# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1S17H3
_database_code_depnum_ccdc_archive 'CCDC 1857920'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C169 H74.35 Cl15 N4 O10.68 S2'
_chemical_formula_weight         2927.36

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'
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   P21/c

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

_cell_length_a                   17.719(4)
_cell_length_b                   28.837(7)
_cell_length_c                   23.889(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.934(4)
_cell_angle_gamma                90.00
_cell_volume                     12117(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21410
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            `wine-red'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5955
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Smart APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58414
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.06
_reflns_number_total             21410
_reflns_number_gt                15185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21410
_refine_ls_number_parameters     1914
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.1579
_refine_ls_wR_factor_ref         0.4527
_refine_ls_wR_factor_gt          0.4248
_refine_ls_goodness_of_fit_ref   1.863
_refine_ls_restrained_S_all      1.865
_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
Cl1 Cl 0.76682(13) 0.48045(8) 0.53980(9) 0.0439(6) Uani 1 1 d . . .
Cl2 Cl 0.63045(14) 0.49878(9) 0.46285(11) 0.0520(7) Uani 1 1 d . . .
Cl3 Cl 0.77411(15) 0.53533(9) 0.43904(10) 0.0497(6) Uani 1 1 d . . .
Cl4 Cl 0.70547(15) 0.52008(10) 0.67462(14) 0.0647(8) Uani 1 1 d . B .
Cl5 Cl 0.77561(14) 0.55418(10) 0.28741(13) 0.0630(8) Uani 1 1 d . . .
Cl6 Cl 0.6508(10) 0.5821(5) 0.9243(8) 0.037(4) Uani 0.290(13) 1 d P A 2
Cl7 Cl 0.6810(2) 0.83630(15) 0.56725(17) 0.0993(13) Uani 1 1 d . . .
Cl8 Cl 0.9278(2) 0.56479(13) 0.2582(3) 0.1177(17) Uani 1 1 d . . .
Cl9 Cl 0.7202(3) 0.90480(14) 0.65149(16) 0.1141(17) Uani 1 1 d . . .
Cl10 Cl 0.8824(2) 0.60752(18) 0.36065(14) 0.1120(17) Uani 1 1 d . . .
S2 S 0.73553(12) 0.81677(8) 0.91516(8) 0.0364(6) Uani 1 1 d . . .
S1 S 0.74155(12) 0.65217(8) 0.58019(9) 0.0371(6) Uani 1 1 d . . .
Cl11 Cl 0.8196(3) 0.88756(17) 0.5651(2) 0.1289(17) Uani 1 1 d . . .
O4B O 0.5990(3) 0.66138(19) 0.7727(2) 0.0299(13) Uani 1 1 d . . .
O1B O 0.6863(3) 0.7229(2) 0.8531(2) 0.0331(13) Uani 1 1 d . . .
H7 H 0.6893 0.7002 0.8314 0.050 Uiso 1 1 calc R . .
O2B O 0.7690(3) 0.7862(2) 0.7950(2) 0.0307(13) Uani 1 1 d . . .
H8 H 0.7876 0.7723 0.7690 0.046 Uiso 1 1 calc R . .
O3A O 0.8493(3) 0.72705(19) 0.7323(2) 0.0277(12) Uani 1 1 d . . .
H9 H 0.8933 0.7226 0.7235 0.042 Uiso 1 1 calc R . .
O3B O 0.6276(3) 0.75557(19) 0.7557(2) 0.0266(12) Uani 1 1 d . . .
H10 H 0.5841 0.7574 0.7661 0.040 Uiso 1 1 calc R . .
N6 N 0.4431(4) 0.8529(2) 0.6116(2) 0.0275(15) Uani 1 1 d . . .
O2A O 0.7074(3) 0.6970(2) 0.6931(2) 0.0340(13) Uani 1 1 d . . .
H11 H 0.6896 0.7143 0.7166 0.051 Uiso 1 1 calc R . .
O4A O 0.8871(3) 0.81862(19) 0.7043(2) 0.0294(12) Uani 1 1 d . . .
O1A O 0.7974(3) 0.7514(2) 0.6307(2) 0.0335(13) Uani 1 1 d . . .
H12 H 0.7961 0.7762 0.6489 0.050 Uiso 1 1 calc R . .
Cl12 Cl 0.6009(2) 0.59049(14) 0.6932(2) 0.0400(11) Uani 0.50 1 d P B 1
Cl13 Cl 0.5825(5) 0.5414(2) 0.5868(3) 0.0556(18) Uani 0.50 1 d P B 1
C108 C 0.5116(4) 0.7561(3) 0.6600(3) 0.0226(16) Uani 1 1 d . . .
H19 H 0.5388 0.7650 0.6299 0.027 Uiso 1 1 calc R . .
Cl14 Cl 0.7960(4) 0.6186(4) 0.8901(4) 0.181(7) Uani 0.710(13) 1 d P A 1
O5A O 1.0191(5) 0.6585(3) 0.6224(3) 0.035(3) Uani 0.81(2) 1 d PDU C 1
H254 H 0.935(7) 0.678(11) 0.648(15) 0.029(11) Uiso 0.105(19) 1 d PDU D 2
H84 H 0.973(11) 0.642(12) 0.617(19) 0.031(8) Uiso 0.105(19) 1 d PDU D 2
O5B O 0.4584(5) 0.8037(2) 0.8774(3) 0.041(3) Uani 0.91(3) 1 d PDU E 1
H256 H 0.481(4) 0.791(3) 0.912(2) 0.041(8) Uiso 0.91(3) 1 d PDU E 1
H85 H 0.49(3) 0.832(5) 0.850(14) 0.041(8) Uiso 0.18(2) 1 d PDU F 2
C109 C 0.3766(4) 0.8495(3) 0.7516(3) 0.0241(17) Uani 1 1 d . . .
N7 N 1.0627(4) 0.8566(2) 0.7291(3) 0.0329(16) Uani 1 1 d . . .
N8 N 0.4344(4) 0.6177(2) 0.7486(3) 0.0361(17) Uani 1 1 d . . .
C110 C 0.3876(4) 0.7119(3) 0.7920(3) 0.0212(15) Uani 1 1 d . . .
C111 C 0.4112(4) 0.7707(3) 0.7221(3) 0.0191(15) Uani 1 1 d . . .
C89 C 0.4137(4) 0.8158(3) 0.6325(3) 0.0237(16) Uani 1 1 d . . .
C112 C 0.3592(4) 0.8008(3) 0.7452(3) 0.0226(16) Uani 1 1 d . . .
C172 C 0.8453(5) 0.7144(3) 0.5460(3) 0.0329(19) Uani 1 1 d U . .
C90 C 0.4116(4) 0.6396(3) 0.6517(3) 0.0295(18) Uani 1 1 d . . .
H20 H 0.4140 0.6628 0.6237 0.035 Uiso 1 1 calc R . .
C113 C 0.6089(4) 0.8655(3) 0.7769(3) 0.0260(17) Uani 1 1 d . . .
C114 C 0.2936(4) 0.7349(3) 0.8568(3) 0.0268(17) Uani 1 1 d . . .
C173 C 1.2068(4) 0.6534(3) 0.6866(4) 0.035(2) Uani 1 1 d . . .
C91 C 0.3433(4) 0.7981(3) 0.6115(3) 0.0264(17) Uani 1 1 d . . .
H21 H 0.3254 0.7700 0.6258 0.032 Uiso 1 1 calc R . .
C92 C 0.4014(5) 0.8763(3) 0.5696(3) 0.0302(18) Uani 1 1 d . . .
C115 C 0.2677(4) 0.8082(3) 0.8168(3) 0.0286(18) Uani 1 1 d . . .
C174 C 0.9560(4) 0.7725(3) 0.8045(3) 0.0292(18) Uani 1 1 d . . .
H22 H 0.9237 0.7950 0.8182 0.035 Uiso 1 1 calc R . .
C116 C 0.6467(4) 0.7985(3) 0.7324(3) 0.0244(16) Uani 1 1 d . . .
H1 H 0.6594 0.7944 0.6930 0.029 Uiso 1 1 calc R . .
C175 C 1.0002(4) 0.7859(3) 0.7569(3) 0.0222(16) Uani 1 1 d . . .
C117 C 0.4331(4) 0.6886(2) 0.8383(3) 0.0211(15) Uani 1 1 d . . .
C118 C 0.5148(4) 0.6856(3) 0.8359(3) 0.0248(16) Uani 1 1 d . . .
C77 C 1.0443(4) 0.8310(3) 0.7728(3) 0.0279(17) Uani 1 1 d . . .
C176 C 1.0636(4) 0.7070(3) 0.7722(3) 0.0242(17) Uani 1 1 d . . .
C119 C 0.5203(4) 0.7130(3) 0.6782(3) 0.0247(17) Uani 1 1 d . . .
H23 H 0.5528 0.6931 0.6604 0.030 Uiso 1 1 calc R . .
C120 C 0.5655(4) 0.8981(3) 0.7967(3) 0.0288(18) Uani 1 1 d . . .
C177 C 0.9657(4) 0.6512(3) 0.7825(3) 0.0260(17) Uani 1 1 d . . .
C121 C 0.4852(4) 0.8994(3) 0.7755(3) 0.0251(16) Uani 1 1 d . . .
C178 C 0.9599(4) 0.7316(3) 0.8278(3) 0.0262(17) Uani 1 1 d . . .
H24 H 0.9290 0.7261 0.8569 0.031 Uiso 1 1 calc R . .
C122 C 0.3223(4) 0.7360(3) 0.8026(3) 0.0198(15) Uani 1 1 d . . .
C123 C 0.4542(4) 0.8636(3) 0.7417(3) 0.0235(16) Uani 1 1 d . . .
C72 C 1.0555(5) 0.6740(3) 0.8677(3) 0.0311(18) Uiso 1 1 d . . .
C93 C 0.4407(4) 0.6472(3) 0.7070(3) 0.0262(17) Uani 1 1 d . . .
C179 C 0.8879(4) 0.6498(3) 0.7645(3) 0.0243(16) Uani 1 1 d . . .
C180 C 1.1143(4) 0.6717(3) 0.7547(3) 0.0235(16) Uani 1 1 d U . .
C124 C 0.3396(5) 0.8533(3) 0.9748(4) 0.042(2) Uani 1 1 d . . .
C181 C 1.0540(5) 0.7767(3) 0.6456(3) 0.0313(19) Uani 1 1 d . . .
C125 C 0.3352(5) 0.7115(3) 0.9007(3) 0.0327(19) Uani 1 1 d . . .
C126 C 0.3483(5) 0.9098(3) 0.8801(4) 0.036(2) Uani 1 1 d . . .
C127 C 0.5635(4) 0.6910(3) 0.8847(3) 0.0318(19) Uani 1 1 d . . .
C182 C 1.1682(4) 0.6868(3) 0.7202(3) 0.0302(19) Uani 1 1 d . . .
C128 C 0.5338(5) 0.6982(3) 0.9376(3) 0.034(2) Uani 1 1 d . . .
C129 C 0.5738(5) 0.9102(3) 0.8553(3) 0.0316(19) Uani 1 1 d . . .
C130 C 0.5045(5) 0.9286(3) 0.8680(3) 0.0326(19) Uani 1 1 d . . .
C131 C 0.5393(4) 0.6794(3) 0.7784(3) 0.0258(17) Uani 1 1 d . . .
C132 C 0.6220(5) 0.8821(3) 0.8935(3) 0.0326(19) Uani 1 1 d . . .
C183 C 0.9788(4) 0.5747(3) 0.7351(3) 0.0312(18) Uani 1 1 d . . .
C133 C 0.2598(4) 0.7792(3) 0.8648(3) 0.0293(18) Uani 1 1 d . . .
C134 C 0.4480(5) 0.9231(3) 0.8184(3) 0.0322(18) Uani 1 1 d . . .
C135 C 0.2858(4) 0.8469(3) 0.9260(3) 0.0329(19) Uani 1 1 d . . .
C136 C 0.6378(4) 0.7472(3) 0.9424(3) 0.034(2) Uani 1 1 d . . .
C184 C 0.7566(4) 0.6642(3) 0.7218(3) 0.0294(18) Uani 1 1 d . . .
H2 H 0.7262 0.6461 0.7469 0.035 Uiso 1 1 calc R . .
C185 C 0.8254(4) 0.6870(3) 0.7608(3) 0.0254(17) Uani 1 1 d . . .
H3 H 0.8111 0.6950 0.7989 0.030 Uiso 1 1 calc R . .
C186 C 0.7963(4) 0.6297(3) 0.6880(3) 0.0280(17) Uani 1 1 d . . .
C187 C 1.0948(4) 0.7562(3) 0.6945(3) 0.0261(17) Uani 1 1 d . . .
C188 C 0.9718(5) 0.7839(3) 0.6463(3) 0.0303(18) Uani 1 1 d . . .
C189 C 1.0143(4) 0.6138(3) 0.7638(3) 0.0286(18) Uani 1 1 d . . .
C137 C 0.5592(5) 0.8070(3) 1.0090(3) 0.0343(19) Uani 1 1 d U . .
C138 C 0.6585(5) 0.7923(3) 0.9471(3) 0.0322(19) Uani 1 1 d U . .
C190 C 1.1583(4) 0.7285(3) 0.6900(3) 0.0294(18) Uani 1 1 d . . .
C191 C 1.0931(4) 0.6232(3) 0.7553(3) 0.0310(19) Uani 1 1 d . . .
C139 C 0.4902(6) 0.8310(4) 1.0199(3) 0.047(3) Uani 1 1 d . . .
C140 C 0.5428(5) 0.7592(3) 1.0081(3) 0.0333(19) Uani 1 1 d U . .
C192 C 1.2169(4) 0.6763(3) 0.6347(4) 0.038(2) Uani 1 1 d . . .
C141 C 0.5275(5) 0.8948(3) 0.9611(3) 0.037(2) Uani 1 1 d . . .
C142 C 0.6098(5) 0.8262(3) 0.9730(3) 0.0328(19) Uani 1 1 d U . .
C78 C 1.1226(5) 0.9122(3) 0.7949(4) 0.041(2) Uani 1 1 d . . .
H25 H 1.1497 0.9405 0.8015 0.050 Uiso 1 1 calc R . .
C193 C 1.2082(5) 0.6511(4) 0.5830(4) 0.045(2) Uani 1 1 d . . .
C194 C 0.9226(5) 0.7736(3) 0.5967(3) 0.0321(19) Uani 1 1 d . . .
C103 C 0.4368(6) 0.9205(3) 0.5503(4) 0.044(2) Uani 1 1 d . . .
C143 C 0.4206(5) 0.7202(3) 0.9810(3) 0.0340(19) Uani 1 1 d . . .
C195 C 1.1868(5) 0.6074(3) 0.6878(4) 0.040(2) Uani 1 1 d . . .
C196 C 1.0173(5) 0.5464(3) 0.6986(4) 0.036(2) Uani 1 1 d . . .
C94 C 0.3789(5) 0.5969(3) 0.6386(4) 0.039(2) Uani 1 1 d . . .
H26 H 0.3611 0.5892 0.6006 0.047 Uiso 1 1 calc R . .
C144 C 0.2921(5) 0.8759(3) 0.8779(3) 0.035(2) Uani 1 1 d . . .
C79 C 1.1014(5) 0.8961(3) 0.7397(4) 0.036(2) Uani 1 1 d . . .
C197 C 1.0824(4) 0.7703(3) 0.5944(3) 0.0317(19) Uani 1 1 d . . .
C145 C 0.4326(5) 0.7982(3) 1.0227(3) 0.039(2) Uani 1 1 d . . .
C198 C 0.9560(5) 0.7609(3) 0.5473(3) 0.038(2) Uani 1 1 d . . .
C146 C 0.4805(5) 0.9229(3) 0.9208(3) 0.037(2) Uani 1 1 d . . .
C147 C 0.6773(4) 0.8539(3) 0.8685(3) 0.0280(17) Uani 1 1 d . . .
C148 C 0.4018(5) 0.9152(3) 0.9271(4) 0.043(2) Uani 1 1 d . . .
C199 C 1.1293(4) 0.5917(3) 0.7219(4) 0.037(2) Uani 1 1 d . . .
C149 C 0.6486(4) 0.7096(3) 0.8977(3) 0.0324(19) Uani 1 1 d . . .
H4 H 0.6791 0.6841 0.9177 0.039 Uiso 1 1 calc R . .
C80 C 1.1032(5) 0.8859(3) 0.8396(4) 0.041(2) Uani 1 1 d . . .
H27 H 1.1159 0.8963 0.8774 0.049 Uiso 1 1 calc R . .
C150 C 0.3137(5) 0.7740(3) 0.9658(3) 0.040(2) Uani 1 1 d . . .
C200 C 0.8377(5) 0.7581(3) 0.5861(3) 0.036(2) Uani 1 1 d . . .
H5 H 0.8102 0.7826 0.5620 0.043 Uiso 1 1 calc R . .
C201 C 1.1197(6) 0.6366(4) 0.5029(4) 0.055(3) Uani 1 1 d . . .
C202 C 0.9193(6) 0.6438(3) 0.4911(3) 0.042(2) Uani 1 1 d . . .
C203 C 1.0497(6) 0.6471(4) 0.4785(3) 0.048(3) Uani 1 1 d . . .
C204 C 1.1326(6) 0.5936(4) 0.5348(4) 0.050(3) Uani 1 1 d . . .
C205 C 1.0729(6) 0.5640(4) 0.5389(4) 0.048(3) Uani 1 1 d . . .
C81 C 1.1224(6) 0.9223(4) 0.6879(5) 0.054(3) Uani 1 1 d . . .
C86 C 0.7180(5) 0.5206(3) 0.4933(4) 0.040(2) Uani 1 1 d . . .
H13 H 0.7087 0.5494 0.5149 0.048 Uiso 1 1 calc R . .
C206 C 1.0670(5) 0.5396(3) 0.5907(5) 0.050(3) Uani 1 1 d . . .
C207 C 0.9970(6) 0.5765(4) 0.5140(4) 0.047(2) Uani 1 1 d . . .
C208 C 0.9872(5) 0.5362(3) 0.5969(4) 0.042(2) Uani 1 1 d . . .
C95 C 0.3997(6) 0.5763(3) 0.7360(4) 0.046(2) Uani 1 1 d . . .
Cl15 Cl 0.7065(9) 0.5484(5) 0.8247(3) 0.229(11) Uani 0.710(13) 1 d P A 1
C209 C 1.0659(6) 0.7296(4) 0.5085(3) 0.049(3) Uani 1 1 d . . .
C210 C 1.1674(5) 0.6723(4) 0.5336(4) 0.050(3) Uani 1 1 d . . .
C73 C 1.1477(6) 0.6814(4) 0.9441(4) 0.051(2) Uiso 1 1 d . . .
H231 H 1.1784 0.7020 0.9682 0.17(7) Uiso 1 1 calc R G 1
C211 C 1.0215(6) 0.6944(4) 0.4794(3) 0.050(3) Uani 1 1 d . . .
C212 C 0.9436(6) 0.5617(3) 0.5508(4) 0.040(2) Uani 1 1 d . . .
C96 C 0.3724(6) 0.5657(3) 0.6811(4) 0.048(2) Uani 1 1 d . . .
H28 H 0.3489 0.5366 0.6726 0.058 Uiso 1 1 calc R . .
C151 C 0.3992(6) 0.8866(4) 0.9748(4) 0.047(3) Uani 1 1 d . . .
C213 C 1.1783(5) 0.5811(3) 0.6357(4) 0.040(2) Uani 1 1 d . . .
C214 C 1.1411(6) 0.7162(4) 0.5359(4) 0.049(3) Uani 1 1 d . . .
C215 C 0.9863(6) 0.6165(4) 0.4852(4) 0.045(2) Uani 1 1 d . . .
C216 C 0.9628(5) 0.5371(3) 0.6493(4) 0.036(2) Uani 1 1 d . . .
C152 C 0.3569(5) 0.8085(4) 0.9997(3) 0.045(2) Uani 1 1 d . . .
C217 C 1.0915(5) 0.5531(3) 0.6935(4) 0.040(2) Uani 1 1 d . . .
C97 C 0.3064(7) 0.5461(6) 0.7996(8) 0.121(7) Uani 1 1 d D . .
H32 H 0.2736 0.5364 0.7657 0.181 Uiso 1 1 calc R . .
H33 H 0.2930 0.5778 0.8097 0.181 Uiso 1 1 calc R . .
H34 H 0.2995 0.5251 0.8308 0.181 Uiso 1 1 calc R . .
C104 C 0.5186(9) 0.9144(7) 0.5463(13) 0.208(16) Uani 1 1 d . . .
H35 H 0.5397 0.9433 0.5334 0.312 Uiso 1 1 calc R . .
H36 H 0.5255 0.8895 0.5194 0.312 Uiso 1 1 calc R . .
H37 H 0.5448 0.9062 0.5835 0.312 Uiso 1 1 calc R . .
C98 C 0.4071(13) 0.4947(5) 0.7722(6) 0.118(7) Uani 1 1 d . . .
H38 H 0.3727 0.4860 0.7386 0.177 Uiso 1 1 calc R . .
H39 H 0.3981 0.4744 0.8037 0.177 Uiso 1 1 calc R . .
H40 H 0.4598 0.4914 0.7645 0.177 Uiso 1 1 calc R . .
C87 C 0.6119(7) 0.5394(5) 0.6604(5) 0.079(4) Uani 1 1 d . . .
H14 H 0.5789 0.5162 0.6768 0.095 Uiso 0.50 1 calc PR B 1
H15 H 0.5918 0.5103 0.6413 0.095 Uiso 0.50 1 calc PR B 2
C105 C 0.3950(11) 0.9369(6) 0.4953(7) 0.114(6) Uani 1 1 d U . .
H41 H 0.3412 0.9415 0.4996 0.172 Uiso 1 1 calc R . .
H42 H 0.3996 0.9136 0.4660 0.172 Uiso 1 1 calc R . .
H43 H 0.4169 0.9663 0.4844 0.172 Uiso 1 1 calc R . .
C106 C 0.4340(19) 0.9568(6) 0.5962(7) 0.212(17) Uani 1 1 d . . .
H44 H 0.3809 0.9629 0.6015 0.318 Uiso 1 1 calc R . .
H45 H 0.4578 0.9855 0.5851 0.318 Uiso 1 1 calc R . .
H46 H 0.4614 0.9453 0.6315 0.318 Uiso 1 1 calc R . .
C82 C 1.0538(12) 0.9369(7) 0.6540(8) 0.127(6) Uani 1 1 d U . .
H47 H 1.0245 0.9571 0.6763 0.191 Uiso 1 1 calc R . .
H48 H 1.0232 0.9096 0.6417 0.191 Uiso 1 1 calc R . .
H49 H 1.0668 0.9538 0.6209 0.191 Uiso 1 1 calc R . .
C83 C 1.161(2) 0.9665(7) 0.7019(10) 0.26(2) Uani 1 1 d . . .
H50 H 1.2098 0.9605 0.7253 0.384 Uiso 1 1 calc R . .
H51 H 1.1294 0.9862 0.7228 0.384 Uiso 1 1 calc R . .
H52 H 1.1711 0.9822 0.6671 0.384 Uiso 1 1 calc R . .
C252 C 0.7640(10) 0.8692(5) 0.6188(8) 0.126(8) Uani 1 1 d . . .
H16 H 0.7929 0.8468 0.6452 0.151 Uiso 1 1 calc R . .
Cl16 Cl 0.5997(8) 0.5729(11) 0.6014(6) 0.280(15) Uani 0.50 1 d P B 2
Cl17 Cl 0.5496(8) 0.5427(5) 0.7016(10) 0.224(9) Uani 0.50 1 d P B 2
C153 C 0.4239(4) 0.7266(3) 0.7441(3) 0.0215(16) Uani 1 1 d . . .
C154 C 0.5046(4) 0.8316(3) 0.7182(3) 0.0217(16) Uani 1 1 d . . .
C155 C 0.4811(4) 0.6939(3) 0.7261(3) 0.0237(16) Uani 1 1 d . . .
C156 C 0.4626(4) 0.7925(3) 0.6826(3) 0.0198(15) Uani 1 1 d . . .
C157 C 0.3072(4) 0.7809(3) 0.7775(3) 0.0221(16) Uani 1 1 d . . .
C218 C 1.0086(4) 0.6927(3) 0.8126(3) 0.0266(17) Uani 1 1 d . H .
C219 C 1.0553(4) 0.7486(3) 0.7442(3) 0.0222(16) Uani 1 1 d . . .
C158 C 0.2840(4) 0.8541(3) 0.8224(3) 0.0278(18) Uani 1 1 d . . .
C159 C 0.5813(4) 0.8332(3) 0.7343(3) 0.0253(17) Uani 1 1 d . . .
C160 C 0.7156(4) 0.8194(3) 0.7716(3) 0.0269(17) Uani 1 1 d . . .
H6 H 0.7427 0.8412 0.7484 0.032 Uiso 1 1 calc R . .
C99 C 0.3290(5) 0.8618(3) 0.5479(3) 0.0324(19) Uani 1 1 d . . .
H29 H 0.3002 0.8788 0.5188 0.039 Uiso 1 1 calc R . .
C220 C 0.8584(4) 0.6136(3) 0.7260(3) 0.0265(17) Uani 1 1 d . . .
C161 C 0.3375(5) 0.8753(3) 0.7885(3) 0.0313(19) Uani 1 1 d . . .
C221 C 0.9458(4) 0.7978(3) 0.7014(3) 0.0275(17) Uani 1 1 d . . .
C222 C 0.9011(4) 0.5768(3) 0.7127(3) 0.0311(18) Uani 1 1 d . . .
C84 C 1.0650(4) 0.8443(3) 0.8286(3) 0.0304(18) Uani 1 1 d . . .
H30 H 1.0532 0.8251 0.8587 0.036 Uiso 1 1 calc R . .
C162 C 0.6750(4) 0.8480(3) 0.8111(3) 0.0278(17) Uani 1 1 d . . .
C100 C 0.2996(5) 0.8221(3) 0.5693(3) 0.0293(18) Uani 1 1 d . . .
H31 H 0.2501 0.8116 0.5553 0.035 Uiso 1 1 calc R . .
C163 C 0.4054(4) 0.6883(3) 0.8911(3) 0.0268(17) Uani 1 1 d . . .
C223 C 0.7960(4) 0.6183(3) 0.6319(3) 0.0317(19) Uani 1 1 d . . .
C224 C 0.8494(5) 0.5849(3) 0.6143(3) 0.0314(19) Uani 1 1 d . . .
C164 C 0.3745(5) 0.9124(3) 0.8242(3) 0.0305(18) Uani 1 1 d . . .
C165 C 0.4559(5) 0.6936(3) 0.9410(3) 0.0312(18) Uani 1 1 d . . .
C225 C 0.9412(6) 0.6925(3) 0.4851(3) 0.042(2) Uani 1 1 d U . .
C166 C 0.5754(5) 0.7306(3) 0.9704(3) 0.036(2) Uani 1 1 d . . .
C226 C 0.8923(5) 0.5589(3) 0.6578(4) 0.0332(19) Uani 1 1 d . . .
C167 C 0.3458(5) 0.7318(3) 0.9560(3) 0.035(2) Uani 1 1 d . . .
C227 C 1.1887(5) 0.7217(3) 0.6369(3) 0.037(2) Uani 1 1 d . . .
C168 C 0.5944(5) 0.8717(3) 0.9481(3) 0.0319(18) Uani 1 1 d U . .
C228 C 1.0316(6) 0.7604(3) 0.5430(3) 0.039(2) Uani 1 1 d . . .
C169 C 0.2689(5) 0.8001(3) 0.9194(3) 0.039(2) Uani 1 1 d . . .
C170 C 0.4758(6) 0.8742(3) 0.9970(3) 0.044(2) Uani 1 1 d . . .
C171 C 0.4636(5) 0.7526(4) 1.0142(3) 0.040(2) Uani 1 1 d . . .
C229 C 0.8691(5) 0.6326(3) 0.5277(3) 0.040(2) Uani 1 1 d . . .
C230 C 0.8218(5) 0.6695(3) 0.5477(3) 0.034(2) Uani 1 1 d . . .
C74 C 1.1128(5) 0.6981(3) 0.8956(4) 0.044(2) Uiso 1 1 d . H .
H61 H 1.1284 0.7267 0.8810 0.052 Uiso 1 1 calc R . .
C231 C 1.1497(5) 0.7431(4) 0.5894(4) 0.042(2) Uani 1 1 d . . .
C232 C 0.8803(5) 0.5887(3) 0.5587(3) 0.036(2) Uani 1 1 d . . .
C233 C 0.9079(5) 0.7251(3) 0.5170(3) 0.040(2) Uani 1 1 d . . .
C234 C 1.1182(5) 0.5487(3) 0.6385(4) 0.046(2) Uani 1 1 d . . .
C101 C 0.4414(7) 0.5596(4) 0.8385(4) 0.057(3) Uani 1 1 d . . .
H53 H 0.4297 0.5919 0.8473 0.086 Uiso 1 1 calc R . .
H54 H 0.4948 0.5573 0.8319 0.086 Uiso 1 1 calc R . .
H55 H 0.4324 0.5397 0.8703 0.086 Uiso 1 1 calc R . .
C235 C 1.1870(5) 0.6027(4) 0.5845(5) 0.055(3) Uani 1 1 d . . .
C75 C 1.1424(8) 0.6409(4) 0.9594(5) 0.031(3) Uiso 0.663(8) 1 d P H 1
H62 H 1.1733 0.6295 0.9918 0.037 Uiso 0.663(8) 1 calc PR H 1
C102 C 0.3924(8) 0.5448(3) 0.7877(5) 0.067(4) Uani 1 1 d . . .
C85 C 1.1708(7) 0.8916(5) 0.6574(5) 0.073(4) Uani 1 1 d . . .
H56 H 1.2187 0.8855 0.6813 0.109 Uiso 1 1 calc R . .
H57 H 1.1815 0.9068 0.6225 0.109 Uiso 1 1 calc R . .
H58 H 1.1442 0.8623 0.6483 0.109 Uiso 1 1 calc R . .
C88 C 0.8596(7) 0.5907(4) 0.2893(5) 0.063(3) Uani 1 1 d . . .
H18 H 0.8444 0.6193 0.2672 0.075 Uiso 1 1 calc R . .
C76 C 1.0920(8) 0.6132(5) 0.9293(6) 0.041(3) Uiso 0.663(8) 1 d P H 1
C237 C 1.1653(10) 0.5341(6) 0.9707(7) 0.061(4) Uiso 0.663(8) 1 d P H 1
H64 H 1.2093 0.5546 0.9701 0.092 Uiso 0.663(8) 1 calc PR H 1
H65 H 1.1745 0.5049 0.9517 0.092 Uiso 0.663(8) 1 calc PR H 1
H66 H 1.1572 0.5278 1.0098 0.092 Uiso 0.663(8) 1 calc PR H 1
C64 C 0.713(3) 0.5979(9) 0.8628(10) 0.153(17) Uani 0.710(13) 1 d P A 1
H253 H 0.6849 0.6228 0.8398 0.184 Uiso 0.710(13) 1 calc PR A 1
O6B O 0.498(3) 0.8004(13) 0.8574(17) 0.042(7) Uani 0.18(2) 1 d PDU F 2
O6A O 0.983(3) 0.6679(19) 0.641(3) 0.030(7) Uani 0.105(19) 1 d PDU D 2
O17 O 0.2392(8) 0.5871(5) 0.8817(6) 0.030(4) Uiso 0.337(8) 1 d PDU H 2
H246 H 0.240(5) 0.6193(7) 0.887(3) 0.031(9) Uiso 0.337(8) 1 d PDU H 2
C241 C 1.1048(18) 0.5347(10) 0.8855(13) 0.121(9) Uiso 0.663(8) 1 d P H 1
H242 H 1.1572 0.5413 0.8788 0.182 Uiso 0.663(8) 1 calc PR H 1
H243 H 1.0699 0.5450 0.8529 0.182 Uiso 0.663(8) 1 calc PR H 1
H244 H 1.0987 0.5013 0.8910 0.182 Uiso 0.663(8) 1 calc PR H 1
C244 C 1.0875(13) 0.5601(7) 0.9369(9) 0.081(6) Uiso 0.663(8) 1 d P H 1
C245 C 0.972(2) 0.5987(12) 0.9761(15) 0.069(10) Uiso 0.337(8) 1 d PD H 2
N9 N 1.0485(7) 0.6296(4) 0.8832(5) 0.042(3) Uiso 0.663(8) 1 d P H 1
N10 N 1.0043(11) 0.6476(6) 0.8957(8) 0.026(4) Uiso 0.337(8) 1 d P H 2
C242 C 1.0269(19) 0.6301(12) 0.9486(15) 0.067(9) Uiso 0.337(8) 1 d PD H 2
C243 C 1.100(2) 0.6440(11) 0.9726(14) 0.055(8) Uiso 0.337(8) 1 d P H 2
H63 H 1.1209 0.6303 1.0072 0.065 Uiso 0.337(8) 1 calc PR H 2
C248 C 0.989(2) 0.5895(13) 1.0252(16) 0.072(10) Uiso 0.337(8) 1 d P H 2
H70 H 0.9955 0.6183 1.0471 0.108 Uiso 0.337(8) 1 calc PR H 2
H71 H 1.0365 0.5719 1.0298 0.108 Uiso 0.337(8) 1 calc PR H 2
H72 H 0.9485 0.5709 1.0388 0.108 Uiso 0.337(8) 1 calc PR H 2
C247 C 1.0033(15) 0.5478(9) 0.9408(11) 0.101(7) Uiso 0.663(8) 1 d P H 1
H73 H 0.9983 0.5143 0.9457 0.151 Uiso 0.663(8) 1 calc PR H 1
H74 H 0.9721 0.5575 0.9061 0.151 Uiso 0.663(8) 1 calc PR H 1
H75 H 0.9860 0.5639 0.9731 0.151 Uiso 0.663(8) 1 calc PR H 1
C249 C 0.876(2) 0.6276(13) 0.9680(16) 0.073(10) Uiso 0.337(8) 1 d P H 2
H76 H 0.8610 0.6350 0.9282 0.110 Uiso 0.337(8) 1 calc PR H 2
H77 H 0.8788 0.6562 0.9903 0.110 Uiso 0.337(8) 1 calc PR H 2
H78 H 0.8385 0.6067 0.9813 0.110 Uiso 0.337(8) 1 calc PR H 2
C250 C 0.944(2) 0.5565(13) 0.9358(17) 0.073(10) Uiso 0.337(8) 1 d P H 2
H79 H 0.9220 0.5685 0.8989 0.110 Uiso 0.337(8) 1 calc PR H 2
H80 H 0.9047 0.5389 0.9526 0.110 Uiso 0.337(8) 1 calc PR H 2
H81 H 0.9867 0.5362 0.9311 0.110 Uiso 0.337(8) 1 calc PR H 2
H86 H 0.507(4) 0.799(12) 0.897(2) 0.040(8) Uiso 0.18(2) 1 d PDU F 2
O19 O 0.1352(7) 0.5119(5) 0.8443(6) 0.020(3) Uiso 0.337(8) 1 d PD H 2
H250 H 0.0960(8) 0.5326(6) 0.8509(17) 0.06(9) Uiso 0.337(8) 1 d PD H 2
H251 H 0.123(3) 0.484(2) 0.863(6) 0.08(11) Uiso 0.337(8) 1 d PD H 2
Cl18 Cl 0.7597(6) 0.5892(4) 0.8403(5) 0.056(4) Uani 0.290(13) 1 d P A 2
Cl19 Cl 0.6570(9) 0.5822(5) 0.9226(6) 0.120(5) Uani 0.710(13) 1 d P A 1
Cl20 Cl 0.6467(8) 0.5194(5) 0.8151(6) 0.086(5) Uani 0.290(13) 1 d P A 2
C251 C 0.6684(19) 0.5740(12) 0.8479(14) 0.038(8) Uani 0.290(13) 1 d PU A 2
H252 H 0.6352 0.5972 0.8256 0.045 Uiso 0.290(13) 1 calc PR A 2
H255 H 0.208(10) 0.5760(15) 0.908(6) 0.030(9) Uiso 0.337(8) 1 d PDU H 2
H257 H 1.023(5) 0.6910(9) 0.620(4) 0.029(8) Uiso 0.81(2) 1 d PDU C 1
H259 H 0.976(5) 0.654(3) 0.641(5) 0.032(8) Uiso 0.81(2) 1 d PDU C 1
H258 H 0.417(4) 0.821(3) 0.889(3) 0.049(10) Uiso 0.91(3) 1 d PDU E 1


_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
Cl1 C86 1.759(10) . ?
Cl2 C86 1.749(10) . ?
Cl3 C86 1.778(9) . ?
Cl4 C87 1.744(13) . ?
Cl5 C88 1.818(12) . ?
Cl6 C251 1.90(4) . ?
Cl7 C252 2.03(2) . ?
Cl8 C88 1.670(13) . ?
Cl9 C252 1.553(16) . ?
Cl10 C88 1.771(12) . ?
S2 C147 1.783(8) . ?
S2 C138 1.788(9) . ?
S1 C223 1.766(8) . ?
S1 C230 1.773(9) . ?
Cl11 C252 1.789(15) . ?
O4B C131 1.200(9) . ?
O1B C149 1.379(10) . ?
O1B H7 0.8400 . ?
O2B C160 1.414(9) . ?
O2B H8 0.8400 . ?
O3A C185 1.431(9) . ?
O3A H9 0.8400 . ?
O3B C116 1.414(9) . ?
O3B H10 0.8400 . ?
N6 C89 1.314(10) . ?
N6 C92 1.354(10) . ?
O2A C184 1.406(9) . ?
O2A H11 0.8400 . ?
O4A C221 1.210(9) . ?
O1A C200 1.367(10) . ?
O1A H12 0.8400 . ?
Cl12 C87 1.692(16) . ?
Cl13 C87 1.773(14) . ?
C108 C119 1.318(11) . ?
C108 C156 1.503(10) . ?
C108 H19 0.9500 . ?
Cl14 C64 1.65(4) . ?
O5A H259 0.94(2) . ?
O5A H84 0.94(2) . ?
O5A H257 0.94(2) . ?
O5A H259 0.94(2) . ?
O5B H258 0.94(2) . ?
O5B H256 0.95(2) . ?
O5B H85 1.2(4) . ?
O5B H86 0.94(2) . ?
O5B H258 0.94(2) . ?
C109 C161 1.399(11) . ?
C109 C112 1.443(11) . ?
C109 C123 1.479(10) . ?
N7 C79 1.339(11) . ?
N7 C77 1.350(10) . ?
N8 C93 1.325(10) . ?
N8 C95 1.361(11) . ?
C110 C122 1.399(10) . ?
C110 C153 1.440(10) . ?
C110 C117 1.454(10) . ?
C111 C153 1.386(10) . ?
C111 C112 1.425(10) . ?
C111 C156 1.524(10) . ?
C89 C91 1.384(11) . ?
C89 C156 1.543(9) . ?
C112 C157 1.393(10) . ?
C172 C230 1.362(13) . ?
C172 C233 1.411(13) . ?
C172 C200 1.598(12) . ?
C90 C93 1.376(11) . ?
C90 C94 1.382(13) . ?
C90 H20 0.9500 . ?
C113 C120 1.337(11) . ?
C113 C159 1.422(10) . ?
C113 C162 1.435(10) . ?
C114 C125 1.383(11) . ?
C114 C133 1.432(11) . ?
C114 C122 1.447(10) . ?
C173 C195 1.373(13) . ?
C173 C192 1.434(13) . ?
C173 C182 1.473(11) . ?
C91 C100 1.380(11) . ?
C91 H21 0.9500 . ?
C92 C99 1.388(12) . ?
C92 C103 1.518(12) . ?
C115 C158 1.358(12) . ?
C115 C133 1.439(12) . ?
C115 C157 1.465(10) . ?
C174 C178 1.303(11) . ?
C174 C175 1.508(10) . ?
C174 H22 0.9500 . ?
C116 C159 1.537(11) . ?
C116 C160 1.568(10) . ?
C116 H1 1.0000 . ?
C175 C219 1.507(10) . ?
C175 C77 1.540(11) . ?
C175 C221 1.580(10) . ?
C117 C163 1.407(10) . ?
C117 C118 1.457(10) . ?
C118 C127 1.373(10) . ?
C118 C131 1.502(11) . ?
C77 C84 1.394(11) . ?
C176 C219 1.374(11) . ?
C176 C180 1.452(11) . ?
C176 C218 1.509(10) . ?
C119 C155 1.513(10) . ?
C119 H23 0.9500 . ?
C120 C129 1.434(10) . ?
C120 C121 1.451(11) . ?
C177 C179 1.396(10) . ?
C177 C189 1.483(11) . ?
C177 C218 1.547(11) . ?
C121 C123 1.384(11) . ?
C121 C134 1.456(11) . ?
C178 C218 1.485(11) . ?
C178 H24 0.9500 . ?
C122 C157 1.440(10) . ?
C123 C154 1.443(10) . ?
C72 C74 1.338(12) . ?
C72 N9 1.344(14) . ?
C72 N10 1.41(2) . ?
C72 C218 1.567(10) . ?
C93 C155 1.567(11) . ?
C179 C220 1.445(11) . ?
C179 C185 1.537(11) . ?
C180 C182 1.404(10) . ?
C180 C191 1.449(12) . ?
C124 C135 1.425(12) . ?
C124 C151 1.427(13) . ?
C124 C152 1.441(14) . ?
C181 C197 1.390(11) . ?
C181 C187 1.425(11) . ?
C181 C188 1.473(11) . ?
C125 C167 1.437(11) . ?
C125 C163 1.454(12) . ?
C126 C148 1.389(12) . ?
C126 C144 1.393(13) . ?
C126 C164 1.467(11) . ?
C127 C128 1.441(11) . ?
C127 C149 1.594(11) . ?
C182 C190 1.403(12) . ?
C128 C166 1.375(12) . ?
C128 C165 1.399(12) . ?
C129 C130 1.405(12) . ?
C129 C132 1.423(12) . ?
C130 C146 1.390(12) . ?
C130 C134 1.463(11) . ?
C131 C155 1.579(10) . ?
C132 C147 1.454(12) . ?
C132 C168 1.479(11) . ?
C183 C222 1.417(11) . ?
C183 C196 1.425(12) . ?
C183 C189 1.427(11) . ?
C133 C169 1.429(11) . ?
C134 C164 1.361(12) . ?
C135 C169 1.387(13) . ?
C135 C144 1.437(12) . ?
C136 C138 1.354(12) . ?
C136 C166 1.442(12) . ?
C136 C149 1.548(12) . ?
C184 C186 1.509(11) . ?
C184 C185 1.584(11) . ?
C184 H2 1.0000 . ?
C185 H3 1.0000 . ?
C186 C223 1.381(11) . ?
C186 C220 1.417(10) . ?
C187 C190 1.394(11) . ?
C187 C219 1.465(10) . ?
C188 C194 1.414(11) . ?
C188 C221 1.501(11) . ?
C189 C191 1.459(11) . ?
C137 C140 1.409(12) . ?
C137 C142 1.427(12) . ?
C137 C139 1.455(13) . ?
C138 C142 1.486(12) . ?
C190 C227 1.449(11) . ?
C191 C199 1.415(12) . ?
C139 C170 1.373(14) . ?
C139 C145 1.399(14) . ?
C140 C166 1.396(12) . ?
C140 C171 1.441(12) . ?
C192 C227 1.405(13) . ?
C192 C193 1.425(13) . ?
C141 C168 1.425(13) . ?
C141 C146 1.443(13) . ?
C141 C170 1.454(13) . ?
C142 C168 1.453(12) . ?
C78 C80 1.386(13) . ?
C78 C79 1.406(13) . ?
C78 H25 0.9500 . ?
C193 C210 1.444(15) . ?
C193 C235 1.447(15) . ?
C194 C198 1.430(12) . ?
C194 C200 1.561(12) . ?
C103 C104 1.474(19) . ?
C103 C105 1.506(19) . ?
C103 C106 1.520(18) . ?
C143 C171 1.391(12) . ?
C143 C167 1.426(12) . ?
C143 C165 1.429(12) . ?
C195 C213 1.450(13) . ?
C195 C199 1.452(13) . ?
C196 C217 1.348(13) . ?
C196 C216 1.456(11) . ?
C94 C96 1.371(13) . ?
C94 H26 0.9500 . ?
C144 C158 1.458(11) . ?
C79 C81 1.532(13) . ?
C197 C231 1.445(13) . ?
C197 C228 1.461(11) . ?
C145 C152 1.418(13) . ?
C145 C171 1.449(14) . ?
C198 C228 1.356(13) . ?
C198 C233 1.471(13) . ?
C146 C148 1.437(12) . ?
C147 C162 1.378(11) . ?
C148 C151 1.412(14) . ?
C199 C217 1.427(12) . ?
C149 H4 1.0000 . ?
C80 C84 1.388(12) . ?
C80 H27 0.9500 . ?
C150 C167 1.376(13) . ?
C150 C152 1.442(13) . ?
C150 C169 1.488(13) . ?
C200 H5 1.0000 . ?
C201 C203 1.339(15) . ?
C201 C204 1.460(15) . ?
C201 C210 1.470(15) . ?
C202 C229 1.359(13) . ?
C202 C215 1.445(14) . ?
C202 C225 1.469(13) . ?
C203 C215 1.452(15) . ?
C203 C211 1.456(15) . ?
C204 C205 1.372(15) . ?
C204 C235 1.460(14) . ?
C205 C206 1.438(15) . ?
C205 C207 1.450(14) . ?
C81 C82 1.44(2) . ?
C81 C83 1.47(2) . ?
C81 C85 1.484(16) . ?
C86 H13 1.0000 . ?
C206 C234 1.395(14) . ?
C206 C208 1.441(13) . ?
C207 C215 1.344(14) . ?
C207 C212 1.431(14) . ?
C208 C216 1.375(13) . ?
C208 C212 1.465(13) . ?
C95 C96 1.376(13) . ?
C95 C102 1.550(13) . ?
Cl15 C64 1.69(3) . ?
C209 C228 1.399(13) . ?
C209 C211 1.413(14) . ?
C209 C214 1.465(15) . ?
C210 C214 1.352(15) . ?
C73 C75 1.230(15) . ?
C73 C74 1.337(13) . ?
C73 C243 1.58(4) . ?
C73 H231 0.9500 . ?
C211 C225 1.446(14) . ?
C212 C232 1.398(13) . ?
C96 H28 0.9500 . ?
C151 C170 1.441(14) . ?
C213 C235 1.396(15) . ?
C213 C234 1.426(14) . ?
C214 C231 1.488(13) . ?
C216 C226 1.434(12) . ?
C217 C234 1.455(14) . ?
C97 C102 1.583(18) . ?
C97 H32 0.9800 . ?
C97 H33 0.9800 . ?
C97 H34 0.9800 . ?
C104 H35 0.9800 . ?
C104 H36 0.9800 . ?
C104 H37 0.9800 . ?
C98 C102 1.523(18) . ?
C98 H38 0.9800 . ?
C98 H39 0.9800 . ?
C98 H40 0.9800 . ?
C87 Cl17 1.568(19) . ?
C87 Cl16 1.70(2) . ?
C87 H14 1.0000 . ?
C87 H15 1.0000 . ?
C105 H41 0.9800 . ?
C105 H42 0.9800 . ?
C105 H43 0.9800 . ?
C106 H44 0.9800 . ?
C106 H45 0.9800 . ?
C106 H46 0.9800 . ?
C82 H47 0.9800 . ?
C82 H48 0.9800 . ?
C82 H49 0.9800 . ?
C83 H50 0.9800 . ?
C83 H51 0.9800 . ?
C83 H52 0.9800 . ?
C252 H16 1.0000 . ?
C153 C155 1.485(10) . ?
C154 C159 1.368(11) . ?
C154 C156 1.548(10) . ?
C158 C161 1.455(12) . ?
C160 C162 1.500(11) . ?
C160 H6 1.0000 . ?
C99 C100 1.380(12) . ?
C99 H29 0.9500 . ?
C220 C222 1.363(12) . ?
C161 C164 1.473(11) . ?
C222 C226 1.401(12) . ?
C84 H30 0.9500 . ?
C100 H31 0.9500 . ?
C163 C165 1.410(10) . ?
C223 C224 1.446(12) . ?
C224 C226 1.425(11) . ?
C224 C232 1.499(12) . ?
C225 C233 1.388(13) . ?
C227 C231 1.399(13) . ?
C229 C232 1.469(13) . ?
C229 C230 1.469(12) . ?
C74 H61 0.9500 . ?
C101 C102 1.468(16) . ?
C101 H53 0.9800 . ?
C101 H54 0.9800 . ?
C101 H55 0.9800 . ?
C75 C76 1.341(19) . ?
C75 H62 0.9500 . ?
C85 H56 0.9800 . ?
C85 H57 0.9800 . ?
C85 H58 0.9800 . ?
C88 H18 1.0000 . ?
C76 N9 1.350(17) . ?
C76 C244 1.55(2) . ?
C237 C244 1.69(3) . ?
C237 H64 0.9800 . ?
C237 H65 0.9800 . ?
C237 H66 0.9800 . ?
C64 Cl19 1.89(4) . ?
C64 H253 1.0000 . ?
O6B H86 0.940(11) . ?
O6B H256 1.41(7) . ?
O6B H85 0.940(11) . ?
O6B H86 0.940(11) . ?
O6A H254 0.941(10) . ?
O6A H254 0.941(10) . ?
O6A H84 0.940(10) . ?
O6A H257 1.12(8) . ?
O6A H259 0.42(9) . ?
O17 H255 0.9400(11) . ?
O17 H246 0.9400(11) . ?
O17 H255 0.9400(11) . ?
C241 C244 1.49(3) . ?
C241 H242 0.9800 . ?
C241 H243 0.9800 . ?
C241 H244 0.9800 . ?
C244 C247 1.55(3) . ?
C245 C248 1.21(5) . ?
C245 C242 1.538(10) . ?
C245 C250 1.59(5) . ?
C245 C249 1.88(5) . ?
N10 C242 1.37(4) . ?
C242 C243 1.41(5) . ?
C243 H63 0.9500 . ?
C248 H70 0.9800 . ?
C248 H71 0.9800 . ?
C248 H72 0.9800 . ?
C247 H73 0.9800 . ?
C247 H74 0.9800 . ?
C247 H75 0.9800 . ?
C249 H76 0.9800 . ?
C249 H77 0.9800 . ?
C249 H78 0.9800 . ?
C250 H79 0.9800 . ?
C250 H80 0.9800 . ?
C250 H81 0.9800 . ?
O19 H250 0.9420(11) . ?
O19 H251 0.9420(11) . ?
Cl18 C251 1.71(3) . ?
Cl20 C251 1.78(4) . ?
C251 H252 1.0000 . ?

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
C147 S2 C138 95.1(4) . . ?
C223 S1 C230 93.6(4) . . ?
C149 O1B H7 109.5 . . ?
C160 O2B H8 109.5 . . ?
C185 O3A H9 109.5 . . ?
C116 O3B H10 109.5 . . ?
C89 N6 C92 118.7(7) . . ?
C184 O2A H11 109.5 . . ?
C200 O1A H12 109.5 . . ?
C119 C108 C156 126.2(6) . . ?
C119 C108 H19 116.9 . . ?
C156 C108 H19 116.9 . . ?
H259 O5A H84 41(10) . . ?
H259 O5A H257 104(3) . . ?
H84 O5A H257 125(10) . . ?
H259 O5A H259 0(10) . . ?
H84 O5A H259 41(10) . . ?
H257 O5A H259 104(3) . . ?
H258 O5B H256 102(3) . . ?
H258 O5B H85 101(10) . . ?
H256 O5B H85 127(10) . . ?
H258 O5B H86 129(10) . . ?
H256 O5B H86 41(10) . . ?
H85 O5B H86 88(10) . . ?
H258 O5B H258 0(8) . . ?
H256 O5B H258 102(3) . . ?
H85 O5B H258 101(10) . . ?
H86 O5B H258 129(10) . . ?
C161 C109 C112 117.9(7) . . ?
C161 C109 C123 119.7(7) . . ?
C112 C109 C123 116.3(6) . . ?
C79 N7 C77 119.0(7) . . ?
C93 N8 C95 118.4(7) . . ?
C122 C110 C153 117.1(6) . . ?
C122 C110 C117 119.1(6) . . ?
C153 C110 C117 118.7(6) . . ?
C153 C111 C112 119.6(6) . . ?
C153 C111 C156 122.2(6) . . ?
C112 C111 C156 116.9(6) . . ?
N6 C89 C91 122.9(7) . . ?
N6 C89 C156 115.8(6) . . ?
C91 C89 C156 121.3(7) . . ?
C157 C112 C111 117.9(7) . . ?
C157 C112 C109 119.3(6) . . ?
C111 C112 C109 119.5(7) . . ?
C230 C172 C233 118.9(8) . . ?
C230 C172 C200 133.2(8) . . ?
C233 C172 C200 104.4(7) . . ?
C93 C90 C94 117.2(8) . . ?
C93 C90 H20 121.4 . . ?
C94 C90 H20 121.4 . . ?
C120 C113 C159 123.4(7) . . ?
C120 C113 C162 120.7(7) . . ?
C159 C113 C162 111.3(7) . . ?
C125 C114 C133 121.8(7) . . ?
C125 C114 C122 118.4(7) . . ?
C133 C114 C122 107.4(7) . . ?
C195 C173 C192 121.5(8) . . ?
C195 C173 C182 118.8(8) . . ?
C192 C173 C182 106.5(8) . . ?
C100 C91 C89 118.8(8) . . ?
C100 C91 H21 120.6 . . ?
C89 C91 H21 120.6 . . ?
N6 C92 C99 121.5(8) . . ?
N6 C92 C103 115.8(7) . . ?
C99 C92 C103 122.5(7) . . ?
C158 C115 C133 121.9(7) . . ?
C158 C115 C157 118.3(7) . . ?
C133 C115 C157 107.4(7) . . ?
C178 C174 C175 123.2(7) . . ?
C178 C174 H22 118.4 . . ?
C175 C174 H22 118.4 . . ?
O3B C116 C159 110.0(6) . . ?
O3B C116 C160 107.9(5) . . ?
C159 C116 C160 105.4(6) . . ?
O3B C116 H1 111.1 . . ?
C159 C116 H1 111.1 . . ?
C160 C116 H1 111.1 . . ?
C219 C175 C174 112.2(6) . . ?
C219 C175 C77 109.3(6) . . ?
C174 C175 C77 109.0(6) . . ?
C219 C175 C221 109.3(6) . . ?
C174 C175 C221 111.6(6) . . ?
C77 C175 C221 105.2(6) . . ?
C163 C117 C110 117.6(7) . . ?
C163 C117 C118 119.4(6) . . ?
C110 C117 C118 117.3(6) . . ?
C127 C118 C117 119.1(7) . . ?
C127 C118 C131 124.6(7) . . ?
C117 C118 C131 116.2(6) . . ?
N7 C77 C84 122.0(7) . . ?
N7 C77 C175 115.7(6) . . ?
C84 C77 C175 122.3(7) . . ?
C219 C176 C180 120.3(6) . . ?
C219 C176 C218 120.7(7) . . ?
C180 C176 C218 117.6(7) . . ?
C108 C119 C155 123.0(7) . . ?
C108 C119 H23 118.5 . . ?
C155 C119 H23 118.5 . . ?
C113 C120 C129 121.3(7) . . ?
C113 C120 C121 118.4(7) . . ?
C129 C120 C121 108.4(7) . . ?
C179 C177 C189 118.3(7) . . ?
C179 C177 C218 125.3(7) . . ?
C189 C177 C218 115.6(6) . . ?
C123 C121 C120 119.3(7) . . ?
C123 C121 C134 125.4(7) . . ?
C120 C121 C134 105.9(6) . . ?
C174 C178 C218 125.6(7) . . ?
C174 C178 H24 117.2 . . ?
C218 C178 H24 117.2 . . ?
C110 C122 C157 119.2(6) . . ?
C110 C122 C114 122.6(6) . . ?
C157 C122 C114 108.9(6) . . ?
C121 C123 C154 118.8(7) . . ?
C121 C123 C109 115.0(7) . . ?
C154 C123 C109 121.2(7) . . ?
C74 C72 N9 116.6(9) . . ?
C74 C72 N10 122.5(10) . . ?
N9 C72 N10 43.1(9) . . ?
C74 C72 C218 122.2(8) . . ?
N9 C72 C218 120.2(8) . . ?
N10 C72 C218 106.1(9) . . ?
N8 C93 C90 124.3(8) . . ?
N8 C93 C155 114.3(7) . . ?
C90 C93 C155 121.4(7) . . ?
C177 C179 C220 119.0(7) . . ?
C177 C179 C185 132.4(7) . . ?
C220 C179 C185 105.4(6) . . ?
C182 C180 C191 120.0(7) . . ?
C182 C180 C176 116.2(7) . . ?
C191 C180 C176 120.2(6) . . ?
C135 C124 C151 120.6(9) . . ?
C135 C124 C152 108.0(8) . . ?
C151 C124 C152 118.9(9) . . ?
C197 C181 C187 117.6(8) . . ?
C197 C181 C188 119.5(7) . . ?
C187 C181 C188 117.0(6) . . ?
C114 C125 C167 119.8(8) . . ?
C114 C125 C163 119.5(7) . . ?
C167 C125 C163 108.3(7) . . ?
C148 C126 C144 121.6(9) . . ?
C148 C126 C164 118.0(8) . . ?
C144 C126 C164 107.7(7) . . ?
C118 C127 C128 120.1(7) . . ?
C118 C127 C149 133.3(7) . . ?
C128 C127 C149 102.6(7) . . ?
C190 C182 C180 121.0(7) . . ?
C190 C182 C173 108.5(7) . . ?
C180 C182 C173 120.7(8) . . ?
C166 C128 C165 119.8(8) . . ?
C166 C128 C127 111.6(7) . . ?
C165 C128 C127 120.3(7) . . ?
C130 C129 C132 123.4(8) . . ?
C130 C129 C120 108.1(7) . . ?
C132 C129 C120 118.1(7) . . ?
C146 C130 C129 121.4(8) . . ?
C146 C130 C134 117.8(8) . . ?
C129 C130 C134 108.5(7) . . ?
O4B C131 C118 120.8(7) . . ?
O4B C131 C155 121.7(7) . . ?
C118 C131 C155 117.3(6) . . ?
C129 C132 C147 115.9(7) . . ?
C129 C132 C168 116.3(8) . . ?
C147 C132 C168 124.1(8) . . ?
C222 C183 C196 108.0(7) . . ?
C222 C183 C189 120.0(7) . . ?
C196 C183 C189 121.9(8) . . ?
C169 C133 C114 119.7(8) . . ?
C169 C133 C115 118.0(8) . . ?
C114 C133 C115 109.2(6) . . ?
C164 C134 C121 119.0(7) . . ?
C164 C134 C130 120.8(8) . . ?
C121 C134 C130 107.2(7) . . ?
C169 C135 C124 109.5(8) . . ?
C169 C135 C144 120.7(7) . . ?
C124 C135 C144 118.0(8) . . ?
C138 C136 C166 119.6(8) . . ?
C138 C136 C149 132.5(8) . . ?
C166 C136 C149 104.7(7) . . ?
O2A C184 C186 118.9(6) . . ?
O2A C184 C185 113.3(6) . . ?
C186 C184 C185 102.4(6) . . ?
O2A C184 H2 107.2 . . ?
C186 C184 H2 107.2 . . ?
C185 C184 H2 107.2 . . ?
O3A C185 C179 109.8(6) . . ?
O3A C185 C184 107.8(6) . . ?
C179 C185 C184 103.9(6) . . ?
O3A C185 H3 111.7 . . ?
C179 C185 H3 111.7 . . ?
C184 C185 H3 111.7 . . ?
C223 C186 C220 117.1(7) . . ?
C223 C186 C184 136.9(7) . . ?
C220 C186 C184 104.4(6) . . ?
C190 C187 C181 120.6(7) . . ?
C190 C187 C219 116.5(7) . . ?
C181 C187 C219 118.8(7) . . ?
C194 C188 C181 118.1(7) . . ?
C194 C188 C221 124.6(7) . . ?
C181 C188 C221 117.1(6) . . ?
C183 C189 C191 117.1(7) . . ?
C183 C189 C177 118.8(7) . . ?
C191 C189 C177 120.4(7) . . ?
C140 C137 C142 120.9(8) . . ?
C140 C137 C139 107.0(8) . . ?
C142 C137 C139 121.7(8) . . ?
C136 C138 C142 120.2(8) . . ?
C136 C138 S2 123.8(7) . . ?
C142 C138 S2 115.5(6) . . ?
C187 C190 C182 120.2(7) . . ?
C187 C190 C227 122.2(8) . . ?
C182 C190 C227 107.2(7) . . ?
C199 C191 C180 118.6(7) . . ?
C199 C191 C189 117.7(8) . . ?
C180 C191 C189 115.8(7) . . ?
C170 C139 C145 122.1(9) . . ?
C170 C139 C137 118.6(9) . . ?
C145 C139 C137 108.7(9) . . ?
C166 C140 C137 119.2(8) . . ?
C166 C140 C171 118.1(8) . . ?
C137 C140 C171 109.2(8) . . ?
C227 C192 C193 120.4(8) . . ?
C227 C192 C173 108.3(7) . . ?
C193 C192 C173 120.1(9) . . ?
C168 C141 C146 123.0(7) . . ?
C168 C141 C170 122.5(9) . . ?
C146 C141 C170 105.6(8) . . ?
C137 C142 C168 119.8(8) . . ?
C137 C142 C138 115.7(8) . . ?
C168 C142 C138 120.9(7) . . ?
C80 C78 C79 118.7(8) . . ?
C80 C78 H25 120.6 . . ?
C79 C78 H25 120.6 . . ?
C192 C193 C210 118.9(9) . . ?
C192 C193 C235 118.1(9) . . ?
C210 C193 C235 108.8(9) . . ?
C188 C194 C198 118.1(8) . . ?
C188 C194 C200 132.9(7) . . ?
C198 C194 C200 106.1(7) . . ?
C104 C103 C105 111.5(15) . . ?
C104 C103 C92 111.4(9) . . ?
C105 C103 C92 110.5(10) . . ?
C104 C103 C106 104.4(17) . . ?
C105 C103 C106 111.0(14) . . ?
C92 C103 C106 107.9(10) . . ?
C171 C143 C167 120.0(9) . . ?
C171 C143 C165 119.2(8) . . ?
C167 C143 C165 107.7(7) . . ?
C173 C195 C213 119.2(9) . . ?
C173 C195 C199 120.9(8) . . ?
C213 C195 C199 108.1(8) . . ?
C217 C196 C183 121.2(8) . . ?
C217 C196 C216 120.8(8) . . ?
C183 C196 C216 106.3(7) . . ?
C96 C94 C90 119.2(8) . . ?
C96 C94 H26 120.4 . . ?
C90 C94 H26 120.4 . . ?
C126 C144 C135 120.2(8) . . ?
C126 C144 C158 109.2(7) . . ?
C135 C144 C158 117.9(8) . . ?
N7 C79 C78 122.0(8) . . ?
N7 C79 C81 115.8(8) . . ?
C78 C79 C81 122.1(8) . . ?
C181 C197 C231 122.3(7) . . ?
C181 C197 C228 120.9(7) . . ?
C231 C197 C228 104.8(7) . . ?
C139 C145 C152 120.0(9) . . ?
C139 C145 C171 108.4(9) . . ?
C152 C145 C171 119.5(8) . . ?
C228 C198 C194 125.1(8) . . ?
C228 C198 C233 118.3(9) . . ?
C194 C198 C233 108.3(8) . . ?
C130 C146 C148 121.4(8) . . ?
C130 C146 C141 117.3(8) . . ?
C148 C146 C141 109.4(8) . . ?
C162 C147 C132 122.5(7) . . ?
C162 C147 S2 119.6(6) . . ?
C132 C147 S2 116.5(6) . . ?
C126 C148 C151 120.1(9) . . ?
C126 C148 C146 120.5(8) . . ?
C151 C148 C146 107.5(8) . . ?
C191 C199 C217 123.4(8) . . ?
C191 C199 C195 120.8(8) . . ?
C217 C199 C195 107.4(8) . . ?
O1B C149 C136 116.8(7) . . ?
O1B C149 C127 118.6(6) . . ?
C136 C149 C127 100.2(6) . . ?
O1B C149 H4 106.8 . . ?
C136 C149 H4 106.8 . . ?
C127 C149 H4 106.8 . . ?
C78 C80 C84 119.1(9) . . ?
C78 C80 H27 120.4 . . ?
C84 C80 H27 120.4 . . ?
C167 C150 C152 120.2(9) . . ?
C167 C150 C169 121.0(7) . . ?
C152 C150 C169 105.6(8) . . ?
O1A C200 C194 119.9(6) . . ?
O1A C200 C172 116.4(7) . . ?
C194 C200 C172 100.0(7) . . ?
O1A C200 H5 106.5 . . ?
C194 C200 H5 106.5 . . ?
C172 C200 H5 106.5 . . ?
C203 C201 C204 119.8(10) . . ?
C203 C201 C210 120.5(10) . . ?
C204 C201 C210 106.9(10) . . ?
C229 C202 C215 122.9(9) . . ?
C229 C202 C225 119.4(8) . . ?
C215 C202 C225 106.3(9) . . ?
C201 C203 C215 120.2(10) . . ?
C201 C203 C211 120.3(10) . . ?
C215 C203 C211 107.2(9) . . ?
C205 C204 C235 119.5(10) . . ?
C205 C204 C201 119.5(10) . . ?
C235 C204 C201 108.5(10) . . ?
C204 C205 C206 120.2(9) . . ?
C204 C205 C207 120.1(10) . . ?
C206 C205 C207 108.3(9) . . ?
C82 C81 C83 102.6(18) . . ?
C82 C81 C85 113.4(12) . . ?
C83 C81 C85 110.2(14) . . ?
C82 C81 C79 109.1(11) . . ?
C83 C81 C79 113.4(12) . . ?
C85 C81 C79 108.2(8) . . ?
Cl2 C86 Cl1 111.7(5) . . ?
Cl2 C86 Cl3 109.2(5) . . ?
Cl1 C86 Cl3 110.0(5) . . ?
Cl2 C86 H13 108.7 . . ?
Cl1 C86 H13 108.7 . . ?
Cl3 C86 H13 108.7 . . ?
C234 C206 C205 120.3(10) . . ?
C234 C206 C208 118.5(9) . . ?
C205 C206 C208 107.2(9) . . ?
C215 C207 C212 120.5(9) . . ?
C215 C207 C205 119.4(10) . . ?
C212 C207 C205 108.9(9) . . ?
C216 C208 C206 120.8(8) . . ?
C216 C208 C212 118.7(8) . . ?
C206 C208 C212 108.9(9) . . ?
N8 C95 C96 120.1(8) . . ?
N8 C95 C102 114.6(8) . . ?
C96 C95 C102 125.3(9) . . ?
C228 C209 C211 119.3(9) . . ?
C228 C209 C214 109.9(8) . . ?
C211 C209 C214 116.8(10) . . ?
C214 C210 C193 120.3(9) . . ?
C214 C210 C201 119.6(10) . . ?
C193 C210 C201 108.2(10) . . ?
C75 C73 C74 123.7(11) . . ?
C75 C73 C243 32.7(13) . . ?
C74 C73 C243 113.8(15) . . ?
C75 C73 H231 118.2 . . ?
C74 C73 H231 118.2 . . ?
C243 C73 H231 117.7 . . ?
C209 C211 C225 118.5(9) . . ?
C209 C211 C203 120.7(10) . . ?
C225 C211 C203 108.0(9) . . ?
C232 C212 C207 121.2(9) . . ?
C232 C212 C208 122.5(8) . . ?
C207 C212 C208 106.4(8) . . ?
C94 C96 C95 120.7(8) . . ?
C94 C96 H28 119.6 . . ?
C95 C96 H28 119.6 . . ?
C148 C151 C124 119.3(9) . . ?
C148 C151 C170 108.7(8) . . ?
C124 C151 C170 119.8(10) . . ?
C235 C213 C234 119.7(9) . . ?
C235 C213 C195 120.5(9) . . ?
C234 C213 C195 107.7(8) . . ?
C210 C214 C209 122.0(9) . . ?
C210 C214 C231 121.6(9) . . ?
C209 C214 C231 103.8(9) . . ?
C207 C215 C202 118.9(9) . . ?
C207 C215 C203 121.0(10) . . ?
C202 C215 C203 109.6(9) . . ?
C208 C216 C226 120.8(8) . . ?
C208 C216 C196 119.3(8) . . ?
C226 C216 C196 108.0(7) . . ?
C145 C152 C124 119.5(9) . . ?
C145 C152 C150 119.1(9) . . ?
C124 C152 C150 108.3(8) . . ?
C196 C217 C199 118.4(8) . . ?
C196 C217 C234 119.8(8) . . ?
C199 C217 C234 108.2(9) . . ?
C102 C97 H32 109.5 . . ?
C102 C97 H33 109.5 . . ?
H32 C97 H33 109.5 . . ?
C102 C97 H34 109.5 . . ?
H32 C97 H34 109.5 . . ?
H33 C97 H34 109.5 . . ?
C103 C104 H35 109.5 . . ?
C103 C104 H36 109.5 . . ?
H35 C104 H36 109.5 . . ?
C103 C104 H37 109.5 . . ?
H35 C104 H37 109.5 . . ?
H36 C104 H37 109.5 . . ?
C102 C98 H38 109.5 . . ?
C102 C98 H39 109.5 . . ?
H38 C98 H39 109.5 . . ?
C102 C98 H40 109.5 . . ?
H38 C98 H40 109.5 . . ?
H39 C98 H40 109.5 . . ?
Cl17 C87 Cl12 61.7(8) . . ?
Cl17 C87 Cl16 117.2(11) . . ?
Cl12 C87 Cl16 83.0(12) . . ?
Cl17 C87 Cl4 128.4(11) . . ?
Cl12 C87 Cl4 110.3(8) . . ?
Cl16 C87 Cl4 111.5(9) . . ?
Cl17 C87 Cl13 118.5(12) . . ?
Cl12 C87 Cl13 113.3(8) . . ?
Cl16 C87 Cl13 33.6(11) . . ?
Cl4 C87 Cl13 111.2(8) . . ?
Cl17 C87 H14 46.0 . . ?
Cl12 C87 H14 107.2 . . ?
Cl16 C87 H14 133.2 . . ?
Cl4 C87 H14 107.2 . . ?
Cl13 C87 H14 107.2 . . ?
Cl17 C87 H15 95.6 . . ?
Cl12 C87 H15 152.7 . . ?
Cl16 C87 H15 95.6 . . ?
Cl4 C87 H15 95.6 . . ?
Cl13 C87 H15 62.0 . . ?
H14 C87 H15 54.8 . . ?
C103 C105 H41 109.5 . . ?
C103 C105 H42 109.5 . . ?
H41 C105 H42 109.5 . . ?
C103 C105 H43 109.5 . . ?
H41 C105 H43 109.5 . . ?
H42 C105 H43 109.5 . . ?
C103 C106 H44 109.5 . . ?
C103 C106 H45 109.5 . . ?
H44 C106 H45 109.5 . . ?
C103 C106 H46 109.5 . . ?
H44 C106 H46 109.5 . . ?
H45 C106 H46 109.5 . . ?
C81 C82 H47 109.5 . . ?
C81 C82 H48 109.5 . . ?
H47 C82 H48 109.5 . . ?
C81 C82 H49 109.5 . . ?
H47 C82 H49 109.5 . . ?
H48 C82 H49 109.5 . . ?
C81 C83 H50 109.5 . . ?
C81 C83 H51 109.5 . . ?
H50 C83 H51 109.5 . . ?
C81 C83 H52 109.5 . . ?
H50 C83 H52 109.5 . . ?
H51 C83 H52 109.5 . . ?
Cl9 C252 Cl11 121.0(9) . . ?
Cl9 C252 Cl7 104.1(9) . . ?
Cl11 C252 Cl7 97.2(10) . . ?
Cl9 C252 H16 111.0 . . ?
Cl11 C252 H16 111.0 . . ?
Cl7 C252 H16 111.0 . . ?
C111 C153 C110 120.3(6) . . ?
C111 C153 C155 123.8(6) . . ?
C110 C153 C155 115.5(6) . . ?
C159 C154 C123 120.7(7) . . ?
C159 C154 C156 125.0(7) . . ?
C123 C154 C156 113.6(6) . . ?
C153 C155 C119 112.4(6) . . ?
C153 C155 C93 109.0(6) . . ?
C119 C155 C93 109.2(6) . . ?
C153 C155 C131 110.0(6) . . ?
C119 C155 C131 112.3(6) . . ?
C93 C155 C131 103.5(6) . . ?
C108 C156 C111 110.3(6) . . ?
C108 C156 C89 108.7(5) . . ?
C111 C156 C89 109.7(6) . . ?
C108 C156 C154 116.5(6) . . ?
C111 C156 C154 104.1(5) . . ?
C89 C156 C154 107.3(6) . . ?
C112 C157 C122 119.9(6) . . ?
C112 C157 C115 122.2(7) . . ?
C122 C157 C115 107.2(6) . . ?
C178 C218 C176 112.9(7) . . ?
C178 C218 C177 115.5(6) . . ?
C176 C218 C177 103.5(6) . . ?
C178 C218 C72 108.6(6) . . ?
C176 C218 C72 108.2(6) . . ?
C177 C218 C72 107.8(6) . . ?
C176 C219 C187 119.5(7) . . ?
C176 C219 C175 124.0(6) . . ?
C187 C219 C175 116.2(6) . . ?
C115 C158 C161 120.0(7) . . ?
C115 C158 C144 120.5(8) . . ?
C161 C158 C144 109.0(7) . . ?
C154 C159 C113 117.9(7) . . ?
C154 C159 C116 134.2(7) . . ?
C113 C159 C116 104.7(6) . . ?
O2B C160 C162 118.2(6) . . ?
O2B C160 C116 114.2(6) . . ?
C162 C160 C116 101.0(6) . . ?
O2B C160 H6 107.6 . . ?
C162 C160 H6 107.6 . . ?
C116 C160 H6 107.6 . . ?
C100 C99 C92 119.0(7) . . ?
C100 C99 H29 120.5 . . ?
C92 C99 H29 120.5 . . ?
C222 C220 C186 121.0(7) . . ?
C222 C220 C179 122.9(7) . . ?
C186 C220 C179 111.4(7) . . ?
C109 C161 C158 122.2(7) . . ?
C109 C161 C164 122.0(8) . . ?
C158 C161 C164 104.9(7) . . ?
O4A C221 C188 122.6(7) . . ?
O4A C221 C175 120.2(7) . . ?
C188 C221 C175 117.2(6) . . ?
C220 C222 C226 120.1(7) . . ?
C220 C222 C183 119.1(7) . . ?
C226 C222 C183 109.3(7) . . ?
C80 C84 C77 119.0(8) . . ?
C80 C84 H30 120.5 . . ?
C77 C84 H30 120.5 . . ?
C147 C162 C113 116.5(7) . . ?
C147 C162 C160 137.3(7) . . ?
C113 C162 C160 104.8(6) . . ?
C99 C100 C91 118.8(7) . . ?
C99 C100 H31 120.6 . . ?
C91 C100 H31 120.6 . . ?
C117 C163 C165 120.1(7) . . ?
C117 C163 C125 122.5(7) . . ?
C165 C163 C125 106.5(7) . . ?
C186 C223 C224 120.9(7) . . ?
C186 C223 S1 119.0(6) . . ?
C224 C223 S1 119.1(6) . . ?
C226 C224 C223 116.7(7) . . ?
C226 C224 C232 117.7(7) . . ?
C223 C224 C232 122.0(7) . . ?
C134 C164 C126 121.1(7) . . ?
C134 C164 C161 118.1(7) . . ?
C126 C164 C161 108.8(7) . . ?
C128 C165 C163 119.5(7) . . ?
C128 C165 C143 120.1(8) . . ?
C163 C165 C143 109.9(7) . . ?
C233 C225 C211 120.9(9) . . ?
C233 C225 C202 117.4(8) . . ?
C211 C225 C202 108.7(9) . . ?
C128 C166 C140 122.3(8) . . ?
C128 C166 C136 110.4(7) . . ?
C140 C166 C136 120.3(8) . . ?
C222 C226 C224 118.6(7) . . ?
C222 C226 C216 107.1(7) . . ?
C224 C226 C216 121.7(8) . . ?
C150 C167 C143 121.2(8) . . ?
C150 C167 C125 120.4(8) . . ?
C143 C167 C125 107.6(7) . . ?
C231 C227 C192 121.6(8) . . ?
C231 C227 C190 116.8(8) . . ?
C192 C227 C190 109.3(8) . . ?
C141 C168 C142 116.9(8) . . ?
C141 C168 C132 118.1(8) . . ?
C142 C168 C132 118.5(7) . . ?
C198 C228 C209 123.7(9) . . ?
C198 C228 C197 116.7(7) . . ?
C209 C228 C197 110.7(8) . . ?
C135 C169 C133 121.0(8) . . ?
C135 C169 C150 108.6(7) . . ?
C133 C169 C150 117.3(8) . . ?
C139 C170 C151 119.6(9) . . ?
C139 C170 C141 120.4(9) . . ?
C151 C170 C141 108.3(8) . . ?
C143 C171 C140 120.3(8) . . ?
C143 C171 C145 119.9(8) . . ?
C140 C171 C145 106.6(8) . . ?
C202 C229 C232 118.1(8) . . ?
C202 C229 C230 118.7(9) . . ?
C232 C229 C230 120.5(8) . . ?
C172 C230 C229 119.4(8) . . ?
C172 C230 S1 123.0(7) . . ?
C229 C230 S1 117.2(7) . . ?
C73 C74 C72 119.2(9) . . ?
C73 C74 H61 120.4 . . ?
C72 C74 H61 120.4 . . ?
C227 C231 C197 120.3(7) . . ?
C227 C231 C214 117.1(9) . . ?
C197 C231 C214 110.8(8) . . ?
C212 C232 C229 118.2(8) . . ?
C212 C232 C224 117.7(7) . . ?
C229 C232 C224 117.9(7) . . ?
C225 C233 C172 122.2(9) . . ?
C225 C233 C198 119.1(9) . . ?
C172 C233 C198 110.8(7) . . ?
C206 C234 C213 120.0(10) . . ?
C206 C234 C217 120.4(9) . . ?
C213 C234 C217 108.2(8) . . ?
C102 C101 H53 109.5 . . ?
C102 C101 H54 109.5 . . ?
H53 C101 H54 109.5 . . ?
C102 C101 H55 109.5 . . ?
H53 C101 H55 109.5 . . ?
H54 C101 H55 109.5 . . ?
C213 C235 C193 120.5(9) . . ?
C213 C235 C204 120.0(9) . . ?
C193 C235 C204 107.6(10) . . ?
C73 C75 C76 118.4(12) . . ?
C73 C75 H62 120.8 . . ?
C76 C75 H62 120.8 . . ?
C101 C102 C98 112.1(12) . . ?
C101 C102 C95 113.0(9) . . ?
C98 C102 C95 109.2(10) . . ?
C101 C102 C97 109.4(12) . . ?
C98 C102 C97 105.2(12) . . ?
C95 C102 C97 107.7(11) . . ?
C81 C85 H56 109.5 . . ?
C81 C85 H57 109.5 . . ?
H56 C85 H57 109.5 . . ?
C81 C85 H58 109.5 . . ?
H56 C85 H58 109.5 . . ?
H57 C85 H58 109.5 . . ?
Cl8 C88 Cl10 117.2(7) . . ?
Cl8 C88 Cl5 111.3(7) . . ?
Cl10 C88 Cl5 105.9(6) . . ?
Cl8 C88 H18 107.3 . . ?
Cl10 C88 H18 107.3 . . ?
Cl5 C88 H18 107.3 . . ?
C75 C76 N9 120.5(13) . . ?
C75 C76 C244 124.5(14) . . ?
N9 C76 C244 114.2(13) . . ?
C244 C237 H64 109.5 . . ?
C244 C237 H65 109.5 . . ?
H64 C237 H65 109.5 . . ?
C244 C237 H66 109.5 . . ?
H64 C237 H66 109.5 . . ?
H65 C237 H66 109.5 . . ?
Cl14 C64 Cl15 121(2) . . ?
Cl14 C64 Cl19 108.2(13) . . ?
Cl15 C64 Cl19 101(2) . . ?
Cl14 C64 H253 108.5 . . ?
Cl15 C64 H253 108.5 . . ?
Cl19 C64 H253 108.5 . . ?
H86 O6B H256 24(10) . . ?
H86 O6B H85 103.8(16) . . ?
H256 O6B H85 106(10) . . ?
H86 O6B H86 0(10) . . ?
H256 O6B H86 24(10) . . ?
H85 O6B H86 103.8(16) . . ?
H254 O6A H254 0(10) . . ?
H254 O6A H84 103.8(16) . . ?
H254 O6A H84 103.8(16) . . ?
H254 O6A H257 123(10) . . ?
H254 O6A H257 123(10) . . ?
H84 O6A H257 107(10) . . ?
H254 O6A H259 89(10) . . ?
H254 O6A H259 89(10) . . ?
H84 O6A H259 39(10) . . ?
H257 O6A H259 142(10) . . ?
H255 O17 H246 103.85(16) . . ?
H255 O17 H255 0(10) . . ?
H246 O17 H255 103.85(16) . . ?
C244 C241 H242 109.5 . . ?
C244 C241 H243 109.5 . . ?
H242 C241 H243 109.5 . . ?
C244 C241 H244 109.5 . . ?
H242 C241 H244 109.5 . . ?
H243 C241 H244 109.5 . . ?
C241 C244 C76 111.6(19) . . ?
C241 C244 C247 103(2) . . ?
C76 C244 C247 107.3(17) . . ?
C241 C244 C237 86.5(17) . . ?
C76 C244 C237 116.4(16) . . ?
C247 C244 C237 127.5(18) . . ?
C248 C245 C242 117(3) . . ?
C248 C245 C250 116(3) . . ?
C242 C245 C250 111(3) . . ?
C248 C245 C249 108(3) . . ?
C242 C245 C249 108(3) . . ?
C250 C245 C249 94(3) . . ?
C72 N9 C76 119.6(11) . . ?
C242 N10 C72 120.0(19) . . ?
N10 C242 C243 115(3) . . ?
N10 C242 C245 119(3) . . ?
C243 C242 C245 126(3) . . ?
C242 C243 C73 122(3) . . ?
C242 C243 H63 118.9 . . ?
C73 C243 H63 118.9 . . ?
C245 C248 H70 109.5 . . ?
C245 C248 H71 109.5 . . ?
H70 C248 H71 109.5 . . ?
C245 C248 H72 109.5 . . ?
H70 C248 H72 109.5 . . ?
H71 C248 H72 109.5 . . ?
C244 C247 H73 109.5 . . ?
C244 C247 H74 109.5 . . ?
H73 C247 H74 109.5 . . ?
C244 C247 H75 109.5 . . ?
H73 C247 H75 109.5 . . ?
H74 C247 H75 109.5 . . ?
C245 C249 H76 109.5 . . ?
C245 C249 H77 109.5 . . ?
H76 C249 H77 109.5 . . ?
C245 C249 H78 109.5 . . ?
H76 C249 H78 109.5 . . ?
H77 C249 H78 109.5 . . ?
C245 C250 H79 109.5 . . ?
C245 C250 H80 109.5 . . ?
H79 C250 H80 109.5 . . ?
C245 C250 H81 109.5 . . ?
H79 C250 H81 109.5 . . ?
H80 C250 H81 109.5 . . ?
H250 O19 H251 104.14(16) . . ?
Cl18 C251 Cl20 110(2) . . ?
Cl18 C251 Cl6 110(2) . . ?
Cl20 C251 Cl6 118.7(18) . . ?
Cl18 C251 H252 106.0 . . ?
Cl20 C251 H252 106.0 . . ?
Cl6 C251 H252 106.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C92 N6 C89 C91 3.4(11) . . . . ?
C92 N6 C89 C156 -176.5(6) . . . . ?
C153 C111 C112 C157 -18.1(9) . . . . ?
C156 C111 C112 C157 174.5(6) . . . . ?
C153 C111 C112 C109 141.0(7) . . . . ?
C156 C111 C112 C109 -26.4(9) . . . . ?
C161 C109 C112 C157 -3.0(9) . . . . ?
C123 C109 C112 C157 149.6(6) . . . . ?
C161 C109 C112 C111 -161.8(6) . . . . ?
C123 C109 C112 C111 -9.2(9) . . . . ?
N6 C89 C91 C100 -4.6(11) . . . . ?
C156 C89 C91 C100 175.3(7) . . . . ?
C89 N6 C92 C99 -0.7(11) . . . . ?
C89 N6 C92 C103 176.1(7) . . . . ?
C178 C174 C175 C219 -6.4(10) . . . . ?
C178 C174 C175 C77 -127.6(8) . . . . ?
C178 C174 C175 C221 116.6(8) . . . . ?
C122 C110 C117 C163 5.2(10) . . . . ?
C153 C110 C117 C163 159.3(7) . . . . ?
C122 C110 C117 C118 -148.2(7) . . . . ?
C153 C110 C117 C118 6.0(10) . . . . ?
C163 C117 C118 C127 -11.5(11) . . . . ?
C110 C117 C118 C127 141.3(7) . . . . ?
C163 C117 C118 C131 171.7(7) . . . . ?
C110 C117 C118 C131 -35.5(9) . . . . ?
C79 N7 C77 C84 -0.6(11) . . . . ?
C79 N7 C77 C175 -179.6(7) . . . . ?
C219 C175 C77 N7 81.1(8) . . . . ?
C174 C175 C77 N7 -156.0(7) . . . . ?
C221 C175 C77 N7 -36.2(8) . . . . ?
C219 C175 C77 C84 -98.0(8) . . . . ?
C174 C175 C77 C84 24.9(10) . . . . ?
C221 C175 C77 C84 144.7(7) . . . . ?
C156 C108 C119 C155 -0.3(11) . . . . ?
C159 C113 C120 C129 141.4(8) . . . . ?
C162 C113 C120 C129 -12.5(12) . . . . ?
C159 C113 C120 C121 2.8(12) . . . . ?
C162 C113 C120 C121 -151.1(7) . . . . ?
C113 C120 C121 C123 8.6(11) . . . . ?
C129 C120 C121 C123 -134.9(7) . . . . ?
C113 C120 C121 C134 157.0(7) . . . . ?
C129 C120 C121 C134 13.5(9) . . . . ?
C175 C174 C178 C218 1.5(12) . . . . ?
C153 C110 C122 C157 -17.9(10) . . . . ?
C117 C110 C122 C157 136.6(7) . . . . ?
C153 C110 C122 C114 -160.9(7) . . . . ?
C117 C110 C122 C114 -6.4(11) . . . . ?
C125 C114 C122 C110 4.1(12) . . . . ?
C133 C114 C122 C110 147.1(7) . . . . ?
C125 C114 C122 C157 -142.1(7) . . . . ?
C133 C114 C122 C157 0.8(8) . . . . ?
C120 C121 C123 C154 -13.6(10) . . . . ?
C134 C121 C123 C154 -155.4(7) . . . . ?
C120 C121 C123 C109 141.7(7) . . . . ?
C134 C121 C123 C109 -0.1(11) . . . . ?
C161 C109 C123 C121 6.9(10) . . . . ?
C112 C109 C123 C121 -145.1(6) . . . . ?
C161 C109 C123 C154 161.6(7) . . . . ?
C112 C109 C123 C154 9.6(9) . . . . ?
C95 N8 C93 C90 2.7(12) . . . . ?
C95 N8 C93 C155 179.6(7) . . . . ?
C94 C90 C93 N8 -5.0(11) . . . . ?
C94 C90 C93 C155 178.3(7) . . . . ?
C189 C177 C179 C220 -3.5(10) . . . . ?
C218 C177 C179 C220 165.9(7) . . . . ?
C189 C177 C179 C185 -160.3(7) . . . . ?
C218 C177 C179 C185 9.1(12) . . . . ?
C219 C176 C180 C182 17.3(10) . . . . ?
C218 C176 C180 C182 -175.9(6) . . . . ?
C219 C176 C180 C191 -141.2(7) . . . . ?
C218 C176 C180 C191 25.6(10) . . . . ?
C133 C114 C125 C167 -0.5(12) . . . . ?
C122 C114 C125 C167 136.9(8) . . . . ?
C133 C114 C125 C163 -138.2(8) . . . . ?
C122 C114 C125 C163 -0.8(12) . . . . ?
C117 C118 C127 C128 1.7(12) . . . . ?
C131 C118 C127 C128 178.2(8) . . . . ?
C117 C118 C127 C149 -151.6(9) . . . . ?
C131 C118 C127 C149 24.9(14) . . . . ?
C191 C180 C182 C190 138.8(8) . . . . ?
C176 C180 C182 C190 -19.8(10) . . . . ?
C191 C180 C182 C173 -3.3(10) . . . . ?
C176 C180 C182 C173 -161.8(6) . . . . ?
C195 C173 C182 C190 -143.6(8) . . . . ?
C192 C173 C182 C190 -1.9(8) . . . . ?
C195 C173 C182 C180 2.6(11) . . . . ?
C192 C173 C182 C180 144.3(7) . . . . ?
C118 C127 C128 C166 -139.8(8) . . . . ?
C149 C127 C128 C166 20.6(9) . . . . ?
C118 C127 C128 C165 8.5(13) . . . . ?
C149 C127 C128 C165 168.9(8) . . . . ?
C113 C120 C129 C130 -155.0(8) . . . . ?
C121 C120 C129 C130 -12.9(9) . . . . ?
C113 C120 C129 C132 -8.8(12) . . . . ?
C121 C120 C129 C132 133.4(8) . . . . ?
C132 C129 C130 C146 4.2(12) . . . . ?
C120 C129 C130 C146 148.3(8) . . . . ?
C132 C129 C130 C134 -137.1(8) . . . . ?
C120 C129 C130 C134 7.0(9) . . . . ?
C127 C118 C131 O4B 28.9(12) . . . . ?
C117 C118 C131 O4B -154.5(7) . . . . ?
C127 C118 C131 C155 -155.5(8) . . . . ?
C117 C118 C131 C155 21.1(10) . . . . ?
C130 C129 C132 C147 160.7(7) . . . . ?
C120 C129 C132 C147 19.9(11) . . . . ?
C130 C129 C132 C168 1.6(11) . . . . ?
C120 C129 C132 C168 -139.3(8) . . . . ?
C125 C114 C133 C169 0.1(12) . . . . ?
C122 C114 C133 C169 -141.2(7) . . . . ?
C125 C114 C133 C115 140.6(8) . . . . ?
C122 C114 C133 C115 -0.8(8) . . . . ?
C158 C115 C133 C169 0.4(11) . . . . ?
C157 C115 C133 C169 141.7(7) . . . . ?
C158 C115 C133 C114 -140.7(7) . . . . ?
C157 C115 C133 C114 0.5(8) . . . . ?
C123 C121 C134 C164 -5.0(12) . . . . ?
C120 C121 C134 C164 -150.9(8) . . . . ?
C123 C121 C134 C130 136.7(8) . . . . ?
C120 C121 C134 C130 -9.1(9) . . . . ?
C146 C130 C134 C164 -0.5(12) . . . . ?
C129 C130 C134 C164 142.4(8) . . . . ?
C146 C130 C134 C121 -141.4(8) . . . . ?
C129 C130 C134 C121 1.5(9) . . . . ?
C151 C124 C135 C169 141.4(8) . . . . ?
C152 C124 C135 C169 -0.1(9) . . . . ?
C151 C124 C135 C144 -2.0(12) . . . . ?
C152 C124 C135 C144 -143.4(7) . . . . ?
C177 C179 C185 O3A 50.2(10) . . . . ?
C220 C179 C185 O3A -108.8(7) . . . . ?
C177 C179 C185 C184 165.3(8) . . . . ?
C220 C179 C185 C184 6.3(7) . . . . ?
O2A C184 C185 O3A -37.6(8) . . . . ?
C186 C184 C185 O3A 91.7(7) . . . . ?
O2A C184 C185 C179 -154.1(6) . . . . ?
C186 C184 C185 C179 -24.7(7) . . . . ?
O2A C184 C186 C223 -3.8(14) . . . . ?
C185 C184 C186 C223 -129.5(10) . . . . ?
O2A C184 C186 C220 160.5(7) . . . . ?
C185 C184 C186 C220 34.7(8) . . . . ?
C197 C181 C187 C190 -3.5(12) . . . . ?
C188 C181 C187 C190 149.2(8) . . . . ?
C197 C181 C187 C219 -159.9(8) . . . . ?
C188 C181 C187 C219 -7.1(11) . . . . ?
C197 C181 C188 C194 14.2(12) . . . . ?
C187 C181 C188 C194 -138.1(8) . . . . ?
C197 C181 C188 C221 -170.9(8) . . . . ?
C187 C181 C188 C221 36.9(11) . . . . ?
C222 C183 C189 C191 -142.8(8) . . . . ?
C196 C183 C189 C191 -1.5(11) . . . . ?
C222 C183 C189 C177 15.6(11) . . . . ?
C196 C183 C189 C177 156.9(7) . . . . ?
C179 C177 C189 C183 -8.8(10) . . . . ?
C218 C177 C189 C183 -179.3(6) . . . . ?
C179 C177 C189 C191 148.8(7) . . . . ?
C218 C177 C189 C191 -21.6(9) . . . . ?
C166 C136 C138 C142 -10.0(11) . . . . ?
C149 C136 C138 C142 146.7(8) . . . . ?
C166 C136 C138 S2 179.2(5) . . . . ?
C149 C136 C138 S2 -24.1(12) . . . . ?
C147 S2 C138 C136 114.7(7) . . . . ?
C147 S2 C138 C142 -56.6(6) . . . . ?
C181 C187 C190 C182 -136.7(8) . . . . ?
C219 C187 C190 C182 20.1(11) . . . . ?
C181 C187 C190 C227 3.9(12) . . . . ?
C219 C187 C190 C227 160.7(7) . . . . ?
C180 C182 C190 C187 0.9(11) . . . . ?
C173 C182 C190 C187 147.0(7) . . . . ?
C180 C182 C190 C227 -144.9(7) . . . . ?
C173 C182 C190 C227 1.2(8) . . . . ?
C182 C180 C191 C199 1.8(10) . . . . ?
C176 C180 C191 C199 159.5(7) . . . . ?
C182 C180 C191 C189 -146.6(7) . . . . ?
C176 C180 C191 C189 11.1(10) . . . . ?
C183 C189 C191 C199 -3.1(10) . . . . ?
C177 C189 C191 C199 -161.1(7) . . . . ?
C183 C189 C191 C180 145.6(7) . . . . ?
C177 C189 C191 C180 -12.4(10) . . . . ?
C140 C137 C139 C170 -148.3(8) . . . . ?
C142 C137 C139 C170 -3.2(12) . . . . ?
C140 C137 C139 C145 -2.8(9) . . . . ?
C142 C137 C139 C145 142.3(8) . . . . ?
C142 C137 C140 C166 -1.5(12) . . . . ?
C139 C137 C140 C166 144.0(7) . . . . ?
C142 C137 C140 C171 -141.4(8) . . . . ?
C139 C137 C140 C171 4.0(9) . . . . ?
C195 C173 C192 C227 142.4(8) . . . . ?
C182 C173 C192 C227 1.8(9) . . . . ?
C195 C173 C192 C193 -1.6(11) . . . . ?
C182 C173 C192 C193 -142.1(7) . . . . ?
C140 C137 C142 C168 143.0(8) . . . . ?
C139 C137 C142 C168 2.6(11) . . . . ?
C140 C137 C142 C138 -15.8(11) . . . . ?
C139 C137 C142 C138 -156.2(7) . . . . ?
C136 C138 C142 C137 21.7(10) . . . . ?
S2 C138 C142 C137 -166.7(5) . . . . ?
C136 C138 C142 C168 -136.8(8) . . . . ?
S2 C138 C142 C168 34.7(9) . . . . ?
C227 C192 C193 C210 -2.4(12) . . . . ?
C173 C192 C193 C210 137.3(9) . . . . ?
C227 C192 C193 C235 -137.9(9) . . . . ?
C173 C192 C193 C235 1.8(12) . . . . ?
C181 C188 C194 C198 -5.5(11) . . . . ?
C221 C188 C194 C198 179.9(8) . . . . ?
C181 C188 C194 C200 152.3(9) . . . . ?
C221 C188 C194 C200 -22.2(14) . . . . ?
N6 C92 C103 C104 41.9(17) . . . . ?
C99 C92 C103 C104 -141.4(16) . . . . ?
N6 C92 C103 C105 166.3(10) . . . . ?
C99 C92 C103 C105 -17.0(14) . . . . ?
N6 C92 C103 C106 -72.1(16) . . . . ?
C99 C92 C103 C106 104.6(16) . . . . ?
C192 C173 C195 C213 2.0(11) . . . . ?
C182 C173 C195 C213 137.9(8) . . . . ?
C192 C173 C195 C199 -136.4(8) . . . . ?
C182 C173 C195 C199 -0.5(12) . . . . ?
C222 C183 C196 C217 151.2(8) . . . . ?
C189 C183 C196 C217 5.9(12) . . . . ?
C222 C183 C196 C216 8.1(9) . . . . ?
C189 C183 C196 C216 -137.2(8) . . . . ?
C93 C90 C94 C96 4.2(12) . . . . ?
C148 C126 C144 C135 3.3(12) . . . . ?
C164 C126 C144 C135 144.2(8) . . . . ?
C148 C126 C144 C158 -137.6(8) . . . . ?
C164 C126 C144 C158 3.3(10) . . . . ?
C169 C135 C144 C126 -140.7(8) . . . . ?
C124 C135 C144 C126 -1.6(11) . . . . ?
C169 C135 C144 C158 -3.0(12) . . . . ?
C124 C135 C144 C158 136.1(8) . . . . ?
C77 N7 C79 C78 -1.0(12) . . . . ?
C77 N7 C79 C81 178.0(8) . . . . ?
C80 C78 C79 N7 0.6(13) . . . . ?
C80 C78 C79 C81 -178.3(8) . . . . ?
C187 C181 C197 C231 1.4(12) . . . . ?
C188 C181 C197 C231 -150.6(8) . . . . ?
C187 C181 C197 C228 138.4(8) . . . . ?
C188 C181 C197 C228 -13.7(13) . . . . ?
C170 C139 C145 C152 2.2(12) . . . . ?
C137 C139 C145 C152 -141.9(8) . . . . ?
C170 C139 C145 C171 144.6(8) . . . . ?
C137 C139 C145 C171 0.5(9) . . . . ?
C188 C194 C198 C228 -4.0(13) . . . . ?
C200 C194 C198 C228 -167.3(9) . . . . ?
C188 C194 C198 C233 143.4(8) . . . . ?
C200 C194 C198 C233 -19.8(9) . . . . ?
C129 C130 C146 C148 -142.5(9) . . . . ?
C134 C130 C146 C148 -4.6(13) . . . . ?
C129 C130 C146 C141 -3.7(12) . . . . ?
C134 C130 C146 C141 134.2(8) . . . . ?
C168 C141 C146 C130 -2.6(12) . . . . ?
C170 C141 C146 C130 -150.3(7) . . . . ?
C168 C141 C146 C148 140.8(8) . . . . ?
C170 C141 C146 C148 -6.9(9) . . . . ?
C129 C132 C147 C162 -11.3(11) . . . . ?
C168 C132 C147 C162 146.1(8) . . . . ?
C129 C132 C147 S2 -177.5(6) . . . . ?
C168 C132 C147 S2 -20.2(10) . . . . ?
C138 S2 C147 C162 -117.5(7) . . . . ?
C138 S2 C147 C132 49.2(6) . . . . ?
C144 C126 C148 C151 -1.4(13) . . . . ?
C164 C126 C148 C151 -138.5(9) . . . . ?
C144 C126 C148 C146 136.9(9) . . . . ?
C164 C126 C148 C146 -0.2(13) . . . . ?
C130 C146 C148 C126 5.0(14) . . . . ?
C141 C146 C148 C126 -136.7(9) . . . . ?
C130 C146 C148 C151 147.8(8) . . . . ?
C141 C146 C148 C151 6.2(9) . . . . ?
C180 C191 C199 C217 -143.9(8) . . . . ?
C189 C191 C199 C217 3.9(12) . . . . ?
C180 C191 C199 C195 0.3(11) . . . . ?
C189 C191 C199 C195 148.1(7) . . . . ?
C173 C195 C199 C191 -0.9(12) . . . . ?
C213 C195 C199 C191 -143.4(8) . . . . ?
C173 C195 C199 C217 148.3(8) . . . . ?
C213 C195 C199 C217 5.8(9) . . . . ?
C138 C136 C149 O1B 0.0(12) . . . . ?
C166 C136 C149 O1B 159.2(6) . . . . ?
C138 C136 C149 C127 -129.4(9) . . . . ?
C166 C136 C149 C127 29.8(7) . . . . ?
C118 C127 C149 O1B -1.8(14) . . . . ?
C128 C127 C149 O1B -158.3(7) . . . . ?
C118 C127 C149 C136 126.4(10) . . . . ?
C128 C127 C149 C136 -30.0(8) . . . . ?
C79 C78 C80 C84 1.3(13) . . . . ?
C188 C194 C200 O1A -1.1(14) . . . . ?
C198 C194 C200 O1A 158.6(7) . . . . ?
C188 C194 C200 C172 -129.6(9) . . . . ?
C198 C194 C200 C172 30.1(8) . . . . ?
C230 C172 C200 O1A -2.9(12) . . . . ?
C233 C172 C200 O1A -160.8(6) . . . . ?
C230 C172 C200 C194 127.9(9) . . . . ?
C233 C172 C200 C194 -30.1(7) . . . . ?
C204 C201 C203 C215 2.1(14) . . . . ?
C210 C201 C203 C215 -134.4(10) . . . . ?
C204 C201 C203 C211 139.7(9) . . . . ?
C210 C201 C203 C211 3.2(14) . . . . ?
C203 C201 C204 C205 0.7(13) . . . . ?
C210 C201 C204 C205 142.4(8) . . . . ?
C203 C201 C204 C235 -141.2(9) . . . . ?
C210 C201 C204 C235 0.5(10) . . . . ?
C235 C204 C205 C206 -4.4(14) . . . . ?
C201 C204 C205 C206 -142.1(9) . . . . ?
C235 C204 C205 C207 134.7(10) . . . . ?
C201 C204 C205 C207 -3.0(13) . . . . ?
N7 C79 C81 C82 63.5(14) . . . . ?
C78 C79 C81 C82 -117.5(13) . . . . ?
N7 C79 C81 C83 177.1(17) . . . . ?
C78 C79 C81 C83 -4(2) . . . . ?
N7 C79 C81 C85 -60.3(11) . . . . ?
C78 C79 C81 C85 118.7(10) . . . . ?
C204 C205 C206 C234 5.3(13) . . . . ?
C207 C205 C206 C234 -138.1(9) . . . . ?
C204 C205 C206 C208 144.7(9) . . . . ?
C207 C205 C206 C208 1.4(11) . . . . ?
C204 C205 C207 C215 2.5(13) . . . . ?
C206 C205 C207 C215 145.9(9) . . . . ?
C204 C205 C207 C212 -141.4(9) . . . . ?
C206 C205 C207 C212 2.1(11) . . . . ?
C234 C206 C208 C216 -6.7(14) . . . . ?
C205 C206 C208 C216 -147.0(9) . . . . ?
C234 C206 C208 C212 136.1(9) . . . . ?
C205 C206 C208 C212 -4.2(10) . . . . ?
C93 N8 C95 C96 0.3(14) . . . . ?
C93 N8 C95 C102 -177.8(9) . . . . ?
C192 C193 C210 C214 3.0(13) . . . . ?
C235 C193 C210 C214 142.3(9) . . . . ?
C192 C193 C210 C201 -139.6(8) . . . . ?
C235 C193 C210 C201 -0.3(9) . . . . ?
C203 C201 C210 C214 -1.6(14) . . . . ?
C204 C201 C210 C214 -143.0(9) . . . . ?
C203 C201 C210 C193 141.3(9) . . . . ?
C204 C201 C210 C193 -0.1(9) . . . . ?
C228 C209 C211 C225 2.0(13) . . . . ?
C214 C209 C211 C225 138.3(9) . . . . ?
C228 C209 C211 C203 -134.9(9) . . . . ?
C214 C209 C211 C203 1.4(12) . . . . ?
C201 C203 C211 C209 -3.2(13) . . . . ?
C215 C203 C211 C209 139.2(8) . . . . ?
C201 C203 C211 C225 -144.0(9) . . . . ?
C215 C203 C211 C225 -1.6(9) . . . . ?
C215 C207 C212 C232 -1.5(14) . . . . ?
C205 C207 C212 C232 141.8(9) . . . . ?
C215 C207 C212 C208 -147.9(9) . . . . ?
C205 C207 C212 C208 -4.6(10) . . . . ?
C216 C208 C212 C232 3.2(14) . . . . ?
C206 C208 C212 C232 -140.4(9) . . . . ?
C216 C208 C212 C207 149.1(9) . . . . ?
C206 C208 C212 C207 5.5(10) . . . . ?
C90 C94 C96 C95 -1.5(15) . . . . ?
N8 C95 C96 C94 -0.8(16) . . . . ?
C102 C95 C96 C94 177.1(10) . . . . ?
C126 C148 C151 C124 -2.1(13) . . . . ?
C146 C148 C151 C124 -145.2(8) . . . . ?
C126 C148 C151 C170 140.2(8) . . . . ?
C146 C148 C151 C170 -2.9(10) . . . . ?
C135 C124 C151 C148 3.8(13) . . . . ?
C152 C124 C151 C148 141.2(9) . . . . ?
C135 C124 C151 C170 -134.3(9) . . . . ?
C152 C124 C151 C170 3.1(11) . . . . ?
C173 C195 C213 C235 -2.8(12) . . . . ?
C199 C195 C213 C235 140.4(8) . . . . ?
C173 C195 C213 C234 -145.1(8) . . . . ?
C199 C195 C213 C234 -1.9(9) . . . . ?
C193 C210 C214 C209 -138.6(9) . . . . ?
C201 C210 C214 C209 -0.1(13) . . . . ?
C193 C210 C214 C231 -3.0(14) . . . . ?
C201 C210 C214 C231 135.4(10) . . . . ?
C228 C209 C214 C210 140.3(9) . . . . ?
C211 C209 C214 C210 0.2(12) . . . . ?
C228 C209 C214 C231 -1.8(10) . . . . ?
C211 C209 C214 C231 -141.9(8) . . . . ?
C212 C207 C215 C202 -1.2(13) . . . . ?
C205 C207 C215 C202 -140.8(9) . . . . ?
C212 C207 C215 C203 139.9(9) . . . . ?
C205 C207 C215 C203 0.3(13) . . . . ?
C229 C202 C215 C207 4.9(14) . . . . ?
C225 C202 C215 C207 147.9(8) . . . . ?
C229 C202 C215 C203 -140.2(9) . . . . ?
C225 C202 C215 C203 2.8(9) . . . . ?
C201 C203 C215 C207 -2.6(13) . . . . ?
C211 C203 C215 C207 -145.1(8) . . . . ?
C201 C203 C215 C202 141.7(9) . . . . ?
C211 C203 C215 C202 -0.8(9) . . . . ?
C206 C208 C216 C226 144.8(9) . . . . ?
C212 C208 C216 C226 5.6(13) . . . . ?
C206 C208 C216 C196 6.5(13) . . . . ?
C212 C208 C216 C196 -132.8(9) . . . . ?
C217 C196 C216 C208 -1.5(13) . . . . ?
C183 C196 C216 C208 141.8(8) . . . . ?
C217 C196 C216 C226 -144.7(8) . . . . ?
C183 C196 C216 C226 -1.4(10) . . . . ?
C139 C145 C152 C124 -1.6(11) . . . . ?
C171 C145 C152 C124 -139.9(8) . . . . ?
C139 C145 C152 C150 135.2(9) . . . . ?
C171 C145 C152 C150 -3.1(12) . . . . ?
C135 C124 C152 C145 141.2(7) . . . . ?
C151 C124 C152 C145 -1.0(11) . . . . ?
C135 C124 C152 C150 0.3(9) . . . . ?
C151 C124 C152 C150 -141.9(8) . . . . ?
C167 C150 C152 C145 -0.1(12) . . . . ?
C169 C150 C152 C145 -141.5(8) . . . . ?
C167 C150 C152 C124 141.0(8) . . . . ?
C169 C150 C152 C124 -0.4(9) . . . . ?
C183 C196 C217 C199 -5.1(13) . . . . ?
C216 C196 C217 C199 132.7(9) . . . . ?
C183 C196 C217 C234 -141.0(8) . . . . ?
C216 C196 C217 C234 -3.1(13) . . . . ?
C191 C199 C217 C196 0.2(13) . . . . ?
C195 C199 C217 C196 -148.0(8) . . . . ?
C191 C199 C217 C234 140.7(8) . . . . ?
C195 C199 C217 C234 -7.5(9) . . . . ?
C112 C111 C153 C110 -3.1(10) . . . . ?
C156 C111 C153 C110 163.6(6) . . . . ?
C112 C111 C153 C155 -175.2(6) . . . . ?
C156 C111 C153 C155 -8.5(10) . . . . ?
C122 C110 C153 C111 21.1(10) . . . . ?
C117 C110 C153 C111 -133.5(7) . . . . ?
C122 C110 C153 C155 -166.1(6) . . . . ?
C117 C110 C153 C155 39.2(9) . . . . ?
C121 C123 C154 C159 7.7(10) . . . . ?
C109 C123 C154 C159 -146.0(7) . . . . ?
C121 C123 C154 C156 178.4(6) . . . . ?
C109 C123 C154 C156 24.7(9) . . . . ?
C111 C153 C155 C119 -3.8(10) . . . . ?
C110 C153 C155 C119 -176.3(6) . . . . ?
C111 C153 C155 C93 -125.0(7) . . . . ?
C110 C153 C155 C93 62.5(8) . . . . ?
C111 C153 C155 C131 122.1(7) . . . . ?
C110 C153 C155 C131 -50.3(8) . . . . ?
C108 C119 C155 C153 8.4(10) . . . . ?
C108 C119 C155 C93 129.5(7) . . . . ?
C108 C119 C155 C131 -116.3(8) . . . . ?
N8 C93 C155 C153 -85.5(7) . . . . ?
C90 C93 C155 C153 91.5(8) . . . . ?
N8 C93 C155 C119 151.3(6) . . . . ?
C90 C93 C155 C119 -31.7(9) . . . . ?
N8 C93 C155 C131 31.6(8) . . . . ?
C90 C93 C155 C131 -151.4(7) . . . . ?
O4B C131 C155 C153 -164.1(7) . . . . ?
C118 C131 C155 C153 20.4(9) . . . . ?
O4B C131 C155 C119 -38.1(10) . . . . ?
C118 C131 C155 C119 146.4(7) . . . . ?
O4B C131 C155 C93 79.5(8) . . . . ?
C118 C131 C155 C93 -96.0(7) . . . . ?
C119 C108 C156 C111 -11.2(9) . . . . ?
C119 C108 C156 C89 -131.6(7) . . . . ?
C119 C108 C156 C154 107.1(8) . . . . ?
C153 C111 C156 C108 15.3(9) . . . . ?
C112 C111 C156 C108 -177.7(6) . . . . ?
C153 C111 C156 C89 135.0(7) . . . . ?
C112 C111 C156 C89 -58.0(8) . . . . ?
C153 C111 C156 C154 -110.4(7) . . . . ?
C112 C111 C156 C154 56.6(7) . . . . ?
N6 C89 C156 C108 -91.4(8) . . . . ?
C91 C89 C156 C108 88.7(8) . . . . ?
N6 C89 C156 C111 147.8(6) . . . . ?
C91 C89 C156 C111 -32.1(9) . . . . ?
N6 C89 C156 C154 35.4(8) . . . . ?
C91 C89 C156 C154 -144.5(7) . . . . ?
C159 C154 C156 C108 -5.8(10) . . . . ?
C123 C154 C156 C108 -176.0(6) . . . . ?
C159 C154 C156 C111 115.9(7) . . . . ?
C123 C154 C156 C111 -54.3(7) . . . . ?
C159 C154 C156 C89 -127.8(7) . . . . ?
C123 C154 C156 C89 62.0(7) . . . . ?
C111 C112 C157 C122 21.1(9) . . . . ?
C109 C112 C157 C122 -138.0(7) . . . . ?
C111 C112 C157 C115 160.9(6) . . . . ?
C109 C112 C157 C115 1.8(10) . . . . ?
C110 C122 C157 C112 -2.9(10) . . . . ?
C114 C122 C157 C112 144.7(7) . . . . ?
C110 C122 C157 C115 -148.1(6) . . . . ?
C114 C122 C157 C115 -0.5(8) . . . . ?
C158 C115 C157 C112 -1.3(10) . . . . ?
C133 C115 C157 C112 -144.2(7) . . . . ?
C158 C115 C157 C122 142.8(7) . . . . ?
C133 C115 C157 C122 0.0(8) . . . . ?
C174 C178 C218 C176 8.5(10) . . . . ?
C174 C178 C218 C177 -110.3(8) . . . . ?
C174 C178 C218 C72 128.5(8) . . . . ?
C219 C176 C218 C178 -13.6(10) . . . . ?
C180 C176 C218 C178 179.7(6) . . . . ?
C219 C176 C218 C177 112.0(8) . . . . ?
C180 C176 C218 C177 -54.8(8) . . . . ?
C219 C176 C218 C72 -133.9(7) . . . . ?
C180 C176 C218 C72 59.4(9) . . . . ?
C179 C177 C218 C178 6.3(10) . . . . ?
C189 C177 C218 C178 175.9(6) . . . . ?
C179 C177 C218 C176 -117.6(8) . . . . ?
C189 C177 C218 C176 52.1(8) . . . . ?
C179 C177 C218 C72 127.9(7) . . . . ?
C189 C177 C218 C72 -62.4(8) . . . . ?
C74 C72 C218 C178 -71.4(10) . . . . ?
N9 C72 C218 C178 120.6(9) . . . . ?
N10 C72 C218 C178 75.9(11) . . . . ?
C74 C72 C218 C176 51.5(11) . . . . ?
N9 C72 C218 C176 -116.5(10) . . . . ?
N10 C72 C218 C176 -161.1(10) . . . . ?
C74 C72 C218 C177 162.8(8) . . . . ?
N9 C72 C218 C177 -5.2(11) . . . . ?
N10 C72 C218 C177 -49.9(11) . . . . ?
C180 C176 C219 C187 3.4(10) . . . . ?
C218 C176 C219 C187 -163.0(7) . . . . ?
C180 C176 C219 C175 175.8(7) . . . . ?
C218 C176 C219 C175 9.5(11) . . . . ?
C190 C187 C219 C176 -22.3(10) . . . . ?
C181 C187 C219 C176 135.0(8) . . . . ?
C190 C187 C219 C175 164.8(7) . . . . ?
C181 C187 C219 C175 -38.0(10) . . . . ?
C174 C175 C219 C176 0.8(10) . . . . ?
C77 C175 C219 C176 121.7(7) . . . . ?
C221 C175 C219 C176 -123.6(7) . . . . ?
C174 C175 C219 C187 173.4(6) . . . . ?
C77 C175 C219 C187 -65.7(8) . . . . ?
C221 C175 C219 C187 49.0(8) . . . . ?
C133 C115 C158 C161 139.3(8) . . . . ?
C157 C115 C158 C161 2.0(11) . . . . ?
C133 C115 C158 C144 -1.5(11) . . . . ?
C157 C115 C158 C144 -138.8(7) . . . . ?
C126 C144 C158 C115 144.7(8) . . . . ?
C135 C144 C158 C115 2.7(11) . . . . ?
C126 C144 C158 C161 0.0(10) . . . . ?
C135 C144 C158 C161 -141.9(7) . . . . ?
C123 C154 C159 C113 3.3(10) . . . . ?
C156 C154 C159 C113 -166.3(6) . . . . ?
C123 C154 C159 C116 159.3(7) . . . . ?
C156 C154 C159 C116 -10.3(12) . . . . ?
C120 C113 C159 C154 -8.7(11) . . . . ?
C162 C113 C159 C154 147.3(7) . . . . ?
C120 C113 C159 C116 -171.2(7) . . . . ?
C162 C113 C159 C116 -15.1(8) . . . . ?
O3B C116 C159 C154 -50.1(10) . . . . ?
C160 C116 C159 C154 -166.2(8) . . . . ?
O3B C116 C159 C113 108.1(6) . . . . ?
C160 C116 C159 C113 -8.0(7) . . . . ?
O3B C116 C160 O2B 36.8(8) . . . . ?
C159 C116 C160 O2B 154.3(6) . . . . ?
O3B C116 C160 C162 -91.2(7) . . . . ?
C159 C116 C160 C162 26.3(7) . . . . ?
N6 C92 C99 C100 -0.8(12) . . . . ?
C103 C92 C99 C100 -177.3(8) . . . . ?
C223 C186 C220 C222 -21.8(12) . . . . ?
C184 C186 C220 C222 170.2(7) . . . . ?
C223 C186 C220 C179 134.6(8) . . . . ?
C184 C186 C220 C179 -33.4(8) . . . . ?
C177 C179 C220 C222 10.0(11) . . . . ?
C185 C179 C220 C222 172.5(7) . . . . ?
C177 C179 C220 C186 -145.9(7) . . . . ?
C185 C179 C220 C186 16.6(8) . . . . ?
C112 C109 C161 C158 3.8(10) . . . . ?
C123 C109 C161 C158 -147.7(7) . . . . ?
C112 C109 C161 C164 142.6(7) . . . . ?
C123 C109 C161 C164 -8.9(11) . . . . ?
C115 C158 C161 C109 -3.4(11) . . . . ?
C144 C158 C161 C109 141.4(7) . . . . ?
C115 C158 C161 C164 -148.1(7) . . . . ?
C144 C158 C161 C164 -3.3(8) . . . . ?
C194 C188 C221 O4A -29.8(12) . . . . ?
C181 C188 C221 O4A 155.6(8) . . . . ?
C194 C188 C221 C175 152.5(7) . . . . ?
C181 C188 C221 C175 -22.1(10) . . . . ?
C219 C175 C221 O4A 163.1(7) . . . . ?
C174 C175 C221 O4A 38.4(10) . . . . ?
C77 C175 C221 O4A -79.7(8) . . . . ?
C219 C175 C221 C188 -19.1(9) . . . . ?
C174 C175 C221 C188 -143.8(7) . . . . ?
C77 C175 C221 C188 98.2(8) . . . . ?
C186 C220 C222 C226 10.7(12) . . . . ?
C179 C220 C222 C226 -143.0(8) . . . . ?
C186 C220 C222 C183 150.2(8) . . . . ?
C179 C220 C222 C183 -3.5(12) . . . . ?
C196 C183 C222 C220 -155.6(8) . . . . ?
C189 C183 C222 C220 -9.5(12) . . . . ?
C196 C183 C222 C226 -12.1(10) . . . . ?
C189 C183 C222 C226 134.0(8) . . . . ?
C78 C80 C84 C77 -2.8(12) . . . . ?
N7 C77 C84 C80 2.5(12) . . . . ?
C175 C77 C84 C80 -178.5(7) . . . . ?
C132 C147 C162 C113 -8.7(11) . . . . ?
S2 C147 C162 C113 157.1(6) . . . . ?
C132 C147 C162 C160 -172.9(9) . . . . ?
S2 C147 C162 C160 -7.0(13) . . . . ?
C120 C113 C162 C147 21.1(11) . . . . ?
C159 C113 C162 C147 -135.7(7) . . . . ?
C120 C113 C162 C160 -170.0(7) . . . . ?
C159 C113 C162 C160 33.3(8) . . . . ?
O2B C160 C162 C147 4.9(14) . . . . ?
C116 C160 C162 C147 130.2(10) . . . . ?
O2B C160 C162 C113 -160.5(7) . . . . ?
C116 C160 C162 C113 -35.2(8) . . . . ?
C92 C99 C100 C91 -0.4(12) . . . . ?
C89 C91 C100 C99 2.9(11) . . . . ?
C110 C117 C163 C165 -141.4(8) . . . . ?
C118 C117 C163 C165 11.3(11) . . . . ?
C110 C117 C163 C125 -2.1(11) . . . . ?
C118 C117 C163 C125 150.7(8) . . . . ?
C114 C125 C163 C117 -0.1(12) . . . . ?
C167 C125 C163 C117 -142.1(8) . . . . ?
C114 C125 C163 C165 143.9(8) . . . . ?
C167 C125 C163 C165 1.9(9) . . . . ?
C220 C186 C223 C224 10.6(12) . . . . ?
C184 C186 C223 C224 173.5(9) . . . . ?
C220 C186 C223 S1 -158.3(6) . . . . ?
C184 C186 C223 S1 4.5(14) . . . . ?
C230 S1 C223 C186 118.8(7) . . . . ?
C230 S1 C223 C224 -50.3(7) . . . . ?
C186 C223 C224 C226 10.5(12) . . . . ?
S1 C223 C224 C226 179.4(6) . . . . ?
C186 C223 C224 C232 -147.3(8) . . . . ?
S1 C223 C224 C232 21.6(11) . . . . ?
C121 C134 C164 C126 141.7(8) . . . . ?
C130 C134 C164 C126 5.2(12) . . . . ?
C121 C134 C164 C161 3.1(12) . . . . ?
C130 C134 C164 C161 -133.3(8) . . . . ?
C148 C126 C164 C134 -4.8(12) . . . . ?
C144 C126 C164 C134 -147.3(8) . . . . ?
C148 C126 C164 C161 137.1(8) . . . . ?
C144 C126 C164 C161 -5.4(10) . . . . ?
C109 C161 C164 C134 3.7(12) . . . . ?
C158 C161 C164 C134 148.5(8) . . . . ?
C109 C161 C164 C126 -139.5(8) . . . . ?
C158 C161 C164 C126 5.3(9) . . . . ?
C166 C128 C165 C163 137.0(8) . . . . ?
C127 C128 C165 C163 -8.8(13) . . . . ?
C166 C128 C165 C143 -4.3(11) . . . . ?
C127 C128 C165 C143 -150.0(8) . . . . ?
C117 C163 C165 C128 -1.2(12) . . . . ?
C125 C163 C165 C128 -146.2(8) . . . . ?
C117 C163 C165 C143 143.6(8) . . . . ?
C125 C163 C165 C143 -1.4(9) . . . . ?
C171 C143 C165 C128 3.7(12) . . . . ?
C167 C143 C165 C128 144.9(8) . . . . ?
C171 C143 C165 C163 -140.8(8) . . . . ?
C167 C143 C165 C163 0.4(9) . . . . ?
C209 C211 C225 C233 1.8(13) . . . . ?
C203 C211 C225 C233 143.6(8) . . . . ?
C209 C211 C225 C202 -138.5(9) . . . . ?
C203 C211 C225 C202 3.4(9) . . . . ?
C229 C202 C225 C233 -1.1(12) . . . . ?
C215 C202 C225 C233 -145.6(8) . . . . ?
C229 C202 C225 C211 140.7(8) . . . . ?
C215 C202 C225 C211 -3.8(9) . . . . ?
C165 C128 C166 C140 0.9(12) . . . . ?
C127 C128 C166 C140 149.4(8) . . . . ?
C165 C128 C166 C136 -149.7(7) . . . . ?
C127 C128 C166 C136 -1.3(10) . . . . ?
C137 C140 C166 C128 -133.6(9) . . . . ?
C171 C140 C166 C128 2.8(12) . . . . ?
C137 C140 C166 C136 14.2(11) . . . . ?
C171 C140 C166 C136 150.7(7) . . . . ?
C138 C136 C166 C128 143.0(8) . . . . ?
C149 C136 C166 C128 -19.5(9) . . . . ?
C138 C136 C166 C140 -8.3(11) . . . . ?
C149 C136 C166 C140 -170.8(7) . . . . ?
C220 C222 C226 C224 11.6(12) . . . . ?
C183 C222 C226 C224 -131.5(8) . . . . ?
C220 C222 C226 C216 154.1(8) . . . . ?
C183 C222 C226 C216 11.1(10) . . . . ?
C223 C224 C226 C222 -21.7(12) . . . . ?
C232 C224 C226 C222 137.1(8) . . . . ?
C223 C224 C226 C216 -158.6(8) . . . . ?
C232 C224 C226 C216 0.2(12) . . . . ?
C208 C216 C226 C222 -148.4(8) . . . . ?
C196 C216 C226 C222 -5.9(10) . . . . ?
C208 C216 C226 C224 -7.3(13) . . . . ?
C196 C216 C226 C224 135.2(8) . . . . ?
C152 C150 C167 C143 3.0(12) . . . . ?
C169 C150 C167 C143 138.5(8) . . . . ?
C152 C150 C167 C125 -136.9(8) . . . . ?
C169 C150 C167 C125 -1.4(12) . . . . ?
C171 C143 C167 C150 -2.7(11) . . . . ?
C165 C143 C167 C150 -143.5(8) . . . . ?
C171 C143 C167 C125 141.7(8) . . . . ?
C165 C143 C167 C125 0.8(9) . . . . ?
C114 C125 C167 C150 1.1(12) . . . . ?
C163 C125 C167 C150 143.0(8) . . . . ?
C114 C125 C167 C143 -143.5(8) . . . . ?
C163 C125 C167 C143 -1.7(9) . . . . ?
C193 C192 C227 C231 1.7(12) . . . . ?
C173 C192 C227 C231 -142.1(8) . . . . ?
C193 C192 C227 C190 142.7(8) . . . . ?
C173 C192 C227 C190 -1.1(9) . . . . ?
C187 C190 C227 C231 -1.9(12) . . . . ?
C182 C190 C227 C231 143.0(8) . . . . ?
C187 C190 C227 C192 -145.0(8) . . . . ?
C182 C190 C227 C192 0.0(9) . . . . ?
C146 C141 C168 C142 -143.1(8) . . . . ?
C170 C141 C168 C142 -0.6(11) . . . . ?
C146 C141 C168 C132 8.2(12) . . . . ?
C170 C141 C168 C132 150.6(7) . . . . ?
C137 C142 C168 C141 -0.7(10) . . . . ?
C138 C142 C168 C141 157.0(7) . . . . ?
C137 C142 C168 C132 -151.8(7) . . . . ?
C138 C142 C168 C132 5.9(11) . . . . ?
C129 C132 C168 C141 -7.4(10) . . . . ?
C147 C132 C168 C141 -164.7(7) . . . . ?
C129 C132 C168 C142 143.4(7) . . . . ?
C147 C132 C168 C142 -13.9(11) . . . . ?
C194 C198 C228 C209 148.8(9) . . . . ?
C233 C198 C228 C209 4.3(12) . . . . ?
C194 C198 C228 C197 4.8(14) . . . . ?
C233 C198 C228 C197 -139.8(8) . . . . ?
C211 C209 C228 C198 -5.2(13) . . . . ?
C214 C209 C228 C198 -144.2(9) . . . . ?
C211 C209 C228 C197 140.7(9) . . . . ?
C214 C209 C228 C197 1.7(11) . . . . ?
C181 C197 C228 C198 4.3(13) . . . . ?
C231 C197 C228 C198 147.7(8) . . . . ?
C181 C197 C228 C209 -144.2(9) . . . . ?
C231 C197 C228 C209 -0.8(10) . . . . ?
C124 C135 C169 C133 -140.1(8) . . . . ?
C144 C135 C169 C133 2.1(12) . . . . ?
C124 C135 C169 C150 -0.2(9) . . . . ?
C144 C135 C169 C150 142.0(8) . . . . ?
C114 C133 C169 C135 136.3(8) . . . . ?
C115 C133 C169 C135 -0.7(11) . . . . ?
C114 C133 C169 C150 -0.3(12) . . . . ?
C115 C133 C169 C150 -137.4(8) . . . . ?
C167 C150 C169 C135 -140.7(8) . . . . ?
C152 C150 C169 C135 0.4(9) . . . . ?
C167 C150 C169 C133 1.0(12) . . . . ?
C152 C150 C169 C133 142.0(8) . . . . ?
C145 C139 C170 C151 -0.1(12) . . . . ?
C137 C139 C170 C151 140.6(8) . . . . ?
C145 C139 C170 C141 -138.9(9) . . . . ?
C137 C139 C170 C141 1.8(12) . . . . ?
C148 C151 C170 C139 -144.7(8) . . . . ?
C124 C151 C170 C139 -2.6(12) . . . . ?
C148 C151 C170 C141 -1.4(10) . . . . ?
C124 C151 C170 C141 140.7(8) . . . . ?
C168 C141 C170 C139 0.1(12) . . . . ?
C146 C141 C170 C139 148.0(8) . . . . ?
C168 C141 C170 C151 -142.8(8) . . . . ?
C146 C141 C170 C151 5.1(9) . . . . ?
C167 C143 C171 C140 -136.4(8) . . . . ?
C165 C143 C171 C140 0.1(12) . . . . ?
C167 C143 C171 C145 -0.6(11) . . . . ?
C165 C143 C171 C145 135.9(8) . . . . ?
C166 C140 C171 C143 -3.3(12) . . . . ?
C137 C140 C171 C143 137.1(8) . . . . ?
C166 C140 C171 C145 -144.2(7) . . . . ?
C137 C140 C171 C145 -3.7(8) . . . . ?
C139 C145 C171 C143 -139.1(8) . . . . ?
C152 C145 C171 C143 3.5(12) . . . . ?
C139 C145 C171 C140 1.9(9) . . . . ?
C152 C145 C171 C140 144.5(8) . . . . ?
C215 C202 C229 C232 -5.5(13) . . . . ?
C225 C202 C229 C232 -144.0(8) . . . . ?
C215 C202 C229 C230 156.0(8) . . . . ?
C225 C202 C229 C230 17.5(12) . . . . ?
C233 C172 C230 C229 10.1(11) . . . . ?
C200 C172 C230 C229 -145.4(8) . . . . ?
C233 C172 C230 S1 -177.2(6) . . . . ?
C200 C172 C230 S1 27.3(12) . . . . ?
C202 C229 C230 C172 -22.5(11) . . . . ?
C232 C229 C230 C172 138.5(8) . . . . ?
C202 C229 C230 S1 164.3(6) . . . . ?
C232 C229 C230 S1 -34.6(10) . . . . ?
C223 S1 C230 C172 -116.1(7) . . . . ?
C223 S1 C230 C229 56.7(6) . . . . ?
C75 C73 C74 C72 16.3(17) . . . . ?
C243 C73 C74 C72 -19.4(18) . . . . ?
N9 C72 C74 C73 -15.4(14) . . . . ?
N10 C72 C74 C73 34.1(16) . . . . ?
C218 C72 C74 C73 176.2(8) . . . . ?
C192 C227 C231 C197 138.1(9) . . . . ?
C190 C227 C231 C197 -0.2(13) . . . . ?
C192 C227 C231 C214 -1.6(12) . . . . ?
C190 C227 C231 C214 -139.8(8) . . . . ?
C181 C197 C231 C227 0.4(14) . . . . ?
C228 C197 C231 C227 -142.3(9) . . . . ?
C181 C197 C231 C214 142.3(8) . . . . ?
C228 C197 C231 C214 -0.4(9) . . . . ?
C210 C214 C231 C227 2.3(13) . . . . ?
C209 C214 C231 C227 144.6(8) . . . . ?
C210 C214 C231 C197 -141.0(9) . . . . ?
C209 C214 C231 C197 1.3(10) . . . . ?
C207 C212 C232 C229 0.9(12) . . . . ?
C208 C212 C232 C229 141.9(8) . . . . ?
C207 C212 C232 C224 -151.0(8) . . . . ?
C208 C212 C232 C224 -10.0(13) . . . . ?
C202 C229 C232 C212 2.6(11) . . . . ?
C230 C229 C232 C212 -158.6(8) . . . . ?
C202 C229 C232 C224 154.4(8) . . . . ?
C230 C229 C232 C224 -6.7(11) . . . . ?
C226 C224 C232 C212 8.1(11) . . . . ?
C223 C224 C232 C212 165.7(8) . . . . ?
C226 C224 C232 C229 -143.9(8) . . . . ?
C223 C224 C232 C229 13.8(11) . . . . ?
C211 C225 C233 C172 -148.7(9) . . . . ?
C202 C225 C233 C172 -11.7(12) . . . . ?
C211 C225 C233 C198 -2.6(12) . . . . ?
C202 C225 C233 C198 134.3(8) . . . . ?
C230 C172 C233 C225 6.9(12) . . . . ?
C200 C172 C233 C225 168.7(7) . . . . ?
C230 C172 C233 C198 -141.6(8) . . . . ?
C200 C172 C233 C198 20.2(9) . . . . ?
C228 C198 C233 C225 -0.3(12) . . . . ?
C194 C198 C233 C225 -150.3(8) . . . . ?
C228 C198 C233 C172 149.4(8) . . . . ?
C194 C198 C233 C172 -0.7(10) . . . . ?
C205 C206 C234 C213 -2.1(13) . . . . ?
C208 C206 C234 C213 -137.1(10) . . . . ?
C205 C206 C234 C217 137.0(9) . . . . ?
C208 C206 C234 C217 2.0(14) . . . . ?
C235 C213 C234 C206 -1.8(13) . . . . ?
C195 C213 C234 C206 140.8(8) . . . . ?
C235 C213 C234 C217 -145.3(8) . . . . ?
C195 C213 C234 C217 -2.7(9) . . . . ?
C196 C217 C234 C206 2.9(14) . . . . ?
C199 C217 C234 C206 -137.0(9) . . . . ?
C196 C217 C234 C213 146.2(8) . . . . ?
C199 C217 C234 C213 6.4(9) . . . . ?
C234 C213 C235 C193 140.9(9) . . . . ?
C195 C213 C235 C193 3.1(13) . . . . ?
C234 C213 C235 C204 2.7(13) . . . . ?
C195 C213 C235 C204 -135.2(9) . . . . ?
C192 C193 C235 C213 -2.5(12) . . . . ?
C210 C193 C235 C213 -142.1(8) . . . . ?
C192 C193 C235 C204 140.2(8) . . . . ?
C210 C193 C235 C204 0.6(9) . . . . ?
C205 C204 C235 C213 0.4(14) . . . . ?
C201 C204 C235 C213 142.3(9) . . . . ?
C205 C204 C235 C193 -142.5(9) . . . . ?
C201 C204 C235 C193 -0.7(10) . . . . ?
C74 C73 C75 C76 -8(2) . . . . ?
C243 C73 C75 C76 74(3) . . . . ?
N8 C95 C102 C101 -15.3(15) . . . . ?
C96 C95 C102 C101 166.7(11) . . . . ?
N8 C95 C102 C98 -140.7(12) . . . . ?
C96 C95 C102 C98 41.3(18) . . . . ?
N8 C95 C102 C97 105.5(12) . . . . ?
C96 C95 C102 C97 -72.5(15) . . . . ?
C73 C75 C76 N9 0(2) . . . . ?
C73 C75 C76 C244 169.6(15) . . . . ?
C75 C76 C244 C241 -116(2) . . . . ?
N9 C76 C244 C241 54(2) . . . . ?
C75 C76 C244 C247 131.4(18) . . . . ?
N9 C76 C244 C247 -59(2) . . . . ?
C75 C76 C244 C237 -19(2) . . . . ?
N9 C76 C244 C237 151.1(15) . . . . ?
C74 C72 N9 C76 8.1(16) . . . . ?
N10 C72 N9 C76 -102.0(17) . . . . ?
C218 C72 N9 C76 176.8(10) . . . . ?
C75 C76 N9 C72 -1(2) . . . . ?
C244 C76 N9 C72 -170.9(13) . . . . ?
C74 C72 N10 C242 -26(3) . . . . ?
N9 C72 N10 C242 69(2) . . . . ?
C218 C72 N10 C242 -174(2) . . . . ?
C72 N10 C242 C243 5(4) . . . . ?
C72 N10 C242 C245 -176(2) . . . . ?
C248 C245 C242 N10 -170(4) . . . . ?
C250 C245 C242 N10 54(4) . . . . ?
C249 C245 C242 N10 -47(4) . . . . ?
C248 C245 C242 C243 9(6) . . . . ?
C250 C245 C242 C243 -127(4) . . . . ?
C249 C245 C242 C243 131(4) . . . . ?
N10 C242 C243 C73 7(5) . . . . ?
C245 C242 C243 C73 -172(3) . . . . ?
C75 C73 C243 C242 -116(4) . . . . ?
C74 C73 C243 C242 0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.263
####################################################################### 
# 
# 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_1S17H3_NiP_a
_database_code_depnum_ccdc_archive 'CCDC 1857921'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C130 H89.64 N6 Ni O4.67 S'
_chemical_formula_weight         1901.23

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8823(18)
_cell_length_b                   17.675(2)
_cell_length_c                   21.013(3)
_cell_angle_alpha                91.943(2)
_cell_angle_beta                 109.228(2)
_cell_angle_gamma                108.323(2)
_cell_volume                     4566.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15751
_cell_measurement_theta_min      1.04
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1986
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Smart APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21606
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             15751
_reflns_number_gt                11719
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0770P)²+7.2746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15751
_refine_ls_number_parameters     1374
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.003

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
C1 C 0.9302(5) 0.3690(6) 0.4557(5) 0.134(9) Uani 0.488(7) 1 d PG A 1
H86 H 0.8658 0.3690 0.4625 0.160 Uiso 0.488(7) 1 calc PR A 1
C2 C 1.0205(7) 0.4394(5) 0.4749(4) 0.055(3) Uani 0.488(7) 1 d PG A 1
H87 H 1.0177 0.4874 0.4948 0.066 Uiso 0.488(7) 1 calc PR A 1
C3 C 1.1147(5) 0.4395(4) 0.4650(4) 0.057(3) Uani 0.488(7) 1 d PG A 1
H88 H 1.1764 0.4876 0.4781 0.068 Uiso 0.488(7) 1 calc PR A 1
C4 C 1.1187(5) 0.3693(5) 0.4360(5) 0.055(4) Uani 0.488(7) 1 d PG A 1
H89 H 1.1831 0.3693 0.4292 0.066 Uiso 0.488(7) 1 calc PR A 1
C5 C 1.0285(7) 0.2989(4) 0.4168(5) 0.079(4) Uani 0.488(7) 1 d PG A 1
H90 H 1.0312 0.2509 0.3969 0.094 Uiso 0.488(7) 1 calc PR A 1
C6 C 0.9342(5) 0.2988(5) 0.4267(5) 0.154(11) Uani 0.488(7) 1 d PG A 1
H91 H 0.8726 0.2507 0.4136 0.184 Uiso 0.488(7) 1 calc PR A 1
C7 C 1.0759(9) 0.3751(5) 0.4785(5) 0.088(4) Uiso 0.512(7) 1 d PG A 2
H92 H 1.1019 0.4282 0.5026 0.106 Uiso 0.512(7) 1 calc PR A 2
C8 C 0.9791(8) 0.3196(7) 0.4781(5) 0.101(5) Uiso 0.512(7) 1 d PG A 2
H93 H 0.9389 0.3348 0.5020 0.122 Uiso 0.512(7) 1 calc PR A 2
C9 C 0.9410(8) 0.2418(7) 0.4429(7) 0.127(7) Uiso 0.512(7) 1 d PG A 2
H94 H 0.8749 0.2039 0.4426 0.153 Uiso 0.512(7) 1 calc PR A 2
C10 C 0.9998(10) 0.2196(5) 0.4080(6) 0.206(12) Uiso 0.512(7) 1 d PG A 2
H95 H 0.9738 0.1665 0.3839 0.247 Uiso 0.512(7) 1 calc PR A 2
C11 C 1.0966(9) 0.2751(7) 0.4083(5) 0.086(4) Uiso 0.512(7) 1 d PG A 2
H96 H 1.1367 0.2599 0.3845 0.103 Uiso 0.512(7) 1 calc PR A 2
C12 C 1.1346(7) 0.3529(6) 0.4436(6) 0.071(5) Uiso 0.512(7) 1 d PG A 2
H97 H 1.2008 0.3908 0.4438 0.085 Uiso 0.512(7) 1 calc PR A 2
Ni1 Ni 0.36669(4) 0.90256(3) 0.28598(2) 0.02136(13) Uani 1 1 d . . .
S1 S 0.35831(8) 0.69261(5) 0.38828(5) 0.0270(2) Uani 1 1 d . . .
O1 O 0.48533(19) 0.49101(15) 0.40272(13) 0.0220(5) Uani 1 1 d . . .
H105 H 0.481(5) 0.455(4) 0.430(3) 0.076(19) Uiso 1 1 d . . .
O2 O 0.2987(2) 0.50507(15) 0.38808(14) 0.0280(6) Uani 1 1 d . . .
O3 O 0.3124(2) 0.34783(14) 0.37074(13) 0.0253(6) Uani 1 1 d . . .
O4 O 0.4877(2) 0.60383(15) 0.49261(14) 0.0278(6) Uani 1 1 d . . .
N1 N 0.2620(2) 0.20292(17) 0.26567(15) 0.0215(7) Uani 1 1 d . . .
N2 N 0.5172(2) 0.94435(16) 0.29020(15) 0.0219(7) Uani 1 1 d . . .
N3 N 0.2164(2) 0.85649(18) 0.28104(16) 0.0250(7) Uani 1 1 d . . .
N4 N 0.4175(2) 0.90108(17) 0.38370(16) 0.0248(7) Uani 1 1 d . . .
N6 N 0.3151(2) 0.90749(17) 0.18838(16) 0.0225(7) Uani 1 1 d . . .
C13 C 0.3690(3) 0.2376(2) 0.28141(18) 0.0202(8) Uani 1 1 d . . .
C14 C 0.2102(3) 0.8772(2) 0.14198(19) 0.0234(8) Uani 1 1 d . . .
C15 C 0.3225(3) 0.3531(2) 0.31505(19) 0.0210(8) Uani 1 1 d . . .
C16 C 0.2175(3) 0.1219(2) 0.25029(19) 0.0237(8) Uani 1 1 d . F .
C17 C 0.1243(3) 0.8265(2) 0.2233(2) 0.0271(9) Uani 1 1 d . . .
C18 C 0.4367(3) 0.3686(2) 0.24175(18) 0.0180(7) Uani 1 1 d . C .
C19 C 0.3425(3) 0.35422(19) 0.18105(18) 0.0203(8) Uani 1 1 d . . .
C20 C 0.5221(3) 0.9127(2) 0.4272(2) 0.0256(8) Uani 1 1 d . . .
C21 C 0.4148(3) 0.3308(2) 0.30106(18) 0.0190(7) Uani 1 1 d . . .
C22 C 0.3911(3) 0.1112(2) 0.2652(2) 0.0259(8) Uani 1 1 d . . .
H1 H 0.4350 0.0797 0.2643 0.031 Uiso 1 1 calc R . .
C23 C 0.4375(3) 0.1950(2) 0.28101(18) 0.0225(8) Uani 1 1 d . . .
H2 H 0.5130 0.2218 0.2911 0.027 Uiso 1 1 calc R . .
C24 C 0.2415(3) 0.3549(2) 0.1893(2) 0.0227(8) Uani 1 1 d . . .
C25 C 0.5361(3) 0.4213(2) 0.24651(18) 0.0183(7) Uani 1 1 d . . .
C26 C 0.3602(3) 0.3721(2) 0.12164(19) 0.0232(8) Uani 1 1 d . C .
C27 C 0.6320(3) 0.4541(2) 0.31301(18) 0.0212(8) Uani 1 1 d . C .
C28 C 0.1012(3) 0.4160(2) 0.1426(2) 0.0251(8) Uani 1 1 d . . .
C29 C 0.1903(3) 0.4280(2) 0.2674(2) 0.0252(8) Uani 1 1 d . . .
C30 C 0.2815(3) 0.0745(2) 0.25076(19) 0.0256(8) Uani 1 1 d . . .
H3 H 0.2496 0.0174 0.2412 0.031 Uiso 1 1 calc R . .
C31 C 0.3081(3) 0.9362(2) 0.0798(2) 0.0261(8) Uani 1 1 d . . .
C32 C 0.3764(3) 0.9423(2) 0.1498(2) 0.0247(8) Uani 1 1 d . . .
C33 C 0.1228(3) 0.4490(2) 0.2083(2) 0.0275(9) Uani 1 1 d . . .
C34 C 0.1639(3) 0.3683(2) 0.1324(2) 0.0257(8) Uani 1 1 d . . .
C35 C 0.2052(3) 0.8943(2) 0.0746(2) 0.0276(9) Uani 1 1 d . . .
C36 C 0.0948(3) 0.0851(2) 0.2320(2) 0.0335(10) Uani 1 1 d . . .
C37 C 0.6100(3) 0.9496(2) 0.3441(2) 0.0259(8) Uani 1 1 d . . .
C38 C 0.2797(3) 0.6894(2) 0.2487(2) 0.0268(9) Uani 1 1 d . . .
C39 C 0.5172(3) 0.3532(2) 0.36343(19) 0.0223(8) Uani 1 1 d . C .
H4 H 0.5135 0.3268 0.4016 0.027 Uiso 1 1 calc R . .
C40 C 0.1209(3) 0.8360(2) 0.1578(2) 0.0277(9) Uani 1 1 d . . .
H112 H 0.0530 0.8127 0.1214 0.033 Uiso 1 1 calc R . .
C41 C 0.5540(3) 0.9701(2) 0.2384(2) 0.0229(8) Uani 1 1 d . . .
C42 C 0.6269(3) 0.6624(2) 0.37424(19) 0.0258(8) Uani 1 1 d . . .
C43 C 0.2463(3) 0.3768(2) 0.2581(2) 0.0231(8) Uani 1 1 d . . .
C44 C 0.1291(3) 0.5308(2) 0.2230(2) 0.0269(9) Uani 1 1 d . . .
C45 C 0.2008(3) 0.5645(2) 0.2907(2) 0.0295(9) Uani 1 1 d . . .
H110 H 0.391(9) 0.589(5) 0.224(2) 0.13(5) Uiso 0.672(10) 1 d PD B 3
C46 C 0.6116(3) 0.4069(2) 0.36871(18) 0.0215(8) Uani 1 1 d . . .
H5 H 0.6709 0.4166 0.4105 0.026 Uiso 1 1 calc R C .
C47 C 0.7329(3) 0.4424(2) 0.3040(2) 0.0258(8) Uani 1 1 d . . .
C48 C 0.1811(3) 0.3824(2) 0.0694(2) 0.0262(8) Uani 1 1 d . . .
C49 C 0.7051(3) 0.9773(2) 0.3256(2) 0.0297(9) Uani 1 1 d . D .
C50 C 0.5893(3) 0.5529(2) 0.43363(19) 0.0244(8) Uani 1 1 d . . .
H104 H 0.644(3) 0.534(2) 0.472(2) 0.029(10) Uiso 1 1 d . . .
C51 C 0.5269(3) 0.9043(2) 0.4964(2) 0.0274(9) Uani 1 1 d . . .
C52 C 0.5551(3) 0.6740(2) 0.40569(19) 0.0236(8) Uani 1 1 d . . .
C53 C 0.6356(3) 0.5840(2) 0.37866(19) 0.0237(8) Uani 1 1 d . C .
C54 C 0.4481(3) 0.4694(2) 0.06809(19) 0.0260(8) Uani 1 1 d . C .
C55 C 0.0920(3) 0.5431(2) 0.1018(2) 0.0321(10) Uani 1 1 d . . .
C56 C 0.1180(3) 0.5779(2) 0.1706(2) 0.0310(9) Uani 1 1 d . . .
C57 C 0.2781(3) 0.3850(2) 0.06333(19) 0.0258(8) Uani 1 1 d . C .
C58 C 0.5693(3) 0.6267(2) 0.4638(2) 0.0257(8) Uani 1 1 d . . .
C59 C 0.2102(3) 0.6755(2) 0.1209(2) 0.0298(9) Uani 1 1 d . . .
C60 C 0.6596(3) 0.5871(2) 0.2675(2) 0.0253(8) Uani 1 1 d . C .
C61 C 0.6488(3) 0.5450(2) 0.32597(19) 0.0217(8) Uani 1 1 d . . .
C62 C 0.1798(3) 0.8425(2) 0.3345(2) 0.0293(9) Uani 1 1 d . . .
C63 C 0.6119(3) 0.9330(2) 0.4079(2) 0.0279(9) Uani 1 1 d . . .
H113 H 0.6793 0.9356 0.4409 0.033 Uiso 1 1 calc R . .
C64 C 0.1046(3) 0.8682(3) 0.0119(2) 0.0385(11) Uani 1 1 d . . .
H66 H 0.1150 0.9059 -0.0210 0.046 Uiso 1 1 calc R . .
H67 H 0.0431 0.8717 0.0243 0.046 Uiso 1 1 calc R . .
C65 C 0.3569(3) 0.8853(2) 0.4253(2) 0.0281(9) Uani 1 1 d . . .
C66 C 0.3102(3) 0.7255(2) 0.1239(2) 0.0300(9) Uani 1 1 d . C .
C67 C 0.5479(3) 0.4595(2) 0.18805(19) 0.0221(8) Uani 1 1 d . C 3
C68 C 0.1325(3) 0.4424(2) 0.0411(2) 0.0289(9) Uani 1 1 d . . .
C69 C 0.4244(3) 0.8884(2) 0.4954(2) 0.0282(9) Uani 1 1 d . . .
C70 C 0.6703(3) 0.9908(2) 0.2602(2) 0.0273(9) Uani 1 1 d . . .
C71 C 0.5789(3) 0.7514(2) 0.2939(2) 0.0276(9) Uani 1 1 d . C .
C72 C 0.2087(3) 0.4897(2) 0.3287(2) 0.0271(9) Uani 1 1 d . . .
C73 C 0.0290(3) 0.7906(3) 0.2408(2) 0.0342(10) Uani 1 1 d . . .
C74 C 0.4650(3) 0.4252(2) 0.12494(18) 0.0241(8) Uani 1 1 d . . .
C75 C 0.4850(3) 0.7417(2) 0.30858(19) 0.0256(8) Uani 1 1 d . . .
C76 C 0.2691(3) 0.6438(2) 0.3052(2) 0.0279(9) Uani 1 1 d . . .
C77 C 0.6455(3) 0.7045(2) 0.3236(2) 0.0266(8) Uani 1 1 d . C .
C78 C 0.7945(3) 0.3595(2) 0.2526(2) 0.0314(9) Uani 1 1 d . . .
C79 C 0.5149(3) 0.5481(2) 0.0774(2) 0.0303(9) Uani 1 1 d . . .
C80 C 0.1862(3) 0.5013(2) 0.0095(2) 0.0317(9) Uani 1 1 d . . .
C81 C 0.6122(3) 0.6697(2) 0.1505(2) 0.0304(9) Uani 1 1 d . . .
C82 C 0.6181(3) 0.5431(2) 0.1989(2) 0.0256(8) Uani 1 1 d . . .
C83 C 0.5271(3) 0.6819(2) 0.0944(2) 0.0309(9) Uani 1 1 d . C .
C84 C 0.0848(3) 0.4635(2) 0.0873(2) 0.0316(9) Uani 1 1 d . . .
C85 C 0.2990(3) 0.6370(2) 0.0263(2) 0.0322(9) Uani 1 1 d . C .
C86 C 0.7359(3) 1.0167(2) 0.2151(2) 0.0347(10) Uani 1 1 d . . .
H68 H 0.8127 1.0463 0.2441 0.042 Uiso 1 1 calc R . .
H69 H 0.7087 1.0543 0.1865 0.042 Uiso 1 1 calc R . .
C87 C 0.1937(3) 0.5845(2) 0.0239(2) 0.0332(10) Uani 1 1 d . . .
C88 C 0.1495(3) 0.6048(2) 0.0694(2) 0.0330(10) Uani 1 1 d . . .
C89 C 0.3480(3) 0.9670(3) 0.0239(2) 0.0363(10) Uani 1 1 d . . .
H70 H 0.4107 1.0178 0.0431 0.044 Uiso 1 1 calc R . .
H71 H 0.2896 0.9794 -0.0113 0.044 Uiso 1 1 calc R . .
C90 C 0.6004(3) 0.5854(2) 0.1417(2) 0.0280(9) Uani 1 1 d . C .
C91 C 0.0627(3) 0.8018(3) 0.3092(2) 0.0363(10) Uani 1 1 d . E .
C92 C 0.2863(3) 0.5025(2) 0.00315(19) 0.0318(9) Uani 1 1 d . C .
C93 C 0.4792(3) 0.7079(2) 0.3701(2) 0.0268(8) Uani 1 1 d . . .
C94 C 0.6727(3) 0.6702(2) 0.2731(2) 0.0285(9) Uani 1 1 d . . .
C95 C 0.1953(3) 0.6586(2) 0.1848(2) 0.0322(9) Uani 1 1 d . . .
C96 C 0.4976(3) 0.7671(2) 0.1763(2) 0.0297(9) Uani 1 1 d . C .
C97 C 0.4884(3) 0.9729(2) 0.1739(2) 0.0245(8) Uani 1 1 d . . .
H114 H 0.5227 0.9975 0.1438 0.029 Uiso 1 1 calc R . .
C98 C 0.6423(3) 0.7095(2) 0.2141(2) 0.0275(9) Uani 1 1 d . C .
C99 C 0.6553(3) 0.8322(2) 0.5537(2) 0.0355(10) Uani 1 1 d . . .
H27 H 0.5933 0.7857 0.5529 0.053 Uiso 1 1 calc R . .
H28 H 0.7184 0.8373 0.5945 0.053 Uiso 1 1 calc R . .
H29 H 0.6726 0.8245 0.5129 0.053 Uiso 1 1 calc R . .
C100 C 0.3859(3) 0.7407(2) 0.2516(2) 0.0296(9) Uani 1 1 d . C .
C101 C 0.7611(4) 0.2857(3) 0.2015(2) 0.0375(10) Uani 1 1 d . C .
C102 C 0.3354(4) 0.7811(3) 0.5542(2) 0.0395(11) Uani 1 1 d . . .
H30 H 0.2729 0.7558 0.5120 0.059 Uiso 1 1 calc R . .
H31 H 0.3120 0.7730 0.5934 0.059 Uiso 1 1 calc R . .
H32 H 0.3910 0.7566 0.5580 0.059 Uiso 1 1 calc R . .
C103 C 0.3325(3) 0.4449(2) 0.03052(19) 0.0285(9) Uani 1 1 d . . .
C104 C 0.4711(3) 0.7316(2) 0.1074(2) 0.0317(9) Uani 1 1 d . . .
C105 C 0.3827(4) 0.8715(2) 0.5528(2) 0.0350(10) Uani 1 1 d . . .
H72 H 0.3258 0.8957 0.5480 0.042 Uiso 1 1 calc R . .
H73 H 0.4429 0.8973 0.5966 0.042 Uiso 1 1 calc R . .
C106 C 0.6265(3) 0.9086(2) 0.5550(2) 0.0342(9) Uani 1 1 d . . .
H74 H 0.6150 0.9183 0.5982 0.041 Uiso 1 1 calc R . .
H75 H 0.6886 0.9550 0.5543 0.041 Uiso 1 1 calc R . .
C107 C 0.8192(3) 0.9881(3) 0.3715(2) 0.0397(11) Uani 1 1 d . . .
H76 H 0.8707 1.0269 0.3548 0.048 Uiso 0.592(11) 1 calc PR D 1
H77 H 0.8307 1.0120 0.4179 0.048 Uiso 0.592(11) 1 calc PR D 1
H78 H 0.8155 0.9447 0.4002 0.048 Uiso 0.408(11) 1 calc PR D 2
H79 H 0.8599 0.9802 0.3425 0.048 Uiso 0.408(11) 1 calc PR D 2
C108 C 0.3575(3) 0.5859(2) 0.01329(19) 0.0321(9) Uani 1 1 d . . .
C109 C 0.2451(3) 0.8600(2) 0.4021(2) 0.0293(9) Uani 1 1 d . . .
H115 H 0.2111 0.8544 0.4350 0.035 Uiso 1 1 calc R . .
C110 C -0.0842(3) 0.7482(3) 0.1899(2) 0.0443(12) Uani 1 1 d . . .
H80 H -0.0991 0.7812 0.1532 0.053 Uiso 1 1 calc R . .
H81 H -0.1370 0.7442 0.2130 0.053 Uiso 1 1 calc R . .
C111 C 0.3550(3) 0.7068(2) 0.0738(2) 0.0304(9) Uani 1 1 d . C .
C112 C 0.4682(3) 0.6082(2) 0.0481(2) 0.0324(9) Uani 1 1 d . C .
C113 C 0.5850(3) 0.7603(2) 0.2280(2) 0.0302(9) Uani 1 1 d . . .
C114 C 0.7309(4) 0.9459(3) 0.1688(2) 0.0418(11) Uani 1 1 d . . .
H33 H 0.7586 0.9088 0.1967 0.063 Uiso 1 1 calc R . .
H34 H 0.7753 0.9661 0.1410 0.063 Uiso 1 1 calc R . .
H35 H 0.6554 0.9174 0.1388 0.063 Uiso 1 1 calc R . .
C115 C 0.1841(4) 0.1410(3) -0.0333(2) 0.0462(12) Uani 1 1 d . . .
H98 H 0.1215 0.1282 -0.0736 0.055 Uiso 1 1 calc R . .
C116 C 0.3732(4) 0.2133(3) 0.0271(2) 0.0408(11) Uani 1 1 d . . .
H99 H 0.4407 0.2502 0.0283 0.049 Uiso 1 1 calc R . .
C117 C 0.2814(4) 0.1963(3) -0.0307(2) 0.0440(11) Uani 1 1 d . . .
H100 H 0.2852 0.2229 -0.0688 0.053 Uiso 1 1 calc R . .
C118 C 0.3666(4) 0.1767(3) 0.0828(2) 0.0429(11) Uani 1 1 d . . .
H101 H 0.4295 0.1888 0.1228 0.051 Uiso 1 1 calc R . .
C119 C 0.3985(3) 0.7585(2) 0.1888(2) 0.0315(9) Uani 1 1 d . . .
C120 C 0.0754(4) 0.7827(3) -0.0226(3) 0.0596(15) Uani 1 1 d . . .
H36 H 0.1366 0.7782 -0.0340 0.089 Uiso 1 1 calc R . .
H37 H 0.0114 0.7703 -0.0645 0.089 Uiso 1 1 calc R . .
H38 H 0.0594 0.7444 0.0084 0.089 Uiso 1 1 calc R . .
C121 C 0.1778(4) 0.1042(3) 0.0227(3) 0.0517(13) Uani 1 1 d . . .
H102 H 0.1109 0.0663 0.0213 0.062 Uiso 1 1 calc R . .
C122 C 0.8371(4) 0.4965(3) 0.3373(3) 0.0599(16) Uani 1 1 d . C .
H6 H 0.8502 0.5435 0.3668 0.072 Uiso 1 1 calc R . .
O5 O 0.3670(4) 0.5581(3) 0.1803(3) 0.0406(17) Uani 0.672(10) 1 d PD B 3
C123 C 0.2699(4) 0.1231(3) 0.0810(3) 0.0541(14) Uani 1 1 d . . .
H103 H 0.2658 0.0985 0.1200 0.065 Uiso 1 1 calc R . .
C124 C -0.0033(4) 0.7755(3) 0.3538(3) 0.0494(13) Uani 1 1 d . . .
H82 H 0.0268 0.8170 0.3947 0.059 Uiso 0.626(11) 1 calc PR E 1
H83 H -0.0787 0.7729 0.3286 0.059 Uiso 0.626(11) 1 calc PR E 1
H84 H -0.0617 0.7235 0.3306 0.059 Uiso 0.374(11) 1 calc PR E 2
H85 H 0.0443 0.7652 0.3967 0.059 Uiso 0.374(11) 1 calc PR E 2
C125 C 0.8566(4) 0.2615(3) 0.1986(3) 0.0585(15) Uani 1 1 d . . .
H39 H 0.9077 0.3062 0.1870 0.088 Uiso 1 1 calc R C .
H40 H 0.8294 0.2139 0.1638 0.088 Uiso 1 1 calc R . .
H41 H 0.8939 0.2489 0.2432 0.088 Uiso 1 1 calc R . .
C126 C 0.8999(4) 0.4115(4) 0.2829(3) 0.0653(17) Uani 1 1 d . C .
H7 H 0.9574 0.4005 0.2741 0.078 Uiso 1 1 calc R . .
C127 C -0.1016(4) 0.6643(4) 0.1583(3) 0.0612(15) Uani 1 1 d . . .
H42 H -0.0508 0.6677 0.1345 0.092 Uiso 1 1 calc R . .
H43 H -0.1764 0.6401 0.1259 0.092 Uiso 1 1 calc R . .
H44 H -0.0888 0.6308 0.1943 0.092 Uiso 1 1 calc R . .
C128 C 0.3820(4) 0.9071(3) -0.0096(3) 0.0505(13) Uani 1 1 d . . .
H45 H 0.4437 0.8979 0.0242 0.076 Uiso 1 1 calc R . .
H46 H 0.4030 0.9289 -0.0472 0.076 Uiso 1 1 calc R . .
H47 H 0.3210 0.8560 -0.0273 0.076 Uiso 1 1 calc R . .
C129 C 0.6792(4) 0.2136(3) 0.2155(3) 0.0635(16) Uani 1 1 d . . .
H48 H 0.7148 0.1972 0.2585 0.095 Uiso 1 1 calc R C .
H49 H 0.6514 0.1687 0.1782 0.095 Uiso 1 1 calc R . .
H50 H 0.6187 0.2288 0.2188 0.095 Uiso 1 1 calc R . .
C130 C 0.9211(4) 0.4797(4) 0.3261(4) 0.093(3) Uani 1 1 d . . .
H8 H 0.9938 0.5153 0.3482 0.112 Uiso 1 1 calc R C .
C131 C 0.0703(5) 0.0250(4) 0.2776(4) 0.049(2) Uani 0.766(8) 1 d P F 1
H9 H -0.0086 -0.0010 0.2639 0.074 Uiso 0.766(8) 1 calc PR F 1
H10 H 0.1003 0.0524 0.3248 0.074 Uiso 0.766(8) 1 calc PR F 1
H11 H 0.1032 -0.0159 0.2742 0.074 Uiso 0.766(8) 1 calc PR F 1
C132 C 0.0448(5) 0.1482(4) 0.2303(5) 0.054(2) Uani 0.766(8) 1 d P F 1
H12 H 0.0637 0.1846 0.1986 0.082 Uiso 0.766(8) 1 calc PR F 1
H13 H 0.0721 0.1790 0.2760 0.082 Uiso 0.766(8) 1 calc PR F 1
H14 H -0.0344 0.1228 0.2150 0.082 Uiso 0.766(8) 1 calc PR F 1
C133 C 0.7021(6) 0.3048(4) 0.1311(3) 0.0764(19) Uani 1 1 d . . .
H51 H 0.6412 0.3205 0.1329 0.115 Uiso 1 1 calc R C .
H52 H 0.6746 0.2569 0.0967 0.115 Uiso 1 1 calc R . .
H53 H 0.7530 0.3492 0.1191 0.115 Uiso 1 1 calc R . .
C134 C 0.0474(5) 0.0377(4) 0.1561(3) 0.0507(19) Uani 0.766(8) 1 d P F 1
H15 H -0.0315 0.0116 0.1420 0.076 Uiso 0.766(8) 1 calc PR F 1
H16 H 0.0808 -0.0033 0.1546 0.076 Uiso 0.766(8) 1 calc PR F 1
H17 H 0.0639 0.0758 0.1251 0.076 Uiso 0.766(8) 1 calc PR F 1
C135 C -0.0061(7) 0.7002(5) 0.3748(5) 0.058(3) Uani 0.626(11) 1 d P E 1
H54 H -0.0486 0.6882 0.4047 0.086 Uiso 0.626(11) 1 calc PR E 1
H55 H 0.0681 0.7020 0.3997 0.086 Uiso 0.626(11) 1 calc PR E 1
H56 H -0.0399 0.6582 0.3348 0.086 Uiso 0.626(11) 1 calc PR E 1
C136 C 0.8441(7) 0.9153(5) 0.3760(6) 0.066(3) Uani 0.592(11) 1 d P D 1
H57 H 0.9194 0.9274 0.4068 0.099 Uiso 0.592(11) 1 calc PR D 1
H58 H 0.8352 0.8918 0.3306 0.099 Uiso 0.592(11) 1 calc PR D 1
H59 H 0.7949 0.8768 0.3937 0.099 Uiso 0.592(11) 1 calc PR D 1
C137 C -0.0500(11) 0.8262(8) 0.3702(7) 0.048(4) Uani 0.374(11) 1 d P E 2
H60 H -0.0958 0.8000 0.3957 0.072 Uiso 0.374(11) 1 calc PR E 2
H61 H -0.0948 0.8396 0.3285 0.072 Uiso 0.672(10) 1 calc PR B 2
H62 H 0.0067 0.8757 0.3984 0.072 Uiso 0.374(11) 1 calc PR E 2
C138 C 0.8817(10) 1.0651(8) 0.4164(7) 0.058(4) Uani 0.408(11) 1 d P D 2
H63 H 0.8485 1.0707 0.4500 0.087 Uiso 0.408(11) 1 calc PR D 2
H64 H 0.8823 1.1092 0.3894 0.087 Uiso 0.408(11) 1 calc PR D 2
H65 H 0.9565 1.0671 0.4401 0.087 Uiso 0.408(11) 1 calc PR D 2
C139 C 0.0690(16) 0.1263(13) 0.3017(10) 0.046(6) Uiso 0.234(8) 1 d P F 2
H18 H 0.0937 0.1852 0.3057 0.068 Uiso 0.234(8) 1 calc PR F 2
H19 H 0.1084 0.1107 0.3442 0.068 Uiso 0.234(8) 1 calc PR F 2
H20 H -0.0091 0.1053 0.2933 0.068 Uiso 0.234(8) 1 calc PR F 2
C140 C 0.0319(16) 0.1149(13) 0.1774(11) 0.041(5) Uiso 0.234(8) 1 d P F 2
H21 H -0.0430 0.0986 0.1762 0.062 Uiso 0.234(8) 1 calc PR F 2
H22 H 0.0324 0.0929 0.1341 0.062 Uiso 0.234(8) 1 calc PR F 2
H23 H 0.0631 0.1739 0.1842 0.062 Uiso 0.234(8) 1 calc PR F 2
C141 C 0.045(2) -0.0054(15) 0.2305(15) 0.057(7) Uiso 0.234(8) 1 d P F 2
H24 H -0.0311 -0.0193 0.2255 0.086 Uiso 0.234(8) 1 calc PR F 2
H25 H 0.0851 -0.0205 0.2731 0.086 Uiso 0.234(8) 1 calc PR F 2
H26 H 0.0505 -0.0345 0.1919 0.086 Uiso 0.234(8) 1 calc PR F 2
N7 N 0.7122(2) 0.37600(18) 0.26341(16) 0.0236(7) Uani 1 1 d . C .
H109 H 0.146(3) 0.472(2) 0.345(2) 0.029(10) Uiso 1 1 d . . .
H108 H 0.633(3) 0.661(2) 0.5037(18) 0.012(9) Uiso 1 1 d . . .
H106 H 0.412(3) 0.579(2) 0.4691(19) 0.022(10) Uiso 1 1 d . . .
H107 H 0.370(6) 0.488(4) 0.390(4) 0.12(2) Uiso 1 1 d . . .
H111 H 0.389(10) 0.513(4) 0.189(5) 0.15(5) Uiso 0.672(10) 1 d PD B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H86 0.9500 . ?
C2 C3 1.3900 . ?
C2 H87 0.9500 . ?
C3 C4 1.3900 . ?
C3 H88 0.9500 . ?
C4 C5 1.3900 . ?
C4 H89 0.9500 . ?
C5 C6 1.3900 . ?
C5 H90 0.9500 . ?
C6 H91 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 H92 0.9500 . ?
C8 C9 1.3900 . ?
C8 H93 0.9500 . ?
C9 C10 1.3900 . ?
C9 H94 0.9500 . ?
C10 C11 1.3900 . ?
C10 H95 0.9500 . ?
C11 C12 1.3900 . ?
C11 H96 0.9500 . ?
C12 H97 0.9500 . ?
Ni1 N4 1.943(3) . ?
Ni1 N3 1.951(3) . ?
Ni1 N6 1.952(3) . ?
Ni1 N2 1.954(3) . ?
S1 C76 1.769(4) . ?
S1 C93 1.783(4) . ?
O1 C50 1.430(4) . ?
O1 H105 0.88(6) . ?
O2 C72 1.388(5) . ?
O2 H107 1.11(8) . ?
O3 C15 1.227(4) . ?
O4 C58 1.412(5) . ?
O4 H106 0.95(4) . ?
N1 C13 1.336(4) . ?
N1 C16 1.349(4) . ?
N2 C41 1.381(5) . ?
N2 C37 1.381(5) . ?
N3 C17 1.377(5) . ?
N3 C62 1.377(5) . ?
N4 C65 1.380(5) . ?
N4 C20 1.382(5) . ?
N6 C14 1.377(5) . ?
N6 C32 1.386(4) . ?
C13 C23 1.388(5) . ?
C13 C21 1.553(5) . ?
C14 C40 1.377(5) . ?
C14 C35 1.442(5) . ?
C15 C43 1.486(5) . ?
C15 C21 1.562(5) . ?
C16 C30 1.398(5) . ?
C16 C36 1.526(5) . ?
C17 C40 1.380(5) . ?
C17 C73 1.448(5) . ?
C18 C25 1.370(5) . ?
C18 C19 1.439(5) . ?
C18 C21 1.507(5) . ?
C19 C26 1.377(5) . ?
C19 C24 1.473(5) . ?
C20 C63 1.381(5) . ?
C20 C51 1.449(5) . ?
C21 C39 1.509(5) . ?
C22 C30 1.375(5) . ?
C22 C23 1.394(5) . ?
C22 H1 0.9500 . ?
C23 H2 0.9500 . ?
C24 C34 1.406(5) . ?
C24 C43 1.458(5) . ?
C25 C67 1.453(5) . ?
C25 C27 1.515(5) . ?
C26 C74 1.441(5) . ?
C26 C57 1.454(5) . ?
C27 C46 1.510(5) . ?
C27 C47 1.547(5) . ?
C27 C61 1.550(5) . ?
C28 C33 1.380(6) . ?
C28 C34 1.444(5) . ?
C28 C84 1.456(5) . ?
C29 C43 1.412(5) . ?
C29 C33 1.429(5) . ?
C29 C72 1.558(6) . ?
C30 H3 0.9500 . ?
C31 C35 1.352(5) . ?
C31 C32 1.443(5) . ?
C31 C89 1.504(5) . ?
C32 C97 1.378(5) . ?
C33 C44 1.438(5) . ?
C34 C48 1.435(5) . ?
C35 C64 1.497(6) . ?
C36 C140 1.424(19) . ?
C36 C132 1.483(7) . ?
C36 C131 1.490(7) . ?
C36 C141 1.52(2) . ?
C36 C134 1.596(8) . ?
C36 C139 1.80(2) . ?
C37 C63 1.376(5) . ?
C37 C49 1.442(5) . ?
C38 C95 1.409(6) . ?
C38 C100 1.448(6) . ?
C38 C76 1.477(5) . ?
C39 C46 1.322(5) . ?
C39 H4 0.9500 . ?
C40 H112 0.9500 . ?
C41 C97 1.375(5) . ?
C41 C70 1.442(5) . ?
C42 C77 1.365(5) . ?
C42 C52 1.424(5) . ?
C42 C53 1.431(5) . ?
C44 C56 1.400(5) . ?
C44 C45 1.417(6) . ?
C45 C76 1.379(5) . ?
C45 C72 1.583(5) . ?
C46 H5 0.9500 . ?
C47 N7 1.322(5) . ?
C47 C122 1.384(6) . ?
C48 C57 1.382(5) . ?
C48 C68 1.469(5) . ?
C49 C70 1.354(6) . ?
C49 C107 1.506(6) . ?
C50 C53 1.536(5) . ?
C50 C58 1.571(5) . ?
C50 H104 1.06(4) . ?
C51 C69 1.354(6) . ?
C51 C106 1.497(6) . ?
C52 C93 1.392(5) . ?
C52 C58 1.497(5) . ?
C53 C61 1.377(5) . ?
C54 C79 1.372(5) . ?
C54 C74 1.444(5) . ?
C54 C103 1.446(5) . ?
C55 C84 1.396(6) . ?
C55 C56 1.432(6) . ?
C55 C88 1.466(6) . ?
C56 C95 1.440(6) . ?
C57 C103 1.433(5) . ?
C58 H108 0.99(4) . ?
C59 C66 1.371(6) . ?
C59 C88 1.447(6) . ?
C59 C95 1.451(6) . ?
C60 C94 1.418(5) . ?
C60 C82 1.454(6) . ?
C60 C61 1.483(5) . ?
C62 C109 1.372(6) . ?
C62 C91 1.453(6) . ?
C63 H113 0.9500 . ?
C64 C120 1.524(7) . ?
C64 H66 0.9900 . ?
C64 H67 0.9900 . ?
C65 C109 1.377(5) . ?
C65 C69 1.449(6) . ?
C66 C119 1.449(6) . ?
C66 C111 1.463(6) . ?
C67 C74 1.397(5) . ?
C67 C82 1.453(5) . ?
C68 C80 1.403(6) . ?
C68 C84 1.439(6) . ?
C69 C105 1.502(5) . ?
C70 C86 1.509(5) . ?
C71 C75 1.397(5) . ?
C71 C113 1.425(5) . ?
C71 C77 1.439(5) . ?
C72 H109 1.00(4) . ?
C73 C91 1.344(6) . ?
C73 C110 1.506(6) . ?
C75 C93 1.457(5) . ?
C75 C100 1.491(5) . ?
C77 C94 1.415(6) . ?
C78 N7 1.348(5) . ?
C78 C126 1.376(6) . ?
C78 C101 1.505(6) . ?
C79 C90 1.435(6) . ?
C79 C112 1.464(6) . ?
C80 C92 1.433(6) . ?
C80 C87 1.456(6) . ?
C81 C98 1.356(6) . ?
C81 C83 1.446(6) . ?
C81 C90 1.447(6) . ?
C82 C90 1.429(5) . ?
C83 C104 1.416(6) . ?
C83 C112 1.426(6) . ?
C85 C111 1.387(6) . ?
C85 C87 1.448(6) . ?
C85 C108 1.464(6) . ?
C86 C114 1.528(6) . ?
C86 H68 0.9900 . ?
C86 H69 0.9900 . ?
C87 C88 1.385(6) . ?
C89 C128 1.522(6) . ?
C89 H70 0.9900 . ?
C89 H71 0.9900 . ?
C91 C124 1.503(6) . ?
C92 C103 1.410(5) . ?
C92 C108 1.456(6) . ?
C94 C98 1.447(5) . ?
C96 C113 1.379(6) . ?
C96 C104 1.437(6) . ?
C96 C119 1.448(6) . ?
C97 H114 0.9500 . ?
C98 C113 1.453(6) . ?
C99 C106 1.525(6) . ?
C99 H27 0.9800 . ?
C99 H28 0.9800 . ?
C99 H29 0.9800 . ?
C100 C119 1.420(5) . ?
C101 C129 1.529(6) . ?
C101 C125 1.535(6) . ?
C101 C133 1.544(7) . ?
C102 C105 1.529(6) . ?
C102 H30 0.9800 . ?
C102 H31 0.9800 . ?
C102 H32 0.9800 . ?
C104 C111 1.440(6) . ?
C105 H72 0.9900 . ?
C105 H73 0.9900 . ?
C106 H74 0.9900 . ?
C106 H75 0.9900 . ?
C107 C136 1.432(9) . ?
C107 C138 1.458(13) . ?
C107 H76 0.9900 . ?
C107 H77 0.9900 . ?
C107 H78 0.9900 . ?
C107 H79 0.9900 . ?
C108 C112 1.383(6) . ?
C109 H115 0.9500 . ?
C110 C127 1.517(7) . ?
C110 H80 0.9900 . ?
C110 H81 0.9900 . ?
C114 H33 0.9800 . ?
C114 H34 0.9800 . ?
C114 H35 0.9800 . ?
C115 C121 1.378(6) . ?
C115 C117 1.378(6) . ?
C115 H98 0.9500 . ?
C116 C118 1.372(6) . ?
C116 C117 1.380(6) . ?
C116 H99 0.9500 . ?
C117 H100 0.9500 . ?
C118 C123 1.366(7) . ?
C118 H101 0.9500 . ?
C120 H36 0.9800 . ?
C120 H37 0.9800 . ?
C120 H38 0.9800 . ?
C121 C123 1.386(7) . ?
C121 H102 0.9500 . ?
C122 C130 1.378(7) . ?
C122 H6 0.9500 . ?
O5 H110 0.941(10) . ?
O5 H111 0.941(11) . ?
O5 H110 0.941(10) . ?
O5 H111 0.941(11) . ?
C123 H103 0.9500 . ?
C124 C137 1.354(13) . ?
C124 C135 1.410(9) . ?
C124 H82 0.9900 . ?
C124 H83 0.9900 . ?
C124 H84 0.9900 . ?
C124 H85 0.9900 . ?
C125 H39 0.9800 . ?
C125 H40 0.9800 . ?
C125 H41 0.9800 . ?
C126 C130 1.374(8) . ?
C126 H7 0.9500 . ?
C127 H42 0.9800 . ?
C127 H43 0.9800 . ?
C127 H44 0.9800 . ?
C128 H45 0.9800 . ?
C128 H46 0.9800 . ?
C128 H47 0.9800 . ?
C129 H48 0.9800 . ?
C129 H49 0.9800 . ?
C129 H50 0.9800 . ?
C130 H8 0.9500 . ?
C131 H9 0.9800 . ?
C131 H10 0.9800 . ?
C131 H11 0.9800 . ?
C132 H12 0.9800 . ?
C132 H13 0.9800 . ?
C132 H14 0.9800 . ?
C133 H51 0.9800 . ?
C133 H52 0.9800 . ?
C133 H53 0.9800 . ?
C134 H15 0.9800 . ?
C134 H16 0.9800 . ?
C134 H17 0.9800 . ?
C135 H54 0.9800 . ?
C135 H55 0.9800 . ?
C135 H56 0.9800 . ?
C136 H57 0.9800 . ?
C136 H58 0.9800 . ?
C136 H59 0.9800 . ?
C137 H60 0.9800 . ?
C137 H61 0.9800 . ?
C137 H62 0.9800 . ?
C138 H63 0.9800 . ?
C138 H64 0.9800 . ?
C138 H65 0.9800 . ?
C139 H18 0.9800 . ?
C139 H19 0.9800 . ?
C139 H20 0.9800 . ?
C140 H21 0.9800 . ?
C140 H22 0.9800 . ?
C140 H23 0.9800 . ?
C141 H24 0.9800 . ?
C141 H25 0.9800 . ?
C141 H26 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
C2 C1 C6 120.0 . . ?
C2 C1 H86 120.0 . . ?
C6 C1 H86 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H87 120.0 . . ?
C3 C2 H87 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H88 120.0 . . ?
C2 C3 H88 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H89 120.0 . . ?
C3 C4 H89 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H90 120.0 . . ?
C6 C5 H90 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H91 120.0 . . ?
C1 C6 H91 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 H92 120.0 . . ?
C12 C7 H92 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H93 120.0 . . ?
C9 C8 H93 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H94 120.0 . . ?
C8 C9 H94 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H95 120.0 . . ?
C11 C10 H95 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H96 120.0 . . ?
C10 C11 H96 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H97 120.0 . . ?
C7 C12 H97 120.0 . . ?
N4 Ni1 N3 90.13(13) . . ?
N4 Ni1 N6 178.10(12) . . ?
N3 Ni1 N6 89.71(12) . . ?
N4 Ni1 N2 89.92(13) . . ?
N3 Ni1 N2 177.72(12) . . ?
N6 Ni1 N2 90.31(12) . . ?
C76 S1 C93 94.93(18) . . ?
C50 O1 H105 107(4) . . ?
C72 O2 H107 122(4) . . ?
C58 O4 H106 127(2) . . ?
C13 N1 C16 118.7(3) . . ?
C41 N2 C37 104.3(3) . . ?
C41 N2 Ni1 127.7(2) . . ?
C37 N2 Ni1 127.8(2) . . ?
C17 N3 C62 104.8(3) . . ?
C17 N3 Ni1 127.6(2) . . ?
C62 N3 Ni1 127.5(3) . . ?
C65 N4 C20 104.0(3) . . ?
C65 N4 Ni1 128.0(3) . . ?
C20 N4 Ni1 128.0(2) . . ?
C14 N6 C32 104.1(3) . . ?
C14 N6 Ni1 128.3(2) . . ?
C32 N6 Ni1 127.6(3) . . ?
N1 C13 C23 123.6(3) . . ?
N1 C13 C21 115.7(3) . . ?
C23 C13 C21 120.7(3) . . ?
C40 C14 N6 124.4(3) . . ?
C40 C14 C35 124.0(4) . . ?
N6 C14 C35 111.6(3) . . ?
O3 C15 C43 122.2(3) . . ?
O3 C15 C21 120.1(3) . . ?
C43 C15 C21 117.7(3) . . ?
N1 C16 C30 121.1(3) . . ?
N1 C16 C36 116.8(3) . . ?
C30 C16 C36 122.1(3) . . ?
N3 C17 C40 124.8(3) . . ?
N3 C17 C73 111.0(3) . . ?
C40 C17 C73 123.9(4) . . ?
C25 C18 C19 120.9(3) . . ?
C25 C18 C21 123.2(3) . . ?
C19 C18 C21 115.4(3) . . ?
C26 C19 C18 117.3(3) . . ?
C26 C19 C24 119.8(3) . . ?
C18 C19 C24 117.8(3) . . ?
C63 C20 N4 124.5(3) . . ?
C63 C20 C51 123.9(4) . . ?
N4 C20 C51 111.6(3) . . ?
C18 C21 C39 111.5(3) . . ?
C18 C21 C13 109.2(3) . . ?
C39 C21 C13 108.3(3) . . ?
C18 C21 C15 110.0(3) . . ?
C39 C21 C15 112.5(3) . . ?
C13 C21 C15 105.1(3) . . ?
C30 C22 C23 119.7(3) . . ?
C30 C22 H1 120.2 . . ?
C23 C22 H1 120.2 . . ?
C13 C23 C22 117.4(3) . . ?
C13 C23 H2 121.3 . . ?
C22 C23 H2 121.3 . . ?
C34 C24 C43 120.5(3) . . ?
C34 C24 C19 116.5(3) . . ?
C43 C24 C19 117.5(3) . . ?
C18 C25 C67 119.5(3) . . ?
C18 C25 C27 123.7(3) . . ?
C67 C25 C27 116.0(3) . . ?
C19 C26 C74 119.6(3) . . ?
C19 C26 C57 122.4(3) . . ?
C74 C26 C57 107.9(3) . . ?
C46 C27 C25 110.7(3) . . ?
C46 C27 C47 106.2(3) . . ?
C25 C27 C47 109.0(3) . . ?
C46 C27 C61 115.4(3) . . ?
C25 C27 C61 104.8(3) . . ?
C47 C27 C61 110.7(3) . . ?
C33 C28 C34 118.1(3) . . ?
C33 C28 C84 120.5(3) . . ?
C34 C28 C84 108.2(3) . . ?
C43 C29 C33 118.3(4) . . ?
C43 C29 C72 133.1(3) . . ?
C33 C29 C72 105.9(3) . . ?
C22 C30 C16 119.5(3) . . ?
C22 C30 H3 120.3 . . ?
C16 C30 H3 120.3 . . ?
C35 C31 C32 106.8(3) . . ?
C35 C31 C89 128.0(4) . . ?
C32 C31 C89 125.1(3) . . ?
C97 C32 N6 124.3(3) . . ?
C97 C32 C31 124.4(3) . . ?
N6 C32 C31 111.0(3) . . ?
C28 C33 C29 123.5(3) . . ?
C28 C33 C44 120.3(3) . . ?
C29 C33 C44 109.2(3) . . ?
C24 C34 C48 122.9(3) . . ?
C24 C34 C28 119.4(4) . . ?
C48 C34 C28 107.8(3) . . ?
C31 C35 C14 106.5(3) . . ?
C31 C35 C64 127.9(4) . . ?
C14 C35 C64 125.6(3) . . ?
C140 C36 C132 47.4(9) . . ?
C140 C36 C131 135.4(8) . . ?
C132 C36 C131 114.6(5) . . ?
C140 C36 C141 113.5(14) . . ?
C132 C36 C141 129.3(10) . . ?
C131 C36 C141 39.0(10) . . ?
C140 C36 C16 115.0(8) . . ?
C132 C36 C16 111.6(3) . . ?
C131 C36 C16 109.6(4) . . ?
C141 C36 C16 118.1(10) . . ?
C140 C36 C134 60.2(10) . . ?
C132 C36 C134 106.8(5) . . ?
C131 C36 C134 107.8(5) . . ?
C141 C36 C134 68.9(11) . . ?
C16 C36 C134 106.0(4) . . ?
C140 C36 C139 99.8(12) . . ?
C132 C36 C139 54.1(7) . . ?
C131 C36 C139 67.7(7) . . ?
C141 C36 C139 102.2(13) . . ?
C16 C36 C139 104.9(7) . . ?
C134 C36 C139 148.3(7) . . ?
C63 C37 N2 124.3(3) . . ?
C63 C37 C49 124.4(4) . . ?
N2 C37 C49 111.3(3) . . ?
C95 C38 C100 119.3(4) . . ?
C95 C38 C76 116.4(3) . . ?
C100 C38 C76 119.9(3) . . ?
C46 C39 C21 124.7(3) . . ?
C46 C39 H4 117.7 . . ?
C21 C39 H4 117.7 . . ?
C14 C40 C17 123.9(4) . . ?
C14 C40 H112 118.0 . . ?
C17 C40 H112 118.0 . . ?
C97 C41 N2 124.6(3) . . ?
C97 C41 C70 124.4(3) . . ?
N2 C41 C70 110.9(3) . . ?
C77 C42 C52 121.1(4) . . ?
C77 C42 C53 121.9(4) . . ?
C52 C42 C53 111.6(3) . . ?
C29 C43 C24 118.4(3) . . ?
C29 C43 C15 123.8(3) . . ?
C24 C43 C15 117.3(3) . . ?
C56 C44 C45 121.7(4) . . ?
C56 C44 C33 119.4(4) . . ?
C45 C44 C33 110.1(3) . . ?
C76 C45 C44 120.0(4) . . ?
C76 C45 C72 131.5(4) . . ?
C44 C45 C72 105.1(3) . . ?
C39 C46 C27 124.6(3) . . ?
C39 C46 H5 117.7 . . ?
C27 C46 H5 117.7 . . ?
N7 C47 C122 122.6(4) . . ?
N7 C47 C27 115.0(3) . . ?
C122 C47 C27 122.4(4) . . ?
C57 C48 C34 120.0(3) . . ?
C57 C48 C68 118.9(3) . . ?
C34 C48 C68 108.5(3) . . ?
C70 C49 C37 106.4(3) . . ?
C70 C49 C107 128.3(4) . . ?
C37 C49 C107 125.3(4) . . ?
O1 C50 C53 110.0(3) . . ?
O1 C50 C58 106.7(3) . . ?
C53 C50 C58 104.6(3) . . ?
O1 C50 H104 112(2) . . ?
C53 C50 H104 111(2) . . ?
C58 C50 H104 111(2) . . ?
C69 C51 C20 106.3(3) . . ?
C69 C51 C106 128.5(4) . . ?
C20 C51 C106 125.2(4) . . ?
C93 C52 C42 117.4(3) . . ?
C93 C52 C58 136.4(3) . . ?
C42 C52 C58 104.5(3) . . ?
C61 C53 C42 119.4(3) . . ?
C61 C53 C50 132.3(3) . . ?
C42 C53 C50 104.8(3) . . ?
C79 C54 C74 118.4(4) . . ?
C79 C54 C103 121.3(3) . . ?
C74 C54 C103 108.2(3) . . ?
C84 C55 C56 120.1(4) . . ?
C84 C55 C88 118.7(4) . . ?
C56 C55 C88 107.8(3) . . ?
C44 C56 C55 120.4(4) . . ?
C44 C56 C95 117.4(4) . . ?
C55 C56 C95 110.0(4) . . ?
C48 C57 C103 121.6(3) . . ?
C48 C57 C26 118.2(3) . . ?
C103 C57 C26 108.1(3) . . ?
O4 C58 C52 119.2(3) . . ?
O4 C58 C50 113.2(3) . . ?
C52 C58 C50 102.0(3) . . ?
O4 C58 H108 101.0(19) . . ?
C52 C58 H108 108.7(19) . . ?
C50 C58 H108 113(2) . . ?
C66 C59 C88 120.8(4) . . ?
C66 C59 C95 117.8(4) . . ?
C88 C59 C95 110.1(3) . . ?
C94 C60 C82 116.5(3) . . ?
C94 C60 C61 118.2(3) . . ?
C82 C60 C61 121.3(3) . . ?
C53 C61 C60 119.0(3) . . ?
C53 C61 C27 126.6(3) . . ?
C60 C61 C27 113.3(3) . . ?
C109 C62 N3 124.9(4) . . ?
C109 C62 C91 124.5(4) . . ?
N3 C62 C91 110.5(4) . . ?
C37 C63 C20 124.3(4) . . ?
C37 C63 H113 117.9 . . ?
C20 C63 H113 117.9 . . ?
C35 C64 C120 113.5(4) . . ?
C35 C64 H66 108.9 . . ?
C120 C64 H66 108.9 . . ?
C35 C64 H67 108.9 . . ?
C120 C64 H67 108.9 . . ?
H66 C64 H67 107.7 . . ?
C109 C65 N4 124.2(4) . . ?
C109 C65 C69 123.9(3) . . ?
N4 C65 C69 111.4(3) . . ?
C59 C66 C119 120.7(4) . . ?
C59 C66 C111 119.2(4) . . ?
C119 C66 C111 108.5(4) . . ?
C74 C67 C82 120.0(3) . . ?
C74 C67 C25 116.9(3) . . ?
C82 C67 C25 119.3(3) . . ?
C80 C68 C84 120.6(4) . . ?
C80 C68 C48 119.4(4) . . ?
C84 C68 C48 107.1(3) . . ?
C51 C69 C65 106.7(3) . . ?
C51 C69 C105 128.6(4) . . ?
C65 C69 C105 124.6(4) . . ?
C49 C70 C41 107.0(3) . . ?
C49 C70 C86 128.2(4) . . ?
C41 C70 C86 124.7(4) . . ?
C75 C71 C113 123.8(4) . . ?
C75 C71 C77 119.0(3) . . ?
C113 C71 C77 106.4(4) . . ?
O2 C72 C29 119.9(3) . . ?
O2 C72 C45 115.9(3) . . ?
C29 C72 C45 99.4(3) . . ?
O2 C72 H109 103(2) . . ?
C29 C72 H109 110(2) . . ?
C45 C72 H109 108(2) . . ?
C91 C73 C17 106.6(4) . . ?
C91 C73 C110 128.5(4) . . ?
C17 C73 C110 124.9(4) . . ?
C67 C74 C26 120.2(3) . . ?
C67 C74 C54 122.2(3) . . ?
C26 C74 C54 107.8(3) . . ?
C71 C75 C93 117.3(3) . . ?
C71 C75 C100 117.6(3) . . ?
C93 C75 C100 122.1(3) . . ?
C45 C76 C38 119.6(4) . . ?
C45 C76 S1 123.6(3) . . ?
C38 C76 S1 116.4(3) . . ?
C42 C77 C94 120.0(4) . . ?
C42 C77 C71 119.5(3) . . ?
C94 C77 C71 109.8(3) . . ?
N7 C78 C126 120.7(4) . . ?
N7 C78 C101 115.3(4) . . ?
C126 C78 C101 123.8(4) . . ?
C54 C79 C90 120.9(3) . . ?
C54 C79 C112 119.3(4) . . ?
C90 C79 C112 108.6(4) . . ?
C68 C80 C92 120.8(4) . . ?
C68 C80 C87 119.3(4) . . ?
C92 C80 C87 107.8(4) . . ?
C98 C81 C83 120.2(4) . . ?
C98 C81 C90 119.3(3) . . ?
C83 C81 C90 108.0(4) . . ?
C90 C82 C67 116.7(3) . . ?
C90 C82 C60 119.7(3) . . ?
C67 C82 C60 116.6(3) . . ?
C104 C83 C112 119.8(4) . . ?
C104 C83 C81 119.3(4) . . ?
C112 C83 C81 108.8(4) . . ?
C55 C84 C68 120.5(4) . . ?
C55 C84 C28 119.1(4) . . ?
C68 C84 C28 108.2(3) . . ?
C111 C85 C87 120.2(4) . . ?
C111 C85 C108 119.7(4) . . ?
C87 C85 C108 107.6(3) . . ?
C70 C86 C114 113.0(3) . . ?
C70 C86 H68 109.0 . . ?
C114 C86 H68 109.0 . . ?
C70 C86 H69 109.0 . . ?
C114 C86 H69 109.0 . . ?
H68 C86 H69 107.8 . . ?
C88 C87 C85 119.4(4) . . ?
C88 C87 C80 119.8(4) . . ?
C85 C87 C80 108.4(4) . . ?
C87 C88 C59 120.3(4) . . ?
C87 C88 C55 121.0(4) . . ?
C59 C88 C55 106.1(4) . . ?
C31 C89 C128 113.0(3) . . ?
C31 C89 H70 109.0 . . ?
C128 C89 H70 109.0 . . ?
C31 C89 H71 109.0 . . ?
C128 C89 H71 109.0 . . ?
H70 C89 H71 107.8 . . ?
C82 C90 C79 121.8(3) . . ?
C82 C90 C81 121.0(4) . . ?
C79 C90 C81 107.3(3) . . ?
C73 C91 C62 107.0(3) . . ?
C73 C91 C124 128.4(4) . . ?
C62 C91 C124 124.5(4) . . ?
C103 C92 C80 119.5(4) . . ?
C103 C92 C108 118.5(4) . . ?
C80 C92 C108 109.0(4) . . ?
C52 C93 C75 120.7(3) . . ?
C52 C93 S1 120.3(3) . . ?
C75 C93 S1 117.8(3) . . ?
C77 C94 C60 119.2(3) . . ?
C77 C94 C98 106.5(3) . . ?
C60 C94 C98 122.5(4) . . ?
C38 C95 C56 121.7(3) . . ?
C38 C95 C59 122.8(4) . . ?
C56 C95 C59 105.8(4) . . ?
C113 C96 C104 120.1(4) . . ?
C113 C96 C119 118.9(4) . . ?
C104 C96 C119 109.5(3) . . ?
C41 C97 C32 124.6(3) . . ?
C41 C97 H114 117.7 . . ?
C32 C97 H114 117.7 . . ?
C81 C98 C94 120.3(4) . . ?
C81 C98 C113 120.9(4) . . ?
C94 C98 C113 107.5(3) . . ?
C106 C99 H27 109.5 . . ?
C106 C99 H28 109.5 . . ?
H27 C99 H28 109.5 . . ?
C106 C99 H29 109.5 . . ?
H27 C99 H29 109.5 . . ?
H28 C99 H29 109.5 . . ?
C119 C100 C38 117.4(4) . . ?
C119 C100 C75 116.8(4) . . ?
C38 C100 C75 119.7(3) . . ?
C78 C101 C129 111.2(4) . . ?
C78 C101 C125 113.8(4) . . ?
C129 C101 C125 108.7(4) . . ?
C78 C101 C133 106.7(4) . . ?
C129 C101 C133 106.8(5) . . ?
C125 C101 C133 109.3(4) . . ?
C105 C102 H30 109.5 . . ?
C105 C102 H31 109.5 . . ?
H30 C102 H31 109.5 . . ?
C105 C102 H32 109.5 . . ?
H30 C102 H32 109.5 . . ?
H31 C102 H32 109.5 . . ?
C92 C103 C57 119.7(4) . . ?
C92 C103 C54 119.9(3) . . ?
C57 C103 C54 108.0(3) . . ?
C83 C104 C96 119.4(4) . . ?
C83 C104 C111 119.4(4) . . ?
C96 C104 C111 107.8(4) . . ?
C69 C105 C102 112.3(3) . . ?
C69 C105 H72 109.1 . . ?
C102 C105 H72 109.1 . . ?
C69 C105 H73 109.1 . . ?
C102 C105 H73 109.1 . . ?
H72 C105 H73 107.9 . . ?
C51 C106 C99 113.2(3) . . ?
C51 C106 H74 108.9 . . ?
C99 C106 H74 108.9 . . ?
C51 C106 H75 108.9 . . ?
C99 C106 H75 108.9 . . ?
H74 C106 H75 107.7 . . ?
C136 C107 C138 127.0(7) . . ?
C136 C107 C49 114.5(5) . . ?
C138 C107 C49 117.0(6) . . ?
C136 C107 H76 108.6 . . ?
C138 C107 H76 65.3 . . ?
C49 C107 H76 108.6 . . ?
C136 C107 H77 108.6 . . ?
C138 C107 H77 42.6 . . ?
C49 C107 H77 108.6 . . ?
H76 C107 H77 107.6 . . ?
C136 C107 H78 42.3 . . ?
C138 C107 H78 108.0 . . ?
C49 C107 H78 108.0 . . ?
H76 C107 H78 141.1 . . ?
H77 C107 H78 72.0 . . ?
C136 C107 H79 65.5 . . ?
C138 C107 H79 108.0 . . ?
C49 C107 H79 108.0 . . ?
H76 C107 H79 48.2 . . ?
H77 C107 H79 141.4 . . ?
H78 C107 H79 107.3 . . ?
C112 C108 C92 121.0(4) . . ?
C112 C108 C85 119.5(4) . . ?
C92 C108 C85 107.2(4) . . ?
C62 C109 C65 124.2(4) . . ?
C62 C109 H115 117.9 . . ?
C65 C109 H115 117.9 . . ?
C73 C110 C127 113.5(4) . . ?
C73 C110 H80 108.9 . . ?
C127 C110 H80 108.9 . . ?
C73 C110 H81 108.9 . . ?
C127 C110 H81 108.9 . . ?
H80 C110 H81 107.7 . . ?
C85 C111 C104 120.4(4) . . ?
C85 C111 C66 120.0(4) . . ?
C104 C111 C66 107.4(3) . . ?
C108 C112 C83 121.1(4) . . ?
C108 C112 C79 119.9(4) . . ?
C83 C112 C79 107.1(4) . . ?
C96 C113 C71 119.5(4) . . ?
C96 C113 C98 119.6(4) . . ?
C71 C113 C98 108.3(3) . . ?
C86 C114 H33 109.5 . . ?
C86 C114 H34 109.5 . . ?
H33 C114 H34 109.5 . . ?
C86 C114 H35 109.5 . . ?
H33 C114 H35 109.5 . . ?
H34 C114 H35 109.5 . . ?
C121 C115 C117 119.8(5) . . ?
C121 C115 H98 120.1 . . ?
C117 C115 H98 120.1 . . ?
C118 C116 C117 119.7(4) . . ?
C118 C116 H99 120.2 . . ?
C117 C116 H99 120.2 . . ?
C115 C117 C116 120.3(4) . . ?
C115 C117 H100 119.8 . . ?
C116 C117 H100 119.8 . . ?
C123 C118 C116 120.3(4) . . ?
C123 C118 H101 119.8 . . ?
C116 C118 H101 119.8 . . ?
C100 C119 C96 122.8(4) . . ?
C100 C119 C66 122.0(4) . . ?
C96 C119 C66 106.4(4) . . ?
C64 C120 H36 109.5 . . ?
C64 C120 H37 109.5 . . ?
H36 C120 H37 109.5 . . ?
C64 C120 H38 109.5 . . ?
H36 C120 H38 109.5 . . ?
H37 C120 H38 109.5 . . ?
C115 C121 C123 119.4(4) . . ?
C115 C121 H102 120.3 . . ?
C123 C121 H102 120.3 . . ?
C130 C122 C47 117.5(5) . . ?
C130 C122 H6 121.2 . . ?
C47 C122 H6 121.2 . . ?
H110 O5 H111 104.4(15) . . ?
H110 O5 H110 0(10) . . ?
H111 O5 H110 104.4(15) . . ?
H110 O5 H111 104.4(15) . . ?
H111 O5 H111 0(10) . . ?
H110 O5 H111 104.4(15) . . ?
C118 C123 C121 120.4(4) . . ?
C118 C123 H103 119.8 . . ?
C121 C123 H103 119.8 . . ?
C137 C124 C135 127.9(7) . . ?
C137 C124 C91 117.8(6) . . ?
C135 C124 C91 114.3(5) . . ?
C137 C124 H82 52.5 . . ?
C135 C124 H82 108.7 . . ?
C91 C124 H82 108.7 . . ?
C137 C124 H83 55.4 . . ?
C135 C124 H83 108.7 . . ?
C91 C124 H83 108.7 . . ?
H82 C124 H83 107.6 . . ?
C137 C124 H84 107.9 . . ?
C135 C124 H84 55.3 . . ?
C91 C124 H84 107.9 . . ?
H82 C124 H84 143.4 . . ?
H83 C124 H84 58.8 . . ?
C137 C124 H85 107.9 . . ?
C135 C124 H85 52.4 . . ?
C91 C124 H85 107.9 . . ?
H82 C124 H85 61.8 . . ?
H83 C124 H85 143.4 . . ?
H84 C124 H85 107.2 . . ?
C101 C125 H39 109.5 . . ?
C101 C125 H40 109.5 . . ?
H39 C125 H40 109.5 . . ?
C101 C125 H41 109.5 . . ?
H39 C125 H41 109.5 . . ?
H40 C125 H41 109.5 . . ?
C130 C126 C78 119.2(4) . . ?
C130 C126 H7 120.4 . . ?
C78 C126 H7 120.4 . . ?
C110 C127 H42 109.5 . . ?
C110 C127 H43 109.5 . . ?
H42 C127 H43 109.5 . . ?
C110 C127 H44 109.5 . . ?
H42 C127 H44 109.5 . . ?
H43 C127 H44 109.5 . . ?
C89 C128 H45 109.5 . . ?
C89 C128 H46 109.5 . . ?
H45 C128 H46 109.5 . . ?
C89 C128 H47 109.5 . . ?
H45 C128 H47 109.5 . . ?
H46 C128 H47 109.5 . . ?
C101 C129 H48 109.5 . . ?
C101 C129 H49 109.5 . . ?
H48 C129 H49 109.5 . . ?
C101 C129 H50 109.5 . . ?
H48 C129 H50 109.5 . . ?
H49 C129 H50 109.5 . . ?
C126 C130 C122 120.2(5) . . ?
C126 C130 H8 119.9 . . ?
C122 C130 H8 119.9 . . ?
C36 C131 H9 109.5 . . ?
C36 C131 H10 109.5 . . ?
C36 C131 H11 109.5 . . ?
C36 C132 H12 109.5 . . ?
C36 C132 H13 109.5 . . ?
C36 C132 H14 109.5 . . ?
C101 C133 H51 109.5 . . ?
C101 C133 H52 109.5 . . ?
H51 C133 H52 109.5 . . ?
C101 C133 H53 109.5 . . ?
H51 C133 H53 109.5 . . ?
H52 C133 H53 109.5 . . ?
C36 C134 H15 109.5 . . ?
C36 C134 H16 109.5 . . ?
C36 C134 H17 109.5 . . ?
C124 C135 H54 109.5 . . ?
C124 C135 H55 109.5 . . ?
C124 C135 H56 109.5 . . ?
C107 C136 H57 109.5 . . ?
C107 C136 H58 109.5 . . ?
C107 C136 H59 109.5 . . ?
C124 C137 H60 109.5 . . ?
C124 C137 H61 109.5 . . ?
H60 C137 H61 109.5 . . ?
C124 C137 H62 109.5 . . ?
H60 C137 H62 109.5 . . ?
H61 C137 H62 109.5 . . ?
C107 C138 H63 109.5 . . ?
C107 C138 H64 109.5 . . ?
H63 C138 H64 109.5 . . ?
C107 C138 H65 109.5 . . ?
H63 C138 H65 109.5 . . ?
H64 C138 H65 109.5 . . ?
C36 C139 H18 109.5 . . ?
C36 C139 H19 109.5 . . ?
H18 C139 H19 109.5 . . ?
C36 C139 H20 109.5 . . ?
H18 C139 H20 109.5 . . ?
H19 C139 H20 109.5 . . ?
C36 C140 H21 109.5 . . ?
C36 C140 H22 109.5 . . ?
H21 C140 H22 109.5 . . ?
C36 C140 H23 109.5 . . ?
H21 C140 H23 109.5 . . ?
H22 C140 H23 109.5 . . ?
C36 C141 H24 109.5 . . ?
C36 C141 H25 109.5 . . ?
H24 C141 H25 109.5 . . ?
C36 C141 H26 109.5 . . ?
H24 C141 H26 109.5 . . ?
H25 C141 H26 109.5 . . ?
C47 N7 C78 119.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
N4 Ni1 N2 C41 -173.6(3) . . . . ?
N3 Ni1 N2 C41 95(3) . . . . ?
N6 Ni1 N2 C41 4.5(3) . . . . ?
N4 Ni1 N2 C37 11.3(3) . . . . ?
N3 Ni1 N2 C37 -80(3) . . . . ?
N6 Ni1 N2 C37 -170.6(3) . . . . ?
N4 Ni1 N3 C17 -169.5(3) . . . . ?
N6 Ni1 N3 C17 12.4(3) . . . . ?
N2 Ni1 N3 C17 -78(3) . . . . ?
N4 Ni1 N3 C62 6.3(3) . . . . ?
N6 Ni1 N3 C62 -171.8(3) . . . . ?
N2 Ni1 N3 C62 98(3) . . . . ?
N3 Ni1 N4 C65 -9.7(3) . . . . ?
N6 Ni1 N4 C65 75(4) . . . . ?
N2 Ni1 N4 C65 172.5(3) . . . . ?
N3 Ni1 N4 C20 167.7(3) . . . . ?
N6 Ni1 N4 C20 -107(4) . . . . ?
N2 Ni1 N4 C20 -10.0(3) . . . . ?
N4 Ni1 N6 C14 -92(4) . . . . ?
N3 Ni1 N6 C14 -6.8(3) . . . . ?
N2 Ni1 N6 C14 170.9(3) . . . . ?
N4 Ni1 N6 C32 88(4) . . . . ?
N3 Ni1 N6 C32 173.4(3) . . . . ?
N2 Ni1 N6 C32 -8.8(3) . . . . ?
C16 N1 C13 C23 1.9(5) . . . . ?
C16 N1 C13 C21 -177.9(3) . . . . ?
C32 N6 C14 C40 179.1(3) . . . . ?
Ni1 N6 C14 C40 -0.7(5) . . . . ?
C32 N6 C14 C35 -1.1(4) . . . . ?
Ni1 N6 C14 C35 179.1(2) . . . . ?
C13 N1 C16 C30 0.1(5) . . . . ?
C13 N1 C16 C36 -179.4(3) . . . . ?
C62 N3 C17 C40 172.2(4) . . . . ?
Ni1 N3 C17 C40 -11.3(5) . . . . ?
C62 N3 C17 C73 -2.0(4) . . . . ?
Ni1 N3 C17 C73 174.5(3) . . . . ?
C25 C18 C19 C26 21.4(5) . . . . ?
C21 C18 C19 C26 -166.2(3) . . . . ?
C25 C18 C19 C24 -133.6(3) . . . . ?
C21 C18 C19 C24 38.8(4) . . . . ?
C65 N4 C20 C63 -177.7(3) . . . . ?
Ni1 N4 C20 C63 4.3(5) . . . . ?
C65 N4 C20 C51 0.0(4) . . . . ?
Ni1 N4 C20 C51 -178.0(2) . . . . ?
C25 C18 C21 C39 -4.5(5) . . . . ?
C19 C18 C21 C39 -176.7(3) . . . . ?
C25 C18 C21 C13 -124.1(3) . . . . ?
C19 C18 C21 C13 63.7(4) . . . . ?
C25 C18 C21 C15 121.1(3) . . . . ?
C19 C18 C21 C15 -51.1(4) . . . . ?
N1 C13 C21 C18 -103.0(3) . . . . ?
C23 C13 C21 C18 77.2(4) . . . . ?
N1 C13 C21 C39 135.4(3) . . . . ?
C23 C13 C21 C39 -44.4(4) . . . . ?
N1 C13 C21 C15 14.9(4) . . . . ?
C23 C13 C21 C15 -164.8(3) . . . . ?
O3 C15 C21 C18 -160.0(3) . . . . ?
C43 C15 C21 C18 22.6(4) . . . . ?
O3 C15 C21 C39 -35.0(4) . . . . ?
C43 C15 C21 C39 147.6(3) . . . . ?
O3 C15 C21 C13 82.6(4) . . . . ?
C43 C15 C21 C13 -94.8(3) . . . . ?
N1 C13 C23 C22 -2.0(5) . . . . ?
C21 C13 C23 C22 177.8(3) . . . . ?
C30 C22 C23 C13 0.0(5) . . . . ?
C26 C19 C24 C34 4.6(5) . . . . ?
C18 C19 C24 C34 159.0(3) . . . . ?
C26 C19 C24 C43 -149.3(3) . . . . ?
C18 C19 C24 C43 5.1(4) . . . . ?
C19 C18 C25 C67 -3.7(5) . . . . ?
C21 C18 C25 C67 -175.4(3) . . . . ?
C19 C18 C25 C27 165.4(3) . . . . ?
C21 C18 C25 C27 -6.4(5) . . . . ?
C18 C19 C26 C74 -18.8(5) . . . . ?
C24 C19 C26 C74 135.7(3) . . . . ?
C18 C19 C26 C57 -160.0(3) . . . . ?
C24 C19 C26 C57 -5.5(5) . . . . ?
C18 C25 C27 C46 13.2(5) . . . . ?
C67 C25 C27 C46 -177.4(3) . . . . ?
C18 C25 C27 C47 129.6(3) . . . . ?
C67 C25 C27 C47 -60.9(4) . . . . ?
C18 C25 C27 C61 -111.8(4) . . . . ?
C67 C25 C27 C61 57.6(4) . . . . ?
C23 C22 C30 C16 1.8(6) . . . . ?
N1 C16 C30 C22 -1.9(6) . . . . ?
C36 C16 C30 C22 177.5(4) . . . . ?
C14 N6 C32 C97 -172.8(3) . . . . ?
Ni1 N6 C32 C97 7.1(5) . . . . ?
C14 N6 C32 C31 2.3(4) . . . . ?
Ni1 N6 C32 C31 -177.9(2) . . . . ?
C35 C31 C32 C97 172.4(3) . . . . ?
C89 C31 C32 C97 -4.4(6) . . . . ?
C35 C31 C32 N6 -2.7(4) . . . . ?
C89 C31 C32 N6 -179.4(3) . . . . ?
C34 C28 C33 C29 -10.7(5) . . . . ?
C84 C28 C33 C29 -147.3(4) . . . . ?
C34 C28 C33 C44 136.7(3) . . . . ?
C84 C28 C33 C44 0.1(5) . . . . ?
C43 C29 C33 C28 6.4(5) . . . . ?
C72 C29 C33 C28 170.1(3) . . . . ?
C43 C29 C33 C44 -144.1(3) . . . . ?
C72 C29 C33 C44 19.6(4) . . . . ?
C43 C24 C34 C48 151.9(3) . . . . ?
C19 C24 C34 C48 -1.3(5) . . . . ?
C43 C24 C34 C28 10.3(5) . . . . ?
C19 C24 C34 C28 -142.8(3) . . . . ?
C33 C28 C34 C24 2.1(5) . . . . ?
C84 C28 C34 C24 143.6(3) . . . . ?
C33 C28 C34 C48 -144.6(3) . . . . ?
C84 C28 C34 C48 -3.2(4) . . . . ?
C32 C31 C35 C14 1.8(4) . . . . ?
C89 C31 C35 C14 178.5(4) . . . . ?
C32 C31 C35 C64 -176.8(4) . . . . ?
C89 C31 C35 C64 -0.2(7) . . . . ?
C40 C14 C35 C31 179.3(4) . . . . ?
N6 C14 C35 C31 -0.5(4) . . . . ?
C40 C14 C35 C64 -2.1(6) . . . . ?
N6 C14 C35 C64 178.2(4) . . . . ?
N1 C16 C36 C140 55.5(11) . . . . ?
C30 C16 C36 C140 -124.0(11) . . . . ?
N1 C16 C36 C132 3.7(6) . . . . ?
C30 C16 C36 C132 -175.8(5) . . . . ?
N1 C16 C36 C131 -124.3(5) . . . . ?
C30 C16 C36 C131 56.2(6) . . . . ?
N1 C16 C36 C141 -166.1(13) . . . . ?
C30 C16 C36 C141 14.4(14) . . . . ?
N1 C16 C36 C134 119.6(4) . . . . ?
C30 C16 C36 C134 -59.9(5) . . . . ?
N1 C16 C36 C139 -53.1(8) . . . . ?
C30 C16 C36 C139 127.4(8) . . . . ?
C41 N2 C37 C63 176.9(3) . . . . ?
Ni1 N2 C37 C63 -7.1(5) . . . . ?
C41 N2 C37 C49 -1.1(4) . . . . ?
Ni1 N2 C37 C49 174.9(2) . . . . ?
C18 C21 C39 C46 7.9(5) . . . . ?
C13 C21 C39 C46 128.0(4) . . . . ?
C15 C21 C39 C46 -116.3(4) . . . . ?
N6 C14 C40 C17 6.3(6) . . . . ?
C35 C14 C40 C17 -173.4(4) . . . . ?
N3 C17 C40 C14 -0.2(6) . . . . ?
C73 C17 C40 C14 173.3(4) . . . . ?
C37 N2 C41 C97 178.2(3) . . . . ?
Ni1 N2 C41 C97 2.2(5) . . . . ?
C37 N2 C41 C70 0.4(4) . . . . ?
Ni1 N2 C41 C70 -175.6(2) . . . . ?
C33 C29 C43 C24 6.3(5) . . . . ?
C72 C29 C43 C24 -152.1(4) . . . . ?
C33 C29 C43 C15 177.3(3) . . . . ?
C72 C29 C43 C15 18.9(6) . . . . ?
C34 C24 C43 C29 -14.6(5) . . . . ?
C19 C24 C43 C29 138.3(3) . . . . ?
C34 C24 C43 C15 173.8(3) . . . . ?
C19 C24 C43 C15 -33.3(4) . . . . ?
O3 C15 C43 C29 29.5(5) . . . . ?
C21 C15 C43 C29 -153.1(3) . . . . ?
O3 C15 C43 C24 -159.3(3) . . . . ?
C21 C15 C43 C24 18.0(4) . . . . ?
C28 C33 C44 C56 -2.8(5) . . . . ?
C29 C33 C44 C56 148.8(3) . . . . ?
C28 C33 C44 C45 -150.9(3) . . . . ?
C29 C33 C44 C45 0.7(4) . . . . ?
C56 C44 C45 C76 -5.9(6) . . . . ?
C33 C44 C45 C76 141.4(4) . . . . ?
C56 C44 C45 C72 -167.5(3) . . . . ?
C33 C44 C45 C72 -20.3(4) . . . . ?
C21 C39 C46 C27 -0.3(6) . . . . ?
C25 C27 C46 C39 -10.0(5) . . . . ?
C47 C27 C46 C39 -128.2(4) . . . . ?
C61 C27 C46 C39 108.8(4) . . . . ?
C46 C27 C47 N7 84.4(4) . . . . ?
C25 C27 C47 N7 -34.9(4) . . . . ?
C61 C27 C47 N7 -149.6(3) . . . . ?
C46 C27 C47 C122 -94.2(5) . . . . ?
C25 C27 C47 C122 146.5(4) . . . . ?
C61 C27 C47 C122 31.8(5) . . . . ?
C24 C34 C48 C57 -1.4(5) . . . . ?
C28 C34 C48 C57 143.9(3) . . . . ?
C24 C34 C48 C68 -142.9(3) . . . . ?
C28 C34 C48 C68 2.4(4) . . . . ?
C63 C37 C49 C70 -176.7(4) . . . . ?
N2 C37 C49 C70 1.4(4) . . . . ?
C63 C37 C49 C107 3.3(6) . . . . ?
N2 C37 C49 C107 -178.7(4) . . . . ?
C63 C20 C51 C69 176.9(3) . . . . ?
N4 C20 C51 C69 -0.8(4) . . . . ?
C63 C20 C51 C106 -6.0(6) . . . . ?
N4 C20 C51 C106 176.4(3) . . . . ?
C77 C42 C52 C93 20.4(5) . . . . ?
C53 C42 C52 C93 -134.2(4) . . . . ?
C77 C42 C52 C58 -172.3(3) . . . . ?
C53 C42 C52 C58 33.2(4) . . . . ?
C77 C42 C53 C61 -8.8(5) . . . . ?
C52 C42 C53 C61 145.6(3) . . . . ?
C77 C42 C53 C50 -170.3(3) . . . . ?
C52 C42 C53 C50 -15.9(4) . . . . ?
O1 C50 C53 C61 -50.6(5) . . . . ?
C58 C50 C53 C61 -164.9(4) . . . . ?
O1 C50 C53 C42 107.5(3) . . . . ?
C58 C50 C53 C42 -6.8(4) . . . . ?
C45 C44 C56 C55 149.2(4) . . . . ?
C33 C44 C56 C55 5.0(5) . . . . ?
C45 C44 C56 C95 10.5(5) . . . . ?
C33 C44 C56 C95 -133.8(4) . . . . ?
C84 C55 C56 C44 -4.4(6) . . . . ?
C88 C55 C56 C44 -144.7(4) . . . . ?
C84 C55 C56 C95 137.1(4) . . . . ?
C88 C55 C56 C95 -3.2(4) . . . . ?
C34 C48 C57 C103 -137.3(4) . . . . ?
C68 C48 C57 C103 0.4(6) . . . . ?
C34 C48 C57 C26 0.8(5) . . . . ?
C68 C48 C57 C26 138.4(4) . . . . ?
C19 C26 C57 C48 2.7(5) . . . . ?
C74 C26 C57 C48 -142.3(3) . . . . ?
C19 C26 C57 C103 145.9(3) . . . . ?
C74 C26 C57 C103 0.9(4) . . . . ?
C93 C52 C58 O4 3.5(7) . . . . ?
C42 C52 C58 O4 -160.2(3) . . . . ?
C93 C52 C58 C50 129.0(5) . . . . ?
C42 C52 C58 C50 -34.7(4) . . . . ?
O1 C50 C58 O4 38.1(4) . . . . ?
C53 C50 C58 O4 154.6(3) . . . . ?
O1 C50 C58 C52 -91.3(3) . . . . ?
C53 C50 C58 C52 25.2(4) . . . . ?
C42 C53 C61 C60 3.2(5) . . . . ?
C50 C53 C61 C60 158.8(4) . . . . ?
C42 C53 C61 C27 -164.1(3) . . . . ?
C50 C53 C61 C27 -8.6(6) . . . . ?
C94 C60 C61 C53 9.6(5) . . . . ?
C82 C60 C61 C53 -147.3(3) . . . . ?
C94 C60 C61 C27 178.5(3) . . . . ?
C82 C60 C61 C27 21.7(5) . . . . ?
C46 C27 C61 C53 -7.4(5) . . . . ?
C25 C27 C61 C53 114.6(4) . . . . ?
C47 C27 C61 C53 -128.0(4) . . . . ?
C46 C27 C61 C60 -175.3(3) . . . . ?
C25 C27 C61 C60 -53.3(4) . . . . ?
C47 C27 C61 C60 64.1(4) . . . . ?
C17 N3 C62 C109 177.4(4) . . . . ?
Ni1 N3 C62 C109 0.8(5) . . . . ?
C17 N3 C62 C91 0.9(4) . . . . ?
Ni1 N3 C62 C91 -175.7(3) . . . . ?
N2 C37 C63 C20 -3.2(6) . . . . ?
C49 C37 C63 C20 174.6(4) . . . . ?
N4 C20 C63 C37 4.7(6) . . . . ?
C51 C20 C63 C37 -172.7(3) . . . . ?
C31 C35 C64 C120 94.6(5) . . . . ?
C14 C35 C64 C120 -83.8(5) . . . . ?
C20 N4 C65 C109 -171.5(3) . . . . ?
Ni1 N4 C65 C109 6.4(5) . . . . ?
C20 N4 C65 C69 0.8(4) . . . . ?
Ni1 N4 C65 C69 178.8(2) . . . . ?
C88 C59 C66 C119 -138.6(4) . . . . ?
C95 C59 C66 C119 1.4(5) . . . . ?
C88 C59 C66 C111 0.5(5) . . . . ?
C95 C59 C66 C111 140.5(4) . . . . ?
C18 C25 C67 C74 -16.1(5) . . . . ?
C27 C25 C67 C74 174.0(3) . . . . ?
C18 C25 C67 C82 142.0(3) . . . . ?
C27 C25 C67 C82 -27.9(4) . . . . ?
C57 C48 C68 C80 -0.9(5) . . . . ?
C34 C48 C68 C80 141.2(4) . . . . ?
C57 C48 C68 C84 -142.7(4) . . . . ?
C34 C48 C68 C84 -0.6(4) . . . . ?
C20 C51 C69 C65 1.2(4) . . . . ?
C106 C51 C69 C65 -175.8(4) . . . . ?
C20 C51 C69 C105 177.7(4) . . . . ?
C106 C51 C69 C105 0.7(7) . . . . ?
C109 C65 C69 C51 171.0(4) . . . . ?
N4 C65 C69 C51 -1.4(4) . . . . ?
C109 C65 C69 C105 -5.6(6) . . . . ?
N4 C65 C69 C105 -178.0(3) . . . . ?
C37 C49 C70 C41 -1.0(4) . . . . ?
C107 C49 C70 C41 179.0(4) . . . . ?
C37 C49 C70 C86 -176.9(4) . . . . ?
C107 C49 C70 C86 3.2(7) . . . . ?
C97 C41 C70 C49 -177.3(3) . . . . ?
N2 C41 C70 C49 0.4(4) . . . . ?
C97 C41 C70 C86 -1.3(6) . . . . ?
N2 C41 C70 C86 176.4(3) . . . . ?
C43 C29 C72 O2 3.4(6) . . . . ?
C33 C29 C72 O2 -156.9(3) . . . . ?
C43 C29 C72 C45 130.6(4) . . . . ?
C33 C29 C72 C45 -29.7(3) . . . . ?
C76 C45 C72 O2 1.2(6) . . . . ?
C44 C45 C72 O2 159.9(3) . . . . ?
C76 C45 C72 C29 -128.7(4) . . . . ?
C44 C45 C72 C29 30.0(3) . . . . ?
N3 C17 C73 C91 2.5(5) . . . . ?
C40 C17 C73 C91 -171.8(4) . . . . ?
N3 C17 C73 C110 -176.5(4) . . . . ?
C40 C17 C73 C110 9.2(6) . . . . ?
C82 C67 C74 C26 -139.5(3) . . . . ?
C25 C67 C74 C26 18.5(5) . . . . ?
C82 C67 C74 C54 2.1(5) . . . . ?
C25 C67 C74 C54 160.2(3) . . . . ?
C19 C26 C74 C67 -1.0(5) . . . . ?
C57 C26 C74 C67 145.2(3) . . . . ?
C19 C26 C74 C54 -147.5(3) . . . . ?
C57 C26 C74 C54 -1.3(4) . . . . ?
C79 C54 C74 C67 -1.2(5) . . . . ?
C103 C54 C74 C67 -144.4(3) . . . . ?
C79 C54 C74 C26 144.5(4) . . . . ?
C103 C54 C74 C26 1.3(4) . . . . ?
C113 C71 C75 C93 160.7(3) . . . . ?
C77 C71 C75 C93 21.4(5) . . . . ?
C113 C71 C75 C100 -0.1(5) . . . . ?
C77 C71 C75 C100 -139.4(4) . . . . ?
C44 C45 C76 C38 -9.6(5) . . . . ?
C72 C45 C76 C38 146.5(4) . . . . ?
C44 C45 C76 S1 177.8(3) . . . . ?
C72 C45 C76 S1 -26.1(6) . . . . ?
C95 C38 C76 C45 19.6(5) . . . . ?
C100 C38 C76 C45 -136.7(4) . . . . ?
C95 C38 C76 S1 -167.3(3) . . . . ?
C100 C38 C76 S1 36.4(4) . . . . ?
C93 S1 C76 C45 115.7(3) . . . . ?
C93 S1 C76 C38 -57.1(3) . . . . ?
C52 C42 C77 C94 -151.0(4) . . . . ?
C53 C42 C77 C94 0.9(6) . . . . ?
C52 C42 C77 C71 -10.2(6) . . . . ?
C53 C42 C77 C71 141.8(4) . . . . ?
C75 C71 C77 C42 -11.3(6) . . . . ?
C113 C71 C77 C42 -156.9(3) . . . . ?
C75 C71 C77 C94 133.1(4) . . . . ?
C113 C71 C77 C94 -12.5(4) . . . . ?
C74 C54 C79 C90 0.8(6) . . . . ?
C103 C54 C79 C90 139.0(4) . . . . ?
C74 C54 C79 C112 -138.8(4) . . . . ?
C103 C54 C79 C112 -0.6(6) . . . . ?
C84 C68 C80 C92 138.1(4) . . . . ?
C48 C68 C80 C92 1.4(6) . . . . ?
C84 C68 C80 C87 0.2(5) . . . . ?
C48 C68 C80 C87 -136.4(4) . . . . ?
C74 C67 C82 C90 -2.6(5) . . . . ?
C25 C67 C82 C90 -160.0(3) . . . . ?
C74 C67 C82 C60 148.3(3) . . . . ?
C25 C67 C82 C60 -9.1(5) . . . . ?
C94 C60 C82 C90 4.4(5) . . . . ?
C61 C60 C82 C90 161.6(3) . . . . ?
C94 C60 C82 C67 -145.5(3) . . . . ?
C61 C60 C82 C67 11.7(5) . . . . ?
C98 C81 C83 C104 -4.0(5) . . . . ?
C90 C81 C83 C104 137.7(3) . . . . ?
C98 C81 C83 C112 -146.4(3) . . . . ?
C90 C81 C83 C112 -4.7(4) . . . . ?
C56 C55 C84 C68 -136.4(4) . . . . ?
C88 C55 C84 C68 -0.3(5) . . . . ?
C56 C55 C84 C28 1.6(5) . . . . ?
C88 C55 C84 C28 137.7(4) . . . . ?
C80 C68 C84 C55 -0.6(6) . . . . ?
C48 C68 C84 C55 140.7(4) . . . . ?
C80 C68 C84 C28 -142.6(4) . . . . ?
C48 C68 C84 C28 -1.3(4) . . . . ?
C33 C28 C84 C55 0.5(5) . . . . ?
C34 C28 C84 C55 -139.9(4) . . . . ?
C33 C28 C84 C68 143.1(3) . . . . ?
C34 C28 C84 C68 2.8(4) . . . . ?
C49 C70 C86 C114 95.7(5) . . . . ?
C41 C70 C86 C114 -79.5(5) . . . . ?
C111 C85 C87 C88 0.0(5) . . . . ?
C108 C85 C87 C88 141.9(4) . . . . ?
C111 C85 C87 C80 -142.0(4) . . . . ?
C108 C85 C87 C80 -0.1(4) . . . . ?
C68 C80 C87 C88 1.0(6) . . . . ?
C92 C80 C87 C88 -141.7(4) . . . . ?
C68 C80 C87 C85 142.9(4) . . . . ?
C92 C80 C87 C85 0.1(4) . . . . ?
C85 C87 C88 C59 -3.0(5) . . . . ?
C80 C87 C88 C59 134.7(4) . . . . ?
C85 C87 C88 C55 -139.6(4) . . . . ?
C80 C87 C88 C55 -1.9(6) . . . . ?
C66 C59 C88 C87 2.7(5) . . . . ?
C95 C59 C88 C87 -140.1(4) . . . . ?
C66 C59 C88 C55 145.0(3) . . . . ?
C95 C59 C88 C55 2.2(4) . . . . ?
C84 C55 C88 C87 1.6(6) . . . . ?
C56 C55 C88 C87 142.5(4) . . . . ?
C84 C55 C88 C59 -140.4(4) . . . . ?
C56 C55 C88 C59 0.6(4) . . . . ?
C35 C31 C89 C128 -90.8(5) . . . . ?
C32 C31 C89 C128 85.2(5) . . . . ?
C67 C82 C90 C79 2.2(5) . . . . ?
C60 C82 C90 C79 -147.7(4) . . . . ?
C67 C82 C90 C81 143.4(4) . . . . ?
C60 C82 C90 C81 -6.5(5) . . . . ?
C54 C79 C90 C82 -1.4(6) . . . . ?
C112 C79 C90 C82 142.0(4) . . . . ?
C54 C79 C90 C81 -147.2(4) . . . . ?
C112 C79 C90 C81 -3.8(4) . . . . ?
C98 C81 C90 C82 1.1(5) . . . . ?
C83 C81 C90 C82 -140.9(3) . . . . ?
C98 C81 C90 C79 147.2(4) . . . . ?
C83 C81 C90 C79 5.2(4) . . . . ?
C17 C73 C91 C62 -1.8(4) . . . . ?
C110 C73 C91 C62 177.2(4) . . . . ?
C17 C73 C91 C124 -179.4(4) . . . . ?
C110 C73 C91 C124 -0.4(8) . . . . ?
C109 C62 C91 C73 -175.9(4) . . . . ?
N3 C62 C91 C73 0.6(5) . . . . ?
C109 C62 C91 C124 1.9(6) . . . . ?
N3 C62 C91 C124 178.3(4) . . . . ?
C68 C80 C92 C103 -1.5(6) . . . . ?
C87 C80 C92 C103 140.6(4) . . . . ?
C68 C80 C92 C108 -142.2(4) . . . . ?
C87 C80 C92 C108 -0.2(4) . . . . ?
C42 C52 C93 C75 -9.4(5) . . . . ?
C58 C52 C93 C75 -171.6(4) . . . . ?
C42 C52 C93 S1 157.5(3) . . . . ?
C58 C52 C93 S1 -4.6(6) . . . . ?
C71 C75 C93 C52 -11.0(5) . . . . ?
C100 C75 C93 C52 148.8(4) . . . . ?
C71 C75 C93 S1 -178.3(3) . . . . ?
C100 C75 C93 S1 -18.5(5) . . . . ?
C76 S1 C93 C52 -119.3(3) . . . . ?
C76 S1 C93 C75 48.1(3) . . . . ?
C42 C77 C94 C60 12.3(5) . . . . ?
C71 C77 C94 C60 -132.0(4) . . . . ?
C42 C77 C94 C98 156.2(3) . . . . ?
C71 C77 C94 C98 11.9(4) . . . . ?
C82 C60 C94 C77 140.6(4) . . . . ?
C61 C60 C94 C77 -17.3(5) . . . . ?
C82 C60 C94 C98 2.7(5) . . . . ?
C61 C60 C94 C98 -155.2(3) . . . . ?
C100 C38 C95 C56 141.5(4) . . . . ?
C76 C38 C95 C56 -14.9(5) . . . . ?
C100 C38 C95 C59 0.4(5) . . . . ?
C76 C38 C95 C59 -156.1(3) . . . . ?
C44 C56 C95 C38 0.5(6) . . . . ?
C55 C56 C95 C38 -142.3(4) . . . . ?
C44 C56 C95 C59 147.2(3) . . . . ?
C55 C56 C95 C59 4.5(4) . . . . ?
C66 C59 C95 C38 -1.8(5) . . . . ?
C88 C59 C95 C38 142.2(4) . . . . ?
C66 C59 C95 C56 -148.1(3) . . . . ?
C88 C59 C95 C56 -4.1(4) . . . . ?
N2 C41 C97 C32 -7.3(6) . . . . ?
C70 C41 C97 C32 170.2(3) . . . . ?
N6 C32 C97 C41 2.5(6) . . . . ?
C31 C32 C97 C41 -171.9(4) . . . . ?
C83 C81 C98 C94 143.5(4) . . . . ?
C90 C81 C98 C94 6.0(5) . . . . ?
C83 C81 C98 C113 4.4(5) . . . . ?
C90 C81 C98 C113 -133.1(4) . . . . ?
C77 C94 C98 C81 -150.6(3) . . . . ?
C60 C94 C98 C81 -8.2(6) . . . . ?
C77 C94 C98 C113 -6.7(4) . . . . ?
C60 C94 C98 C113 135.7(4) . . . . ?
C95 C38 C100 C119 1.3(5) . . . . ?
C76 C38 C100 C119 156.9(3) . . . . ?
C95 C38 C100 C75 -150.3(3) . . . . ?
C76 C38 C100 C75 5.3(5) . . . . ?
C71 C75 C100 C119 -6.6(5) . . . . ?
C93 C75 C100 C119 -166.4(3) . . . . ?
C71 C75 C100 C38 145.1(4) . . . . ?
C93 C75 C100 C38 -14.7(5) . . . . ?
N7 C78 C101 C129 -47.9(5) . . . . ?
C126 C78 C101 C129 137.2(5) . . . . ?
N7 C78 C101 C125 -171.1(4) . . . . ?
C126 C78 C101 C125 14.0(6) . . . . ?
N7 C78 C101 C133 68.2(5) . . . . ?
C126 C78 C101 C133 -106.7(6) . . . . ?
C80 C92 C103 C57 1.0(6) . . . . ?
C108 C92 C103 C57 138.1(4) . . . . ?
C80 C92 C103 C54 -136.6(4) . . . . ?
C108 C92 C103 C54 0.5(6) . . . . ?
C48 C57 C103 C92 -0.5(6) . . . . ?
C26 C57 C103 C92 -142.2(4) . . . . ?
C48 C57 C103 C54 141.6(4) . . . . ?
C26 C57 C103 C54 -0.1(4) . . . . ?
C79 C54 C103 C92 -0.6(6) . . . . ?
C74 C54 C103 C92 141.2(4) . . . . ?
C79 C54 C103 C57 -142.6(4) . . . . ?
C74 C54 C103 C57 -0.8(4) . . . . ?
C112 C83 C104 C96 136.4(4) . . . . ?
C81 C83 C104 C96 -1.8(5) . . . . ?
C112 C83 C104 C111 0.2(5) . . . . ?
C81 C83 C104 C111 -138.0(4) . . . . ?
C113 C96 C104 C83 7.3(5) . . . . ?
C119 C96 C104 C83 -135.5(3) . . . . ?
C113 C96 C104 C111 148.0(3) . . . . ?
C119 C96 C104 C111 5.2(4) . . . . ?
C51 C69 C105 C102 -94.9(5) . . . . ?
C65 C69 C105 C102 81.0(5) . . . . ?
C69 C51 C106 C99 100.1(5) . . . . ?
C20 C51 C106 C99 -76.4(5) . . . . ?
C70 C49 C107 C136 -99.0(7) . . . . ?
C37 C49 C107 C136 81.1(7) . . . . ?
C70 C49 C107 C138 93.8(8) . . . . ?
C37 C49 C107 C138 -86.1(8) . . . . ?
C103 C92 C108 C112 0.9(6) . . . . ?
C80 C92 C108 C112 142.1(4) . . . . ?
C103 C92 C108 C85 -141.1(4) . . . . ?
C80 C92 C108 C85 0.1(4) . . . . ?
C111 C85 C108 C112 -0.6(5) . . . . ?
C87 C85 C108 C112 -142.7(4) . . . . ?
C111 C85 C108 C92 142.1(4) . . . . ?
C87 C85 C108 C92 0.0(4) . . . . ?
N3 C62 C109 C65 -8.0(6) . . . . ?
C91 C62 C109 C65 168.0(4) . . . . ?
N4 C65 C109 C62 4.3(6) . . . . ?
C69 C65 C109 C62 -167.2(4) . . . . ?
C91 C73 C110 C127 -102.9(5) . . . . ?
C17 C73 C110 C127 75.8(5) . . . . ?
C87 C85 C111 C104 140.9(4) . . . . ?
C108 C85 C111 C104 3.5(5) . . . . ?
C87 C85 C111 C66 3.1(5) . . . . ?
C108 C85 C111 C66 -134.2(4) . . . . ?
C83 C104 C111 C85 -3.3(5) . . . . ?
C96 C104 C111 C85 -144.0(3) . . . . ?
C83 C104 C111 C66 139.0(3) . . . . ?
C96 C104 C111 C66 -1.7(4) . . . . ?
C59 C66 C111 C85 -3.4(5) . . . . ?
C119 C66 C111 C85 140.2(3) . . . . ?
C59 C66 C111 C104 -146.0(3) . . . . ?
C119 C66 C111 C104 -2.4(4) . . . . ?
C92 C108 C112 C83 -140.0(4) . . . . ?
C85 C108 C112 C83 -2.5(5) . . . . ?
C92 C108 C112 C79 -2.1(6) . . . . ?
C85 C108 C112 C79 135.4(4) . . . . ?
C104 C83 C112 C108 2.7(5) . . . . ?
C81 C83 C112 C108 144.8(4) . . . . ?
C104 C83 C112 C79 -139.9(3) . . . . ?
C81 C83 C112 C79 2.3(4) . . . . ?
C54 C79 C112 C108 2.0(6) . . . . ?
C90 C79 C112 C108 -142.1(4) . . . . ?
C54 C79 C112 C83 145.0(4) . . . . ?
C90 C79 C112 C83 0.9(4) . . . . ?
C104 C96 C113 C71 -144.4(4) . . . . ?
C119 C96 C113 C71 -5.0(5) . . . . ?
C104 C96 C113 C98 -7.0(5) . . . . ?
C119 C96 C113 C98 132.4(4) . . . . ?
C75 C71 C113 C96 6.1(6) . . . . ?
C77 C71 C113 C96 149.6(3) . . . . ?
C75 C71 C113 C98 -135.6(4) . . . . ?
C77 C71 C113 C98 7.9(4) . . . . ?
C81 C98 C113 C96 1.1(5) . . . . ?
C94 C98 C113 C96 -142.5(3) . . . . ?
C81 C98 C113 C71 142.8(3) . . . . ?
C94 C98 C113 C71 -0.8(4) . . . . ?
C121 C115 C117 C116 1.9(8) . . . . ?
C118 C116 C117 C115 -2.0(7) . . . . ?
C117 C116 C118 C123 0.7(7) . . . . ?
C38 C100 C119 C96 -144.5(4) . . . . ?
C75 C100 C119 C96 7.9(5) . . . . ?
C38 C100 C119 C66 -1.6(5) . . . . ?
C75 C100 C119 C66 150.8(3) . . . . ?
C113 C96 C119 C100 -2.1(6) . . . . ?
C104 C96 C119 C100 141.2(4) . . . . ?
C113 C96 C119 C66 -149.9(3) . . . . ?
C104 C96 C119 C66 -6.6(4) . . . . ?
C59 C66 C119 C100 0.2(6) . . . . ?
C111 C66 C119 C100 -142.7(4) . . . . ?
C59 C66 C119 C96 148.4(3) . . . . ?
C111 C66 C119 C96 5.5(4) . . . . ?
C117 C115 C121 C123 -0.4(8) . . . . ?
N7 C47 C122 C130 0.9(8) . . . . ?
C27 C47 C122 C130 179.4(5) . . . . ?
C116 C118 C123 C121 0.8(8) . . . . ?
C115 C121 C123 C118 -0.9(8) . . . . ?
C73 C91 C124 C137 -88.2(9) . . . . ?
C62 C91 C124 C137 94.6(9) . . . . ?
C73 C91 C124 C135 93.4(7) . . . . ?
C62 C91 C124 C135 -83.8(7) . . . . ?
N7 C78 C126 C130 1.8(9) . . . . ?
C101 C78 C126 C130 176.5(6) . . . . ?
C78 C126 C130 C122 -1.7(11) . . . . ?
C47 C122 C130 C126 0.4(11) . . . . ?
C122 C47 N7 C78 -0.8(6) . . . . ?
C27 C47 N7 C78 -179.4(3) . . . . ?
C126 C78 N7 C47 -0.6(6) . . . . ?
C101 C78 N7 C47 -175.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.137
