 0.0449 0.6146 0.129 Uiso 1 1 calc R . .
H31B H 0.1599 0.0472 0.5514 0.129 Uiso 1 1 calc R . .
H31C H 0.1178 0.0457 0.5661 0.129 Uiso 1 1 calc R . .
C108 C 0.1312(3) 0.0974(3) 0.5265(5) 0.100(4) Uiso 1 1 d . . .
H18A H 0.1302 0.1190 0.5276 0.150 Uiso 1 1 calc R . .
H18B H 0.1077 0.0896 0.5148 0.150 Uiso 1 1 calc R . .
H18C H 0.1498 0.0911 0.5001 0.150 Uiso 1 1 calc R . .
C109 C 0.2502(3) -0.0288(3) 1.0849(5) 0.102(4) Uiso 1 1 d . . .
H19A H 0.2619 -0.0224 1.1193 0.152 Uiso 1 1 calc R . .
H19B H 0.2514 -0.0128 1.0576 0.152 Uiso 1 1 calc R . .
H19C H 0.2625 -0.0463 1.0704 0.152 Uiso 1 1 calc R . .
C110 C 0.2098(3) -0.0616(2) 1.1387(4) 0.071(3) Uiso 1 1 d . . .
H20A H 0.2214 -0.0549 1.1729 0.106 Uiso 1 1 calc R . .
H20B H 0.2231 -0.0784 1.1234 0.106 Uiso 1 1 calc R . .
H20C H 0.1849 -0.0676 1.1466 0.106 Uiso 1 1 calc R . .
C111 C 0.1919(3) -0.0462(3) 1.0436(5) 0.106(4) Uiso 1 1 d . . .
H22A H 0.1920 -0.0298 1.0171 0.160 Uiso 1 1 calc R . .
H22B H 0.1669 -0.0522 1.0511 0.160 Uiso 1 1 calc R . .
H22C H 0.2052 -0.0630 1.0281 0.160 Uiso 1 1 calc R . .
C112 C 0.2109(4) -0.0447(3) 1.3786(6) 0.133(5) Uiso 1 1 d D . .
H32A H 0.1850 -0.0460 1.3865 0.199 Uiso 1 1 calc R . .
H32B H 0.2239 -0.0590 1.4014 0.199 Uiso 1 1 calc R . .
H32C H 0.2151 -0.0489 1.3394 0.199 Uiso 1 1 calc R . .
C113 C 0.2186(7) -0.0134(6) 1.4559(9) 0.289(14) Uiso 1 1 d D . .
H24A H 0.1932 -0.0175 1.4648 0.433 Uiso 1 1 calc R . .
H24B H 0.2252 0.0062 1.4698 0.433 Uiso 1 1 calc R . .
H24C H 0.2340 -0.0284 1.4733 0.433 Uiso 1 1 calc R . .
C114 C 0.2620(6) -0.0088(7) 1.3795(11) 0.325(16) Uiso 1 1 d D . .
H25A H 0.2679 0.0117 1.3888 0.488 Uiso 1 1 calc R . .
H25B H 0.2665 -0.0121 1.3400 0.488 Uiso 1 1 calc R . .
H25C H 0.2770 -0.0221 1.4015 0.488 Uiso 1 1 calc R . .
C115 C 0.3325(2) 0.0922(2) 1.4172(3) 0.051(2) Uiso 1 1 d . . .
H26A H 0.3207 0.0733 1.4093 0.076 Uiso 1 1 calc R . .
H26B H 0.3191 0.1025 1.4465 0.076 Uiso 1 1 calc R . .
H26C H 0.3573 0.0886 1.4295 0.076 Uiso 1 1 calc R . .
C116 C 0.3507(3) 0.1397(2) 1.3767(4) 0.063(3) Uiso 1 1 d . . .
H34A H 0.3371 0.1504 1.4051 0.095 Uiso 1 1 calc R . .
H34B H 0.3515 0.1515 1.3427 0.095 Uiso 1 1 calc R . .
H34C H 0.3754 0.1362 1.3899 0.095 Uiso 1 1 calc R . .
C117 C 0.3549(3) 0.0955(2) 1.3215(4) 0.072(3) Uiso 1 1 d . . .
H36A H 0.3437 0.0764 1.3130 0.108 Uiso 1 1 calc R . .
H36B H 0.3795 0.0923 1.3351 0.108 Uiso 1 1 calc R . .
H36C H 0.3556 0.1076 1.2879 0.108 Uiso 1 1 calc R . .
C118 C 0.3563(3) 0.0938(3) 1.1170(5) 0.097(4) Uiso 1 1 d . . .
H37A H 0.3532 0.0945 1.1572 0.146 Uiso 1 1 calc R . .
H37B H 0.3569 0.1140 1.1023 0.146 Uiso 1 1 calc R . .
H37C H 0.3790 0.0838 1.1080 0.146 Uiso 1 1 calc R . .
C119 C 0.3237(3) 0.0460(3) 1.1181(4) 0.084(3) Uiso 1 1 d . . .
H38A H 0.3038 0.0345 1.1024 0.126 Uiso 1 1 calc R . .
H38B H 0.3202 0.0481 1.1581 0.126 Uiso 1 1 calc R . .
H38C H 0.3466 0.0358 1.1109 0.126 Uiso 1 1 calc R . .
C120 C 0.3297(4) 0.0761(4) 1.0274(6) 0.156(6) Uiso 1 1 d . . .
H40A H 0.3096 0.0654 1.0104 0.234 Uiso 1 1 calc R . .
H40B H 0.3525 0.0661 1.0185 0.234 Uiso 1 1 calc R . .
H40C H 0.3304 0.0963 1.0129 0.234 Uiso 1 1 calc R . .
C121 C 0.01179(19) 0.19878(15) 0.8219(3) 0.0208(16) Uani 1 1 d . . .
H121 H -0.0111 0.1936 0.8368 0.025 Uiso 1 1 calc R . .
C122 C 0.05793(19) 0.19992(16) 0.7720(3) 0.0260(18) Uani 1 1 d . . .
H122 H 0.0747 0.1957 0.7434 0.031 Uiso 1 1 calc R . .
C123 C 0.0373(2) 0.14674(16) 0.9054(3) 0.0268(18) Uani 1 1 d . . .
H123 H 0.0139 0.1420 0.9187 0.032 Uiso 1 1 calc R . .
C124 C 0.0858(2) 0.14599(17) 0.8595(3) 0.0306(19) Uani 1 1 d . . .
H124 H 0.1040 0.1407 0.8335 0.037 Uiso 1 1 calc R . .
C125 C 0.09657(19) 0.15454(16) 1.0703(3) 0.0248(17) Uani 1 1 d . . .
H125 H 0.0778 0.1522 1.0968 0.030 Uiso 1 1 calc R . .
C126 C 0.1452(2) 0.15013(16) 1.0276(3) 0.0266(18) Uani 1 1 d . . .
H126 H 0.1686 0.1439 1.0168 0.032 Uiso 1 1 calc R . .
C127 C 0.13104(19) 0.20176(16) 1.1608(3) 0.0266(18) Uani 1 1 d . . .
H127 H 0.1133 0.1984 1.1884 0.032 Uiso 1 1 calc R . .
C128 C 0.17968(18) 0.20029(16) 1.1160(3) 0.0239(17) Uani 1 1 d . . .
H128 H 0.2035 0.1956 1.1044 0.029 Uiso 1 1 calc R . .
C129 C 0.0200(2) 0.07751(17) 0.9406(3) 0.033(2) Uani 1 1 d . . .
H129 H 0.0431 0.0832 0.9541 0.039 Uiso 1 1 calc R . .
C130 C -0.0335(2) 0.06290(17) 0.9363(3) 0.0312(19) Uani 1 1 d . . .
H130 H -0.0569 0.0561 0.9462 0.037 Uiso 1 1 calc R . .
C131 C -0.1051(2) 0.18685(18) 0.7315(3) 0.034(2) Uani 1 1 d . . .
H131 H -0.1303 0.1828 0.7330 0.041 Uiso 1 1 calc R . .
C132 C -0.0552(2) 0.20919(18) 0.7326(3) 0.036(2) Uani 1 1 d . . .
H132 H -0.0377 0.2244 0.7349 0.043 Uiso 1 1 calc R . .
C133 C 0.0423(2) 0.0653(2) 1.1472(3) 0.040(2) Uani 1 1 d . . .
H133 H 0.0261 0.0552 1.1711 0.048 Uiso 1 1 calc R . .
C134 C 0.0639(2) 0.08690(19) 1.0789(3) 0.039(2) Uani 1 1 d . . .
H134 H 0.0665 0.0953 1.0431 0.047 Uiso 1 1 calc R . .
C135 C 0.1757(2) 0.2081(2) 1.3011(3) 0.049(2) Uani 1 1 d . . .
H135 H 0.1857 0.2230 1.2779 0.058 Uiso 1 1 calc R . .
C136 C 0.1528(2) 0.1859(2) 1.3681(3) 0.052(3) Uani 1 1 d . . .
H136 H 0.1426 0.1815 1.4033 0.063 Uiso 1 1 calc R . .
C137 C 0.0953(2) 0.2500 0.9683(4) 0.020(2) Uani 1 2 d S . .
C138 C -0.1564(2) 0.1028(2) 0.7361(4) 0.059(3) Uani 1 1 d . . .
H42A H -0.1778 0.1027 0.7600 0.089 Uiso 1 1 calc R . .
H42B H -0.1494 0.0825 0.7273 0.089 Uiso 1 1 calc R . .
H42C H -0.1620 0.1134 0.7018 0.089 Uiso 1 1 calc R . .


_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
Co1 O1 2.023(4) 7_565 ?
Co1 O1 2.023(4) . ?
Co1 N1 2.063(5) . ?
Co1 N1 2.063(5) 7_565 ?
Co1 S1 2.432(3) . ?
Co2 O1 2.036(4) . ?
Co2 N7 2.070(6) . ?
Co2 O2 2.073(4) . ?
Co2 N4 2.090(5) . ?
Co2 O13 2.259(5) . ?
Co2 S2 2.441(2) . ?
Co3 O2 2.094(4) . ?
Co3 O2 2.094(4) 7_565 ?
Co3 O14 2.105(6) . ?
Co3 N10 2.134(6) 7_565 ?
Co3 N10 2.134(6) . ?
Co3 S3 2.427(3) . ?
Co4 O14 2.089(6) . ?
Co4 O3 2.095(4) . ?
Co4 O3 2.095(4) 7_565 ?
Co4 N11 2.107(5) 7_565 ?
Co4 N11 2.107(5) . ?
Co4 S4 2.405(3) . ?
Co5 O4 2.080(4) . ?
Co5 N8 2.103(5) . ?
Co5 O3 2.103(5) . ?
Co5 N5 2.111(6) . ?
Co5 O13 2.229(5) . ?
Co5 S5 2.425(2) . ?
Co6 O4 2.041(4) 7_565 ?
Co6 O4 2.041(4) . ?
Co6 N2 2.072(5) . ?
Co6 N2 2.072(5) 7_565 ?
Co6 S6 2.424(3) . ?
Co7 O5 2.002(5) . ?
Co7 O8 2.027(5) . ?
Co7 N6 2.033(6) . ?
Co7 N13 2.138(6) . ?
Co7 S7 2.491(2) . ?
Co7 Cl1 2.698(2) . ?
Co8 O6 2.018(4) . ?
Co8 O5 2.060(5) . ?
Co8 N14 2.081(5) . ?
Co8 Cl3 2.367(2) . ?
Co8 S8 2.492(2) . ?
Co8 Cl1 2.725(2) . ?
Co9 O6 1.964(5) . ?
Co9 O7 2.012(5) . ?
Co9 N16 2.064(7) . ?
Co9 O15 2.155(5) . ?
Co9 S9 2.506(2) . ?
Co9 Cl1 2.6841(19) . ?
Co10 O8 2.000(5) . ?
Co10 O7 2.023(4) . ?
Co10 N3 2.062(6) . ?
Co10 N17 2.166(7) . ?
Co10 S10 2.504(2) . ?
Co10 Cl1 2.647(2) . ?
Co11 O12 2.013(5) . ?
Co11 O9 2.024(5) . ?
Co11 N9 2.061(6) . ?
Co11 N20 2.113(6) . ?
Co11 S11 2.500(2) . ?
Co11 Cl2 2.666(2) . ?
Co12 O10 1.999(5) . ?
Co12 O9 2.076(4) . ?
Co12 N19 2.077(5) . ?
Co12 Cl4 2.370(2) . ?
Co12 S12 2.495(3) . ?
Co13 O10 2.003(5) . ?
Co13 O11 2.015(5) . ?
Co13 O16 2.105(5) . ?
Co13 N23 2.106(8) . ?
Co13 S13 2.509(2) . ?
Co13 Cl2 2.631(2) . ?
Co14 O11 2.029(5) . ?
Co14 O12 2.031(5) . ?
Co14 N12 2.056(6) . ?
Co14 N22 2.124(7) . ?
Co14 S14 2.538(2) . ?
Co14 Cl2 2.630(2) . ?
Co15 N21 2.006(6) . ?
Co15 N15 2.010(6) . ?
Co15 Cl5 2.225(3) . ?
Co15 O21 2.304(6) . ?
Co16 N18 2.018(7) 7_565 ?
Co16 N18 2.018(7) . ?
Co16 Cl6 2.222(3) . ?
Co16 O20 2.223(7) . ?
Co17 O18 2.066(10) . ?
Co17 O17 2.100(11) . ?
Co17 N24 2.128(8) . ?
Co17 N24 2.128(8) 7_565 ?
Co17 O19 2.192(9) 7_565 ?
Co17 O19 2.192(9) . ?
S1 C2 1.774(6) 7_565 ?
S1 C2 1.774(6) . ?
S2 C8 1.783(8) . ?
S2 C6 1.786(7) . ?
S3 C12 1.775(8) . ?
S3 C12 1.775(8) 7_565 ?
S4 C14 1.790(8) . ?
S4 C14 1.790(8) 7_565 ?
S5 C18 1.782(8) . ?
S5 C20 1.805(7) . ?
S6 C24 1.784(7) 7_565 ?
S6 C24 1.784(7) . ?
S7 C26 1.794(8) . ?
S7 C48 1.811(8) . ?
S8 C30 1.787(7) . ?
S8 C32 1.793(7) . ?
S9 C38 1.782(7) . ?
S9 C36 1.788(7) . ?
S10 C44 1.793(9) . ?
S10 C42 1.807(7) . ?
S11 C72 1.791(8) . ?
S11 C50 1.792(8) . ?
S12 C56 1.789(8) . ?
S12 C54 1.814(8) . ?
S13 C60 1.769(9) . ?
S13 C62 1.781(8) . ?
S14 C66 1.798(7) . ?
S14 C68 1.799(8) . ?
O1 C1 1.341(7) . ?
O2 C7 1.312(7) . ?
O3 C13 1.324(8) . ?
O4 C19 1.340(7) . ?
O5 C25 1.338(8) . ?
O6 C31 1.315(8) . ?
O7 C37 1.326(8) . ?
O8 C43 1.333(8) . ?
O9 C49 1.315(9) . ?
O10 C55 1.343(9) . ?
O11 C61 1.327(8) . ?
O12 C67 1.337(8) . ?
O13 C137 1.281(6) . ?
O14 C137 1.273(10) . ?
O15 C138 1.401(9) . ?
N1 C121 1.325(8) . ?
N1 N2 1.398(7) . ?
N2 C122 1.315(8) . ?
N3 C122 1.346(9) . ?
N3 C121 1.348(8) . ?
N4 C123 1.329(9) . ?
N4 N5 1.379(7) . ?
N5 C124 1.347(9) . ?
N6 C123 1.349(8) . ?
N6 C124 1.351(9) . ?
N7 C125 1.295(8) . ?
N7 N8 1.380(7) . ?
N8 C126 1.308(8) . ?
N9 C126 1.343(8) . ?
N9 C125 1.346(8) . ?
N10 C127 1.309(8) . ?
N10 N11 1.380(7) . ?
N11 C128 1.339(8) . ?
N12 C128 1.338(8) . ?
N12 C127 1.359(9) . ?
N13 C129 1.306(8) . ?
N13 N14 1.388(8) . ?
N14 C130 1.284(8) . ?
N15 C129 1.355(9) . ?
N15 C130 1.356(9) . ?
N16 C131 1.320(9) . ?
N16 N17 1.404(8) . ?
N17 C132 1.302(9) . ?
N18 C131 1.320(10) . ?
N18 C132 1.372(9) . ?
N19 C133 1.312(9) . ?
N19 N20 1.391(8) . ?
N20 C134 1.324(9) . ?
N21 C133 1.329(9) . ?
N21 C134 1.344(10) . ?
N22 C135 1.307(11) . ?
N22 N23 1.363(8) . ?
N23 C136 1.298(10) . ?
N24 C135 1.351(10) . ?
N24 C136 1.369(12) . ?
C1 C6 1.402(9) . ?
C1 C2 1.407(9) . ?
C2 C3 1.391(9) . ?
C3 C4 1.405(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(9) . ?
C4 C73 1.528(10) . ?
C5 C6 1.389(9) . ?
C5 H5 0.9500 . ?
C7 C12 1.403(10) . ?
C7 C8 1.408(10) . ?
C8 C9 1.373(15) . ?
C8 C9' 1.562(17) . ?
C12 C11 1.387(15) . ?
C12 C11' 1.494(18) . ?
C9 C10 1.423(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(19) . ?
C10 C74 1.564(19) . ?
C11 H11 0.9500 . ?
C74 C90 1.57(2) . ?
C74 C88 1.58(2) . ?
C74 C89 1.692(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C9' C10' 1.42(2) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.37(2) . ?
C10' C74' 1.49(2) . ?
C11' H11' 0.9500 . ?
C74' C88' 1.40(3) . ?
C74' C90' 1.55(3) . ?
C74' C89' 1.57(3) . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 0.9800 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C13 C14 1.412(10) . ?
C13 C18 1.417(10) . ?
C14 C15 1.393(10) . ?
C15 C16 1.373(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(12) . ?
C16 C75 1.570(14) . ?
C17 C18 1.399(10) . ?
C17 H17 0.9500 . ?
C19 C20 1.382(10) . ?
C19 C24 1.397(9) . ?
C20 C21 1.384(10) . ?
C21 C22 1.413(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(11) . ?
C22 C76 1.542(12) . ?
C23 C24 1.386(9) . ?
C23 H23 0.9500 . ?
C25 C26 1.383(10) . ?
C25 C30 1.391(10) . ?
C26 C27 1.399(10) . ?
C27 C28 1.371(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(10) . ?
C28 C77 1.531(12) . ?
C29 C30 1.384(10) . ?
C29 H29 0.9500 . ?
C31 C36 1.400(9) . ?
C31 C32 1.411(10) . ?
C32 C33 1.388(9) . ?
C33 C34 1.385(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(10) . ?
C34 C78 1.542(10) . ?
C35 C36 1.404(9) . ?
C35 H35 0.9500 . ?
C37 C42 1.402(10) . ?
C37 C38 1.413(10) . ?
C38 C39 1.393(9) . ?
C39 C40 1.413(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(10) . ?
C40 C79 1.489(11) . ?
C41 C42 1.389(10) . ?
C41 H41 0.9500 . ?
C43 C44 1.388(10) . ?
C43 C48 1.398(11) . ?
C44 C45 1.387(10) . ?
C45 C46 1.374(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(12) . ?
C46 C80 1.549(12) . ?
C47 C48 1.396(10) . ?
C47 H47 0.9500 . ?
C49 C50 1.409(10) . ?
C49 C54 1.415(11) . ?
C50 C51 1.386(11) . ?
C51 C52 1.373(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(10) . ?
C52 C81 1.541(13) . ?
C53 C54 1.384(11) . ?
C53 H53 0.9500 . ?
C55 C60 1.409(10) . ?
C55 C56 1.415(11) . ?
C56 C57 1.370(11) . ?
C57 C58 1.359(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.350(13) . ?
C58 C82 1.543(19) . ?
C59 C60 1.409(12) . ?
C59 H59 0.9500 . ?
C61 C62 1.399(10) . ?
C61 C66 1.406(10) . ?
C62 C63 1.378(10) . ?
C63 C64 1.387(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(10) . ?
C64 C83 1.555(11) . ?
C65 C66 1.361(10) . ?
C65 H65 0.9500 . ?
C67 C68 1.395(10) . ?
C67 C72 1.411(11) . ?
C68 C69 1.381(11) . ?
C69 C70 1.391(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.393(12) . ?
C70 C84 1.561(13) . ?
C71 C72 1.384(10) . ?
C71 H71 0.9500 . ?
C73 C85 1.508(11) . ?
C73 C86 1.531(10) . ?
C73 C87 1.537(11) . ?
C75 C93 1.49(2) . ?
C75 C92' 1.51(3) . ?
C75 C93' 1.54(3) . ?
C75 C91 1.56(2) . ?
C75 C91' 1.585(17) . ?
C75 C92 1.67(3) . ?
C76 C94' 1.34(3) . ?
C76 C95 1.490(19) . ?
C76 C95' 1.53(3) . ?
C76 C96 1.534(19) . ?
C76 C94 1.623(17) . ?
C76 C96' 1.71(2) . ?
C77 C99 1.480(13) . ?
C77 C98 1.514(15) . ?
C77 C97 1.534(12) . ?
C78 C102 1.496(11) . ?
C78 C101 1.509(13) . ?
C78 C100 1.535(12) . ?
C79 C104 1.460(14) . ?
C79 C103 1.464(16) . ?
C79 C105 1.514(14) . ?
C80 C108 1.470(14) . ?
C80 C107 1.489(14) . ?
C80 C106 1.561(15) . ?
C81 C111 1.511(14) . ?
C81 C110 1.521(13) . ?
C81 C109 1.569(14) . ?
C82 C114 1.461(17) . ?
C82 C112 1.489(15) . ?
C82 C113 1.567(16) . ?
C83 C116 1.480(12) . ?
C83 C117 1.509(12) . ?
C83 C115 1.519(11) . ?
C84 C118 1.534(14) . ?
C84 C120 1.546(16) . ?
C84 C119 1.550(14) . ?
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 . ?
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 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C91' H91D 0.9800 . ?
C91' H91E 0.9800 . ?
C91' H91F 0.9800 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 0.9800 . ?
C93' H93D 0.9800 . ?
C93' H93E 0.9800 . ?
C93' H93F 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C94' H94D 0.9800 . ?
C94' H94E 0.9800 . ?
C94' H94F 0.9800 . ?
C95' H95D 0.9800 . ?
C95' H95E 0.9800 . ?
C95' H95F 0.9800 . ?
C96' H96D 0.9800 . ?
C96' H96E 0.9800 . ?
C96' H96F 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H28A 0.9800 . ?
C101 H28B 0.9800 . ?
C101 H28C 0.9800 . ?
C102 H12A 0.9800 . ?
C102 H12B 0.9800 . ?
C102 H12C 0.9800 . ?
C103 H13A 0.9800 . ?
C103 H13B 0.9800 . ?
C103 H13C 0.9800 . ?
C104 H14A 0.9800 . ?
C104 H14B 0.9800 . ?
C104 H14C 0.9800 . ?
C105 H30A 0.9800 . ?
C105 H30B 0.9800 . ?
C105 H30C 0.9800 . ?
C106 H16A 0.9800 . ?
C106 H16B 0.9800 . ?
C106 H16C 0.9800 . ?
C107 H31A 0.9800 . ?
C107 H31B 0.9800 . ?
C107 H31C 0.9800 . ?
C108 H18A 0.9800 . ?
C108 H18B 0.9800 . ?
C108 H18C 0.9800 . ?
C109 H19A 0.9800 . ?
C109 H19B 0.9800 . ?
C109 H19C 0.9800 . ?
C110 H20A 0.9800 . ?
C110 H20B 0.9800 . ?
C110 H20C 0.9800 . ?
C111 H22A 0.9800 . ?
C111 H22B 0.9800 . ?
C111 H22C 0.9800 . ?
C112 H32A 0.9800 . ?
C112 H32B 0.9800 . ?
C112 H32C 0.9800 . ?
C113 H24A 0.9800 . ?
C113 H24B 0.9800 . ?
C113 H24C 0.9800 . ?
C114 H25A 0.9800 . ?
C114 H25B 0.9800 . ?
C114 H25C 0.9800 . ?
C115 H26A 0.9800 . ?
C115 H26B 0.9800 . ?
C115 H26C 0.9800 . ?
C116 H34A 0.9800 . ?
C116 H34B 0.9800 . ?
C116 H34C 0.9800 . ?
C117 H36A 0.9800 . ?
C117 H36B 0.9800 . ?
C117 H36C 0.9800 . ?
C118 H37A 0.9800 . ?
C118 H37B 0.9800 . ?
C118 H37C 0.9800 . ?
C119 H38A 0.9800 . ?
C119 H38B 0.9800 . ?
C119 H38C 0.9800 . ?
C120 H40A 0.9800 . ?
C120 H40B 0.9800 . ?
C120 H40C 0.9800 . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 O13 1.281(6) 7_565 ?
C138 H42A 0.9800 . ?
C138 H42B 0.9800 . ?
C138 H42C 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
O1 Co1 O1 89.4(2) 7_565 . ?
O1 Co1 N1 177.6(2) 7_565 . ?
O1 Co1 N1 92.23(19) . . ?
O1 Co1 N1 92.22(19) 7_565 7_565 ?
O1 Co1 N1 177.6(2) . 7_565 ?
N1 Co1 N1 86.1(3) . 7_565 ?
O1 Co1 S1 84.76(13) 7_565 . ?
O1 Co1 S1 84.76(13) . . ?
N1 Co1 S1 93.67(16) . . ?
N1 Co1 S1 93.67(16) 7_565 . ?
O1 Co2 N7 178.6(2) . . ?
O1 Co2 O2 94.21(17) . . ?
N7 Co2 O2 86.80(19) . . ?
O1 Co2 N4 93.52(18) . . ?
N7 Co2 N4 85.5(2) . . ?
O2 Co2 N4 171.21(19) . . ?
O1 Co2 O13 85.21(18) . . ?
N7 Co2 O13 93.7(2) . . ?
O2 Co2 O13 102.75(17) . . ?
N4 Co2 O13 82.1(2) . . ?
O1 Co2 S2 83.67(13) . . ?
N7 Co2 S2 97.37(17) . . ?
O2 Co2 S2 84.54(13) . . ?
N4 Co2 S2 92.17(17) . . ?
O13 Co2 S2 167.13(13) . . ?
O2 Co3 O2 89.3(2) . 7_565 ?
O2 Co3 O14 92.42(16) . . ?
O2 Co3 O14 92.42(16) 7_565 . ?
O2 Co3 N10 176.2(2) . 7_565 ?
O2 Co3 N10 94.43(19) 7_565 7_565 ?
O14 Co3 N10 86.46(19) . 7_565 ?
O2 Co3 N10 94.43(19) . . ?
O2 Co3 N10 176.2(2) 7_565 . ?
O14 Co3 N10 86.46(19) . . ?
N10 Co3 N10 81.8(3) 7_565 . ?
O2 Co3 S3 83.56(12) . . ?
O2 Co3 S3 83.56(12) 7_565 . ?
O14 Co3 S3 174.33(18) . . ?
N10 Co3 S3 97.81(15) 7_565 . ?
N10 Co3 S3 97.81(15) . . ?
O14 Co4 O3 93.93(17) . . ?
O14 Co4 O3 93.93(17) . 7_565 ?
O3 Co4 O3 89.5(2) . 7_565 ?
O14 Co4 N11 86.07(19) . 7_565 ?
O3 Co4 N11 177.4(2) . 7_565 ?
O3 Co4 N11 93.11(19) 7_565 7_565 ?
O14 Co4 N11 86.07(19) . . ?
O3 Co4 N11 93.11(19) . . ?
O3 Co4 N11 177.4(2) 7_565 . ?
N11 Co4 N11 84.3(3) 7_565 . ?
O14 Co4 S4 177.98(18) . . ?
O3 Co4 S4 84.64(13) . . ?
O3 Co4 S4 84.64(13) 7_565 . ?
N11 Co4 S4 95.42(16) 7_565 . ?
N11 Co4 S4 95.42(16) . . ?
O4 Co5 N8 177.1(2) . . ?
O4 Co5 O3 93.68(17) . . ?
N8 Co5 O3 88.26(19) . . ?
O4 Co5 N5 93.15(19) . . ?
N8 Co5 N5 84.9(2) . . ?
O3 Co5 N5 173.13(19) . . ?
O4 Co5 O13 86.40(17) . . ?
N8 Co5 O13 95.4(2) . . ?
O3 Co5 O13 98.79(17) . . ?
N5 Co5 O13 82.3(2) . . ?
O4 Co5 S5 83.85(13) . . ?
N8 Co5 S5 94.23(16) . . ?
O3 Co5 S5 83.84(13) . . ?
N5 Co5 S5 96.21(17) . . ?
O13 Co5 S5 170.06(14) . . ?
O4 Co6 O4 96.0(3) 7_565 . ?
O4 Co6 N2 172.7(2) 7_565 . ?
O4 Co6 N2 89.9(2) . . ?
O4 Co6 N2 89.9(2) 7_565 7_565 ?
O4 Co6 N2 172.7(2) . 7_565 ?
N2 Co6 N2 83.9(3) . 7_565 ?
O4 Co6 S6 84.34(13) 7_565 . ?
O4 Co6 S6 84.34(13) . . ?
N2 Co6 S6 100.53(15) . . ?
N2 Co6 S6 100.53(15) 7_565 . ?
O5 Co7 O8 94.78(18) . . ?
O5 Co7 N6 171.9(2) . . ?
O8 Co7 N6 92.2(2) . . ?
O5 Co7 N13 81.9(2) . . ?
O8 Co7 N13 169.8(2) . . ?
N6 Co7 N13 90.5(2) . . ?
O5 Co7 S7 82.98(14) . . ?
O8 Co7 S7 82.76(14) . . ?
N6 Co7 S7 102.08(17) . . ?
N13 Co7 S7 106.25(17) . . ?
O5 Co7 Cl1 81.73(14) . . ?
O8 Co7 Cl1 82.01(14) . . ?
N6 Co7 Cl1 95.13(17) . . ?
N13 Co7 Cl1 88.00(17) . . ?
S7 Co7 Cl1 157.37(7) . . ?
O6 Co8 O5 92.04(18) . . ?
O6 Co8 N14 167.5(2) . . ?
O5 Co8 N14 84.3(2) . . ?
O6 Co8 Cl3 91.45(14) . . ?
O5 Co8 Cl3 175.87(14) . . ?
N14 Co8 Cl3 91.78(17) . . ?
O6 Co8 S8 82.22(14) . . ?
O5 Co8 S8 81.06(14) . . ?
N14 Co8 S8 108.89(18) . . ?
Cl3 Co8 S8 101.61(8) . . ?
O6 Co8 Cl1 82.97(14) . . ?
O5 Co8 Cl1 80.06(14) . . ?
N14 Co8 Cl1 84.64(18) . . ?
Cl3 Co8 Cl1 98.19(7) . . ?
S8 Co8 Cl1 155.49(7) . . ?
O6 Co9 O7 96.18(19) . . ?
O6 Co9 N16 168.8(2) . . ?
O7 Co9 N16 86.0(2) . . ?
O6 Co9 O15 86.92(19) . . ?
O7 Co9 O15 176.7(2) . . ?
N16 Co9 O15 90.7(2) . . ?
O6 Co9 S9 83.08(13) . . ?
O7 Co9 S9 81.77(13) . . ?
N16 Co9 S9 108.12(16) . . ?
O15 Co9 S9 99.73(15) . . ?
O6 Co9 Cl1 85.07(13) . . ?
O7 Co9 Cl1 81.74(13) . . ?
N16 Co9 Cl1 84.38(16) . . ?
O15 Co9 Cl1 97.47(14) . . ?
S9 Co9 Cl1 158.50(7) . . ?
O8 Co10 O7 94.07(19) . . ?
O8 Co10 N3 93.3(2) . . ?
O7 Co10 N3 172.6(2) . . ?
O8 Co10 N17 167.7(2) . . ?
O7 Co10 N17 82.4(2) . . ?
N3 Co10 N17 90.3(2) . . ?
O8 Co10 S10 82.39(14) . . ?
O7 Co10 S10 81.65(13) . . ?
N3 Co10 S10 99.60(16) . . ?
N17 Co10 S10 108.55(17) . . ?
O8 Co10 Cl1 83.83(14) . . ?
O7 Co10 Cl1 82.50(13) . . ?
N3 Co10 Cl1 98.06(16) . . ?
N17 Co10 Cl1 84.06(17) . . ?
S10 Co10 Cl1 158.14(8) . . ?
O12 Co11 O9 95.97(19) . . ?
O12 Co11 N9 92.0(2) . . ?
O9 Co11 N9 172.1(2) . . ?
O12 Co11 N20 171.3(2) . . ?
O9 Co11 N20 82.3(2) . . ?
N9 Co11 N20 90.0(2) . . ?
O12 Co11 S11 82.50(15) . . ?
O9 Co11 S11 81.83(14) . . ?
N9 Co11 S11 98.64(16) . . ?
N20 Co11 S11 105.57(18) . . ?
O12 Co11 Cl2 83.22(14) . . ?
O9 Co11 Cl2 83.14(14) . . ?
N9 Co11 Cl2 98.46(17) . . ?
N20 Co11 Cl2 88.13(17) . . ?
S11 Co11 Cl2 158.03(7) . . ?
O10 Co12 O9 92.02(19) . . ?
O10 Co12 N19 166.8(2) . . ?
O9 Co12 N19 82.5(2) . . ?
O10 Co12 Cl4 92.25(15) . . ?
O9 Co12 Cl4 175.19(14) . . ?
N19 Co12 Cl4 92.86(17) . . ?
O10 Co12 S12 83.63(16) . . ?
O9 Co12 S12 80.93(15) . . ?
N19 Co12 S12 107.2(2) . . ?
Cl4 Co12 S12 101.76(8) . . ?
O10 Co13 O11 94.3(2) . . ?
O10 Co13 O16 90.3(2) . . ?
O11 Co13 O16 173.4(2) . . ?
O10 Co13 N23 175.1(2) . . ?
O11 Co13 N23 82.8(2) . . ?
O16 Co13 N23 92.3(2) . . ?
O10 Co13 S13 82.28(14) . . ?
O11 Co13 S13 82.17(14) . . ?
O16 Co13 S13 103.05(17) . . ?
N23 Co13 S13 101.20(18) . . ?
O10 Co13 Cl2 84.96(14) . . ?
O11 Co13 Cl2 81.89(13) . . ?
O16 Co13 Cl2 93.95(16) . . ?
N23 Co13 Cl2 90.68(18) . . ?
S13 Co13 Cl2 158.71(8) . . ?
O11 Co14 O12 93.69(19) . . ?
O11 Co14 N12 171.5(2) . . ?
O12 Co14 N12 92.6(2) . . ?
O11 Co14 N22 81.2(2) . . ?
O12 Co14 N22 172.2(2) . . ?
N12 Co14 N22 91.9(2) . . ?
O11 Co14 S14 80.60(14) . . ?
O12 Co14 S14 81.59(14) . . ?
N12 Co14 S14 105.91(17) . . ?
N22 Co14 S14 103.25(19) . . ?
O11 Co14 Cl2 81.69(14) . . ?
O12 Co14 Cl2 83.83(14) . . ?
N12 Co14 Cl2 93.42(17) . . ?
N22 Co14 Cl2 89.6(2) . . ?
S14 Co14 Cl2 156.21(8) . . ?
N21 Co15 N15 111.6(2) . . ?
N21 Co15 Cl5 114.8(2) . . ?
N15 Co15 Cl5 108.58(19) . . ?
N21 Co15 O21 101.4(2) . . ?
N15 Co15 O21 107.9(2) . . ?
Cl5 Co15 O21 112.25(16) . . ?
N18 Co16 N18 109.5(4) 7_565 . ?
N18 Co16 Cl6 114.48(19) 7_565 . ?
N18 Co16 Cl6 114.48(19) . . ?
N18 Co16 O20 103.4(2) 7_565 . ?
N18 Co16 O20 103.4(2) . . ?
Cl6 Co16 O20 110.4(3) . . ?
O18 Co17 O17 172.0(4) . . ?
O18 Co17 N24 93.6(3) . . ?
O17 Co17 N24 91.4(3) . . ?
O18 Co17 N24 93.6(3) . 7_565 ?
O17 Co17 N24 91.4(3) . 7_565 ?
N24 Co17 N24 103.1(4) . 7_565 ?
O18 Co17 O19 85.3(3) . 7_565 ?
O17 Co17 O19 88.8(3) . 7_565 ?
N24 Co17 O19 170.8(3) . 7_565 ?
N24 Co17 O19 86.1(3) 7_565 7_565 ?
O18 Co17 O19 85.3(3) . . ?
O17 Co17 O19 88.8(3) . . ?
N24 Co17 O19 86.1(3) . . ?
N24 Co17 O19 170.8(3) 7_565 . ?
O19 Co17 O19 84.7(5) 7_565 . ?
C2 S1 C2 106.9(4) 7_565 . ?
C2 S1 Co1 93.4(2) 7_565 . ?
C2 S1 Co1 93.4(2) . . ?
C8 S2 C6 106.2(4) . . ?
C8 S2 Co2 94.3(2) . . ?
C6 S2 Co2 94.5(2) . . ?
C12 S3 C12 101.1(6) . 7_565 ?
C12 S3 Co3 94.9(2) . . ?
C12 S3 Co3 94.9(2) 7_565 . ?
C14 S4 C14 104.2(5) . 7_565 ?
C14 S4 Co4 95.3(3) . . ?
C14 S4 Co4 95.3(3) 7_565 . ?
C18 S5 C20 100.8(4) . . ?
C18 S5 Co5 95.7(2) . . ?
C20 S5 Co5 95.0(3) . . ?
C24 S6 C24 101.3(5) 7_565 . ?
C24 S6 Co6 95.2(2) 7_565 . ?
C24 S6 Co6 95.2(2) . . ?
C26 S7 C48 103.2(3) . . ?
C26 S7 Co7 92.5(2) . . ?
C48 S7 Co7 94.1(2) . . ?
C30 S8 C32 99.3(3) . . ?
C30 S8 Co8 94.8(2) . . ?
C32 S8 Co8 94.7(2) . . ?
C38 S9 C36 102.7(3) . . ?
C38 S9 Co9 94.1(2) . . ?
C36 S9 Co9 92.7(2) . . ?
C44 S10 C42 102.7(3) . . ?
C44 S10 Co10 93.9(2) . . ?
C42 S10 Co10 94.1(2) . . ?
C72 S11 C50 100.8(3) . . ?
C72 S11 Co11 94.2(3) . . ?
C50 S11 Co11 94.5(3) . . ?
C56 S12 C54 102.6(4) . . ?
C56 S12 Co12 94.2(3) . . ?
C54 S12 Co12 95.7(3) . . ?
C60 S13 C62 101.9(4) . . ?
C60 S13 Co13 94.6(3) . . ?
C62 S13 Co13 93.4(2) . . ?
C66 S14 C68 101.8(4) . . ?
C66 S14 Co14 94.1(3) . . ?
C68 S14 Co14 94.3(2) . . ?
Co10 Cl1 Co9 75.09(5) . . ?
Co10 Cl1 Co7 78.53(6) . . ?
Co9 Cl1 Co7 119.94(7) . . ?
Co10 Cl1 Co8 122.44(7) . . ?
Co9 Cl1 Co8 76.11(5) . . ?
Co7 Cl1 Co8 74.51(6) . . ?
Co14 Cl2 Co13 75.28(6) . . ?
Co14 Cl2 Co11 79.05(6) . . ?
Co13 Cl2 Co11 121.14(8) . . ?
C1 O1 Co1 119.1(4) . . ?
C1 O1 Co2 118.9(4) . . ?
Co1 O1 Co2 117.9(2) . . ?
C7 O2 Co2 118.1(4) . . ?
C7 O2 Co3 118.8(4) . . ?
Co2 O2 Co3 122.5(2) . . ?
C13 O3 Co4 116.6(4) . . ?
C13 O3 Co5 118.0(4) . . ?
Co4 O3 Co5 123.3(2) . . ?
C19 O4 Co6 118.8(4) . . ?
C19 O4 Co5 119.2(4) . . ?
Co6 O4 Co5 121.5(2) . . ?
C25 O5 Co7 118.8(4) . . ?
C25 O5 Co8 119.9(5) . . ?
Co7 O5 Co8 107.9(2) . . ?
C31 O6 Co9 122.4(4) . . ?
C31 O6 Co8 122.2(4) . . ?
Co9 O6 Co8 113.7(2) . . ?
C37 O7 Co9 120.0(4) . . ?
C37 O7 Co10 119.9(4) . . ?
Co9 O7 Co10 107.2(2) . . ?
C43 O8 Co10 122.2(5) . . ?
C43 O8 Co7 121.8(5) . . ?
Co10 O8 Co7 114.3(2) . . ?
C49 O9 Co11 120.2(4) . . ?
C49 O9 Co12 119.9(4) . . ?
Co11 O9 Co12 107.5(2) . . ?
C55 O10 Co12 121.2(5) . . ?
C55 O10 Co13 122.1(5) . . ?
Co12 O10 Co13 115.5(2) . . ?
C61 O11 Co13 120.0(4) . . ?
C61 O11 Co14 121.3(4) . . ?
Co13 O11 Co14 105.2(2) . . ?
C67 O12 Co11 122.0(5) . . ?
C67 O12 Co14 122.2(5) . . ?
Co11 O12 Co14 112.9(2) . . ?
C137 O13 Co5 117.7(5) . . ?
C137 O13 Co2 114.4(5) . . ?
Co5 O13 Co2 99.4(2) . . ?
C137 O14 Co4 122.1(5) . . ?
C137 O14 Co3 128.3(6) . . ?
Co4 O14 Co3 109.6(3) . . ?
C138 O15 Co9 118.1(5) . . ?
C121 N1 N2 105.8(5) . . ?
C121 N1 Co1 129.4(5) . . ?
N2 N1 Co1 123.7(4) . . ?
C122 N2 N1 104.6(5) . . ?
C122 N2 Co6 137.2(5) . . ?
N1 N2 Co6 118.0(4) . . ?
C122 N3 C121 101.8(6) . . ?
C122 N3 Co10 133.4(5) . . ?
C121 N3 Co10 124.8(5) . . ?
C123 N4 N5 106.2(5) . . ?
C123 N4 Co2 132.6(5) . . ?
N5 N4 Co2 120.8(4) . . ?
C124 N5 N4 105.5(6) . . ?
C124 N5 Co5 136.2(5) . . ?
N4 N5 Co5 117.4(4) . . ?
C123 N6 C124 102.8(6) . . ?
C123 N6 Co7 125.1(5) . . ?
C124 N6 Co7 131.9(5) . . ?
C125 N7 N8 106.3(5) . . ?
C125 N7 Co2 132.1(5) . . ?
N8 N7 Co2 120.6(4) . . ?
C126 N8 N7 105.1(5) . . ?
C126 N8 Co5 137.1(5) . . ?
N7 N8 Co5 117.7(4) . . ?
C126 N9 C125 101.7(6) . . ?
C126 N9 Co11 131.5(5) . . ?
C125 N9 Co11 126.5(5) . . ?
C127 N10 N11 106.3(5) . . ?
C127 N10 Co3 135.2(5) . . ?
N11 N10 Co3 117.8(4) . . ?
C128 N11 N10 105.4(5) . . ?
C128 N11 Co4 133.6(5) . . ?
N10 N11 Co4 119.8(4) . . ?
C128 N12 C127 102.5(6) . . ?
C128 N12 Co14 129.9(5) . . ?
C127 N12 Co14 126.8(5) . . ?
C129 N13 N14 105.3(6) . . ?
C129 N13 Co7 136.8(5) . . ?
N14 N13 Co7 115.2(4) . . ?
C130 N14 N13 106.2(5) . . ?
C130 N14 Co8 136.3(5) . . ?
N13 N14 Co8 117.4(4) . . ?
C129 N15 C130 101.0(6) . . ?
C129 N15 Co15 133.5(5) . . ?
C130 N15 Co15 125.1(5) . . ?
C131 N16 N17 104.2(7) . . ?
C131 N16 Co9 138.9(6) . . ?
N17 N16 Co9 115.9(5) . . ?
C132 N17 N16 106.9(6) . . ?
C132 N17 Co10 135.6(5) . . ?
N16 N17 Co10 115.7(5) . . ?
C131 N18 C132 103.0(7) . . ?
C131 N18 Co16 124.4(6) . . ?
C132 N18 Co16 132.7(5) . . ?
C133 N19 N20 105.9(5) . . ?
C133 N19 Co12 136.5(5) . . ?
N20 N19 Co12 117.4(4) . . ?
C134 N20 N19 104.4(6) . . ?
C134 N20 Co11 138.5(6) . . ?
N19 N20 Co11 117.0(4) . . ?
C133 N21 C134 102.2(6) . . ?
C133 N21 Co15 126.4(5) . . ?
C134 N21 Co15 131.4(5) . . ?
C135 N22 N23 105.6(7) . . ?
C135 N22 Co14 137.0(6) . . ?
N23 N22 Co14 117.3(6) . . ?
C136 N23 N22 106.7(8) . . ?
C136 N23 Co13 138.6(6) . . ?
N22 N23 Co13 114.6(5) . . ?
C135 N24 C136 100.3(8) . . ?
C135 N24 Co17 133.2(7) . . ?
C136 N24 Co17 126.2(6) . . ?
O1 C1 C6 122.0(6) . . ?
O1 C1 C2 120.3(6) . . ?
C6 C1 C2 117.7(6) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 S1 118.5(5) . . ?
C1 C2 S1 121.0(5) . . ?
C2 C3 C4 122.8(6) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 116.0(6) . . ?
C3 C4 C73 121.0(6) . . ?
C5 C4 C73 123.0(6) . . ?
C6 C5 C4 122.0(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 S2 120.0(5) . . ?
C1 C6 S2 118.7(5) . . ?
O2 C7 C12 121.8(6) . . ?
O2 C7 C8 123.2(6) . . ?
C12 C7 C8 114.9(6) . . ?
C9 C8 C7 125.8(8) . . ?
C9 C8 C9' 34.9(7) . . ?
C7 C8 C9' 116.7(9) . . ?
C9 C8 S2 111.0(8) . . ?
C7 C8 S2 119.8(5) . . ?
C9' C8 S2 121.1(8) . . ?
C11 C12 C7 119.3(9) . . ?
C11 C12 C11' 31.0(7) . . ?
C7 C12 C11' 123.4(9) . . ?
C11 C12 S3 119.1(8) . . ?
C7 C12 S3 120.4(5) . . ?
C11' C12 S3 112.5(9) . . ?
C8 C9 C10 117.8(12) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C9 C10 C11 116.0(12) . . ?
C9 C10 C74 121.3(12) . . ?
C11 C10 C74 122.2(11) . . ?
C12 C11 C10 124.1(11) . . ?
C12 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C10 C74 C90 106.1(13) . . ?
C10 C74 C88 107.8(12) . . ?
C90 C74 C88 102.3(13) . . ?
C10 C74 C89 104.5(11) . . ?
C90 C74 C89 116.0(12) . . ?
C88 C74 C89 119.3(14) . . ?
C74 C88 H88A 109.5 . . ?
C74 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C74 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C74 C89 H89A 109.5 . . ?
C74 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C74 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 C90 H90A 109.5 . . ?
C74 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C74 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C10' C9' C8 124.2(14) . . ?
C10' C9' H9' 117.9 . . ?
C8 C9' H9' 117.9 . . ?
C11' C10' C9' 114.1(14) . . ?
C11' C10' C74' 126.0(15) . . ?
C9' C10' C74' 120.0(15) . . ?
C10' C11' C12 122.2(15) . . ?
C10' C11' H11' 118.9 . . ?
C12 C11' H11' 118.9 . . ?
C88' C74' C10' 112.5(18) . . ?
C88' C74' C90' 109.5(18) . . ?
C10' C74' C90' 110.5(16) . . ?
C88' C74' C89' 107.7(19) . . ?
C10' C74' C89' 106.7(15) . . ?
C90' C74' C89' 109.8(17) . . ?
C74' C88' H88D 109.5 . . ?
C74' C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
C74' C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
C74' C89' H89D 109.5 . . ?
C74' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
C74' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
C74' C90' H90D 109.5 . . ?
C74' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C74' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
O3 C13 C14 123.3(7) . . ?
O3 C13 C18 122.6(6) . . ?
C14 C13 C18 114.1(7) . . ?
C15 C14 C13 122.1(8) . . ?
C15 C14 S4 118.9(7) . . ?
C13 C14 S4 118.9(6) . . ?
C16 C15 C14 122.2(9) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 117.4(8) . . ?
C17 C16 C75 119.9(9) . . ?
C15 C16 C75 122.7(9) . . ?
C16 C17 C18 121.9(8) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 122.2(7) . . ?
C17 C18 S5 118.5(6) . . ?
C13 C18 S5 119.2(5) . . ?
O4 C19 C20 121.6(6) . . ?
O4 C19 C24 122.6(6) . . ?
C20 C19 C24 115.8(6) . . ?
C19 C20 C21 122.7(7) . . ?
C19 C20 S5 120.1(5) . . ?
C21 C20 S5 117.2(6) . . ?
C20 C21 C22 121.7(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 115.3(7) . . ?
C23 C22 C76 123.9(8) . . ?
C21 C22 C76 120.8(8) . . ?
C24 C23 C22 122.4(7) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C19 122.1(7) . . ?
C23 C24 S6 119.1(5) . . ?
C19 C24 S6 118.9(5) . . ?
O5 C25 C26 121.7(7) . . ?
O5 C25 C30 120.9(7) . . ?
C26 C25 C30 117.4(7) . . ?
C25 C26 C27 120.7(7) . . ?
C25 C26 S7 119.4(6) . . ?
C27 C26 S7 119.9(6) . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 116.9(7) . . ?
C27 C28 C77 123.4(8) . . ?
C29 C28 C77 119.8(8) . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 121.6(7) . . ?
C29 C30 S8 119.5(6) . . ?
C25 C30 S8 118.9(6) . . ?
O6 C31 C36 121.8(7) . . ?
O6 C31 C32 122.2(6) . . ?
C36 C31 C32 116.0(6) . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 S8 120.0(6) . . ?
C31 C32 S8 117.9(5) . . ?
C34 C33 C32 121.9(7) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 116.6(6) . . ?
C33 C34 C78 120.9(7) . . ?
C35 C34 C78 122.4(6) . . ?
C34 C35 C36 122.3(6) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 121.0(7) . . ?
C31 C36 S9 118.9(5) . . ?
C35 C36 S9 120.1(5) . . ?
O7 C37 C42 122.5(6) . . ?
O7 C37 C38 121.9(7) . . ?
C42 C37 C38 115.6(6) . . ?
C39 C38 C37 121.9(7) . . ?
C39 C38 S9 120.3(6) . . ?
C37 C38 S9 117.7(5) . . ?
C38 C39 C40 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 115.9(7) . . ?
C41 C40 C79 122.4(8) . . ?
C39 C40 C79 121.7(7) . . ?
C40 C41 C42 122.9(7) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C37 122.0(7) . . ?
C41 C42 S10 120.7(6) . . ?
C37 C42 S10 117.1(5) . . ?
O8 C43 C44 121.9(7) . . ?
O8 C43 C48 121.6(7) . . ?
C44 C43 C48 116.5(7) . . ?
C45 C44 C43 121.5(8) . . ?
C45 C44 S10 119.7(6) . . ?
C43 C44 S10 118.9(6) . . ?
C46 C45 C44 122.5(8) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 116.7(8) . . ?
C45 C46 C80 122.8(8) . . ?
C47 C46 C80 120.5(9) . . ?
C46 C47 C48 121.5(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C43 121.3(8) . . ?
C47 C48 S7 119.7(7) . . ?
C43 C48 S7 119.0(5) . . ?
O9 C49 C50 122.9(7) . . ?
O9 C49 C54 122.8(7) . . ?
C50 C49 C54 114.3(7) . . ?
C51 C50 C49 121.4(7) . . ?
C51 C50 S11 121.4(6) . . ?
C49 C50 S11 117.2(6) . . ?
C52 C51 C50 123.1(7) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C51 C52 C53 116.9(8) . . ?
C51 C52 C81 121.4(7) . . ?
C53 C52 C81 121.6(8) . . ?
C54 C53 C52 120.5(8) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 123.4(7) . . ?
C53 C54 S12 120.3(6) . . ?
C49 C54 S12 116.3(6) . . ?
O10 C55 C60 121.1(8) . . ?
O10 C55 C56 122.2(7) . . ?
C60 C55 C56 116.6(8) . . ?
C57 C56 C55 121.0(7) . . ?
C57 C56 S12 120.4(7) . . ?
C55 C56 S12 118.6(6) . . ?
C58 C57 C56 122.9(9) . . ?
C58 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C59 C58 C57 117.1(9) . . ?
C59 C58 C82 120.9(10) . . ?
C57 C58 C82 122.0(11) . . ?
C58 C59 C60 123.8(8) . . ?
C58 C59 H59 118.1 . . ?
C60 C59 H59 118.1 . . ?
C55 C60 C59 118.6(8) . . ?
C55 C60 S13 119.1(7) . . ?
C59 C60 S13 122.2(6) . . ?
O11 C61 C62 121.7(7) . . ?
O11 C61 C66 121.5(6) . . ?
C62 C61 C66 116.8(7) . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 S13 120.5(5) . . ?
C61 C62 S13 119.1(6) . . ?
C62 C63 C64 122.8(7) . . ?
C62 C63 H63 118.6 . . ?
C64 C63 H63 118.6 . . ?
C63 C64 C65 115.8(7) . . ?
C63 C64 C83 123.5(7) . . ?
C65 C64 C83 120.7(7) . . ?
C66 C65 C64 122.4(8) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C61 121.2(7) . . ?
C65 C66 S14 120.9(6) . . ?
C61 C66 S14 117.8(5) . . ?
O12 C67 C68 122.3(7) . . ?
O12 C67 C72 120.9(7) . . ?
C68 C67 C72 116.9(7) . . ?
C69 C68 C67 122.7(8) . . ?
C69 C68 S14 118.4(6) . . ?
C67 C68 S14 118.8(6) . . ?
C68 C69 C70 120.2(8) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C71 117.8(8) . . ?
C69 C70 C84 123.5(8) . . ?
C71 C70 C84 118.6(9) . . ?
C72 C71 C70 122.2(9) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C71 C72 C67 120.1(7) . . ?
C71 C72 S11 120.6(7) . . ?
C67 C72 S11 119.1(6) . . ?
C85 C73 C4 112.9(6) . . ?
C85 C73 C86 107.5(7) . . ?
C4 C73 C86 109.2(6) . . ?
C85 C73 C87 109.0(7) . . ?
C4 C73 C87 108.9(7) . . ?
C86 C73 C87 109.2(7) . . ?
C93 C75 C92' 43.3(12) . . ?
C93 C75 C93' 63.6(14) . . ?
C92' C75 C93' 102.0(17) . . ?
C93 C75 C91 115.3(16) . . ?
C92' C75 C91 138.7(16) . . ?
C93' C75 C91 53.6(12) . . ?
C93 C75 C16 108.4(13) . . ?
C92' C75 C16 112.0(13) . . ?
C93' C75 C16 113.2(14) . . ?
C91 C75 C16 108.6(12) . . ?
C93 C75 C91' 141.3(17) . . ?
C92' C75 C91' 110.7(17) . . ?
C93' C75 C91' 110.2(17) . . ?
C91 C75 C91' 61.5(13) . . ?
C16 C75 C91' 108.7(13) . . ?
C93 C75 C92 118.0(15) . . ?
C92' C75 C92 76.2(15) . . ?
C93' C75 C92 138.4(16) . . ?
C91 C75 C92 100.4(14) . . ?
C16 C75 C92 105.4(12) . . ?
C91' C75 C92 39.7(11) . . ?
C94' C76 C95 136.9(16) . . ?
C94' C76 C95' 132.6(18) . . ?
C95 C76 C95' 34.2(10) . . ?
C94' C76 C96 37.8(12) . . ?
C95 C76 C96 111.3(12) . . ?
C95' C76 C96 132.3(14) . . ?
C94' C76 C22 111.3(14) . . ?
C95 C76 C22 108.6(10) . . ?
C95' C76 C22 112.0(12) . . ?
C96 C76 C22 111.1(10) . . ?
C94' C76 C94 70.7(14) . . ?
C95 C76 C94 110.6(12) . . ?
C95' C76 C94 77.8(13) . . ?
C96 C76 C94 106.2(11) . . ?
C22 C76 C94 109.0(9) . . ?
C94' C76 C96' 98.0(16) . . ?
C95 C76 C96' 56.4(11) . . ?
C95' C76 C96' 89.6(15) . . ?
C96 C76 C96' 60.9(11) . . ?
C22 C76 C96' 104.0(11) . . ?
C94 C76 C96' 147.1(12) . . ?
C99 C77 C98 109.8(10) . . ?
C99 C77 C28 107.4(9) . . ?
C98 C77 C28 110.5(9) . . ?
C99 C77 C97 110.0(8) . . ?
C98 C77 C97 107.1(9) . . ?
C28 C77 C97 112.1(8) . . ?
C102 C78 C101 112.8(8) . . ?
C102 C78 C100 106.8(7) . . ?
C101 C78 C100 106.6(8) . . ?
C102 C78 C34 114.1(7) . . ?
C101 C78 C34 108.0(7) . . ?
C100 C78 C34 108.3(7) . . ?
C104 C79 C103 113.8(11) . . ?
C104 C79 C40 114.8(9) . . ?
C103 C79 C40 108.5(9) . . ?
C104 C79 C105 106.3(10) . . ?
C103 C79 C105 102.7(10) . . ?
C40 C79 C105 110.1(9) . . ?
C108 C80 C107 107.8(9) . . ?
C108 C80 C46 111.4(9) . . ?
C107 C80 C46 111.5(9) . . ?
C108 C80 C106 109.1(10) . . ?
C107 C80 C106 108.2(10) . . ?
C46 C80 C106 108.8(9) . . ?
C111 C81 C110 110.4(9) . . ?
C111 C81 C52 110.1(9) . . ?
C110 C81 C52 114.4(8) . . ?
C111 C81 C109 108.9(9) . . ?
C110 C81 C109 106.5(9) . . ?
C52 C81 C109 106.3(9) . . ?
C114 C82 C112 115.5(19) . . ?
C114 C82 C58 108.0(18) . . ?
C112 C82 C58 114.5(14) . . ?
C114 C82 C113 108.4(19) . . ?
C112 C82 C113 101.1(16) . . ?
C58 C82 C113 108.9(16) . . ?
C116 C83 C117 107.6(8) . . ?
C116 C83 C115 110.1(7) . . ?
C117 C83 C115 108.8(7) . . ?
C116 C83 C64 109.2(7) . . ?
C117 C83 C64 109.4(7) . . ?
C115 C83 C64 111.6(7) . . ?
C118 C84 C120 109.1(10) . . ?
C118 C84 C119 107.0(9) . . ?
C120 C84 C119 113.7(11) . . ?
C118 C84 C70 109.9(9) . . ?
C120 C84 C70 109.2(10) . . ?
C119 C84 C70 108.0(9) . . ?
C73 C85 H85A 109.5 . . ?
C73 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C73 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C73 C86 H86A 109.5 . . ?
C73 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C73 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C87 H87A 109.5 . . ?
C73 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C73 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C75 C91 H91A 109.5 . . ?
C75 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C75 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C75 C92 H92A 109.5 . . ?
C75 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C75 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C75 C93 H93A 109.5 . . ?
C75 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C75 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C75 C91' H91D 109.5 . . ?
C75 C91' H91E 109.5 . . ?
H91D C91' H91E 109.5 . . ?
C75 C91' H91F 109.5 . . ?
H91D C91' H91F 109.5 . . ?
H91E C91' H91F 109.5 . . ?
C75 C92' H92D 109.5 . . ?
C75 C92' H92E 109.5 . . ?
H92D C92' H92E 109.5 . . ?
C75 C92' H92F 109.5 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
C75 C93' H93D 109.5 . . ?
C75 C93' H93E 109.5 . . ?
H93D C93' H93E 109.5 . . ?
C75 C93' H93F 109.5 . . ?
H93D C93' H93F 109.5 . . ?
H93E C93' H93F 109.5 . . ?
C76 C94 H94A 109.5 . . ?
C76 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C76 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C76 C95 H95A 109.5 . . ?
C76 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C76 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C76 C94' H94D 109.5 . . ?
C76 C94' H94E 109.5 . . ?
H94D C94' H94E 109.5 . . ?
C76 C94' H94F 109.5 . . ?
H94D C94' H94F 109.5 . . ?
H94E C94' H94F 109.5 . . ?
C76 C95' H95D 109.5 . . ?
C76 C95' H95E 109.5 . . ?
H95D C95' H95E 109.5 . . ?
C76 C95' H95F 109.5 . . ?
H95D C95' H95F 109.5 . . ?
H95E C95' H95F 109.5 . . ?
C76 C96' H96D 109.5 . . ?
C76 C96' H96E 109.5 . . ?
H96D C96' H96E 109.5 . . ?
C76 C96' H96F 109.5 . . ?
H96D C96' H96F 109.5 . . ?
H96E C96' H96F 109.5 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C77 C98 H98A 109.5 . . ?
C77 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C77 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C77 C99 H99A 109.5 . . ?
C77 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C77 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C78 C100 H10A 109.5 . . ?
C78 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C78 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C78 C101 H28A 109.5 . . ?
C78 C101 H28B 109.5 . . ?
H28A C101 H28B 109.5 . . ?
C78 C101 H28C 109.5 . . ?
H28A C101 H28C 109.5 . . ?
H28B C101 H28C 109.5 . . ?
C78 C102 H12A 109.5 . . ?
C78 C102 H12B 109.5 . . ?
H12A C102 H12B 109.5 . . ?
C78 C102 H12C 109.5 . . ?
H12A C102 H12C 109.5 . . ?
H12B C102 H12C 109.5 . . ?
C79 C103 H13A 109.5 . . ?
C79 C103 H13B 109.5 . . ?
H13A C103 H13B 109.5 . . ?
C79 C103 H13C 109.5 . . ?
H13A C103 H13C 109.5 . . ?
H13B C103 H13C 109.5 . . ?
C79 C104 H14A 109.5 . . ?
C79 C104 H14B 109.5 . . ?
H14A C104 H14B 109.5 . . ?
C79 C104 H14C 109.5 . . ?
H14A C104 H14C 109.5 . . ?
H14B C104 H14C 109.5 . . ?
C79 C105 H30A 109.5 . . ?
C79 C105 H30B 109.5 . . ?
H30A C105 H30B 109.5 . . ?
C79 C105 H30C 109.5 . . ?
H30A C105 H30C 109.5 . . ?
H30B C105 H30C 109.5 . . ?
C80 C106 H16A 109.5 . . ?
C80 C106 H16B 109.5 . . ?
H16A C106 H16B 109.5 . . ?
C80 C106 H16C 109.5 . . ?
H16A C106 H16C 109.5 . . ?
H16B C106 H16C 109.5 . . ?
C80 C107 H31A 109.5 . . ?
C80 C107 H31B 109.5 . . ?
H31A C107 H31B 109.5 . . ?
C80 C107 H31C 109.5 . . ?
H31A C107 H31C 109.5 . . ?
H31B C107 H31C 109.5 . . ?
C80 C108 H18A 109.5 . . ?
C80 C108 H18B 109.5 . . ?
H18A C108 H18B 109.5 . . ?
C80 C108 H18C 109.5 . . ?
H18A C108 H18C 109.5 . . ?
H18B C108 H18C 109.5 . . ?
C81 C109 H19A 109.5 . . ?
C81 C109 H19B 109.5 . . ?
H19A C109 H19B 109.5 . . ?
C81 C109 H19C 109.5 . . ?
H19A C109 H19C 109.5 . . ?
H19B C109 H19C 109.5 . . ?
C81 C110 H20A 109.5 . . ?
C81 C110 H20B 109.5 . . ?
H20A C110 H20B 109.5 . . ?
C81 C110 H20C 109.5 . . ?
H20A C110 H20C 109.5 . . ?
H20B C110 H20C 109.5 . . ?
C81 C111 H22A 109.5 . . ?
C81 C111 H22B 109.5 . . ?
H22A C111 H22B 109.5 . . ?
C81 C111 H22C 109.5 . . ?
H22A C111 H22C 109.5 . . ?
H22B C111 H22C 109.5 . . ?
C82 C112 H32A 109.5 . . ?
C82 C112 H32B 109.5 . . ?
H32A C112 H32B 109.5 . . ?
C82 C112 H32C 109.5 . . ?
H32A C112 H32C 109.5 . . ?
H32B C112 H32C 109.5 . . ?
C82 C113 H24A 109.5 . . ?
C82 C113 H24B 109.5 . . ?
H24A C113 H24B 109.5 . . ?
C82 C113 H24C 109.5 . . ?
H24A C113 H24C 109.5 . . ?
H24B C113 H24C 109.5 . . ?
C82 C114 H25A 109.5 . . ?
C82 C114 H25B 109.5 . . ?
H25A C114 H25B 109.5 . . ?
C82 C114 H25C 109.5 . . ?
H25A C114 H25C 109.5 . . ?
H25B C114 H25C 109.5 . . ?
C83 C115 H26A 109.5 . . ?
C83 C115 H26B 109.5 . . ?
H26A C115 H26B 109.5 . . ?
C83 C115 H26C 109.5 . . ?
H26A C115 H26C 109.5 . . ?
H26B C115 H26C 109.5 . . ?
C83 C116 H34A 109.5 . . ?
C83 C116 H34B 109.5 . . ?
H34A C116 H34B 109.5 . . ?
C83 C116 H34C 109.5 . . ?
H34A C116 H34C 109.5 . . ?
H34B C116 H34C 109.5 . . ?
C83 C117 H36A 109.5 . . ?
C83 C117 H36B 109.5 . . ?
H36A C117 H36B 109.5 . . ?
C83 C117 H36C 109.5 . . ?
H36A C117 H36C 109.5 . . ?
H36B C117 H36C 109.5 . . ?
C84 C118 H37A 109.5 . . ?
C84 C118 H37B 109.5 . . ?
H37A C118 H37B 109.5 . . ?
C84 C118 H37C 109.5 . . ?
H37A C118 H37C 109.5 . . ?
H37B C118 H37C 109.5 . . ?
C84 C119 H38A 109.5 . . ?
C84 C119 H38B 109.5 . . ?
H38A C119 H38B 109.5 . . ?
C84 C119 H38C 109.5 . . ?
H38A C119 H38C 109.5 . . ?
H38B C119 H38C 109.5 . . ?
C84 C120 H40A 109.5 . . ?
C84 C120 H40B 109.5 . . ?
H40A C120 H40B 109.5 . . ?
C84 C120 H40C 109.5 . . ?
H40A C120 H40C 109.5 . . ?
H40B C120 H40C 109.5 . . ?
N1 C121 N3 113.2(6) . . ?
N1 C121 H121 123.4 . . ?
N3 C121 H121 123.4 . . ?
N2 C122 N3 114.5(6) . . ?
N2 C122 H122 122.7 . . ?
N3 C122 H122 122.7 . . ?
N4 C123 N6 113.0(6) . . ?
N4 C123 H123 123.5 . . ?
N6 C123 H123 123.5 . . ?
N5 C124 N6 112.5(6) . . ?
N5 C124 H124 123.8 . . ?
N6 C124 H124 123.8 . . ?
N7 C125 N9 113.4(6) . . ?
N7 C125 H125 123.3 . . ?
N9 C125 H125 123.3 . . ?
N8 C126 N9 113.6(6) . . ?
N8 C126 H126 123.2 . . ?
N9 C126 H126 123.2 . . ?
N10 C127 N12 113.1(6) . . ?
N10 C127 H127 123.5 . . ?
N12 C127 H127 123.5 . . ?
N12 C128 N11 112.8(6) . . ?
N12 C128 H128 123.6 . . ?
N11 C128 H128 123.6 . . ?
N13 C129 N15 113.4(7) . . ?
N13 C129 H129 123.3 . . ?
N15 C129 H129 123.3 . . ?
N14 C130 N15 114.0(7) . . ?
N14 C130 H130 123.0 . . ?
N15 C130 H130 123.0 . . ?
N18 C131 N16 114.3(7) . . ?
N18 C131 H131 122.9 . . ?
N16 C131 H131 122.9 . . ?
N17 C132 N18 111.7(7) . . ?
N17 C132 H132 124.2 . . ?
N18 C132 H132 124.2 . . ?
N19 C133 N21 113.8(7) . . ?
N19 C133 H133 123.1 . . ?
N21 C133 H133 123.1 . . ?
N20 C134 N21 113.7(7) . . ?
N20 C134 H134 123.1 . . ?
N21 C134 H134 123.1 . . ?
N22 C135 N24 114.1(8) . . ?
N22 C135 H135 122.9 . . ?
N24 C135 H135 122.9 . . ?
N23 C136 N24 113.2(8) . . ?
N23 C136 H136 123.4 . . ?
N24 C136 H136 123.4 . . ?
O14 C137 O13 120.2(4) . . ?
O14 C137 O13 120.2(4) . 7_565 ?
O13 C137 O13 119.7(8) . 7_565 ?
O15 C138 H42A 109.5 . . ?
O15 C138 H42B 109.5 . . ?
H42A C138 H42B 109.5 . . ?
O15 C138 H42C 109.5 . . ?
H42A C138 H42C 109.5 . . ?
H42B C138 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        22.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.120

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.024 0.054 0.597 79 17 ' '
2 -0.034 0.250 0.250 5128 1171 ' '
3 0.024 0.446 0.597 80 17 ' '
4 -0.024 0.554 0.403 79 16 ' '
5 0.013 0.750 0.750 5126 1159 ' '
6 -0.024 0.946 0.403 80 16 ' '
7 0.255 0.250 0.837 66 22 ' '
8 0.245 0.750 0.337 66 23 ' '
9 0.476 0.554 0.097 79 16 ' '
10 0.476 0.946 0.097 79 16 ' '
11 0.524 0.054 0.903 79 17 ' '
12 0.524 0.446 0.903 80 17 ' '
13 0.755 0.250 0.663 66 21 ' '
14 0.745 0.750 0.163 66 23 ' '
_platon_squeeze_details          
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.

Eight CH3OH molecules per formula unit were removed by the SQUEEZE process, 
which was deduced based on the void_volume/count_electrons results 
and TG analysis.
;

# start Validation Reply Form
_vrf_THETM01_CIAC-212            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
_vrf_PLAT201_CIAC-212            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         49 Report
RESPONSE: These are the non-anisotropically refined 
tert-butyl groups.
;
_vrf_PLAT222_CIAC-212            
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT220_CIAC-212            
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: It is due to the disorder of tert-butyl groups.
;
_vrf_PLAT412_CIAC-212            
;
PROBLEM: Short Intra XH3 .. XHn     H40C   ..  H91E    ..       1.77 Ang.  
RESPONSE: It is due to the disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CIAC-213
_database_code_depnum_ccdc_archive 'CCDC 1043699'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Ni18Na6Cl6(C40H44S4O4)6(C2N3HS)6(H2O)6]'
# Excluding the unidentified solvent molecules. 
_chemical_melting_point          ?
_chemical_formula_moiety         'C258 H294 Cl18 N18 Na6 Ni18 O32 S30'
_chemical_formula_sum            'C258 H294 Cl18 N18 Na6 Ni18 O32 S30'
_chemical_formula_weight         6953.73
# Two CH3OH molecules and four CHCl3 molecules per formula unit 
# i.e. 6 CH3OH and 12 CHCl3 per unit
# are included in the calculation.

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.340(3)
_cell_length_b                   23.340(3)
_cell_length_c                   55.409(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     26140(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.070
_cell_measurement_theta_max      17.16

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10740
_exptl_absorpt_coefficient_mu    1.327
# Two CH3OH molecules and four CHCl3 molecules per formula unit 
# i.e. 6 CH3OH and 12 CHCl3 per unit
# are included in the calculation. 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23616
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         17.16
_reflns_number_total             3479
_reflns_number_gt                2494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

dfix 2.54 0.01 c36 c37
dfix 2.54 0.01 c35 c37
dfix 2.54 0.01 c35 c36
dfix 1.50 0.01 c27 c37
free Na1 Ni1 Na1 Ni3 Na1 C1 Na1 C19
isor 0.001 c1 c18 c42 c16 c12
delu 0.01 o3 c13
delu 0.01 C15 c16

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3479
_refine_ls_number_parameters     433
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.3015
_refine_ls_wR_factor_gt          0.2798
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.21008(12) 0.80334(12) 0.13332(5) 0.0919(12) Uani 1 1 d . . .
Ni2 Ni 0.09730(11) 0.65365(11) 0.14761(5) 0.0829(12) Uani 1 1 d . . .
Ni3 Ni 0.14634(13) 0.61260(12) 0.09889(5) 0.1028(13) Uani 1 1 d . . .
Na1 Na 0.2619(4) 0.7706(5) 0.0904(2) 0.143(4) Uani 1 1 d . . .
Cl1 Cl 0.2121(2) 0.6933(2) 0.13153(10) 0.0996(19) Uani 1 1 d . . .
S1 S 0.1715(2) 0.8851(2) 0.12817(9) 0.0804(18) Uani 1 1 d . . .
S2 S -0.0187(2) 0.6311(2) 0.14818(10) 0.0818(18) Uani 1 1 d . . .
S3 S 0.0606(3) 0.5529(2) 0.06787(11) 0.108(2) Uani 1 1 d . . .
S4 S 0.2376(3) 0.8101(3) 0.04395(13) 0.130(2) Uani 1 1 d . . .
S5 S 0.2092(2) 0.8168(2) 0.17528(10) 0.0834(18) Uani 1 1 d . . .
C1 C 0.1942(8) 0.8433(10) 0.0840(4) 0.055(5) Uani 1 1 d U . .
C2 C 0.1756(8) 0.8844(9) 0.0959(3) 0.067(6) Uani 1 1 d . . .
C3 C 0.1575(8) 0.9244(9) 0.0832(5) 0.068(5) Uani 1 1 d . . .
H3 H 0.1438 0.9500 0.0915 0.082 Uiso 1 1 calc R . .
C4 C 0.1599(10) 0.9260(11) 0.0581(6) 0.095(7) Uani 1 1 d . . .
C5 C 0.1850(10) 0.8909(12) 0.0468(4) 0.087(6) Uani 1 1 d . . .
H5 H 0.1908 0.8933 0.0301 0.105 Uiso 1 1 calc R . .
C6 C 0.2012(8) 0.8522(8) 0.0604(4) 0.070(5) Uani 1 1 d . . .
C7 C 0.0694(11) 0.7599(8) 0.1369(3) 0.057(5) Uani 1 1 d . . .
C8 C 0.0054(12) 0.7150(9) 0.1422(3) 0.063(5) Uani 1 1 d . . .
C9 C -0.0418(10) 0.7344(11) 0.1443(3) 0.086(6) Uani 1 1 d . . .
H9 H -0.0856 0.7024 0.1473 0.104 Uiso 1 1 calc R . .
C10 C -0.0265(12) 0.7980(15) 0.1422(4) 0.100(7) Uani 1 1 d . . .
C11 C 0.0403(11) 0.8435(10) 0.1371(3) 0.083(6) Uani 1 1 d . . .
H11 H 0.0528 0.8879 0.1355 0.099 Uiso 1 1 calc R . .
C12 C 0.0877(8) 0.8266(9) 0.1343(3) 0.051(4) Uani 1 1 d U . .
C13 C 0.0132(12) 0.5956(10) 0.1061(4) 0.080(6) Uani 1 1 d U . .
C14 C 0.0010(10) 0.5598(11) 0.0851(5) 0.092(7) Uani 1 1 d . . .
C15 C -0.0692(15) 0.5255(9) 0.0763(5) 0.127(9) Uani 1 1 d U . .
H15 H -0.0789 0.5053 0.0612 0.152 Uiso 1 1 calc R . .
C16 C -0.1189(14) 0.5234(14) 0.0898(5) 0.130(8) Uani 1 1 d U . .
C17 C -0.1050(10) 0.5563(10) 0.1118(4) 0.106(7) Uani 1 1 d . . .
H17 H -0.1388 0.5555 0.1210 0.127 Uiso 1 1 calc R . .
C18 C -0.0338(11) 0.5935(10) 0.1207(4) 0.087(6) Uani 1 1 d U . .
C19 C 0.1445(13) 0.6868(12) 0.0559(5) 0.095(7) Uani 1 1 d . . .
C20 C 0.1668(11) 0.7307(12) 0.0380(6) 0.089(7) Uiso 1 1 d . . .
C21 C 0.1442(18) 0.7255(15) 0.0157(6) 0.133(11) Uani 1 1 d . . .
H21 H 0.1627 0.7615 0.0053 0.160 Uiso 1 1 calc R . .
C22 C 0.0937(18) 0.667(2) 0.0087(5) 0.132(10) Uani 1 1 d . . .
C23 C 0.0648(14) 0.6117(15) 0.0240(7) 0.121(9) Uani 1 1 d . . .
H23 H 0.0298 0.5714 0.0188 0.145 Uiso 1 1 calc R . .
C24 C 0.0908(14) 0.6194(14) 0.0477(6) 0.118(8) Uani 1 1 d . . .
C25 C 0.1355(11) 0.9672(10) 0.0436(4) 0.094(6) Uiso 1 1 d . . .
C26 C -0.0754(14) 0.8262(14) 0.1436(5) 0.140(9) Uiso 1 1 d . . .
C27 C -0.1994(18) 0.4712(16) 0.0853(6) 0.216(14) Uiso 1 1 d D . .
C28 C 0.0578(15) 0.6478(16) -0.0180(6) 0.153(10) Uiso 1 1 d . . .
C29 C 0.1795(12) 1.0415(12) 0.0495(4) 0.149(9) Uiso 1 1 d . . .
H29A H 0.2243 1.0561 0.0447 0.223 Uiso 1 1 calc R . .
H29B H 0.1782 1.0483 0.0665 0.223 Uiso 1 1 calc R . .
H29C H 0.1635 1.0664 0.0409 0.223 Uiso 1 1 calc R . .
C30 C 0.1362(13) 0.9555(12) 0.0170(4) 0.153(9) Uiso 1 1 d . . .
H30A H 0.1797 0.9840 0.0108 0.230 Uiso 1 1 calc R . .
H30B H 0.1052 0.9648 0.0091 0.230 Uiso 1 1 calc R . .
H30C H 0.1240 0.9102 0.0143 0.230 Uiso 1 1 calc R . .
C31 C 0.0705(16) 0.9473(16) 0.0492(6) 0.209(14) Uiso 1 1 d . . .
H31A H 0.0433 0.9009 0.0460 0.313 Uiso 1 1 calc R . .
H31B H 0.0558 0.9715 0.0394 0.313 Uiso 1 1 calc R . .
H31C H 0.0673 0.9559 0.0659 0.313 Uiso 1 1 calc R . .
C32 C -0.0717(14) 0.8644(15) 0.1245(5) 0.180(11) Uiso 1 1 d . . .
H32A H -0.0304 0.8794 0.1163 0.269 Uiso 1 1 calc R . .
H32B H -0.0743 0.9018 0.1302 0.269 Uiso 1 1 calc R . .
H32C H -0.1076 0.8389 0.1136 0.269 Uiso 1 1 calc R . .
C33 C -0.0533(17) 0.8747(18) 0.1649(6) 0.222(15) Uiso 1 1 d . . .
H33A H -0.0109 0.8830 0.1705 0.333 Uiso 1 1 calc R . .
H33B H -0.0850 0.8559 0.1777 0.333 Uiso 1 1 calc R . .
H33C H -0.0500 0.9155 0.1597 0.333 Uiso 1 1 calc R . .
C34 C -0.1330(18) 0.7776(18) 0.1559(6) 0.220(14) Uiso 1 1 d . . .
H34A H -0.1331 0.7923 0.1721 0.330 Uiso 1 1 calc R . .
H34B H -0.1328 0.7366 0.1564 0.330 Uiso 1 1 calc R . .
H34C H -0.1718 0.7712 0.1476 0.330 Uiso 1 1 calc R . .
C35 C -0.201(2) 0.4421(18) 0.0615(5) 0.28(2) Uiso 1 1 d D . .
H35A H -0.1936 0.4739 0.0491 0.417 Uiso 1 1 calc R . .
H35B H -0.2439 0.4035 0.0592 0.417 Uiso 1 1 calc R . .
H35C H -0.1677 0.4299 0.0608 0.417 Uiso 1 1 calc R . .
C36 C -0.2295(15) 0.5180(13) 0.0851(5) 0.191(12) Uiso 1 1 d D . .
H36A H -0.2303 0.5326 0.1012 0.286 Uiso 1 1 calc R . .
H36B H -0.2738 0.4944 0.0788 0.286 Uiso 1 1 calc R . .
H36C H -0.2029 0.5556 0.0750 0.286 Uiso 1 1 calc R . .
C37 C -0.226(2) 0.4241(18) 0.1064(5) 0.29(2) Uiso 1 1 d D . .
H37A H -0.2631 0.4247 0.1132 0.428 Uiso 1 1 calc R . .
H37B H -0.1916 0.4375 0.1184 0.428 Uiso 1 1 calc R . .
H37C H -0.2385 0.3802 0.1010 0.428 Uiso 1 1 calc R . .
C38 C 0.068(2) 0.713(2) -0.0268(8) 0.30(2) Uiso 1 1 d . . .
H38A H 0.0961 0.7475 -0.0156 0.444 Uiso 1 1 calc R . .
H38B H 0.0262 0.7115 -0.0279 0.444 Uiso 1 1 calc R . .
H38C H 0.0887 0.7229 -0.0424 0.444 Uiso 1 1 calc R . .
C39 C -0.0177(19) 0.5949(18) -0.0191(6) 0.233(16) Uiso 1 1 d . . .
H39A H -0.0414 0.6063 -0.0077 0.350 Uiso 1 1 calc R . .
H39B H -0.0238 0.5521 -0.0152 0.350 Uiso 1 1 calc R . .
H39C H -0.0341 0.5939 -0.0351 0.350 Uiso 1 1 calc R . .
C40 C 0.0890(17) 0.6208(17) -0.0337(6) 0.222(15) Uiso 1 1 d . . .
H40A H 0.0802 0.5787 -0.0275 0.333 Uiso 1 1 calc R . .
H40B H 0.1360 0.6506 -0.0340 0.333 Uiso 1 1 calc R . .
H40C H 0.0714 0.6154 -0.0497 0.333 Uiso 1 1 calc R . .
C41 C 0.1791(9) 0.7458(10) 0.1900(3) 0.086(2) Uani 1 1 d . . .
C42 C 0.1221(9) 0.6454(10) 0.2011(3) 0.086(2) Uani 1 1 d U . .
H42 H 0.0927 0.6001 0.2005 0.103 Uiso 1 1 calc R . .
N1 N 0.1560(7) 0.6721(7) 0.2201(3) 0.086(2) Uani 1 1 d . . .
N2 N 0.1961(7) 0.7385(7) 0.2131(3) 0.086(2) Uani 1 1 d . . .
N3 N 0.1301(7) 0.6848(8) 0.1818(3) 0.086(2) Uani 1 1 d . . .
O1 O 0.2059(5) 0.8022(5) 0.0978(2) 0.078(4) Uani 1 1 d . . .
O2 O 0.1143(6) 0.7408(5) 0.1352(2) 0.070(3) Uani 1 1 d . . .
O3 O 0.0759(6) 0.6235(5) 0.1138(3) 0.087(4) Uani 1 1 d U . .
O4 O 0.1690(7) 0.6918(6) 0.0768(3) 0.094(4) Uani 1 1 d . . .
O5 O 0.2354(8) 0.6080(7) 0.0812(3) 0.143(6) Uani 1 1 d . . .


_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
Ni1 O2 1.968(12) . ?
Ni1 O1 1.973(12) . ?
Ni1 C42 2.06(2) 14_455 ?
Ni1 S5 2.347(6) . ?
Ni1 S1 2.500(5) . ?
Ni1 Cl1 2.594(5) . ?
Ni2 O3 1.977(15) . ?
Ni2 O2 1.990(11) . ?
Ni2 N3 2.037(15) . ?
Ni2 S5 2.354(5) 15 ?
Ni2 S2 2.487(5) . ?
Ni2 Cl1 2.519(6) . ?
Ni3 O3 1.966(12) . ?
Ni3 O4 2.054(14) . ?
Ni3 N2 2.107(15) 15 ?
Ni3 O5 2.347(16) . ?
Ni3 S3 2.472(7) . ?
Ni3 Cl1 2.506(6) . ?
Na1 O1 1.839(14) . ?
Na1 O4 2.160(17) . ?
Na1 N1 2.215(18) 14_455 ?
Na1 O5 2.706(17) 3_565 ?
Na1 Cl1 2.774(11) . ?
Na1 S4 2.886(13) . ?
Na1 C42 2.90(2) 14_455 ?
S1 C12 1.771(18) . ?
S1 C2 1.793(18) . ?
S2 C18 1.71(2) . ?
S2 C8 1.778(17) . ?
S3 C24 1.75(3) . ?
S3 C14 1.76(2) . ?
S4 C20 1.79(2) . ?
S4 C6 1.831(19) . ?
S5 C41 1.66(2) . ?
S5 Ni2 2.354(5) 14_455 ?
C1 C6 1.32(2) . ?
C1 O1 1.35(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.39(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(3) . ?
C4 C25 1.56(3) . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C7 O2 1.33(2) . ?
C7 C8 1.36(2) . ?
C7 C12 1.40(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.41(3) . ?
C10 C26 1.58(3) . ?
C11 C12 1.36(2) . ?
C11 H11 0.9300 . ?
C13 O3 1.34(2) . ?
C13 C18 1.34(3) . ?
C13 C14 1.37(3) . ?
C14 C15 1.50(3) . ?
C15 C16 1.36(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 C27 1.67(4) . ?
C17 C18 1.52(3) . ?
C17 H17 0.9300 . ?
C19 O4 1.27(2) . ?
C19 C20 1.33(3) . ?
C19 C24 1.51(3) . ?
C20 C21 1.32(3) . ?
C21 C22 1.34(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.40(3) . ?
C22 C28 1.65(4) . ?
C23 C24 1.42(3) . ?
C23 H23 0.9300 . ?
C25 C31 1.38(3) . ?
C25 C30 1.50(3) . ?
C25 C29 1.55(3) . ?
C26 C32 1.36(3) . ?
C26 C34 1.43(4) . ?
C26 C33 1.53(4) . ?
C27 C35 1.47(4) . ?
C27 C37 1.507(10) . ?
C27 C36 1.57(4) . ?
C28 C40 1.46(4) . ?
C28 C38 1.51(4) . ?
C28 C39 1.57(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N3 1.38(2) . ?
C41 N2 1.37(2) . ?
C42 N3 1.36(2) . ?
C42 N1 1.274(19) . ?
C42 Ni1 2.06(2) 15 ?
C42 Na1 2.90(2) 15 ?
C42 H42 0.9300 . ?
N1 N2 1.406(18) . ?
N1 Na1 2.215(18) 15 ?
N2 Ni3 2.107(15) 14_455 ?
O5 Na1 2.706(17) 2_665 ?

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
O2 Ni1 O1 90.7(5) . . ?
O2 Ni1 C42 171.4(6) . 14_455 ?
O1 Ni1 C42 90.8(6) . 14_455 ?
O2 Ni1 S5 87.9(4) . . ?
O1 Ni1 S5 170.9(4) . . ?
C42 Ni1 S5 91.9(5) 14_455 . ?
O2 Ni1 S1 82.1(4) . . ?
O1 Ni1 S1 82.1(4) . . ?
C42 Ni1 S1 106.5(5) 14_455 . ?
S5 Ni1 S1 88.88(18) . . ?
O2 Ni1 Cl1 81.0(4) . . ?
O1 Ni1 Cl1 88.5(4) . . ?
C42 Ni1 Cl1 90.5(5) 14_455 . ?
S5 Ni1 Cl1 100.13(19) . . ?
S1 Ni1 Cl1 160.54(18) . . ?
O3 Ni2 O2 85.6(4) . . ?
O3 Ni2 N3 172.9(5) . . ?
O2 Ni2 N3 96.2(5) . . ?
O3 Ni2 S5 87.2(3) . 15 ?
O2 Ni2 S5 169.4(4) . 15 ?
N3 Ni2 S5 91.8(5) . 15 ?
O3 Ni2 S2 83.2(4) . . ?
O2 Ni2 S2 82.0(4) . . ?
N3 Ni2 S2 103.8(4) . . ?
S5 Ni2 S2 89.49(17) 15 . ?
O3 Ni2 Cl1 80.1(4) . . ?
O2 Ni2 Cl1 82.6(4) . . ?
N3 Ni2 Cl1 93.3(4) . . ?
S5 Ni2 Cl1 103.84(18) 15 . ?
S2 Ni2 Cl1 158.0(2) . . ?
O3 Ni3 O4 89.4(5) . . ?
O3 Ni3 N2 92.8(5) . 15 ?
O4 Ni3 N2 177.4(6) . 15 ?
O3 Ni3 O5 175.8(5) . . ?
O4 Ni3 O5 87.5(5) . . ?
N2 Ni3 O5 90.4(5) 15 . ?
O3 Ni3 S3 82.6(5) . . ?
O4 Ni3 S3 82.2(5) . . ?
N2 Ni3 S3 96.6(4) 15 . ?
O5 Ni3 S3 99.8(5) . . ?
O3 Ni3 Cl1 80.6(4) . . ?
O4 Ni3 Cl1 88.2(4) . . ?
N2 Ni3 Cl1 93.6(4) 15 . ?
O5 Ni3 Cl1 96.4(4) . . ?
S3 Ni3 Cl1 160.7(2) . . ?
O1 Na1 O4 78.8(6) . . ?
O1 Na1 N1 89.1(7) . 14_455 ?
O4 Na1 N1 163.5(7) . 14_455 ?
O1 Na1 O5 162.0(7) . 3_565 ?
O4 Na1 O5 117.9(6) . 3_565 ?
N1 Na1 O5 75.6(6) 14_455 3_565 ?
O1 Na1 Cl1 85.9(5) . . ?
O4 Na1 Cl1 79.5(5) . . ?
N1 Na1 Cl1 88.5(5) 14_455 . ?
O5 Na1 Cl1 102.8(5) 3_565 . ?
O1 Na1 S4 77.1(5) . . ?
O4 Na1 S4 71.7(5) . . ?
N1 Na1 S4 116.8(5) 14_455 . ?
O5 Na1 S4 101.2(5) 3_565 . ?
Cl1 Na1 S4 148.8(4) . . ?
O1 Na1 C42 70.6(6) . 14_455 ?
O4 Na1 C42 139.0(7) . 14_455 ?
N1 Na1 C42 24.5(5) 14_455 14_455 ?
O5 Na1 C42 96.9(6) 3_565 14_455 ?
Cl1 Na1 C42 71.8(5) . 14_455 ?
S4 Na1 C42 124.5(5) . 14_455 ?
Ni3 Cl1 Ni2 80.82(17) . . ?
Ni3 Cl1 Ni1 117.7(2) . . ?
Ni2 Cl1 Ni1 78.94(16) . . ?
Ni3 Cl1 Na1 78.3(3) . . ?
Ni2 Cl1 Na1 123.5(3) . . ?
Ni1 Cl1 Na1 66.2(2) . . ?
C12 S1 C2 103.2(7) . . ?
C12 S1 Ni1 94.0(6) . . ?
C2 S1 Ni1 93.8(8) . . ?
C18 S2 C8 105.6(9) . . ?
C18 S2 Ni2 91.2(8) . . ?
C8 S2 Ni2 93.1(8) . . ?
C24 S3 C14 104.6(10) . . ?
C24 S3 Ni3 95.2(12) . . ?
C14 S3 Ni3 91.5(9) . . ?
C20 S4 C6 102.3(9) . . ?
C20 S4 Na1 93.5(11) . . ?
C6 S4 Na1 86.9(8) . . ?
C41 S5 Ni1 112.5(7) . . ?
C41 S5 Ni2 111.4(7) . 14_455 ?
Ni1 S5 Ni2 105.1(2) . 14_455 ?
C6 C1 O1 128.0(19) . . ?
C6 C1 C2 114.3(19) . . ?
O1 C1 C2 117.6(19) . . ?
C1 C2 C3 121.7(17) . . ?
C1 C2 S1 120.7(17) . . ?
C3 C2 S1 117.6(17) . . ?
C4 C3 C2 120.1(18) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 118(2) . . ?
C5 C4 C25 122(3) . . ?
C3 C4 C25 121(2) . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C1 C6 C5 126.7(19) . . ?
C1 C6 S4 117.5(17) . . ?
C5 C6 S4 115.8(19) . . ?
O2 C7 C8 120.2(14) . . ?
O2 C7 C12 120.7(16) . . ?
C8 C7 C12 119.0(18) . . ?
C7 C8 C9 120.8(17) . . ?
C7 C8 S2 120.6(14) . . ?
C9 C8 S2 118.5(18) . . ?
C10 C9 C8 122.3(18) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 115.6(18) . . ?
C9 C10 C26 127(2) . . ?
C11 C10 C26 117(2) . . ?
C12 C11 C10 124.1(18) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C11 C12 C7 118.2(16) . . ?
C11 C12 S1 123.0(15) . . ?
C7 C12 S1 118.8(15) . . ?
O3 C13 C18 120.0(19) . . ?
O3 C13 C14 114(2) . . ?
C18 C13 C14 125(2) . . ?
C13 C14 C15 116(2) . . ?
C13 C14 S3 125.4(18) . . ?
C15 C14 S3 118(2) . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120(3) . . ?
C17 C16 C27 114(3) . . ?
C15 C16 C27 125(3) . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 117.8(19) . . ?
C13 C18 S2 124.3(18) . . ?
C17 C18 S2 117.9(18) . . ?
O4 C19 C20 129(2) . . ?
O4 C19 C24 118(2) . . ?
C20 C19 C24 112(2) . . ?
C19 C20 C21 130(3) . . ?
C19 C20 S4 117(2) . . ?
C21 C20 S4 113(3) . . ?
C20 C21 C22 118(3) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 C23 122(3) . . ?
C21 C22 C28 127(3) . . ?
C23 C22 C28 110(3) . . ?
C22 C23 C24 118(3) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C19 119(2) . . ?
C23 C24 S3 121(3) . . ?
C19 C24 S3 119(2) . . ?
C31 C25 C30 105(2) . . ?
C31 C25 C29 109(2) . . ?
C30 C25 C29 110.5(19) . . ?
C31 C25 C4 111(2) . . ?
C30 C25 C4 111(2) . . ?
C29 C25 C4 109.9(18) . . ?
C32 C26 C34 128(3) . . ?
C32 C26 C33 103(3) . . ?
C34 C26 C33 93(3) . . ?
C32 C26 C10 114(3) . . ?
C34 C26 C10 106(3) . . ?
C33 C26 C10 107(2) . . ?
C35 C27 C37 117(2) . . ?
C35 C27 C36 113(2) . . ?
C37 C27 C36 111(2) . . ?
C35 C27 C16 104(3) . . ?
C37 C27 C16 108(3) . . ?
C36 C27 C16 103(2) . . ?
C40 C28 C38 113(3) . . ?
C40 C28 C39 104(3) . . ?
C38 C28 C39 109(3) . . ?
C40 C28 C22 111(3) . . ?
C38 C28 C22 102(3) . . ?
C39 C28 C22 118(3) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C40 H40A 109.5 . . ?
C28 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C28 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 N2 108.7(16) . . ?
N3 C41 S5 125.8(15) . . ?
N2 C41 S5 125.4(15) . . ?
N3 C42 N1 118.4(18) . . ?
N3 C42 Ni1 124.5(14) . 15 ?
N1 C42 Ni1 116.0(14) . 15 ?
N3 C42 Na1 158.5(14) . 15 ?
N1 C42 Na1 46.1(10) . 15 ?
Ni1 C42 Na1 70.2(6) 15 15 ?
N3 C42 H42 120.8 . . ?
N1 C42 H42 120.8 . . ?
Ni1 C42 H42 11.3 15 . ?
Na1 C42 H42 76.6 15 . ?
C42 N1 N2 102.7(15) . . ?
C42 N1 Na1 109.4(13) . 15 ?
N2 N1 Na1 141.2(12) . 15 ?
C41 N2 N1 108.7(15) . . ?
C41 N2 Ni3 131.7(13) . 14_455 ?
N1 N2 Ni3 118.0(11) . 14_455 ?
C42 N3 C41 101.5(15) . . ?
C42 N3 Ni2 126.2(13) . . ?
C41 N3 Ni2 130.1(12) . . ?
C1 O1 Na1 126.5(12) . . ?
C1 O1 Ni1 125.3(12) . . ?
Na1 O1 Ni1 100.7(6) . . ?
C7 O2 Ni1 123.3(10) . . ?
C7 O2 Ni2 122.0(9) . . ?
Ni1 O2 Ni2 110.4(6) . . ?
C13 O3 Ni3 125.8(13) . . ?
C13 O3 Ni2 119.7(12) . . ?
Ni3 O3 Ni2 111.4(7) . . ?
C19 O4 Ni3 124.0(13) . . ?
C19 O4 Na1 127.6(14) . . ?
Ni3 O4 Na1 104.8(7) . . ?
Ni3 O5 Na1 111.5(6) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        17.16
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.155

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 26 5 ' '
2 -0.333 0.333 0.064 1338 578 ' '
3 0.000 0.000 0.097 18 2 ' '
4 0.000 0.000 0.142 7 1 ' '
5 0.000 1.000 0.270 1336 579 ' '
6 0.333 0.667 0.397 1336 578 ' '
7 0.000 0.000 0.500 91 4 ' '
8 -0.333 0.333 0.603 1336 578 ' '
9 0.000 0.000 0.730 1336 578 ' '
10 0.000 0.000 0.861 7 1 ' '
11 0.333 0.667 0.936 1338 579 ' '
12 0.000 0.000 0.904 17 2 ' '
13 0.333 0.667 0.167 91 4 ' '
14 0.333 0.667 0.667 25 5 ' '
15 0.333 0.667 0.764 18 2 ' '
16 0.333 0.667 0.569 18 2 ' '
17 0.333 0.667 0.525 7 1 ' '
18 0.333 0.667 0.809 7 1 ' '
19 0.667 0.333 0.833 91 4 ' '
20 0.667 0.333 0.333 25 5 ' '
21 0.667 0.333 0.431 17 2 ' '
22 0.667 0.333 0.236 18 2 ' '
23 0.666 0.333 0.191 7 1 ' '
24 0.667 0.333 0.475 8 1 ' '
_platon_squeeze_details          
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.

Two CH3OH molecules and four CHCl3 molecules per formula unit 
were removed by the SQUEEZE process, 
which was deduced based on the void_volume/count_electrons results 
and TG analysis.
;

# start Validation Reply Form
_vrf_THETM01_CIAC-213            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
_vrf_PLAT201_CIAC-213            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report
RESPONSE: These are the non-anisotropically refined 
tert-butyl groups and another carbon atom.
;
_vrf_PLAT412_CIAC-213            
;
PROBLEM: Short Intra XH3 .. XHn     H33B   ..  H34A    ..       1.38 Ang.  
RESPONSE: It is due to the disorder of tert-butyl groups. 
;
_vrf_PLAT242_CIAC-213            
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C25 Check 
RESPONSE: It is due to the disorder of tert-butyl groups.
;
_vrf_PLAT341_CIAC-213            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0417 Ang.  
RESPONSE: It is due to disorder.
;
# end Validation Reply Form




