# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
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data_oxdp21_Ni8a
_database_code_depnum_ccdc_archive 'CCDC 1822190'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H54 N6 Ni S2,C2 H4 Cl2,H2 O'
_chemical_formula_sum            'C56 H60 Cl2 N6 Ni O S2'
_chemical_formula_weight         1026.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1180 0.1170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3580 1.0640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1420 0.1510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   39.247(4)
_cell_length_b                   12.6465(11)
_cell_length_c                   21.5421(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.847(2)
_cell_angle_gamma                90
_cell_volume                     10668.1(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13074
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.71

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6893
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36156
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_full        24.430
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14512
_reflns_number_gt                10061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_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.,Disorder of some t-butyl groups, dithiolane substituent, and solvent molecules
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+22.6250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14512
_refine_ls_number_parameters     763
_refine_ls_number_restraints     1672
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.62376(2) 0.41905(3) 0.65823(2) 0.03138(11) Uani 1 1 d . . . . .
N1 N 0.63945(6) 0.48496(18) 0.73348(11) 0.0344(5) Uani 1 1 d . U . . .
N2 N 0.59413(6) 0.33323(19) 0.70176(11) 0.0367(5) Uani 1 1 d . U . . .
N3 N 0.60688(6) 0.35827(17) 0.58273(11) 0.0339(5) Uani 1 1 d . U . . .
N4 N 0.65223(6) 0.50722(18) 0.61387(11) 0.0347(5) Uani 1 1 d . U . . .
N5 N 0.66613(12) 0.1683(3) 0.4249(2) 0.0838(12) Uani 1 1 d . U . . .
N6 N 0.74188(13) 0.3984(5) 0.4757(3) 0.1044(16) Uani 1 1 d . U . . .
C1 C 0.65035(8) 0.5905(2) 0.73989(16) 0.0389(6) Uani 1 1 d . U . . .
C2 C 0.65462(9) 0.6144(3) 0.80499(17) 0.0497(8) Uani 1 1 d . U . . .
H2 H 0.660385 0.681311 0.822747 0.060 Uiso 1 1 calc R U . . .
C3 C 0.64893(9) 0.5240(3) 0.83668(16) 0.0506(8) Uani 1 1 d . U . . .
H3 H 0.650909 0.514916 0.880547 0.061 Uiso 1 1 calc R U . . .
C4 C 0.63931(8) 0.4447(3) 0.79089(14) 0.0406(6) Uani 1 1 d . U . . .
C5 C 0.62704(9) 0.3382(3) 0.80182(14) 0.0435(7) Uani 1 1 d . U . . .
C6 C 0.59789(9) 0.3048(3) 0.76206(14) 0.0452(7) Uani 1 1 d . U . . .
C7 C 0.56845(11) 0.2492(3) 0.77995(17) 0.0631(11) Uani 1 1 d . U . . .
H7 H 0.565005 0.220911 0.819887 0.076 Uiso 1 1 calc R U . . .
C8 C 0.54643(11) 0.2448(3) 0.72902(18) 0.0597(10) Uani 1 1 d . U . . .
H8 H 0.524214 0.214650 0.727037 0.072 Uiso 1 1 calc R U . . .
C9 C 0.56243(8) 0.2934(2) 0.67872(15) 0.0430(7) Uani 1 1 d . U . . .
C10 C 0.55219(8) 0.2903(2) 0.61601(15) 0.0391(6) Uani 1 1 d . U . . .
C11 C 0.57457(8) 0.3167(2) 0.56997(14) 0.0374(6) Uani 1 1 d . U . . .
C12 C 0.57086(9) 0.2875(2) 0.50618(15) 0.0460(7) Uani 1 1 d . U . . .
H12 H 0.550822 0.259986 0.484831 0.055 Uiso 1 1 calc R U . . .
C13 C 0.60132(10) 0.3060(3) 0.48120(15) 0.0498(8) Uani 1 1 d . U . . .
H13 H 0.606754 0.292264 0.439649 0.060 Uiso 1 1 calc R U . . .
C14 C 0.62328(8) 0.3499(2) 0.52940(14) 0.0408(6) Uani 1 1 d . U . . .
C15 C 0.65777(9) 0.3888(3) 0.52453(14) 0.0425(7) Uani 1 1 d . U . . .
C16 C 0.66657(8) 0.4840(2) 0.55956(14) 0.0409(6) Uani 1 1 d . U . . .
C17 C 0.68668(10) 0.5692(3) 0.54137(17) 0.0507(8) Uani 1 1 d . U . . .
H17 H 0.699555 0.572261 0.505614 0.061 Uiso 1 1 calc R U . . .
C18 C 0.68411(9) 0.6467(3) 0.58505(17) 0.0495(8) Uani 1 1 d . U . . .
H18 H 0.694393 0.714643 0.584660 0.059 Uiso 1 1 calc R U . . .
C19 C 0.66323(8) 0.6069(2) 0.63116(15) 0.0387(6) Uani 1 1 d . U . . .
C20 C 0.66010(7) 0.6503(2) 0.69051(15) 0.0385(6) Uani 1 1 d . U . . .
C21 C 0.64269(11) 0.2727(3) 0.84576(16) 0.0574(9) Uani 1 1 d D U . . .
S1 S 0.68079(15) 0.2936(4) 0.8854(3) 0.0678(11) Uani 0.523(10) 1 d D U P A 1
S2 S 0.6238(2) 0.1456(4) 0.8582(3) 0.0796(15) Uani 0.523(10) 1 d D U P A 1
C22 C 0.6789(4) 0.1800(8) 0.9375(5) 0.083(2) Uani 0.523(10) 1 d D U P A 1
H22A H 0.701977 0.161717 0.955816 0.099 Uiso 0.523(10) 1 calc R U P A 1
H22B H 0.663886 0.194982 0.971549 0.099 Uiso 0.523(10) 1 calc R U P A 1
C23 C 0.6645(3) 0.0917(7) 0.8965(6) 0.088(2) Uani 0.523(10) 1 d D U P A 1
H23A H 0.659914 0.028389 0.921709 0.105 Uiso 0.523(10) 1 calc R U P A 1
H23B H 0.680662 0.072137 0.865056 0.105 Uiso 0.523(10) 1 calc R U P A 1
S1' S 0.67662(19) 0.3241(5) 0.8966(3) 0.0790(14) Uani 0.477(10) 1 d D U P A 2
S2' S 0.63707(15) 0.1399(4) 0.8520(3) 0.0652(11) Uani 0.477(10) 1 d D U P A 2
C22' C 0.6929(3) 0.1955(9) 0.9235(6) 0.082(2) Uani 0.477(10) 1 d D U P A 2
H22C H 0.709771 0.168419 0.895191 0.098 Uiso 0.477(10) 1 calc R U P A 2
H22D H 0.704203 0.201672 0.965816 0.098 Uiso 0.477(10) 1 calc R U P A 2
C23' C 0.6630(3) 0.1225(10) 0.9238(6) 0.086(2) Uani 0.477(10) 1 d D U P A 2
H23C H 0.649428 0.138588 0.959754 0.103 Uiso 0.477(10) 1 calc R U P A 2
H23D H 0.670996 0.048353 0.927587 0.103 Uiso 0.477(10) 1 calc R U P A 2
C24 C 0.51830(8) 0.2444(2) 0.59502(15) 0.0407(7) Uani 1 1 d . U . . .
C25 C 0.50994(8) 0.1409(2) 0.61013(14) 0.0384(6) Uani 1 1 d . U . . .
H25 H 0.525935 0.099313 0.634521 0.046 Uiso 1 1 calc R U . . .
C26 C 0.47842(8) 0.0974(2) 0.58998(14) 0.0366(6) Uani 1 1 d . U . . .
C27 C 0.45558(8) 0.1606(2) 0.55394(14) 0.0376(6) Uani 1 1 d . U . . .
H27 H 0.433947 0.132149 0.540371 0.045 Uiso 1 1 calc R U . . .
C28 C 0.46340(8) 0.2643(2) 0.53706(16) 0.0420(7) Uani 1 1 d . U . . .
C29 C 0.49489(8) 0.3050(2) 0.55878(17) 0.0446(7) Uani 1 1 d . U . . .
H29 H 0.500581 0.375736 0.548730 0.054 Uiso 1 1 calc R U . . .
C30 C 0.47029(9) -0.0168(2) 0.60801(14) 0.0405(7) Uani 1 1 d . U . . .
C31 C 0.47187(15) -0.0255(3) 0.67900(18) 0.0772(14) Uani 1 1 d . U . . .
H31A H 0.455115 0.022726 0.695430 0.116 Uiso 1 1 calc R U . . .
H31B H 0.466684 -0.098218 0.690903 0.116 Uiso 1 1 calc R U . . .
H31C H 0.494814 -0.006471 0.696130 0.116 Uiso 1 1 calc R U . . .
C32 C 0.43466(10) -0.0521(3) 0.5825(2) 0.0598(10) Uani 1 1 d . U . . .
H32A H 0.433118 -0.047166 0.537006 0.090 Uiso 1 1 calc R U . . .
H32B H 0.430745 -0.125438 0.594929 0.090 Uiso 1 1 calc R U . . .
H32C H 0.417360 -0.006312 0.599292 0.090 Uiso 1 1 calc R U . . .
C33 C 0.49633(10) -0.0917(3) 0.5815(2) 0.0566(9) Uani 1 1 d . U . . .
H33A H 0.495079 -0.085458 0.536013 0.085 Uiso 1 1 calc R U . . .
H33B H 0.519350 -0.072892 0.598292 0.085 Uiso 1 1 calc R U . . .
H33C H 0.491220 -0.164638 0.593065 0.085 Uiso 1 1 calc R U . . .
C34 C 0.43781(9) 0.3319(3) 0.49781(19) 0.0543(9) Uani 1 1 d D U . . .
C35 C 0.4232(5) 0.4142(12) 0.5434(5) 0.093(5) Uani 0.56(2) 1 d D U P B 1
H35A H 0.441907 0.456467 0.562851 0.140 Uiso 0.56(2) 1 calc R U P B 1
H35B H 0.406941 0.460896 0.520208 0.140 Uiso 0.56(2) 1 calc R U P B 1
H35C H 0.411470 0.376878 0.575700 0.140 Uiso 0.56(2) 1 calc R U P B 1
C36 C 0.4098(4) 0.2655(9) 0.4670(10) 0.099(5) Uani 0.56(2) 1 d D U P B 1
H36A H 0.398140 0.226873 0.498792 0.149 Uiso 0.56(2) 1 calc R U P B 1
H36B H 0.393466 0.311221 0.443497 0.149 Uiso 0.56(2) 1 calc R U P B 1
H36C H 0.419658 0.215056 0.438648 0.149 Uiso 0.56(2) 1 calc R U P B 1
C37 C 0.4566(3) 0.3931(12) 0.4505(6) 0.069(3) Uani 0.56(2) 1 d D U P B 1
H37A H 0.474701 0.435591 0.471981 0.104 Uiso 0.56(2) 1 calc R U P B 1
H37B H 0.466822 0.343661 0.422017 0.104 Uiso 0.56(2) 1 calc R U P B 1
H37C H 0.440630 0.439825 0.426866 0.104 Uiso 0.56(2) 1 calc R U P B 1
C35' C 0.4070(4) 0.3584(18) 0.5331(8) 0.091(5) Uani 0.44(2) 1 d D U P B 2
H35D H 0.397997 0.293608 0.550914 0.136 Uiso 0.44(2) 1 calc R U P B 2
H35E H 0.413558 0.408233 0.566618 0.136 Uiso 0.44(2) 1 calc R U P B 2
H35F H 0.389361 0.390474 0.504708 0.136 Uiso 0.44(2) 1 calc R U P B 2
C36' C 0.4248(6) 0.2675(10) 0.4373(7) 0.082(5) Uani 0.44(2) 1 d D U P B 2
H36D H 0.444325 0.249090 0.413312 0.124 Uiso 0.44(2) 1 calc R U P B 2
H36E H 0.413357 0.202641 0.449607 0.124 Uiso 0.44(2) 1 calc R U P B 2
H36F H 0.408712 0.311001 0.411612 0.124 Uiso 0.44(2) 1 calc R U P B 2
C37' C 0.4524(4) 0.4315(10) 0.4695(9) 0.067(4) Uani 0.44(2) 1 d D U P B 2
H37D H 0.472361 0.412777 0.446773 0.100 Uiso 0.44(2) 1 calc R U P B 2
H37E H 0.434994 0.463961 0.440765 0.100 Uiso 0.44(2) 1 calc R U P B 2
H37F H 0.459192 0.481721 0.502675 0.100 Uiso 0.44(2) 1 calc R U P B 2
C38 C 0.68007(10) 0.3400(3) 0.48619(16) 0.0543(8) Uani 1 1 d . U . . .
C39 C 0.67169(12) 0.2446(3) 0.45225(18) 0.0624(10) Uani 1 1 d . U . . .
C40 C 0.71424(12) 0.3756(4) 0.4811(2) 0.0675(11) Uani 1 1 d . U . . .
C41 C 0.67225(8) 0.7610(2) 0.70122(17) 0.0447(7) Uani 1 1 d . U . . .
C42 C 0.65491(9) 0.8435(2) 0.67027(18) 0.0500(8) Uani 1 1 d . U . . .
H42 H 0.635366 0.828674 0.643235 0.060 Uiso 1 1 calc R U . . .
C43 C 0.66595(9) 0.9479(3) 0.6786(2) 0.0567(10) Uani 1 1 d . U . . .
C44 C 0.69474(9) 0.9662(3) 0.7176(2) 0.0597(10) Uani 1 1 d . U . . .
H44 H 0.702393 1.036991 0.723532 0.072 Uiso 1 1 calc R U . . .
C45 C 0.71307(9) 0.8855(3) 0.7488(2) 0.0528(9) Uani 1 1 d . U . . .
C46 C 0.70114(8) 0.7823(2) 0.74054(18) 0.0476(8) Uani 1 1 d . U . . .
H46 H 0.712796 0.725861 0.761925 0.057 Uiso 1 1 calc R U . . .
C47 C 0.64599(10) 1.0374(3) 0.6433(2) 0.0746(13) Uani 1 1 d D U . . .
C48 C 0.6089(5) 1.033(3) 0.6650(18) 0.094(7) Uani 0.47(11) 1 d D U P C 1
H48A H 0.598842 0.963684 0.654188 0.142 Uiso 0.47(11) 1 calc R U P C 1
H48B H 0.609519 1.042742 0.710157 0.142 Uiso 0.47(11) 1 calc R U P C 1
H48C H 0.595172 1.088683 0.644284 0.142 Uiso 0.47(11) 1 calc R U P C 1
C49 C 0.6446(9) 1.022(3) 0.5726(7) 0.085(6) Uani 0.47(11) 1 d D U P C 1
H49A H 0.635168 0.952399 0.561876 0.127 Uiso 0.47(11) 1 calc R U P C 1
H49B H 0.630010 1.077031 0.552441 0.127 Uiso 0.47(11) 1 calc R U P C 1
H49C H 0.667676 1.027962 0.558159 0.127 Uiso 0.47(11) 1 calc R U P C 1
C50 C 0.6607(6) 1.1463(10) 0.6611(16) 0.081(6) Uani 0.47(11) 1 d D U P C 1
H50A H 0.661393 1.154719 0.706427 0.122 Uiso 0.47(11) 1 calc R U P C 1
H50B H 0.683803 1.152379 0.647057 0.122 Uiso 0.47(11) 1 calc R U P C 1
H50C H 0.646138 1.201448 0.641339 0.122 Uiso 0.47(11) 1 calc R U P C 1
C48' C 0.6093(4) 1.046(3) 0.6638(17) 0.101(7) Uani 0.53(11) 1 d D U P C 2
H48D H 0.609967 1.063867 0.708150 0.151 Uiso 0.53(11) 1 calc R U P C 2
H48E H 0.597057 1.101348 0.639610 0.151 Uiso 0.53(11) 1 calc R U P C 2
H48F H 0.597573 0.978224 0.656801 0.151 Uiso 0.53(11) 1 calc R U P C 2
C49' C 0.6463(10) 1.009(4) 0.5737(7) 0.109(8) Uani 0.53(11) 1 d D U P C 2
H49D H 0.669991 1.004343 0.562052 0.164 Uiso 0.53(11) 1 calc R U P C 2
H49E H 0.634861 0.941221 0.565978 0.164 Uiso 0.53(11) 1 calc R U P C 2
H49F H 0.634345 1.064345 0.548786 0.164 Uiso 0.53(11) 1 calc R U P C 2
C50' C 0.6642(8) 1.1450(12) 0.653(2) 0.108(8) Uani 0.53(11) 1 d D U P C 2
H50D H 0.687550 1.139778 0.640093 0.162 Uiso 0.53(11) 1 calc R U P C 2
H50E H 0.651711 1.199285 0.628335 0.162 Uiso 0.53(11) 1 calc R U P C 2
H50F H 0.664760 1.164301 0.697268 0.162 Uiso 0.53(11) 1 calc R U P C 2
C51 C 0.74557(10) 0.9079(3) 0.7903(2) 0.0655(11) Uani 1 1 d D U . . .
C52 C 0.7705(2) 0.9600(11) 0.7509(5) 0.090(4) Uani 0.482(9) 1 d D U P D 1
H52A H 0.759242 1.018243 0.727595 0.135 Uiso 0.482(9) 1 calc R U P D 1
H52B H 0.789710 0.987627 0.777452 0.135 Uiso 0.482(9) 1 calc R U P D 1
H52C H 0.778931 0.908260 0.721692 0.135 Uiso 0.482(9) 1 calc R U P D 1
C53 C 0.7353(2) 0.9954(7) 0.8405(5) 0.073(3) Uani 0.482(9) 1 d D U P D 1
H53A H 0.718883 0.964840 0.867689 0.110 Uiso 0.482(9) 1 calc R U P D 1
H53B H 0.755838 1.017668 0.865537 0.110 Uiso 0.482(9) 1 calc R U P D 1
H53C H 0.725061 1.056708 0.818605 0.110 Uiso 0.482(9) 1 calc R U P D 1
C54 C 0.7579(3) 0.8162(8) 0.8298(7) 0.095(5) Uani 0.482(9) 1 d D U P D 1
H54A H 0.739183 0.789456 0.853214 0.143 Uiso 0.482(9) 1 calc R U P D 1
H54B H 0.765962 0.759940 0.803111 0.143 Uiso 0.482(9) 1 calc R U P D 1
H54C H 0.776742 0.839306 0.858871 0.143 Uiso 0.482(9) 1 calc R U P D 1
C52' C 0.7574(3) 1.0198(7) 0.7912(6) 0.104(5) Uani 0.518(9) 1 d D U P D 2
H52D H 0.757691 1.046044 0.748397 0.156 Uiso 0.518(9) 1 calc R U P D 2
H52E H 0.741891 1.063159 0.814237 0.156 Uiso 0.518(9) 1 calc R U P D 2
H52F H 0.780511 1.023812 0.811418 0.156 Uiso 0.518(9) 1 calc R U P D 2
C53' C 0.7443(3) 0.8603(10) 0.8534(4) 0.085(3) Uani 0.518(9) 1 d D U P D 2
H53D H 0.736298 0.787034 0.849534 0.127 Uiso 0.518(9) 1 calc R U P D 2
H53E H 0.767119 0.861678 0.874738 0.127 Uiso 0.518(9) 1 calc R U P D 2
H53F H 0.728499 0.901025 0.877557 0.127 Uiso 0.518(9) 1 calc R U P D 2
C54' C 0.77639(18) 0.8435(9) 0.7607(5) 0.086(3) Uani 0.518(9) 1 d D U P D 2
H54D H 0.770658 0.768078 0.758394 0.129 Uiso 0.518(9) 1 calc R U P D 2
H54E H 0.779605 0.870291 0.718822 0.129 Uiso 0.518(9) 1 calc R U P D 2
H54F H 0.797510 0.853142 0.787027 0.129 Uiso 0.518(9) 1 calc R U P D 2
C55 C 0.5593(3) 0.4251(11) 0.2923(6) 0.256(5) Uani 1 1 d D U . . .
H55A H 0.559178 0.503380 0.291582 0.307 Uiso 0.654(5) 1 calc R U P E 1
H55B H 0.581886 0.402936 0.311151 0.307 Uiso 0.654(5) 1 calc R U P E 1
H55C H 0.581719 0.460819 0.298636 0.307 Uiso 0.346(5) 1 calc R U P E 2
H55D H 0.560658 0.360885 0.318658 0.307 Uiso 0.346(5) 1 calc R U P E 2
C56 C 0.5566(3) 0.3876(7) 0.2267(6) 0.254(5) Uani 1 1 d D U . . .
H56A H 0.571497 0.430121 0.200908 0.305 Uiso 0.654(5) 1 calc R U P E 1
H56B H 0.532800 0.392864 0.208762 0.305 Uiso 0.654(5) 1 calc R U P E 1
H56C H 0.579939 0.378412 0.212519 0.305 Uiso 0.346(5) 1 calc R U P E 2
H56D H 0.545061 0.442678 0.200256 0.305 Uiso 0.346(5) 1 calc R U P E 2
Cl1 Cl 0.52824(14) 0.3839(5) 0.3424(2) 0.200(2) Uani 0.654(5) 1 d D U P E 1
Cl2 Cl 0.57053(15) 0.2510(4) 0.2300(4) 0.235(3) Uani 0.654(5) 1 d D U P E 1
Cl1' Cl 0.5300(3) 0.5073(10) 0.3239(7) 0.249(5) Uani 0.346(5) 1 d D U P E 2
Cl2' Cl 0.5345(4) 0.2694(10) 0.2160(8) 0.288(6) Uani 0.346(5) 1 d D U P E 2
O1 O 0.7367(4) 0.8947(14) 0.5326(10) 0.179(5) Uani 0.452(13) 1 d . U P F 1
O1' O 0.7369(3) 0.8883(12) 0.5857(8) 0.172(5) Uani 0.548(13) 1 d . U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N1 1.889(2) . ?
Ni N2 1.886(3) . ?
Ni N3 1.879(2) . ?
Ni N4 1.884(2) . ?
N1 C1 1.406(3) . ?
N1 C4 1.338(4) . ?
N2 C6 1.346(4) . ?
N2 C9 1.402(4) . ?
N3 C11 1.383(4) . ?
N3 C14 1.358(4) . ?
N4 C16 1.364(4) . ?
N4 C19 1.375(4) . ?
N5 C39 1.145(6) . ?
N6 C40 1.136(6) . ?
C1 C2 1.433(5) . ?
C1 C20 1.380(5) . ?
C2 H2 0.950 . ?
C2 C3 1.357(5) . ?
C3 H3 0.950 . ?
C3 C4 1.439(4) . ?
C4 C5 1.455(4) . ?
C5 C6 1.446(4) . ?
C5 C21 1.372(5) . ?
C6 C7 1.427(5) . ?
C7 H7 0.950 . ?
C7 C8 1.352(5) . ?
C8 H8 0.950 . ?
C8 C9 1.427(5) . ?
C9 C10 1.384(4) . ?
C10 C11 1.408(5) . ?
C10 C24 1.494(4) . ?
C11 C12 1.421(4) . ?
C12 H12 0.950 . ?
C12 C13 1.364(5) . ?
C13 H13 0.950 . ?
C13 C14 1.417(4) . ?
C14 C15 1.450(5) . ?
C15 C16 1.451(5) . ?
C15 C38 1.388(5) . ?
C16 C17 1.406(5) . ?
C17 H17 0.950 . ?
C17 C18 1.367(5) . ?
C18 H18 0.950 . ?
C18 C19 1.421(5) . ?
C19 C20 1.405(5) . ?
C20 C41 1.492(4) . ?
C21 S1 1.692(6) . ?
C21 S2 1.797(6) . ?
C21 S1' 1.789(7) . ?
C21 S2' 1.701(7) . ?
S1 C22 1.827(9) . ?
S2 C23 1.877(11) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C22 C23 1.510(12) . ?
C23 H23A 0.990 . ?
C23 H23B 0.990 . ?
S1' C22' 1.827(10) . ?
S2' C23' 1.808(10) . ?
C22' H22C 0.990 . ?
C22' H22D 0.990 . ?
C22' C23' 1.493(14) . ?
C23' H23C 0.990 . ?
C23' H23D 0.990 . ?
C24 C25 1.393(4) . ?
C24 C29 1.395(4) . ?
C25 H25 0.950 . ?
C25 C26 1.397(4) . ?
C26 C27 1.397(4) . ?
C26 C30 1.535(4) . ?
C27 H27 0.950 . ?
C27 C28 1.401(4) . ?
C28 C29 1.390(4) . ?
C28 C34 1.530(4) . ?
C29 H29 0.950 . ?
C30 C31 1.530(5) . ?
C30 C32 1.534(5) . ?
C30 C33 1.532(5) . ?
C31 H31A 0.980 . ?
C31 H31B 0.980 . ?
C31 H31C 0.980 . ?
C32 H32A 0.980 . ?
C32 H32B 0.980 . ?
C32 H32C 0.980 . ?
C33 H33A 0.980 . ?
C33 H33B 0.980 . ?
C33 H33C 0.980 . ?
C34 C35 1.567(8) . ?
C34 C36 1.501(8) . ?
C34 C37 1.512(9) . ?
C34 C35' 1.509(10) . ?
C34 C36' 1.593(10) . ?
C34 C37' 1.528(9) . ?
C35 H35A 0.980 . ?
C35 H35B 0.980 . ?
C35 H35C 0.980 . ?
C36 H36A 0.980 . ?
C36 H36B 0.980 . ?
C36 H36C 0.980 . ?
C37 H37A 0.980 . ?
C37 H37B 0.980 . ?
C37 H37C 0.980 . ?
C35' H35D 0.980 . ?
C35' H35E 0.980 . ?
C35' H35F 0.980 . ?
C36' H36D 0.980 . ?
C36' H36E 0.980 . ?
C36' H36F 0.980 . ?
C37' H37D 0.980 . ?
C37' H37E 0.980 . ?
C37' H37F 0.980 . ?
C38 C39 1.437(6) . ?
C38 C40 1.426(6) . ?
C41 C42 1.391(4) . ?
C41 C46 1.395(4) . ?
C42 H42 0.950 . ?
C42 C43 1.398(4) . ?
C43 C44 1.383(5) . ?
C43 C47 1.546(5) . ?
C44 H44 0.950 . ?
C44 C45 1.395(5) . ?
C45 C46 1.394(4) . ?
C45 C51 1.535(5) . ?
C46 H46 0.950 . ?
C47 C48 1.558(12) . ?
C47 C49 1.532(12) . ?
C47 C50 1.532(11) . ?
C47 C48' 1.538(11) . ?
C47 C49' 1.542(12) . ?
C47 C50' 1.545(11) . ?
C48 H48A 0.980 . ?
C48 H48B 0.980 . ?
C48 H48C 0.980 . ?
C49 H49A 0.980 . ?
C49 H49B 0.980 . ?
C49 H49C 0.980 . ?
C50 H50A 0.980 . ?
C50 H50B 0.980 . ?
C50 H50C 0.980 . ?
C48' H48D 0.980 . ?
C48' H48E 0.980 . ?
C48' H48F 0.980 . ?
C49' H49D 0.980 . ?
C49' H49E 0.980 . ?
C49' H49F 0.980 . ?
C50' H50D 0.980 . ?
C50' H50E 0.980 . ?
C50' H50F 0.980 . ?
C51 C52 1.492(9) . ?
C51 C53 1.616(9) . ?
C51 C54 1.499(9) . ?
C51 C52' 1.490(8) . ?
C51 C53' 1.491(9) . ?
C51 C54' 1.624(9) . ?
C52 H52A 0.980 . ?
C52 H52B 0.980 . ?
C52 H52C 0.980 . ?
C53 H53A 0.980 . ?
C53 H53B 0.980 . ?
C53 H53C 0.980 . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
C52' H52D 0.980 . ?
C52' H52E 0.980 . ?
C52' H52F 0.980 . ?
C53' H53D 0.980 . ?
C53' H53E 0.980 . ?
C53' H53F 0.980 . ?
C54' H54D 0.980 . ?
C54' H54E 0.980 . ?
C54' H54F 0.980 . ?
C55 H55A 0.990 . ?
C55 H55B 0.990 . ?
C55 H55C 0.990 . ?
C55 H55D 0.990 . ?
C55 C56 1.489(9) . ?
C55 Cl1 1.761(8) . ?
C55 Cl1' 1.723(8) . ?
C56 H56A 0.990 . ?
C56 H56B 0.990 . ?
C56 H56C 0.990 . ?
C56 H56D 0.990 . ?
C56 Cl2 1.812(8) . ?
C56 Cl2' 1.738(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni N2 90.20(10) . . ?
N1 Ni N3 177.59(10) . . ?
N1 Ni N4 90.22(11) . . ?
N2 Ni N3 90.09(10) . . ?
N2 Ni N4 178.29(11) . . ?
N3 Ni N4 89.41(11) . . ?
Ni N1 C1 125.7(2) . . ?
Ni N1 C4 127.2(2) . . ?
C1 N1 C4 106.9(2) . . ?
Ni N2 C6 127.0(2) . . ?
Ni N2 C9 126.4(2) . . ?
C6 N2 C9 106.4(3) . . ?
Ni N3 C11 126.4(2) . . ?
Ni N3 C14 127.2(2) . . ?
C11 N3 C14 106.4(2) . . ?
Ni N4 C16 126.9(2) . . ?
Ni N4 C19 126.2(2) . . ?
C16 N4 C19 106.8(3) . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 C20 122.9(3) . . ?
C2 C1 C20 128.2(3) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
H2 C2 C3 126.2 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(3) . . ?
H3 C3 C4 126.7 . . ?
N1 C4 C3 110.6(3) . . ?
N1 C4 C5 121.6(3) . . ?
C3 C4 C5 127.5(3) . . ?
C4 C5 C6 115.6(3) . . ?
C4 C5 C21 122.2(3) . . ?
C6 C5 C21 122.2(3) . . ?
N2 C6 C5 121.6(3) . . ?
N2 C6 C7 110.7(3) . . ?
C5 C6 C7 127.4(3) . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.6(3) . . ?
H7 C7 C8 126.7 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(3) . . ?
H8 C8 C9 126.0 . . ?
N2 C9 C8 108.1(3) . . ?
N2 C9 C10 123.3(3) . . ?
C8 C9 C10 128.0(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 C24 120.1(3) . . ?
C11 C10 C24 117.6(3) . . ?
N3 C11 C10 123.8(3) . . ?
N3 C11 C12 108.9(3) . . ?
C10 C11 C12 126.2(3) . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C13 107.5(3) . . ?
H12 C12 C13 126.2 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.5(3) . . ?
H13 C13 C14 126.7 . . ?
N3 C14 C13 110.5(3) . . ?
N3 C14 C15 122.2(3) . . ?
C13 C14 C15 127.2(3) . . ?
C14 C15 C16 115.7(3) . . ?
C14 C15 C38 121.4(3) . . ?
C16 C15 C38 122.7(3) . . ?
N4 C16 C15 121.8(3) . . ?
N4 C16 C17 110.2(3) . . ?
C15 C16 C17 127.6(3) . . ?
C16 C17 H17 126.6 . . ?
C16 C17 C18 106.8(3) . . ?
H17 C17 C18 126.6 . . ?
C17 C18 H18 126.3 . . ?
C17 C18 C19 107.4(3) . . ?
H18 C18 C19 126.3 . . ?
N4 C19 C18 108.7(3) . . ?
N4 C19 C20 124.1(3) . . ?
C18 C19 C20 126.0(3) . . ?
C1 C20 C19 122.2(3) . . ?
C1 C20 C41 119.8(3) . . ?
C19 C20 C41 117.5(3) . . ?
C5 C21 S1 126.4(3) . . ?
C5 C21 S2 118.2(3) . . ?
C5 C21 S1' 118.9(3) . . ?
C5 C21 S2' 126.6(3) . . ?
S1 C21 S2 115.1(3) . . ?
S1' C21 S2' 113.9(3) . . ?
C21 S1 C22 96.7(5) . . ?
C21 S2 C23 92.5(4) . . ?
S1 C22 H22A 110.8 . . ?
S1 C22 H22B 110.8 . . ?
S1 C22 C23 104.6(7) . . ?
H22A C22 H22B 108.9 . . ?
H22A C22 C23 110.8 . . ?
H22B C22 C23 110.8 . . ?
S2 C23 C22 105.2(8) . . ?
S2 C23 H23A 110.7 . . ?
S2 C23 H23B 110.7 . . ?
C22 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C21 S1' C22' 95.8(4) . . ?
C21 S2' C23' 96.8(5) . . ?
S1' C22' H22C 110.3 . . ?
S1' C22' H22D 110.3 . . ?
S1' C22' C23' 107.1(8) . . ?
H22C C22' H22D 108.6 . . ?
H22C C22' C23' 110.3 . . ?
H22D C22' C23' 110.3 . . ?
S2' C23' C22' 108.5(8) . . ?
S2' C23' H23C 110.0 . . ?
S2' C23' H23D 110.0 . . ?
C22' C23' H23C 110.0 . . ?
C22' C23' H23D 110.0 . . ?
H23C C23' H23D 108.4 . . ?
C10 C24 C25 120.9(3) . . ?
C10 C24 C29 119.7(3) . . ?
C25 C24 C29 119.4(3) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
H25 C25 C26 119.5 . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 C30 119.1(3) . . ?
C27 C26 C30 122.9(3) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.4(3) . . ?
H27 C27 C28 118.8 . . ?
C27 C28 C29 117.7(3) . . ?
C27 C28 C34 121.3(3) . . ?
C29 C28 C34 121.0(3) . . ?
C24 C29 C28 121.5(3) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C26 C30 C31 109.0(3) . . ?
C26 C30 C32 112.5(3) . . ?
C26 C30 C33 109.4(3) . . ?
C31 C30 C32 108.2(3) . . ?
C31 C30 C33 110.2(3) . . ?
C32 C30 C33 107.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 C35 106.2(5) . . ?
C28 C34 C36 111.4(5) . . ?
C28 C34 C37 109.0(5) . . ?
C28 C34 C35' 111.4(6) . . ?
C28 C34 C36' 109.2(6) . . ?
C28 C34 C37' 115.6(6) . . ?
C35 C34 C36 111.1(7) . . ?
C35 C34 C37 107.4(6) . . ?
C36 C34 C37 111.4(8) . . ?
C35' C34 C36' 107.6(8) . . ?
C35' C34 C37' 110.7(7) . . ?
C36' C34 C37' 101.7(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35' H35D 109.5 . . ?
C34 C35' H35E 109.5 . . ?
C34 C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34 C36' H36D 109.5 . . ?
C34 C36' H36E 109.5 . . ?
C34 C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C34 C37' H37D 109.5 . . ?
C34 C37' H37E 109.5 . . ?
C34 C37' H37F 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C15 C38 C39 122.9(4) . . ?
C15 C38 C40 122.7(4) . . ?
C39 C38 C40 114.2(4) . . ?
N5 C39 C38 177.7(5) . . ?
N6 C40 C38 176.0(6) . . ?
C20 C41 C42 119.2(3) . . ?
C20 C41 C46 120.9(3) . . ?
C42 C41 C46 119.9(3) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(3) . . ?
H42 C42 C43 119.7 . . ?
C42 C43 C44 118.0(3) . . ?
C42 C43 C47 119.1(3) . . ?
C44 C43 C47 122.9(3) . . ?
C43 C44 H44 118.5 . . ?
C43 C44 C45 123.0(3) . . ?
H44 C44 C45 118.5 . . ?
C44 C45 C46 117.8(3) . . ?
C44 C45 C51 121.8(3) . . ?
C46 C45 C51 120.4(3) . . ?
C41 C46 C45 120.7(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C43 C47 C48 106.1(15) . . ?
C43 C47 C49 112.4(16) . . ?
C43 C47 C50 111.4(8) . . ?
C43 C47 C48' 111.3(16) . . ?
C43 C47 C49' 105.8(18) . . ?
C43 C47 C50' 111.3(10) . . ?
C48 C47 C49 108.8(14) . . ?
C48 C47 C50 107.5(12) . . ?
C49 C47 C50 110.4(13) . . ?
C48' C47 C49' 111.4(13) . . ?
C48' C47 C50' 109.3(12) . . ?
C49' C47 C50' 107.6(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50E 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C45 C51 C52 107.5(5) . . ?
C45 C51 C53 106.4(4) . . ?
C45 C51 C54 114.4(5) . . ?
C45 C51 C52' 115.4(5) . . ?
C45 C51 C53' 112.3(5) . . ?
C45 C51 C54' 106.9(4) . . ?
C52 C51 C53 106.3(6) . . ?
C52 C51 C54 117.7(8) . . ?
C53 C51 C54 103.6(7) . . ?
C52' C51 C53' 113.7(7) . . ?
C52' C51 C54' 103.9(7) . . ?
C53' C51 C54' 103.2(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52E 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53E 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C54' H54D 109.5 . . ?
C51 C54' H54E 109.5 . . ?
C51 C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
H55A C55 H55B 107.1 . . ?
H55A C55 C56 107.6 . . ?
H55A C55 Cl1 107.6 . . ?
H55B C55 C56 107.6 . . ?
H55B C55 Cl1 107.6 . . ?
H55C C55 H55D 106.4 . . ?
H55C C55 C56 106.3 . . ?
H55C C55 Cl1' 106.3 . . ?
H55D C55 C56 106.3 . . ?
H55D C55 Cl1' 106.3 . . ?
C56 C55 Cl1 118.7(9) . . ?
C56 C55 Cl1' 124.1(12) . . ?
C55 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
C55 C56 H56C 108.8 . . ?
C55 C56 H56D 108.8 . . ?
C55 C56 Cl2 105.3(9) . . ?
C55 C56 Cl2' 113.7(10) . . ?
H56A C56 H56B 108.8 . . ?
H56A C56 Cl2 110.7 . . ?
H56B C56 Cl2 110.7 . . ?
H56C C56 H56D 107.7 . . ?
H56C C56 Cl2' 108.8 . . ?
H56D C56 Cl2' 108.8 . . ?

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
N2 Ni N1 C1 -148.0(2) . . . . ?
N2 Ni N1 C4 25.1(3) . . . . ?
N4 Ni N1 C1 30.3(2) . . . . ?
N4 Ni N1 C4 -156.6(3) . . . . ?
N1 Ni N2 C6 -25.5(3) . . . . ?
N1 Ni N2 C9 149.1(3) . . . . ?
N3 Ni N2 C6 156.9(3) . . . . ?
N3 Ni N2 C9 -28.5(3) . . . . ?
N2 Ni N3 C11 28.4(2) . . . . ?
N2 Ni N3 C14 -154.3(2) . . . . ?
N4 Ni N3 C11 -150.0(2) . . . . ?
N4 Ni N3 C14 27.3(2) . . . . ?
N1 Ni N4 C16 151.0(2) . . . . ?
N1 Ni N4 C19 -27.2(2) . . . . ?
N3 Ni N4 C16 -31.4(2) . . . . ?
N3 Ni N4 C19 150.4(2) . . . . ?
Ni N1 C1 C2 170.4(2) . . . . ?
Ni N1 C1 C20 -19.1(4) . . . . ?
C4 N1 C1 C2 -3.9(3) . . . . ?
C4 N1 C1 C20 166.7(3) . . . . ?
N1 C1 C2 C3 4.3(4) . . . . ?
C20 C1 C2 C3 -165.6(3) . . . . ?
C1 C2 C3 C4 -2.9(4) . . . . ?
Ni N1 C4 C3 -172.0(2) . . . . ?
Ni N1 C4 C5 1.6(5) . . . . ?
C1 N1 C4 C3 2.1(4) . . . . ?
C1 N1 C4 C5 175.8(3) . . . . ?
C2 C3 C4 N1 0.6(4) . . . . ?
C2 C3 C4 C5 -172.6(3) . . . . ?
N1 C4 C5 C6 -37.3(5) . . . . ?
N1 C4 C5 C21 140.9(4) . . . . ?
C3 C4 C5 C6 135.2(4) . . . . ?
C3 C4 C5 C21 -46.6(6) . . . . ?
Ni N2 C6 C5 -0.8(5) . . . . ?
Ni N2 C6 C7 173.6(3) . . . . ?
C9 N2 C6 C5 -176.2(3) . . . . ?
C9 N2 C6 C7 -1.9(4) . . . . ?
C4 C5 C6 N2 36.9(5) . . . . ?
C4 C5 C6 C7 -136.5(4) . . . . ?
C21 C5 C6 N2 -141.4(4) . . . . ?
C21 C5 C6 C7 45.3(6) . . . . ?
N2 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 173.7(4) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
Ni N2 C9 C8 -172.2(2) . . . . ?
Ni N2 C9 C10 16.4(4) . . . . ?
C6 N2 C9 C8 3.2(4) . . . . ?
C6 N2 C9 C10 -168.1(3) . . . . ?
C7 C8 C9 N2 -3.5(5) . . . . ?
C7 C8 C9 C10 167.4(4) . . . . ?
N2 C9 C10 C11 7.0(5) . . . . ?
N2 C9 C10 C24 178.6(3) . . . . ?
C8 C9 C10 C11 -162.6(4) . . . . ?
C8 C9 C10 C24 9.0(5) . . . . ?
Ni N3 C11 C10 -16.1(4) . . . . ?
Ni N3 C11 C12 174.72(19) . . . . ?
C14 N3 C11 C10 166.1(3) . . . . ?
C14 N3 C11 C12 -3.0(3) . . . . ?
C9 C10 C11 N3 -7.2(4) . . . . ?
C9 C10 C11 C12 160.0(3) . . . . ?
C24 C10 C11 N3 -179.0(3) . . . . ?
C24 C10 C11 C12 -11.8(4) . . . . ?
N3 C11 C12 C13 3.1(3) . . . . ?
C10 C11 C12 C13 -165.7(3) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
Ni N3 C14 C13 -175.8(2) . . . . ?
Ni N3 C14 C15 0.4(4) . . . . ?
C11 N3 C14 C13 1.9(3) . . . . ?
C11 N3 C14 C15 178.1(3) . . . . ?
C12 C13 C14 N3 0.0(4) . . . . ?
C12 C13 C14 C15 -176.0(3) . . . . ?
N3 C14 C15 C16 -34.8(4) . . . . ?
N3 C14 C15 C38 148.2(3) . . . . ?
C13 C14 C15 C16 140.7(3) . . . . ?
C13 C14 C15 C38 -36.2(5) . . . . ?
Ni N4 C16 C15 7.7(4) . . . . ?
Ni N4 C16 C17 -179.0(2) . . . . ?
C19 N4 C16 C15 -173.7(3) . . . . ?
C19 N4 C16 C17 -0.5(3) . . . . ?
C14 C15 C16 N4 30.6(4) . . . . ?
C14 C15 C16 C17 -141.5(3) . . . . ?
C38 C15 C16 N4 -152.5(3) . . . . ?
C38 C15 C16 C17 35.5(5) . . . . ?
N4 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 C18 171.8(3) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
Ni N4 C19 C18 -179.78(19) . . . . ?
Ni N4 C19 C20 12.6(4) . . . . ?
C16 N4 C19 C18 1.7(3) . . . . ?
C16 N4 C19 C20 -166.0(3) . . . . ?
C17 C18 C19 N4 -2.3(3) . . . . ?
C17 C18 C19 C20 165.1(3) . . . . ?
N1 C1 C20 C19 -6.7(4) . . . . ?
N1 C1 C20 C41 -178.4(3) . . . . ?
C2 C1 C20 C19 161.8(3) . . . . ?
C2 C1 C20 C41 -9.8(5) . . . . ?
N4 C19 C20 C1 10.2(4) . . . . ?
N4 C19 C20 C41 -178.0(2) . . . . ?
C18 C19 C20 C1 -155.3(3) . . . . ?
C18 C19 C20 C41 16.5(4) . . . . ?
C4 C5 C21 S1 -10.2(6) . . . . ?
C4 C5 C21 S2 176.5(4) . . . . ?
C4 C5 C21 S1' 6.4(6) . . . . ?
C4 C5 C21 S2' -164.8(4) . . . . ?
C6 C5 C21 S1 167.9(4) . . . . ?
C6 C5 C21 S2 -5.4(6) . . . . ?
C6 C5 C21 S1' -175.5(4) . . . . ?
C6 C5 C21 S2' 13.3(6) . . . . ?
C5 C21 S1 C22 173.9(6) . . . . ?
S2 C21 S1 C22 -12.7(6) . . . . ?
C5 C21 S2 C23 160.8(5) . . . . ?
S1 C21 S2 C23 -13.2(6) . . . . ?
C21 S1 C22 C23 41.2(11) . . . . ?
S1 C22 C23 S2 -53.6(12) . . . . ?
C21 S2 C23 C22 40.9(10) . . . . ?
C5 C21 S1' C22' -164.3(6) . . . . ?
S2' C21 S1' C22' 8.0(7) . . . . ?
C5 C21 S2' C23' -174.7(6) . . . . ?
S1' C21 S2' C23' 13.7(6) . . . . ?
C21 S1' C22' C23' -32.3(12) . . . . ?
S1' C22' C23' S2' 45.3(15) . . . . ?
C21 S2' C23' C22' -36.7(12) . . . . ?
C9 C10 C24 C25 -57.3(4) . . . . ?
C9 C10 C24 C29 123.9(4) . . . . ?
C11 C10 C24 C25 114.6(3) . . . . ?
C11 C10 C24 C29 -64.2(4) . . . . ?
C10 C24 C25 C26 -179.3(3) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C24 C25 C26 C30 -179.8(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C30 C26 C27 C28 -179.2(3) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C26 C27 C28 C34 -179.7(3) . . . . ?
C27 C28 C29 C24 1.4(5) . . . . ?
C34 C28 C29 C24 179.5(3) . . . . ?
C10 C24 C29 C28 178.4(3) . . . . ?
C25 C24 C29 C28 -0.4(5) . . . . ?
C25 C26 C30 C31 59.7(4) . . . . ?
C25 C26 C30 C32 179.7(3) . . . . ?
C25 C26 C30 C33 -60.8(4) . . . . ?
C27 C26 C30 C31 -120.4(4) . . . . ?
C27 C26 C30 C32 -0.4(5) . . . . ?
C27 C26 C30 C33 119.1(3) . . . . ?
C27 C28 C34 C35 105.4(9) . . . . ?
C27 C28 C34 C36 -15.7(11) . . . . ?
C27 C28 C34 C37 -139.1(8) . . . . ?
C27 C28 C34 C35' 67.1(12) . . . . ?
C27 C28 C34 C36' -51.6(10) . . . . ?
C27 C28 C34 C37' -165.5(10) . . . . ?
C29 C28 C34 C35 -72.6(10) . . . . ?
C29 C28 C34 C36 166.2(11) . . . . ?
C29 C28 C34 C37 42.8(8) . . . . ?
C29 C28 C34 C35' -110.9(12) . . . . ?
C29 C28 C34 C36' 130.4(10) . . . . ?
C29 C28 C34 C37' 16.5(11) . . . . ?
C14 C15 C38 C39 -4.4(5) . . . . ?
C14 C15 C38 C40 -179.2(3) . . . . ?
C16 C15 C38 C39 178.9(3) . . . . ?
C16 C15 C38 C40 4.1(5) . . . . ?
C1 C20 C41 C42 -120.6(4) . . . . ?
C1 C20 C41 C46 60.9(5) . . . . ?
C19 C20 C41 C42 67.3(4) . . . . ?
C19 C20 C41 C46 -111.1(4) . . . . ?
C20 C41 C42 C43 -179.0(4) . . . . ?
C46 C41 C42 C43 -0.6(6) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C41 C42 C43 C47 179.9(4) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C47 C43 C44 C45 -179.0(4) . . . . ?
C43 C44 C45 C46 -1.2(7) . . . . ?
C43 C44 C45 C51 178.1(4) . . . . ?
C44 C45 C46 C41 1.5(6) . . . . ?
C51 C45 C46 C41 -177.9(4) . . . . ?
C20 C41 C46 C45 177.8(4) . . . . ?
C42 C41 C46 C45 -0.6(6) . . . . ?
C42 C43 C47 C48 60.0(16) . . . . ?
C42 C43 C47 C49 -58.7(14) . . . . ?
C42 C43 C47 C50 176.7(16) . . . . ?
C42 C43 C47 C48' 63.7(13) . . . . ?
C42 C43 C47 C49' -57.5(16) . . . . ?
C42 C43 C47 C50' -174(2) . . . . ?
C44 C43 C47 C48 -120.9(15) . . . . ?
C44 C43 C47 C49 120.4(14) . . . . ?
C44 C43 C47 C50 -4.2(17) . . . . ?
C44 C43 C47 C48' -117.2(13) . . . . ?
C44 C43 C47 C49' 121.5(15) . . . . ?
C44 C43 C47 C50' 5(2) . . . . ?
C44 C45 C51 C52 -58.9(8) . . . . ?
C44 C45 C51 C53 54.6(6) . . . . ?
C44 C45 C51 C54 168.4(8) . . . . ?
C44 C45 C51 C52' -4.4(9) . . . . ?
C44 C45 C51 C53' 128.1(7) . . . . ?
C44 C45 C51 C54' -119.4(6) . . . . ?
C46 C45 C51 C52 120.4(7) . . . . ?
C46 C45 C51 C53 -126.0(5) . . . . ?
C46 C45 C51 C54 -12.3(9) . . . . ?
C46 C45 C51 C52' 174.9(8) . . . . ?
C46 C45 C51 C53' -52.5(8) . . . . ?
C46 C45 C51 C54' 59.9(6) . . . . ?
Cl1 C55 C56 Cl2 -75.3(13) . . . . ?
Cl1' C55 C56 Cl2' -90.3(14) . . . . ?

_refine_diff_density_max         0.894
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.100

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane and methanol'
####################################################################### 
# 
# 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_oxdp28_Ni10
_database_code_depnum_ccdc_archive 'CCDC 1822193'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H64 N4 Ni S2 Si,C2 H4 Cl2'
_chemical_formula_sum            'C58 H68 Cl2 N4 Ni S2 Si'
_chemical_formula_weight         1042.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0780 0.0670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1190 0.1180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3580 1.0750 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1430 0.1530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   26.289(2)
_cell_length_b                   15.6605(14)
_cell_length_c                   28.462(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.794(2)
_cell_angle_gamma                90
_cell_volume                     11025.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15432
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      25.80

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             4416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6932
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31817
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         25.817
_diffrn_reflns_theta_full        24.577
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.512
_diffrn_reflns_point_group_measured_fraction_full 0.518
_reflns_number_total             31817
_reflns_number_gt                29230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          'Refined as a 4-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.186(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         31817
_refine_ls_number_parameters     2412
_refine_ls_number_restraints     5129
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1419
_refine_ls_wR_factor_ref         0.4066
_refine_ls_wR_factor_gt          0.3897
_refine_ls_goodness_of_fit_ref   1.646
_refine_ls_restrained_S_all      1.576
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.31871(7) 0.20042(10) 0.89369(6) 0.0159(4) Uani 1 1 d D U . . .
N1A N 0.3319(4) 0.3209(5) 0.8869(4) 0.016(2) Uani 1 1 d D U . . .
N2A N 0.3891(4) 0.1753(6) 0.8911(5) 0.021(2) Uani 1 1 d D U . . .
N3A N 0.3043(4) 0.0809(6) 0.8973(4) 0.019(2) Uani 1 1 d D U . . .
N4A N 0.2499(4) 0.2273(6) 0.8989(5) 0.025(2) Uani 1 1 d D U . . .
C1A C 0.2932(4) 0.3852(7) 0.8731(5) 0.021(3) Uani 1 1 d D U . . .
C2A C 0.3191(5) 0.4644(7) 0.8679(5) 0.024(3) Uani 1 1 d D U . . .
H2A H 0.301450 0.517196 0.856329 0.029 Uiso 1 1 calc R U . . .
C3A C 0.3721(5) 0.4498(7) 0.8821(5) 0.022(3) Uani 1 1 d D U . . .
H3A H 0.399548 0.490756 0.884684 0.027 Uiso 1 1 calc R U . . .
C4A C 0.3795(4) 0.3603(7) 0.8928(5) 0.022(3) Uani 1 1 d D U . . .
C5A C 0.4296(4) 0.3184(7) 0.9064(5) 0.021(2) Uani 1 1 d D U . . .
C6A C 0.4324(5) 0.2297(7) 0.9016(5) 0.023(3) Uani 1 1 d D U . . .
C7A C 0.4798(5) 0.1861(9) 0.9001(7) 0.033(3) Uani 1 1 d D U . . .
H7A H 0.514821 0.209719 0.906584 0.040 Uiso 1 1 calc R U . . .
C8A C 0.4645(5) 0.1052(8) 0.8877(6) 0.028(3) Uani 1 1 d D U . . .
H8A H 0.486674 0.060589 0.882940 0.033 Uiso 1 1 calc R U . . .
C9A C 0.4092(5) 0.0981(7) 0.8831(5) 0.021(3) Uani 1 1 d D U . . .
C10A C 0.3782(5) 0.0235(7) 0.8712(5) 0.022(3) Uani 1 1 d D U . . .
C11A C 0.3296(5) 0.0159(7) 0.8802(5) 0.025(3) Uani 1 1 d D U . . .
C12A C 0.3023(5) -0.0638(7) 0.8808(5) 0.020(3) Uani 1 1 d D U . . .
H12A H 0.310401 -0.117808 0.869830 0.024 Uiso 1 1 calc R U . . .
C13A C 0.2629(6) -0.0463(7) 0.9000(5) 0.026(3) Uani 1 1 d D U . . .
H13A H 0.239448 -0.086967 0.906656 0.032 Uiso 1 1 calc R U . . .
C14A C 0.2625(5) 0.0435(7) 0.9085(5) 0.019(2) Uani 1 1 d D U . . .
C15A C 0.2264(5) 0.0880(7) 0.9246(5) 0.021(3) Uani 1 1 d D U . . .
C16A C 0.2188(5) 0.1748(7) 0.9171(5) 0.024(3) Uani 1 1 d D U . . .
C17A C 0.1715(5) 0.2187(9) 0.9171(6) 0.032(3) Uani 1 1 d D U . . .
H17A H 0.144183 0.196895 0.928632 0.039 Uiso 1 1 calc R U . . .
C18A C 0.1726(6) 0.2979(9) 0.8974(6) 0.034(3) Uani 1 1 d D U . . .
H18A H 0.145873 0.341155 0.892334 0.041 Uiso 1 1 calc R U . . .
C19A C 0.2211(5) 0.3037(7) 0.8859(6) 0.025(3) Uani 1 1 d D U . . .
C20A C 0.2406(4) 0.3783(7) 0.8720(5) 0.021(2) Uani 1 1 d D U . . .
C21A C 0.4778(5) 0.3677(8) 0.9174(5) 0.023(3) Uani 1 1 d D U . . .
C22A C 0.5205(5) 0.4063(9) 0.9300(5) 0.027(3) Uani 1 1 d D U . . .
C23A C 0.6352(6) 0.3615(10) 0.9792(6) 0.038(4) Uani 1 1 d D U . . .
H23A H 0.631813 0.314272 0.955795 0.058 Uiso 1 1 calc R U . . .
H23B H 0.672511 0.382423 0.990984 0.058 Uiso 1 1 calc R U . . .
H23C H 0.625569 0.341493 1.007765 0.058 Uiso 1 1 calc R U . . .
C24A C 0.6016(6) 0.4830(12) 0.8897(6) 0.039(4) Uani 1 1 d D U . . .
H24A H 0.597863 0.433542 0.867680 0.059 Uiso 1 1 calc R U . . .
H24B H 0.575443 0.527025 0.872332 0.059 Uiso 1 1 calc R U . . .
H24C H 0.638312 0.506077 0.898577 0.059 Uiso 1 1 calc R U . . .
C25A C 0.5947(7) 0.5380(10) 0.9904(6) 0.044(4) Uani 1 1 d D U . . .
H25A H 0.631140 0.562149 0.999973 0.067 Uiso 1 1 calc R U . . .
H25B H 0.568059 0.582123 0.974311 0.067 Uiso 1 1 calc R U . . .
H25C H 0.588028 0.516987 1.020254 0.067 Uiso 1 1 calc R U . . .
C26A C 0.1886(5) 0.0409(8) 0.9460(5) 0.026(3) Uani 1 1 d D U . . .
H26A H 0.174962 0.084946 0.964280 0.031 Uiso 1 1 calc R U . . .
C27A C 0.1497(6) -0.0700(14) 0.9919(6) 0.047(4) Uani 1 1 d D U . . .
H27A H 0.149392 -0.130011 1.002837 0.057 Uiso 1 1 calc R U . . .
H27B H 0.141590 -0.032992 1.016698 0.057 Uiso 1 1 calc R U . . .
C28A C 0.1073(7) -0.0587(14) 0.9429(6) 0.055(5) Uani 1 1 d D U . . .
H28A H 0.076645 -0.027522 0.947676 0.066 Uiso 1 1 calc R U . . .
H28B H 0.093900 -0.115681 0.929163 0.066 Uiso 1 1 calc R U . . .
C29A C 0.4038(5) -0.0535(7) 0.8572(4) 0.019(2) Uani 1 1 d D U . . .
C30A C 0.4143(5) -0.0512(8) 0.8129(4) 0.022(3) Uani 1 1 d D U . . .
H30A H 0.404667 -0.002287 0.792013 0.026 Uiso 1 1 calc R U . . .
C31A C 0.4394(6) -0.1214(8) 0.7985(4) 0.025(3) Uani 1 1 d D U . . .
C32A C 0.4532(6) -0.1928(8) 0.8305(5) 0.028(3) Uani 1 1 d D U . . .
H32A H 0.471177 -0.239737 0.821939 0.034 Uiso 1 1 calc R U . . .
C33A C 0.4411(6) -0.1962(7) 0.8743(4) 0.022(3) Uani 1 1 d D U . . .
C34A C 0.4179(6) -0.1252(7) 0.8878(5) 0.020(3) Uani 1 1 d D U . . .
H34A H 0.411487 -0.125383 0.918727 0.024 Uiso 1 1 calc R U . . .
C35A C 0.4503(6) -0.1170(9) 0.7493(5) 0.030(3) Uani 1 1 d D U . . .
C36A C 0.4658(10) -0.0294(12) 0.7398(8) 0.061(5) Uani 1 1 d D U . . .
H36A H 0.438402 0.011162 0.742177 0.091 Uiso 1 1 calc R U . . .
H36B H 0.500888 -0.014818 0.764559 0.091 Uiso 1 1 calc R U . . .
H36C H 0.468326 -0.026599 0.706222 0.091 Uiso 1 1 calc R U . . .
C37A C 0.4899(10) -0.1808(15) 0.7462(9) 0.073(6) Uani 1 1 d D U . . .
H37A H 0.478167 -0.237602 0.752730 0.109 Uiso 1 1 calc R U . . .
H37B H 0.492651 -0.179544 0.712735 0.109 Uiso 1 1 calc R U . . .
H37C H 0.525213 -0.167763 0.771072 0.109 Uiso 1 1 calc R U . . .
C38A C 0.3997(8) -0.1353(18) 0.7070(7) 0.073(6) Uani 1 1 d D U . . .
H38A H 0.371785 -0.094136 0.707398 0.109 Uiso 1 1 calc R U . . .
H38B H 0.406725 -0.130481 0.675438 0.109 Uiso 1 1 calc R U . . .
H38C H 0.387409 -0.193245 0.710470 0.109 Uiso 1 1 calc R U . . .
C39A C 0.4544(6) -0.2760(8) 0.9079(5) 0.033(3) Uani 1 1 d D U . . .
C40A C 0.4922(8) -0.2530(11) 0.9594(6) 0.048(4) Uani 1 1 d D U . . .
H40A H 0.477001 -0.205045 0.972479 0.073 Uiso 1 1 calc R U . . .
H40B H 0.496566 -0.302293 0.981628 0.073 Uiso 1 1 calc R U . . .
H40C H 0.527404 -0.236594 0.957563 0.073 Uiso 1 1 calc R U . . .
C41A C 0.4771(7) -0.3509(9) 0.8865(7) 0.039(4) Uani 1 1 d D U . . .
H41A H 0.452097 -0.364929 0.853145 0.059 Uiso 1 1 calc R U . . .
H41B H 0.512290 -0.334967 0.884349 0.059 Uiso 1 1 calc R U . . .
H41C H 0.481451 -0.400667 0.908413 0.059 Uiso 1 1 calc R U . . .
C42A C 0.4006(7) -0.3106(13) 0.9116(8) 0.055(5) Uani 1 1 d D U . . .
H42A H 0.376044 -0.325581 0.878153 0.082 Uiso 1 1 calc R U . . .
H42B H 0.407872 -0.361492 0.932896 0.082 Uiso 1 1 calc R U . . .
H42C H 0.383761 -0.266672 0.926019 0.082 Uiso 1 1 calc R U . . .
C43A C 0.2037(5) 0.4542(7) 0.8591(5) 0.024(3) Uani 1 1 d D U . . .
C44A C 0.1578(5) 0.4514(8) 0.8164(5) 0.029(3) Uani 1 1 d D U . . .
H44A H 0.149357 0.400515 0.797112 0.034 Uiso 1 1 calc R U . . .
C45A C 0.1243(5) 0.5215(8) 0.8018(4) 0.026(3) Uani 1 1 d D U . . .
C46A C 0.1384(5) 0.5966(8) 0.8311(4) 0.022(3) Uani 1 1 d D U . . .
H46A H 0.115669 0.645355 0.821624 0.026 Uiso 1 1 calc R U . . .
C47A C 0.1843(5) 0.6010(7) 0.8732(4) 0.022(3) Uani 1 1 d D U . . .
C48A C 0.2168(5) 0.5280(7) 0.8879(5) 0.022(3) Uani 1 1 d D U . . .
H48A H 0.247590 0.528927 0.917436 0.026 Uiso 1 1 calc R U . . .
C49A C 0.0741(6) 0.5215(10) 0.7542(5) 0.034(3) Uani 1 1 d D U . . .
C50A C 0.0592(10) 0.4350(13) 0.7331(9) 0.082(7) Uani 1 1 d D U . . .
H50A H 0.054195 0.397331 0.758719 0.122 Uiso 1 1 calc R U . . .
H50B H 0.025475 0.438012 0.704597 0.122 Uiso 1 1 calc R U . . .
H50C H 0.088072 0.412452 0.722140 0.122 Uiso 1 1 calc R U . . .
C51A C 0.0232(7) 0.5509(15) 0.7655(8) 0.058(5) Uani 1 1 d D U . . .
H51A H 0.029081 0.608463 0.779876 0.087 Uiso 1 1 calc R U . . .
H51B H -0.008004 0.551458 0.734529 0.087 Uiso 1 1 calc R U . . .
H51C H 0.016173 0.511389 0.789355 0.087 Uiso 1 1 calc R U . . .
C52A C 0.0830(9) 0.5865(16) 0.7175(7) 0.067(6) Uani 1 1 d D U . . .
H52A H 0.092644 0.641909 0.734053 0.101 Uiso 1 1 calc R U . . .
H52B H 0.112305 0.566705 0.706183 0.101 Uiso 1 1 calc R U . . .
H52C H 0.049708 0.592265 0.688640 0.101 Uiso 1 1 calc R U . . .
C53A C 0.2000(5) 0.6814(7) 0.9064(4) 0.020(3) Uani 1 1 d D U . . .
C54A C 0.1941(7) 0.6643(9) 0.9564(5) 0.033(3) Uani 1 1 d D U . . .
H54A H 0.216807 0.615531 0.972315 0.050 Uiso 1 1 calc R U . . .
H54B H 0.205514 0.714836 0.977707 0.050 Uiso 1 1 calc R U . . .
H54C H 0.156256 0.651408 0.951770 0.050 Uiso 1 1 calc R U . . .
C55A C 0.1648(6) 0.7571(9) 0.8817(6) 0.034(3) Uani 1 1 d D U . . .
H55A H 0.168558 0.768256 0.849182 0.051 Uiso 1 1 calc R U . . .
H55B H 0.126894 0.744215 0.877082 0.051 Uiso 1 1 calc R U . . .
H55C H 0.176152 0.807643 0.903019 0.051 Uiso 1 1 calc R U . . .
C56A C 0.2589(5) 0.7073(11) 0.9144(7) 0.036(3) Uani 1 1 d D U . . .
H56A H 0.263075 0.718541 0.882039 0.054 Uiso 1 1 calc R U . . .
H56B H 0.267912 0.759020 0.935008 0.054 Uiso 1 1 calc R U . . .
H56C H 0.283270 0.660948 0.931359 0.054 Uiso 1 1 calc R U . . .
Si1A Si 0.58865(16) 0.4500(3) 0.94710(17) 0.0292(9) Uani 1 1 d D U . . .
S1A S 0.21615(17) -0.0445(3) 0.99071(16) 0.0346(9) Uani 1 1 d D U . . .
S2A S 0.12833(16) -0.0024(3) 0.89807(17) 0.0330(9) Uani 1 1 d D U . . .
Ni1B Ni 0.39540(7) 0.39091(10) 0.60923(7) 0.0173(4) Uani 1 1 d D U . . .
N1B N 0.4112(4) 0.5111(6) 0.6087(5) 0.023(2) Uani 1 1 d D U . . .
N2B N 0.4677(4) 0.3649(6) 0.6121(5) 0.023(2) Uani 1 1 d D U . . .
N3B N 0.3799(4) 0.2720(6) 0.6123(5) 0.021(2) Uani 1 1 d D U . . .
N4B N 0.3236(4) 0.4182(6) 0.6056(5) 0.023(2) Uani 1 1 d D U . . .
C1B C 0.3832(5) 0.5807(7) 0.6203(5) 0.019(3) Uani 1 1 d D U . . .
C2B C 0.4119(5) 0.6581(8) 0.6201(6) 0.028(3) Uani 1 1 d D U . . .
H2B H 0.402032 0.713269 0.627900 0.034 Uiso 1 1 calc R U . . .
C3B C 0.4544(6) 0.6398(8) 0.6070(6) 0.029(3) Uani 1 1 d D U . . .
H3B H 0.479677 0.679314 0.602271 0.035 Uiso 1 1 calc R U . . .
C4B C 0.4551(5) 0.5490(7) 0.6015(5) 0.021(3) Uani 1 1 d D U . . .
C5B C 0.4945(5) 0.5045(7) 0.5893(5) 0.020(3) Uani 1 1 d D U . . .
C6B C 0.5008(5) 0.4158(7) 0.5972(5) 0.018(2) Uani 1 1 d D U . . .
C7B C 0.5487(5) 0.3703(9) 0.5979(6) 0.031(3) Uani 1 1 d D U . . .
H7B H 0.577268 0.391021 0.587645 0.037 Uiso 1 1 calc R U . . .
C8B C 0.5445(5) 0.2929(8) 0.6160(6) 0.029(3) Uani 1 1 d D U . . .
H8B H 0.570587 0.248484 0.622262 0.035 Uiso 1 1 calc R U . . .
C9B C 0.4937(5) 0.2888(7) 0.6242(5) 0.023(3) Uani 1 1 d D U . . .
C10B C 0.4721(4) 0.2143(7) 0.6354(5) 0.022(3) Uani 1 1 d D U . . .
C11B C 0.4178(4) 0.2069(8) 0.6304(5) 0.024(3) Uani 1 1 d D U . . .
C12B C 0.3902(5) 0.1290(8) 0.6322(5) 0.027(3) Uani 1 1 d D U . . .
H12B H 0.406607 0.076016 0.645140 0.032 Uiso 1 1 calc R U . . .
C13B C 0.3364(5) 0.1445(7) 0.6120(5) 0.024(3) Uani 1 1 d D U . . .
H13B H 0.308027 0.104184 0.607098 0.028 Uiso 1 1 calc R U . . .
C14B C 0.3305(4) 0.2342(7) 0.5994(5) 0.022(3) Uani 1 1 d D U . . .
C15B C 0.2817(4) 0.2775(7) 0.5829(5) 0.021(3) Uani 1 1 d D U . . .
C16B C 0.2796(5) 0.3645(7) 0.5911(5) 0.021(3) Uani 1 1 d D U . . .
C17B C 0.2319(5) 0.4116(9) 0.5867(6) 0.032(3) Uani 1 1 d D U . . .
H17B H 0.195758 0.391166 0.573566 0.039 Uiso 1 1 calc R U . . .
C18B C 0.2476(5) 0.4914(8) 0.6048(6) 0.029(3) Uani 1 1 d D U . . .
H18B H 0.225036 0.534871 0.610335 0.035 Uiso 1 1 calc R U . . .
C19B C 0.3039(5) 0.4976(7) 0.6139(6) 0.029(3) Uani 1 1 d D U . . .
C20B C 0.3331(5) 0.5725(7) 0.6242(5) 0.022(3) Uani 1 1 d D U . . .
C21B C 0.5329(5) 0.5496(9) 0.5736(5) 0.025(3) Uani 1 1 d D U . . .
C22B C 0.5663(5) 0.5909(9) 0.5614(5) 0.025(3) Uani 1 1 d D U . . .
C23B C 0.6469(6) 0.5581(11) 0.5111(7) 0.042(4) Uani 1 1 d D U . . .
H23D H 0.662090 0.511096 0.534322 0.064 Uiso 1 1 calc R U . . .
H23E H 0.617657 0.536447 0.482009 0.064 Uiso 1 1 calc R U . . .
H23F H 0.675210 0.583127 0.500207 0.064 Uiso 1 1 calc R U . . .
C24B C 0.6734(6) 0.6787(12) 0.6003(5) 0.041(4) Uani 1 1 d D U . . .
H24D H 0.687886 0.629823 0.622259 0.062 Uiso 1 1 calc R U . . .
H24E H 0.702398 0.705459 0.591155 0.062 Uiso 1 1 calc R U . . .
H24F H 0.658301 0.720302 0.617686 0.062 Uiso 1 1 calc R U . . .
C25B C 0.5911(8) 0.7297(11) 0.5009(6) 0.049(4) Uani 1 1 d D U . . .
H25D H 0.619575 0.756860 0.491110 0.073 Uiso 1 1 calc R U . . .
H25E H 0.562762 0.708150 0.471042 0.073 Uiso 1 1 calc R U . . .
H25F H 0.575477 0.771704 0.517640 0.073 Uiso 1 1 calc R U . . .
C26B C 0.2278(5) 0.2332(8) 0.5614(5) 0.027(3) Uani 1 1 d D U . . .
H26B H 0.201354 0.277349 0.542314 0.032 Uiso 1 1 calc R U . . .
C27B C 0.1551(6) 0.1227(12) 0.5153(6) 0.039(4) Uani 1 1 d D U . . .
H27C H 0.130160 0.164282 0.492865 0.047 Uiso 1 1 calc R U . . .
H27D H 0.144842 0.064918 0.501218 0.047 Uiso 1 1 calc R U . . .
C28B C 0.1496(6) 0.1272(12) 0.5657(6) 0.041(4) Uani 1 1 d D U . . .
H28C H 0.150874 0.068599 0.579206 0.050 Uiso 1 1 calc R U . . .
H28D H 0.113847 0.151853 0.562471 0.050 Uiso 1 1 calc R U . . .
C29B C 0.5087(5) 0.1381(7) 0.6528(5) 0.024(3) Uani 1 1 d D U . . .
C30B C 0.5534(6) 0.1409(10) 0.6964(5) 0.039(4) Uani 1 1 d D U . . .
H30B H 0.560491 0.190947 0.716466 0.046 Uiso 1 1 calc R U . . .
C31B C 0.5888(6) 0.0692(10) 0.7111(6) 0.043(4) Uani 1 1 d D U . . .
C32B C 0.5779(6) -0.0013(9) 0.6792(5) 0.035(3) Uani 1 1 d D U . . .
H32B H 0.601110 -0.049495 0.688085 0.042 Uiso 1 1 calc R U . . .
C33B C 0.5342(6) -0.0035(8) 0.6348(5) 0.028(3) Uani 1 1 d D U . . .
C34B C 0.4997(5) 0.0672(7) 0.6210(5) 0.020(3) Uani 1 1 d D U . . .
H34B H 0.470365 0.067050 0.590241 0.024 Uiso 1 1 calc R U . . .
C35B C 0.6383(8) 0.0717(13) 0.7583(7) 0.071(6) Uani 1 1 d D U . . .
C36B C 0.6561(11) 0.1587(16) 0.7749(12) 0.096(8) Uani 1 1 d D U . . .
H36D H 0.626234 0.190374 0.779975 0.144 Uiso 1 1 calc R U . . .
H36E H 0.686634 0.156403 0.806396 0.144 Uiso 1 1 calc R U . . .
H36F H 0.667394 0.187516 0.749497 0.144 Uiso 1 1 calc R U . . .
C37B C 0.6865(9) 0.0319(19) 0.7523(11) 0.091(7) Uani 1 1 d D U . . .
H37D H 0.678176 -0.027256 0.741098 0.136 Uiso 1 1 calc R U . . .
H37E H 0.696999 0.063801 0.727399 0.136 Uiso 1 1 calc R U . . .
H37F H 0.716239 0.032689 0.784297 0.136 Uiso 1 1 calc R U . . .
C38B C 0.6318(14) 0.018(2) 0.7986(11) 0.130(10) Uani 1 1 d D U . . .
H38D H 0.619868 -0.039133 0.785629 0.195 Uiso 1 1 calc R U . . .
H38E H 0.666381 0.014113 0.826044 0.195 Uiso 1 1 calc R U . . .
H38F H 0.604672 0.043858 0.810908 0.195 Uiso 1 1 calc R U . . .
C39B C 0.5240(6) -0.0810(8) 0.5991(5) 0.034(3) Uani 1 1 d D U . . .
C40B C 0.5282(8) -0.0558(13) 0.5489(6) 0.050(4) Uani 1 1 d D U . . .
H40D H 0.503634 -0.008140 0.534884 0.074 Uiso 1 1 calc R U . . .
H40E H 0.565400 -0.038528 0.553543 0.074 Uiso 1 1 calc R U . . .
H40F H 0.518295 -0.104655 0.526092 0.074 Uiso 1 1 calc R U . . .
C41B C 0.5628(7) -0.1559(10) 0.6206(7) 0.047(4) Uani 1 1 d D U . . .
H41D H 0.560331 -0.172667 0.652999 0.070 Uiso 1 1 calc R U . . .
H41E H 0.552758 -0.204482 0.597605 0.070 Uiso 1 1 calc R U . . .
H41F H 0.599862 -0.138355 0.625056 0.070 Uiso 1 1 calc R U . . .
C42B C 0.4671(6) -0.1171(11) 0.5909(7) 0.043(4) Uani 1 1 d D U . . .
H42D H 0.464216 -0.133385 0.623090 0.065 Uiso 1 1 calc R U . . .
H42E H 0.439989 -0.073443 0.575135 0.065 Uiso 1 1 calc R U . . .
H42F H 0.461058 -0.167314 0.569136 0.065 Uiso 1 1 calc R U . . .
C43B C 0.3056(5) 0.6488(7) 0.6367(5) 0.023(3) Uani 1 1 d D U . . .
C44B C 0.2933(6) 0.6490(9) 0.6803(5) 0.028(3) Uani 1 1 d D U . . .
H44B H 0.302613 0.601111 0.702049 0.033 Uiso 1 1 calc R U . . .
C45B C 0.2674(6) 0.7192(8) 0.6927(5) 0.026(3) Uani 1 1 d D U . . .
C46B C 0.2590(6) 0.7918(8) 0.6628(5) 0.027(3) Uani 1 1 d D U . . .
H46B H 0.244873 0.841837 0.672681 0.032 Uiso 1 1 calc R U . . .
C47B C 0.2709(6) 0.7926(7) 0.6186(5) 0.026(3) Uani 1 1 d D U . . .
C48B C 0.2949(6) 0.7205(7) 0.6057(5) 0.022(3) Uani 1 1 d D U . . .
H48B H 0.303731 0.720345 0.576041 0.026 Uiso 1 1 calc R U . . .
C49B C 0.2526(6) 0.7216(9) 0.7408(5) 0.033(3) Uani 1 1 d D U . . .
C50B C 0.2512(10) 0.6350(13) 0.7619(8) 0.066(6) Uani 1 1 d D U . . .
H50D H 0.225572 0.598957 0.736638 0.100 Uiso 1 1 calc R U . . .
H50E H 0.287315 0.609382 0.771738 0.100 Uiso 1 1 calc R U . . .
H50F H 0.239758 0.639537 0.791184 0.100 Uiso 1 1 calc R U . . .
C51B C 0.1965(8) 0.7610(17) 0.7281(9) 0.074(6) Uani 1 1 d D U . . .
H51D H 0.196445 0.818157 0.714072 0.110 Uiso 1 1 calc R U . . .
H51E H 0.170004 0.724985 0.703511 0.110 Uiso 1 1 calc R U . . .
H51F H 0.186900 0.765036 0.758397 0.110 Uiso 1 1 calc R U . . .
C52B C 0.2918(10) 0.7803(18) 0.7784(9) 0.086(7) Uani 1 1 d D U . . .
H52D H 0.291669 0.836505 0.763301 0.130 Uiso 1 1 calc R U . . .
H52E H 0.280718 0.786146 0.807866 0.130 Uiso 1 1 calc R U . . .
H52F H 0.328275 0.755991 0.788420 0.130 Uiso 1 1 calc R U . . .
C53B C 0.2614(6) 0.8724(8) 0.5848(5) 0.031(3) Uani 1 1 d D U . . .
C54B C 0.2120(8) 0.8558(14) 0.5390(7) 0.060(5) Uani 1 1 d D U . . .
H54D H 0.181186 0.841059 0.549390 0.090 Uiso 1 1 calc R U . . .
H54E H 0.203447 0.907223 0.518120 0.090 Uiso 1 1 calc R U . . .
H54F H 0.219503 0.808420 0.519782 0.090 Uiso 1 1 calc R U . . .
C55B C 0.2465(8) 0.9487(10) 0.6112(7) 0.043(4) Uani 1 1 d D U . . .
H55D H 0.214036 0.935035 0.619348 0.064 Uiso 1 1 calc R U . . .
H55E H 0.276449 0.961357 0.641962 0.064 Uiso 1 1 calc R U . . .
H55F H 0.239324 0.998609 0.589115 0.064 Uiso 1 1 calc R U . . .
C56B C 0.3117(7) 0.8959(14) 0.5728(8) 0.053(5) Uani 1 1 d D U . . .
H56D H 0.341818 0.905700 0.603907 0.080 Uiso 1 1 calc R U . . .
H56E H 0.320849 0.849202 0.554185 0.080 Uiso 1 1 calc R U . . .
H56F H 0.304793 0.948006 0.552523 0.080 Uiso 1 1 calc R U . . .
Si1B Si 0.61955(16) 0.6417(3) 0.54312(15) 0.0246(8) Uani 1 1 d D U . . .
S1B S 0.22393(17) 0.1457(3) 0.51824(16) 0.0346(9) Uani 1 1 d D U . . .
S2B S 0.20126(17) 0.1900(3) 0.60872(16) 0.0365(10) Uani 1 1 d D U . . .
Ni1C Ni -0.14477(7) 0.21795(11) 0.89473(7) 0.0197(4) Uani 1 1 d D U . . .
N1C N -0.1610(4) 0.0992(6) 0.8952(5) 0.024(2) Uani 1 1 d D U . . .
N2C N -0.2170(4) 0.2462(6) 0.8925(4) 0.023(2) Uani 1 1 d D U . . .
N3C N -0.1296(4) 0.3383(6) 0.8926(4) 0.022(2) Uani 1 1 d D U . . .
N4C N -0.0727(4) 0.1930(7) 0.8978(5) 0.025(2) Uani 1 1 d D U . . .
C1C C -0.1325(5) 0.0321(7) 0.8825(6) 0.024(3) Uani 1 1 d D U . . .
C2C C -0.1619(6) -0.0453(9) 0.8803(7) 0.036(3) Uani 1 1 d D U . . .
H2C H -0.153799 -0.099232 0.869293 0.043 Uiso 1 1 calc R U . . .
C3C C -0.2032(6) -0.0281(8) 0.8967(6) 0.033(3) Uani 1 1 d D U . . .
H3C H -0.227690 -0.068352 0.902113 0.040 Uiso 1 1 calc R U . . .
C4C C -0.2033(5) 0.0618(7) 0.9045(5) 0.021(3) Uani 1 1 d D U . . .
C5C C -0.2446(5) 0.1064(7) 0.9143(5) 0.025(3) Uani 1 1 d D U . . .
C6C C -0.2507(5) 0.1945(7) 0.9069(5) 0.023(3) Uani 1 1 d D U . . .
C7C C -0.2995(6) 0.2386(9) 0.9045(6) 0.036(3) Uani 1 1 d D U . . .
H7C H -0.328382 0.217156 0.914084 0.043 Uiso 1 1 calc R U . . .
C8C C -0.2959(6) 0.3166(9) 0.8860(7) 0.036(4) Uani 1 1 d D U . . .
H8C H -0.322689 0.360011 0.878427 0.043 Uiso 1 1 calc R U . . .
C9C C -0.2437(5) 0.3221(7) 0.8798(5) 0.025(3) Uani 1 1 d D U . . .
C10C C -0.2223(5) 0.3960(7) 0.8675(5) 0.024(3) Uani 1 1 d D U . . .
C11C C -0.1673(4) 0.4025(7) 0.8741(5) 0.024(3) Uani 1 1 d D U . . .
C12C C -0.1398(5) 0.4814(9) 0.8732(6) 0.032(3) Uani 1 1 d D U . . .
H12C H -0.156320 0.534790 0.861504 0.038 Uiso 1 1 calc R U . . .
C13C C -0.0867(5) 0.4662(8) 0.8918(6) 0.034(3) Uani 1 1 d D U . . .
H13C H -0.058761 0.507419 0.897613 0.041 Uiso 1 1 calc R U . . .
C14C C -0.0795(4) 0.3758(8) 0.9016(6) 0.027(3) Uani 1 1 d D U . . .
C15C C -0.0300(5) 0.3334(8) 0.9190(6) 0.031(3) Uani 1 1 d D U . . .
C16C C -0.0279(5) 0.2460(7) 0.9137(5) 0.027(3) Uani 1 1 d D U . . .
C17C C 0.0195(6) 0.2027(9) 0.9128(7) 0.038(4) Uani 1 1 d D U . . .
H17C H 0.054723 0.226018 0.920610 0.045 Uiso 1 1 calc R U . . .
C18C C 0.0039(5) 0.1209(9) 0.8985(7) 0.036(3) Uani 1 1 d D U . . .
H18C H 0.026806 0.076095 0.895240 0.043 Uiso 1 1 calc R U . . .
C19C C -0.0525(5) 0.1142(7) 0.8893(6) 0.024(3) Uani 1 1 d D U . . .
C20C C -0.0828(5) 0.0398(7) 0.8768(5) 0.026(3) Uani 1 1 d D U . . .
C21C C -0.2838(5) 0.0588(9) 0.9273(5) 0.026(3) Uani 1 1 d D U . . .
C22C C -0.3178(6) 0.0179(10) 0.9380(6) 0.035(3) Uani 1 1 d D U . . .
C23C C -0.3990(8) 0.0426(13) 0.9875(8) 0.056(5) Uani 1 1 d D U . . .
H23G H -0.413824 0.091998 0.966111 0.084 Uiso 1 1 calc R U . . .
H23H H -0.427507 0.015917 0.997435 0.084 Uiso 1 1 calc R U . . .
H23I H -0.369582 0.061317 1.017340 0.084 Uiso 1 1 calc R U . . .
C24C C -0.4238(6) -0.0672(12) 0.8932(5) 0.039(4) Uani 1 1 d D U . . .
H24G H -0.437960 -0.016161 0.873207 0.059 Uiso 1 1 calc R U . . .
H24H H -0.407338 -0.105050 0.874963 0.059 Uiso 1 1 calc R U . . .
H24I H -0.453353 -0.097278 0.899864 0.059 Uiso 1 1 calc R U . . .
C25C C -0.3448(8) -0.1281(11) 0.9914(7) 0.048(4) Uani 1 1 d D U . . .
H25G H -0.373695 -0.157477 0.999566 0.072 Uiso 1 1 calc R U . . .
H25H H -0.328933 -0.167211 0.973324 0.072 Uiso 1 1 calc R U . . .
H25I H -0.316861 -0.109487 1.022296 0.072 Uiso 1 1 calc R U . . .
C26C C 0.0227(5) 0.3799(8) 0.9403(5) 0.031(3) Uani 1 1 d D U . . .
H26C H 0.049788 0.337030 0.959917 0.037 Uiso 1 1 calc R U . . .
C27C C 0.0924(6) 0.4973(13) 0.9833(6) 0.049(5) Uani 1 1 d D U . . .
H27E H 0.100444 0.556427 0.995914 0.059 Uiso 1 1 calc R U . . .
H27F H 0.119249 0.458946 1.006589 0.059 Uiso 1 1 calc R U . . .
C28C C 0.0976(7) 0.4911(13) 0.9319(6) 0.050(5) Uani 1 1 d D U . . .
H28E H 0.134196 0.470301 0.935208 0.060 Uiso 1 1 calc R U . . .
H28F H 0.093153 0.548678 0.916613 0.060 Uiso 1 1 calc R U . . .
C29C C -0.2581(5) 0.4729(8) 0.8509(5) 0.030(3) Uani 1 1 d D U . . .
C30C C -0.2998(6) 0.4714(9) 0.8057(5) 0.035(3) Uani 1 1 d D U . . .
H30C H -0.304437 0.422322 0.785054 0.042 Uiso 1 1 calc R U . . .
C31C C -0.3363(7) 0.5412(10) 0.7889(6) 0.045(4) Uani 1 1 d D U . . .
C32C C -0.3256(6) 0.6131(9) 0.8205(5) 0.032(3) Uani 1 1 d D U . . .
H32C H -0.348253 0.661782 0.810125 0.038 Uiso 1 1 calc R U . . .
C33C C -0.2837(6) 0.6166(8) 0.8659(5) 0.030(3) Uani 1 1 d D U . . .
C34C C -0.2495(6) 0.5457(8) 0.8805(5) 0.026(3) Uani 1 1 d D U . . .
H34C H -0.219976 0.547330 0.911078 0.032 Uiso 1 1 calc R U . . .
C35C C -0.3806(7) 0.5363(12) 0.7381(6) 0.059(5) Uani 1 1 d D U . . .
C36C C -0.4138(11) 0.4594(16) 0.7327(10) 0.086(7) Uani 1 1 d D U . . .
H36G H -0.390510 0.410556 0.747352 0.128 Uiso 1 1 calc R U . . .
H36H H -0.439971 0.467639 0.749971 0.128 Uiso 1 1 calc R U . . .
H36I H -0.433080 0.448542 0.697215 0.128 Uiso 1 1 calc R U . . .
C37C C -0.4093(11) 0.6146(16) 0.7182(11) 0.094(8) Uani 1 1 d D U . . .
H37G H -0.383424 0.661731 0.723793 0.141 Uiso 1 1 calc R U . . .
H37H H -0.428490 0.607900 0.682307 0.141 Uiso 1 1 calc R U . . .
H37I H -0.435380 0.626997 0.735062 0.141 Uiso 1 1 calc R U . . .
C38C C -0.3553(10) 0.5246(18) 0.6980(8) 0.077(6) Uani 1 1 d D U . . .
H38G H -0.333173 0.472740 0.704810 0.115 Uiso 1 1 calc R U . . .
H38H H -0.383858 0.519585 0.665361 0.115 Uiso 1 1 calc R U . . .
H38I H -0.332510 0.574095 0.697870 0.115 Uiso 1 1 calc R U . . .
C39C C -0.2747(6) 0.6955(8) 0.8999(5) 0.032(3) Uani 1 1 d D U . . .
C40C C -0.2866(9) 0.6704(12) 0.9467(6) 0.053(5) Uani 1 1 d D U . . .
H40G H -0.264487 0.620927 0.962239 0.080 Uiso 1 1 calc R U . . .
H40H H -0.278086 0.718323 0.970230 0.080 Uiso 1 1 calc R U . . .
H40I H -0.324977 0.655757 0.937797 0.080 Uiso 1 1 calc R U . . .
C41C C -0.3085(8) 0.7724(10) 0.8747(8) 0.049(4) Uani 1 1 d D U . . .
H41G H -0.300072 0.787313 0.844656 0.073 Uiso 1 1 calc R U . . .
H41H H -0.346944 0.758361 0.865327 0.073 Uiso 1 1 calc R U . . .
H41I H -0.300053 0.820926 0.897760 0.073 Uiso 1 1 calc R U . . .
C42C C -0.2154(7) 0.7239(13) 0.9147(9) 0.058(5) Uani 1 1 d D U . . .
H42G H -0.207406 0.740218 0.884716 0.088 Uiso 1 1 calc R U . . .
H42H H -0.209194 0.772897 0.937408 0.088 Uiso 1 1 calc R U . . .
H42I H -0.191702 0.676708 0.931509 0.088 Uiso 1 1 calc R U . . .
C43C C -0.0567(5) -0.0365(7) 0.8630(5) 0.022(3) Uani 1 1 d D U . . .
C44C C -0.0414(6) -0.0336(9) 0.8205(5) 0.029(3) Uani 1 1 d D U . . .
H44C H -0.046540 0.017653 0.801693 0.035 Uiso 1 1 calc R U . . .
C45C C -0.0193(6) -0.1032(8) 0.8054(5) 0.029(3) Uani 1 1 d D U . . .
C46C C -0.0107(6) -0.1782(8) 0.8348(5) 0.029(3) Uani 1 1 d D U . . .
H46C H 0.005031 -0.226454 0.824866 0.035 Uiso 1 1 calc R U . . .
C47C C -0.0246(6) -0.1836(8) 0.8775(5) 0.029(3) Uani 1 1 d D U . . .
C48C C -0.0461(6) -0.1106(7) 0.8922(5) 0.027(3) Uani 1 1 d D U . . .
H48C H -0.053566 -0.111361 0.922588 0.033 Uiso 1 1 calc R U . . .
C49C C -0.0041(6) -0.0999(10) 0.7584(5) 0.040(4) Uani 1 1 d D U . . .
C50C C -0.0033(10) -0.0120(12) 0.7391(9) 0.064(5) Uani 1 1 d D U . . .
H50G H 0.006727 -0.014155 0.708923 0.096 Uiso 1 1 calc R U . . .
H50H H -0.039292 0.013637 0.730971 0.096 Uiso 1 1 calc R U . . .
H50I H 0.023094 0.022654 0.764529 0.096 Uiso 1 1 calc R U . . .
C51C C 0.0526(7) -0.1359(15) 0.7680(8) 0.061(5) Uani 1 1 d D U . . .
H51G H 0.054434 -0.194295 0.780949 0.092 Uiso 1 1 calc R U . . .
H51H H 0.060459 -0.136524 0.736751 0.092 Uiso 1 1 calc R U . . .
H51I H 0.079204 -0.100155 0.792571 0.092 Uiso 1 1 calc R U . . .
C52C C -0.0441(9) -0.1552(17) 0.7180(7) 0.076(6) Uani 1 1 d D U . . .
H52G H -0.044520 -0.213091 0.730928 0.114 Uiso 1 1 calc R U . . .
H52H H -0.080407 -0.130341 0.708949 0.114 Uiso 1 1 calc R U . . .
H52I H -0.033017 -0.157310 0.688487 0.114 Uiso 1 1 calc R U . . .
C53C C -0.0154(6) -0.2641(9) 0.9101(6) 0.040(4) Uani 1 1 d D U . . .
C54C C 0.0314(7) -0.2497(10) 0.9591(6) 0.045(4) Uani 1 1 d D U . . .
H54G H 0.064093 -0.234732 0.951808 0.067 Uiso 1 1 calc R U . . .
H54H H 0.022111 -0.203115 0.977761 0.067 Uiso 1 1 calc R U . . .
H54I H 0.037767 -0.302061 0.979149 0.067 Uiso 1 1 calc R U . . .
C55C C -0.0005(7) -0.3406(8) 0.8839(6) 0.035(3) Uani 1 1 d D U . . .
H55G H 0.031504 -0.326593 0.875090 0.052 Uiso 1 1 calc R U . . .
H55H H 0.007388 -0.390051 0.906316 0.052 Uiso 1 1 calc R U . . .
H55I H -0.030768 -0.354047 0.853523 0.052 Uiso 1 1 calc R U . . .
C56C C -0.0651(7) -0.2872(12) 0.9235(8) 0.046(4) Uani 1 1 d D U . . .
H56G H -0.075108 -0.238685 0.940391 0.069 Uiso 1 1 calc R U . . .
H56H H -0.095221 -0.300816 0.893024 0.069 Uiso 1 1 calc R U . . .
H56I H -0.057066 -0.336819 0.945817 0.069 Uiso 1 1 calc R U . . .
Si1C Si -0.37258(18) -0.0359(3) 0.95266(16) 0.0308(9) Uani 1 1 d D U . . .
S1C S 0.0255(2) 0.4682(3) 0.98169(17) 0.0416(10) Uani 1 1 d D U . . .
S2C S 0.04741(17) 0.4196(3) 0.89128(17) 0.0352(9) Uani 1 1 d D U . . .
Ni1D Ni -0.07193(7) 0.40941(11) 0.60303(7) 0.0202(4) Uani 1 1 d D U . . .
N1D N -0.0851(4) 0.2903(6) 0.6067(5) 0.026(2) Uani 1 1 d D U . . .
N2D N -0.1428(4) 0.4362(7) 0.6053(5) 0.028(3) Uani 1 1 d D U . . .
N3D N -0.0565(4) 0.5312(6) 0.6010(4) 0.023(2) Uani 1 1 d D U . . .
N4D N -0.0022(4) 0.3863(6) 0.5994(4) 0.023(2) Uani 1 1 d D U . . .
C1D C -0.0465(5) 0.2252(7) 0.6233(5) 0.025(3) Uani 1 1 d D U . . .
C2D C -0.0738(5) 0.1481(9) 0.6276(6) 0.033(3) Uani 1 1 d D U . . .
H2D H -0.056954 0.095051 0.639866 0.039 Uiso 1 1 calc R U . . .
C3D C -0.1266(5) 0.1632(8) 0.6118(6) 0.033(3) Uani 1 1 d D U . . .
H3D H -0.154378 0.122264 0.607806 0.039 Uiso 1 1 calc R U . . .
C4D C -0.1337(5) 0.2522(8) 0.6017(6) 0.028(3) Uani 1 1 d D U . . .
C5D C -0.1826(5) 0.2943(8) 0.5904(6) 0.030(3) Uani 1 1 d D U . . .
C6D C -0.1858(5) 0.3841(8) 0.5954(6) 0.032(3) Uani 1 1 d D U . . .
C7D C -0.2325(6) 0.4290(9) 0.5968(7) 0.037(4) Uani 1 1 d D U . . .
H7D H -0.268032 0.406705 0.589226 0.045 Uiso 1 1 calc R U . . .
C8D C -0.2162(5) 0.5092(8) 0.6111(6) 0.030(3) Uani 1 1 d D U . . .
H8D H -0.237545 0.554057 0.617059 0.036 Uiso 1 1 calc R U . . .
C9D C -0.1610(5) 0.5139(7) 0.6157(6) 0.027(3) Uani 1 1 d D U . . .
C10D C -0.1322(5) 0.5903(7) 0.6240(5) 0.019(2) Uani 1 1 d D U . . .
C11D C -0.0829(5) 0.5973(7) 0.6163(5) 0.021(3) Uani 1 1 d D U . . .
C12D C -0.0549(6) 0.6750(8) 0.6158(6) 0.029(3) Uani 1 1 d D U . . .
H12D H -0.062552 0.729107 0.626934 0.035 Uiso 1 1 calc R U . . .
C13D C -0.0158(6) 0.6582(8) 0.5968(5) 0.026(3) Uani 1 1 d D U . . .
H13D H 0.008146 0.698539 0.590495 0.031 Uiso 1 1 calc R U . . .
C14D C -0.0168(5) 0.5679(7) 0.5878(5) 0.020(3) Uani 1 1 d D U . . .
C15D C 0.0225(5) 0.5246(7) 0.5737(5) 0.026(3) Uani 1 1 d D U . . .
C16D C 0.0308(5) 0.4388(7) 0.5847(5) 0.027(3) Uani 1 1 d D U . . .
C17D C 0.0788(6) 0.3941(10) 0.5847(7) 0.042(4) Uani 1 1 d D U . . .
H17D H 0.106595 0.415464 0.573516 0.050 Uiso 1 1 calc R U . . .
C18D C 0.0764(6) 0.3152(9) 0.6038(6) 0.031(3) Uani 1 1 d D U . . .
H18D H 0.103575 0.272388 0.610931 0.037 Uiso 1 1 calc R U . . .
C19D C 0.0259(5) 0.3085(7) 0.6111(5) 0.024(3) Uani 1 1 d D U . . .
C20D C 0.0066(5) 0.2336(7) 0.6253(5) 0.029(3) Uani 1 1 d D U . . .
C21D C -0.2315(5) 0.2470(9) 0.5796(6) 0.029(3) Uani 1 1 d D U . . .
C22D C -0.2736(5) 0.2047(10) 0.5682(6) 0.033(3) Uani 1 1 d D U . . .
C23D C -0.3910(7) 0.2384(11) 0.5199(7) 0.051(5) Uani 1 1 d D U . . .
H23J H -0.387875 0.288209 0.541575 0.076 Uiso 1 1 calc R U . . .
H23K H -0.384262 0.255705 0.489491 0.076 Uiso 1 1 calc R U . . .
H23L H -0.427507 0.214437 0.511084 0.076 Uiso 1 1 calc R U . . .
C24D C -0.3487(7) 0.1207(13) 0.6117(6) 0.047(4) Uani 1 1 d D U . . .
H24J H -0.344896 0.169527 0.634208 0.071 Uiso 1 1 calc R U . . .
H24K H -0.384539 0.095086 0.604581 0.071 Uiso 1 1 calc R U . . .
H24L H -0.320838 0.078175 0.627669 0.071 Uiso 1 1 calc R U . . .
C25D C -0.3480(7) 0.0651(10) 0.5117(7) 0.043(4) Uani 1 1 d D U . . .
H25J H -0.343871 0.083952 0.480407 0.065 Uiso 1 1 calc R U . . .
H25K H -0.320166 0.022692 0.527833 0.065 Uiso 1 1 calc R U . . .
H25L H -0.383867 0.039603 0.504745 0.065 Uiso 1 1 calc R U . . .
C26D C 0.0607(5) 0.5711(8) 0.5543(5) 0.025(3) Uani 1 1 d D U . . .
H26D H 0.074237 0.527919 0.535518 0.030 Uiso 1 1 calc R U . . .
C27D C 0.1013(6) 0.6832(13) 0.5110(6) 0.045(4) Uani 1 1 d D U . . .
H27G H 0.112478 0.639863 0.491166 0.055 Uiso 1 1 calc R U . . .
H27H H 0.100903 0.739547 0.495179 0.055 Uiso 1 1 calc R U . . .
C28D C 0.1413(7) 0.6847(12) 0.5632(6) 0.049(5) Uani 1 1 d D U . . .
H28G H 0.143988 0.743432 0.576750 0.059 Uiso 1 1 calc R U . . .
H28H H 0.177356 0.667861 0.562656 0.059 Uiso 1 1 calc R U . . .
C29D C -0.1560(6) 0.6672(8) 0.6401(5) 0.030(3) Uani 1 1 d D U . . .
C30D C -0.1680(6) 0.6631(9) 0.6841(5) 0.030(3) Uani 1 1 d D U . . .
H30D H -0.160894 0.612056 0.703289 0.036 Uiso 1 1 calc R U . . .
C31D C -0.1905(6) 0.7331(8) 0.7005(5) 0.032(3) Uani 1 1 d D U . . .
C32D C -0.2019(6) 0.8068(8) 0.6697(5) 0.027(3) Uani 1 1 d D U . . .
H32D H -0.217964 0.854830 0.679574 0.032 Uiso 1 1 calc R U . . .
C33D C -0.1903(6) 0.8109(8) 0.6254(5) 0.031(3) Uani 1 1 d D U . . .
C34D C -0.1690(6) 0.7395(8) 0.6097(5) 0.028(3) Uani 1 1 d D U . . .
H34D H -0.163308 0.739841 0.578501 0.034 Uiso 1 1 calc R U . . .
C35D C -0.2050(7) 0.7323(11) 0.7484(6) 0.046(4) Uani 1 1 d D U . . .
C36D C -0.2016(11) 0.6471(13) 0.7702(9) 0.073(6) Uani 1 1 d D U . . .
H36J H -0.165702 0.622988 0.775343 0.110 Uiso 1 1 calc R U . . .
H36K H -0.207462 0.650998 0.802366 0.110 Uiso 1 1 calc R U . . .
H36L H -0.229252 0.610249 0.747590 0.110 Uiso 1 1 calc R U . . .
C37D C -0.2585(8) 0.7687(18) 0.7407(10) 0.076(6) Uani 1 1 d D U . . .
H37J H -0.260612 0.825782 0.726062 0.114 Uiso 1 1 calc R U . . .
H37K H -0.286215 0.731935 0.718020 0.114 Uiso 1 1 calc R U . . .
H37L H -0.264425 0.772684 0.772795 0.114 Uiso 1 1 calc R U . . .
C38D C -0.1688(10) 0.7947(17) 0.7840(9) 0.081(7) Uani 1 1 d D U . . .
H38J H -0.172309 0.850848 0.767926 0.122 Uiso 1 1 calc R U . . .
H38K H -0.179062 0.799019 0.813916 0.122 Uiso 1 1 calc R U . . .
H38L H -0.131229 0.775278 0.793342 0.122 Uiso 1 1 calc R U . . .
C39D C -0.2049(6) 0.8895(9) 0.5913(5) 0.035(3) Uani 1 1 d D U . . .
C40D C -0.2520(8) 0.8679(12) 0.5437(7) 0.055(5) Uani 1 1 d D U . . .
H40J H -0.283368 0.850416 0.552518 0.083 Uiso 1 1 calc R U . . .
H40K H -0.261303 0.918357 0.522052 0.083 Uiso 1 1 calc R U . . .
H40L H -0.241367 0.821228 0.526017 0.083 Uiso 1 1 calc R U . . .
C41D C -0.2205(7) 0.9668(9) 0.6161(7) 0.038(4) Uani 1 1 d D U . . .
H41J H -0.252074 0.952666 0.625548 0.057 Uiso 1 1 calc R U . . .
H41K H -0.190208 0.982500 0.645990 0.057 Uiso 1 1 calc R U . . .
H41L H -0.229339 1.014892 0.592674 0.057 Uiso 1 1 calc R U . . .
C42D C -0.1560(7) 0.9168(13) 0.5779(8) 0.058(5) Uani 1 1 d D U . . .
H42J H -0.144193 0.869158 0.561731 0.087 Uiso 1 1 calc R U . . .
H42K H -0.165715 0.965527 0.555009 0.087 Uiso 1 1 calc R U . . .
H42L H -0.126584 0.933135 0.608325 0.087 Uiso 1 1 calc R U . . .
C43D C 0.0430(5) 0.1587(8) 0.6414(5) 0.027(3) Uani 1 1 d D U . . .
C44D C 0.0893(5) 0.1644(9) 0.6843(5) 0.031(3) Uani 1 1 d D U . . .
H44D H 0.097010 0.215440 0.703482 0.038 Uiso 1 1 calc R U . . .
C45D C 0.1236(6) 0.0947(9) 0.6984(5) 0.032(3) Uani 1 1 d D U . . .
C46D C 0.1107(6) 0.0179(9) 0.6700(5) 0.032(3) Uani 1 1 d D U . . .
H46D H 0.134036 -0.029961 0.680412 0.038 Uiso 1 1 calc R U . . .
C47D C 0.0656(5) 0.0108(7) 0.6280(4) 0.024(3) Uani 1 1 d D U . . .
C48D C 0.0323(5) 0.0831(7) 0.6138(5) 0.024(3) Uani 1 1 d D U . . .
H48D H 0.001366 0.080490 0.584411 0.028 Uiso 1 1 calc R U . . .
C49D C 0.1747(6) 0.0973(10) 0.7449(6) 0.044(4) Uani 1 1 d D U . . .
C50D C 0.1886(10) 0.1869(13) 0.7627(9) 0.076(7) Uani 1 1 d D U . . .
H50J H 0.193454 0.221330 0.735729 0.115 Uiso 1 1 calc R U . . .
H50K H 0.159339 0.211053 0.772498 0.115 Uiso 1 1 calc R U . . .
H50L H 0.222222 0.187061 0.791427 0.115 Uiso 1 1 calc R U . . .
C51D C 0.2236(8) 0.0592(16) 0.7350(9) 0.071(6) Uani 1 1 d D U . . .
H51J H 0.215549 0.000307 0.723227 0.106 Uiso 1 1 calc R U . . .
H51K H 0.231692 0.093158 0.709446 0.106 Uiso 1 1 calc R U . . .
H51L H 0.254862 0.059825 0.765883 0.106 Uiso 1 1 calc R U . . .
C52D C 0.1671(11) 0.0431(18) 0.7858(9) 0.091(8) Uani 1 1 d D U . . .
H52J H 0.158021 -0.015360 0.773645 0.136 Uiso 1 1 calc R U . . .
H52K H 0.200628 0.042804 0.814651 0.136 Uiso 1 1 calc R U . . .
H52L H 0.137745 0.066795 0.795722 0.136 Uiso 1 1 calc R U . . .
C53D C 0.0511(5) -0.0712(8) 0.5967(5) 0.028(3) Uani 1 1 d D U . . .
C54D C 0.0610(8) -0.0556(11) 0.5477(6) 0.042(4) Uani 1 1 d D U . . .
H54J H 0.039144 -0.007041 0.530344 0.063 Uiso 1 1 calc R U . . .
H54K H 0.099348 -0.043184 0.554505 0.063 Uiso 1 1 calc R U . . .
H54L H 0.050795 -0.106667 0.526632 0.063 Uiso 1 1 calc R U . . .
C55D C 0.0851(6) -0.1469(8) 0.6238(6) 0.033(3) Uani 1 1 d D U . . .
H55J H 0.078622 -0.156733 0.655355 0.050 Uiso 1 1 calc R U . . .
H55K H 0.074886 -0.197963 0.602842 0.050 Uiso 1 1 calc R U . . .
H55L H 0.123438 -0.134481 0.630714 0.050 Uiso 1 1 calc R U . . .
C56D C -0.0087(6) -0.0936(11) 0.5866(7) 0.041(4) Uani 1 1 d D U . . .
H56J H -0.014567 -0.103492 0.618390 0.062 Uiso 1 1 calc R U . . .
H56K H -0.031584 -0.046235 0.568906 0.062 Uiso 1 1 calc R U . . .
H56L H -0.018066 -0.145345 0.566091 0.062 Uiso 1 1 calc R U . . .
Si1D Si -0.34084(17) 0.1568(3) 0.55329(18) 0.0321(10) Uani 1 1 d D U . . .
S1D S 0.0338(2) 0.6583(4) 0.51097(17) 0.0490(12) Uani 1 1 d D U . . .
S2D S 0.12051(17) 0.6122(3) 0.60301(16) 0.0349(9) Uani 1 1 d D U . . .
Cl1 Cl 0.3674(5) 0.2039(11) 0.7559(5) 0.163(5) Uani 1 1 d D U . . .
C1S C 0.3161(15) 0.276(2) 0.7171(13) 0.140(16) Uiso 1 1 d D . . . .
H1S1 H 0.328751 0.306502 0.692685 0.168 Uiso 1 1 calc R U . . .
H1S2 H 0.282032 0.245303 0.699127 0.168 Uiso 1 1 calc R U . . .
C2S C 0.310(2) 0.334(4) 0.755(2) 0.33(5) Uiso 1 1 d D . . . .
H2S1 H 0.340943 0.373039 0.767375 0.391 Uiso 1 1 calc R U . . .
H2S2 H 0.307061 0.300900 0.784146 0.391 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2481(6) 0.3935(6) 0.7261(6) 0.164(5) Uani 1 1 d D U . . .
Cl3 Cl 0.0029(10) 0.2283(16) 0.7738(9) 0.277(11) Uani 1 1 d D U . . .
C3S C -0.0562(16) 0.293(3) 0.7411(16) 0.156(19) Uiso 1 1 d D . . . .
H3S1 H -0.053211 0.317037 0.709955 0.187 Uiso 1 1 calc R U . . .
H3S2 H -0.089666 0.258774 0.732712 0.187 Uiso 1 1 calc R U . . .
C4S C -0.057(3) 0.362(5) 0.776(2) 0.38(6) Uiso 1 1 d D . . . .
H4S1 H -0.024097 0.398211 0.783695 0.450 Uiso 1 1 calc R U . . .
H4S2 H -0.059281 0.338860 0.807511 0.450 Uiso 1 1 calc R U . . .
Cl4 Cl -0.1174(6) 0.4215(12) 0.7414(5) 0.173(6) Uani 1 1 d D U . . .
Cl5 Cl -0.1573(6) 0.1263(15) 0.7540(6) 0.213(7) Uani 1 1 d D U . . .
C5S C -0.203(2) 0.205(3) 0.7155(16) 0.24(3) Uiso 1 1 d D . . . .
H5S1 H -0.184247 0.238620 0.696371 0.287 Uiso 1 1 calc R U . . .
H5S2 H -0.234872 0.177517 0.691667 0.287 Uiso 1 1 calc R U . . .
C6S C -0.2187(14) 0.262(2) 0.7493(13) 0.116(13) Uiso 1 1 d D . . . .
H6S1 H -0.188215 0.298806 0.768733 0.139 Uiso 1 1 calc R U . . .
H6S2 H -0.231312 0.228494 0.772788 0.139 Uiso 1 1 calc R U . . .
Cl6 Cl -0.2736(9) 0.3255(17) 0.7075(8) 0.276(11) Uani 1 1 d D U . . .
Cl7 Cl -0.4719(7) 0.2888(9) 0.7926(6) 0.178(6) Uani 1 1 d D U . . .
C7S C -0.5362(15) 0.334(3) 0.7528(16) 0.16(2) Uiso 1 1 d D . . . .
H7S1 H -0.534624 0.352202 0.720065 0.198 Uiso 1 1 calc R U . . .
H7S2 H -0.566414 0.293135 0.747610 0.198 Uiso 1 1 calc R U . . .
C8S C -0.5411(12) 0.4078(19) 0.7834(12) 0.104(11) Uiso 1 1 d D . . . .
H8S1 H -0.506444 0.439391 0.795472 0.125 Uiso 1 1 calc R U . . .
H8S2 H -0.549813 0.387853 0.812836 0.125 Uiso 1 1 calc R U . . .
Cl8 Cl -0.5932(5) 0.4757(10) 0.7462(5) 0.153(5) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A N1A 1.939(8) . ?
Ni1A N2A 1.918(9) . ?
Ni1A N3A 1.919(9) . ?
Ni1A N4A 1.910(9) . ?
N1A C1A 1.391(12) . ?
N1A C4A 1.353(12) . ?
N2A C6A 1.371(13) . ?
N2A C9A 1.369(12) . ?
N3A C11A 1.391(13) . ?
N3A C14A 1.374(12) . ?
N4A C16A 1.380(13) . ?
N4A C19A 1.397(12) . ?
C1A C2A 1.447(13) . ?
C1A C20A 1.375(13) . ?
C2A H2A 0.950 . ?
C2A C3A 1.333(14) . ?
C3A H3A 0.950 . ?
C3A C4A 1.435(13) . ?
C4A C5A 1.402(13) . ?
C5A C6A 1.400(13) . ?
C5A C21A 1.426(13) . ?
C6A C7A 1.434(14) . ?
C7A H7A 0.950 . ?
C7A C8A 1.340(15) . ?
C8A H8A 0.950 . ?
C8A C9A 1.419(13) . ?
C9A C10A 1.398(13) . ?
C10A C11A 1.390(13) . ?
C10A C29A 1.499(12) . ?
C11A C12A 1.442(13) . ?
C12A H12A 0.950 . ?
C12A C13A 1.353(14) . ?
C13A H13A 0.950 . ?
C13A C14A 1.428(13) . ?
C14A C15A 1.376(13) . ?
C15A C16A 1.380(13) . ?
C15A C26A 1.520(13) . ?
C16A C17A 1.420(14) . ?
C17A H17A 0.950 . ?
C17A C18A 1.365(15) . ?
C18A H18A 0.950 . ?
C18A C19A 1.423(14) . ?
C19A C20A 1.387(13) . ?
C20A C43A 1.500(12) . ?
C21A C22A 1.216(13) . ?
C22A Si1A 1.823(11) . ?
C23A H23A 0.980 . ?
C23A H23B 0.980 . ?
C23A H23C 0.980 . ?
C23A Si1A 1.869(12) . ?
C24A H24A 0.980 . ?
C24A H24B 0.980 . ?
C24A H24C 0.980 . ?
C24A Si1A 1.853(13) . ?
C25A H25A 0.980 . ?
C25A H25B 0.980 . ?
C25A H25C 0.980 . ?
C25A Si1A 1.820(13) . ?
C26A H26A 1.000 . ?
C26A S1A 1.819(12) . ?
C26A S2A 1.834(12) . ?
C27A H27A 0.990 . ?
C27A H27B 0.990 . ?
C27A C28A 1.474(17) . ?
C27A S1A 1.804(13) . ?
C28A H28A 0.990 . ?
C28A H28B 0.990 . ?
C28A S2A 1.785(14) . ?
C29A C30A 1.380(13) . ?
C29A C34A 1.393(13) . ?
C30A H30A 0.950 . ?
C30A C31A 1.411(14) . ?
C31A C32A 1.411(14) . ?
C31A C35A 1.524(14) . ?
C32A H32A 0.950 . ?
C32A C33A 1.387(14) . ?
C33A C34A 1.384(13) . ?
C33A C39A 1.540(13) . ?
C34A H34A 0.950 . ?
C35A C36A 1.481(18) . ?
C35A C37A 1.465(18) . ?
C35A C38A 1.488(19) . ?
C36A H36A 0.980 . ?
C36A H36B 0.980 . ?
C36A H36C 0.980 . ?
C37A H37A 0.980 . ?
C37A H37B 0.980 . ?
C37A H37C 0.980 . ?
C38A H38A 0.980 . ?
C38A H38B 0.980 . ?
C38A H38C 0.980 . ?
C39A C40A 1.509(16) . ?
C39A C41A 1.533(14) . ?
C39A C42A 1.552(16) . ?
C40A H40A 0.980 . ?
C40A H40B 0.980 . ?
C40A H40C 0.980 . ?
C41A H41A 0.980 . ?
C41A H41B 0.980 . ?
C41A H41C 0.980 . ?
C42A H42A 0.980 . ?
C42A H42B 0.980 . ?
C42A H42C 0.980 . ?
C43A C44A 1.394(14) . ?
C43A C48A 1.391(13) . ?
C44A H44A 0.950 . ?
C44A C45A 1.380(14) . ?
C45A C46A 1.417(13) . ?
C45A C49A 1.539(14) . ?
C46A H46A 0.950 . ?
C46A C47A 1.385(13) . ?
C47A C48A 1.404(13) . ?
C47A C53A 1.542(12) . ?
C48A H48A 0.950 . ?
C49A C50A 1.479(18) . ?
C49A C51A 1.548(17) . ?
C49A C52A 1.534(18) . ?
C50A H50A 0.980 . ?
C50A H50B 0.980 . ?
C50A H50C 0.980 . ?
C51A H51A 0.980 . ?
C51A H51B 0.980 . ?
C51A H51C 0.980 . ?
C52A H52A 0.980 . ?
C52A H52B 0.980 . ?
C52A H52C 0.980 . ?
C53A C54A 1.508(15) . ?
C53A C55A 1.522(14) . ?
C53A C56A 1.542(15) . ?
C54A H54A 0.980 . ?
C54A H54B 0.980 . ?
C54A H54C 0.980 . ?
C55A H55A 0.980 . ?
C55A H55B 0.980 . ?
C55A H55C 0.980 . ?
C56A H56A 0.980 . ?
C56A H56B 0.980 . ?
C56A H56C 0.980 . ?
Ni1B N1B 1.930(9) . ?
Ni1B N2B 1.919(9) . ?
Ni1B N3B 1.914(9) . ?
Ni1B N4B 1.905(9) . ?
N1B C1B 1.414(12) . ?
N1B C4B 1.373(12) . ?
N2B C6B 1.348(12) . ?
N2B C9B 1.359(13) . ?
N3B C11B 1.397(13) . ?
N3B C14B 1.360(13) . ?
N4B C16B 1.376(13) . ?
N4B C19B 1.397(13) . ?
C1B C2B 1.428(14) . ?
C1B C20B 1.365(13) . ?
C2B H2B 0.950 . ?
C2B C3B 1.324(15) . ?
C3B H3B 0.950 . ?
C3B C4B 1.432(14) . ?
C4B C5B 1.385(13) . ?
C5B C6B 1.409(13) . ?
C5B C21B 1.423(13) . ?
C6B C7B 1.442(14) . ?
C7B H7B 0.950 . ?
C7B C8B 1.335(15) . ?
C8B H8B 0.950 . ?
C8B C9B 1.432(13) . ?
C9B C10B 1.383(13) . ?
C10B C11B 1.391(13) . ?
C10B C29B 1.508(13) . ?
C11B C12B 1.428(14) . ?
C12B H12B 0.950 . ?
C12B C13B 1.357(14) . ?
C13B H13B 0.950 . ?
C13B C14B 1.446(13) . ?
C14B C15B 1.386(13) . ?
C15B C16B 1.386(13) . ?
C15B C26B 1.510(13) . ?
C16B C17B 1.423(14) . ?
C17B H17B 0.950 . ?
C17B C18B 1.362(15) . ?
C18B H18B 0.950 . ?
C18B C19B 1.417(14) . ?
C19B C20B 1.377(13) . ?
C20B C43B 1.500(12) . ?
C21B C22B 1.231(13) . ?
C22B Si1B 1.832(10) . ?
C23B H23D 0.980 . ?
C23B H23E 0.980 . ?
C23B H23F 0.980 . ?
C23B Si1B 1.871(13) . ?
C24B H24D 0.980 . ?
C24B H24E 0.980 . ?
C24B H24F 0.980 . ?
C24B Si1B 1.851(13) . ?
C25B H25D 0.980 . ?
C25B H25E 0.980 . ?
C25B H25F 0.980 . ?
C25B Si1B 1.817(14) . ?
C26B H26B 1.000 . ?
C26B S1B 1.819(12) . ?
C26B S2B 1.842(12) . ?
C27B H27C 0.990 . ?
C27B H27D 0.990 . ?
C27B C28B 1.492(17) . ?
C27B S1B 1.818(13) . ?
C28B H28C 0.990 . ?
C28B H28D 0.990 . ?
C28B S2B 1.785(13) . ?
C29B C30B 1.390(14) . ?
C29B C34B 1.403(13) . ?
C30B H30B 0.950 . ?
C30B C31B 1.428(15) . ?
C31B C32B 1.397(15) . ?
C31B C35B 1.523(17) . ?
C32B H32B 0.950 . ?
C32B C33B 1.391(14) . ?
C33B C34B 1.400(13) . ?
C33B C39B 1.547(14) . ?
C34B H34B 0.950 . ?
C35B C36B 1.47(2) . ?
C35B C37B 1.47(2) . ?
C35B C38B 1.48(2) . ?
C36B H36D 0.980 . ?
C36B H36E 0.980 . ?
C36B H36F 0.980 . ?
C37B H37D 0.980 . ?
C37B H37E 0.980 . ?
C37B H37F 0.980 . ?
C38B H38D 0.980 . ?
C38B H38E 0.980 . ?
C38B H38F 0.980 . ?
C39B C40B 1.521(16) . ?
C39B C41B 1.539(15) . ?
C39B C42B 1.539(16) . ?
C40B H40D 0.980 . ?
C40B H40E 0.980 . ?
C40B H40F 0.980 . ?
C41B H41D 0.980 . ?
C41B H41E 0.980 . ?
C41B H41F 0.980 . ?
C42B H42D 0.980 . ?
C42B H42E 0.980 . ?
C42B H42F 0.980 . ?
C43B C44B 1.385(14) . ?
C43B C48B 1.395(13) . ?
C44B H44B 0.950 . ?
C44B C45B 1.400(14) . ?
C45B C46B 1.392(14) . ?
C45B C49B 1.545(14) . ?
C46B H46B 0.950 . ?
C46B C47B 1.395(14) . ?
C47B C48B 1.401(13) . ?
C47B C53B 1.545(14) . ?
C48B H48B 0.950 . ?
C49B C50B 1.489(18) . ?
C49B C51B 1.526(17) . ?
C49B C52B 1.518(19) . ?
C50B H50D 0.980 . ?
C50B H50E 0.980 . ?
C50B H50F 0.980 . ?
C51B H51D 0.980 . ?
C51B H51E 0.980 . ?
C51B H51F 0.980 . ?
C52B H52D 0.980 . ?
C52B H52E 0.980 . ?
C52B H52F 0.980 . ?
C53B C54B 1.520(16) . ?
C53B C55B 1.531(15) . ?
C53B C56B 1.519(15) . ?
C54B H54D 0.980 . ?
C54B H54E 0.980 . ?
C54B H54F 0.980 . ?
C55B H55D 0.980 . ?
C55B H55E 0.980 . ?
C55B H55F 0.980 . ?
C56B H56D 0.980 . ?
C56B H56E 0.980 . ?
C56B H56F 0.980 . ?
Ni1C N1C 1.909(9) . ?
Ni1C N2C 1.930(9) . ?
Ni1C N3C 1.932(9) . ?
Ni1C N4C 1.908(9) . ?
N1C C1C 1.406(12) . ?
N1C C4C 1.359(12) . ?
N2C C6C 1.362(13) . ?
N2C C9C 1.366(13) . ?
N3C C11C 1.385(13) . ?
N3C C14C 1.382(13) . ?
N4C C16C 1.386(13) . ?
N4C C19C 1.396(13) . ?
C1C C2C 1.428(14) . ?
C1C C20C 1.377(13) . ?
C2C H2C 0.950 . ?
C2C C3C 1.345(15) . ?
C3C H3C 0.950 . ?
C3C C4C 1.425(14) . ?
C4C C5C 1.397(13) . ?
C5C C6C 1.396(13) . ?
C5C C21C 1.419(13) . ?
C6C C7C 1.439(14) . ?
C7C H7C 0.950 . ?
C7C C8C 1.347(16) . ?
C8C H8C 0.950 . ?
C8C C9C 1.444(14) . ?
C9C C10C 1.382(13) . ?
C10C C11C 1.396(13) . ?
C10C C29C 1.503(13) . ?
C11C C12C 1.437(14) . ?
C12C H12C 0.950 . ?
C12C C13C 1.335(15) . ?
C13C H13C 0.950 . ?
C13C C14C 1.443(14) . ?
C14C C15C 1.395(14) . ?
C15C C16C 1.381(14) . ?
C15C C26C 1.499(14) . ?
C16C C17C 1.425(14) . ?
C17C H17C 0.950 . ?
C17C C18C 1.364(16) . ?
C18C H18C 0.950 . ?
C18C C19C 1.417(14) . ?
C19C C20C 1.389(13) . ?
C20C C43C 1.496(13) . ?
C21C C22C 1.218(14) . ?
C22C Si1C 1.835(11) . ?
C23C H23G 0.980 . ?
C23C H23H 0.980 . ?
C23C H23I 0.980 . ?
C23C Si1C 1.855(14) . ?
C24C H24G 0.980 . ?
C24C H24H 0.980 . ?
C24C H24I 0.980 . ?
C24C Si1C 1.836(13) . ?
C25C H25G 0.980 . ?
C25C H25H 0.980 . ?
C25C H25I 0.980 . ?
C25C Si1C 1.814(14) . ?
C26C H26C 1.000 . ?
C26C S1C 1.803(12) . ?
C26C S2C 1.834(12) . ?
C27C H27E 0.990 . ?
C27C H27F 0.990 . ?
C27C C28C 1.518(18) . ?
C27C S1C 1.802(14) . ?
C28C H28E 0.990 . ?
C28C H28F 0.990 . ?
C28C S2C 1.817(14) . ?
C29C C30C 1.380(14) . ?
C29C C34C 1.391(14) . ?
C30C H30C 0.950 . ?
C30C C31C 1.425(15) . ?
C31C C32C 1.409(15) . ?
C31C C35C 1.520(16) . ?
C32C H32C 0.950 . ?
C32C C33C 1.387(14) . ?
C33C C34C 1.401(14) . ?
C33C C39C 1.538(14) . ?
C34C H34C 0.950 . ?
C35C C36C 1.46(2) . ?
C35C C37C 1.45(2) . ?
C35C C38C 1.52(2) . ?
C36C H36G 0.980 . ?
C36C H36H 0.980 . ?
C36C H36I 0.980 . ?
C37C H37G 0.980 . ?
C37C H37H 0.980 . ?
C37C H37I 0.980 . ?
C38C H38G 0.980 . ?
C38C H38H 0.980 . ?
C38C H38I 0.980 . ?
C39C C40C 1.518(16) . ?
C39C C41C 1.524(15) . ?
C39C C42C 1.538(16) . ?
C40C H40G 0.980 . ?
C40C H40H 0.980 . ?
C40C H40I 0.980 . ?
C41C H41G 0.980 . ?
C41C H41H 0.980 . ?
C41C H41I 0.980 . ?
C42C H42G 0.980 . ?
C42C H42H 0.980 . ?
C42C H42I 0.980 . ?
C43C C44C 1.395(14) . ?
C43C C48C 1.400(13) . ?
C44C H44C 0.950 . ?
C44C C45C 1.371(14) . ?
C45C C46C 1.414(14) . ?
C45C C49C 1.523(14) . ?
C46C H46C 0.950 . ?
C46C C47C 1.383(14) . ?
C47C C48C 1.402(14) . ?
C47C C53C 1.536(14) . ?
C48C H48C 0.950 . ?
C49C C50C 1.485(17) . ?
C49C C51C 1.529(17) . ?
C49C C52C 1.536(18) . ?
C50C H50G 0.980 . ?
C50C H50H 0.980 . ?
C50C H50I 0.980 . ?
C51C H51G 0.980 . ?
C51C H51H 0.980 . ?
C51C H51I 0.980 . ?
C52C H52G 0.980 . ?
C52C H52H 0.980 . ?
C52C H52I 0.980 . ?
C53C C54C 1.530(16) . ?
C53C C55C 1.530(15) . ?
C53C C56C 1.525(15) . ?
C54C H54G 0.980 . ?
C54C H54H 0.980 . ?
C54C H54I 0.980 . ?
C55C H55G 0.980 . ?
C55C H55H 0.980 . ?
C55C H55I 0.980 . ?
C56C H56G 0.980 . ?
C56C H56H 0.980 . ?
C56C H56I 0.980 . ?
Ni1D N1D 1.907(9) . ?
Ni1D N2D 1.931(10) . ?
Ni1D N3D 1.954(9) . ?
Ni1D N4D 1.905(9) . ?
N1D C1D 1.403(13) . ?
N1D C4D 1.373(13) . ?
N2D C6D 1.345(13) . ?
N2D C9D 1.375(13) . ?
N3D C11D 1.397(12) . ?
N3D C14D 1.353(13) . ?
N4D C16D 1.360(13) . ?
N4D C19D 1.406(13) . ?
C1D C2D 1.431(14) . ?
C1D C20D 1.384(13) . ?
C2D H2D 0.950 . ?
C2D C3D 1.327(15) . ?
C3D H3D 0.950 . ?
C3D C4D 1.423(14) . ?
C4D C5D 1.382(14) . ?
C5D C6D 1.418(14) . ?
C5D C21D 1.422(14) . ?
C6D C7D 1.429(15) . ?
C7D H7D 0.950 . ?
C7D C8D 1.345(15) . ?
C8D H8D 0.950 . ?
C8D C9D 1.414(14) . ?
C9D C10D 1.393(13) . ?
C10D C11D 1.387(13) . ?
C10D C29D 1.500(13) . ?
C11D C12D 1.426(14) . ?
C12D H12D 0.950 . ?
C12D C13D 1.339(15) . ?
C13D H13D 0.950 . ?
C13D C14D 1.436(13) . ?
C14D C15D 1.404(13) . ?
C15D C16D 1.381(13) . ?
C15D C26D 1.489(13) . ?
C16D C17D 1.444(15) . ?
C17D H17D 0.950 . ?
C17D C18D 1.361(16) . ?
C18D H18D 0.950 . ?
C18D C19D 1.416(14) . ?
C19D C20D 1.391(13) . ?
C20D C43D 1.485(13) . ?
C21D C22D 1.235(14) . ?
C22D Si1D 1.834(11) . ?
C23D H23J 0.980 . ?
C23D H23K 0.980 . ?
C23D H23L 0.980 . ?
C23D Si1D 1.851(14) . ?
C24D H24J 0.980 . ?
C24D H24K 0.980 . ?
C24D H24L 0.980 . ?
C24D Si1D 1.834(14) . ?
C25D H25J 0.980 . ?
C25D H25K 0.980 . ?
C25D H25L 0.980 . ?
C25D Si1D 1.829(13) . ?
C26D H26D 1.000 . ?
C26D S1D 1.815(12) . ?
C26D S2D 1.826(12) . ?
C27D H27G 0.990 . ?
C27D H27H 0.990 . ?
C27D C28D 1.500(17) . ?
C27D S1D 1.815(14) . ?
C28D H28G 0.990 . ?
C28D H28H 0.990 . ?
C28D S2D 1.814(14) . ?
C29D C30D 1.394(14) . ?
C29D C34D 1.394(14) . ?
C30D H30D 0.950 . ?
C30D C31D 1.398(14) . ?
C31D C32D 1.417(14) . ?
C31D C35D 1.536(15) . ?
C32D H32D 0.950 . ?
C32D C33D 1.398(14) . ?
C33D C34D 1.390(14) . ?
C33D C39D 1.534(14) . ?
C34D H34D 0.950 . ?
C35D C36D 1.461(19) . ?
C35D C37D 1.462(19) . ?
C35D C38D 1.49(2) . ?
C36D H36J 0.980 . ?
C36D H36K 0.980 . ?
C36D H36L 0.980 . ?
C37D H37J 0.980 . ?
C37D H37K 0.980 . ?
C37D H37L 0.980 . ?
C38D H38J 0.980 . ?
C38D H38K 0.980 . ?
C38D H38L 0.980 . ?
C39D C40D 1.532(17) . ?
C39D C41D 1.527(15) . ?
C39D C42D 1.520(16) . ?
C40D H40J 0.980 . ?
C40D H40K 0.980 . ?
C40D H40L 0.980 . ?
C41D H41J 0.980 . ?
C41D H41K 0.980 . ?
C41D H41L 0.980 . ?
C42D H42J 0.980 . ?
C42D H42K 0.980 . ?
C42D H42L 0.980 . ?
C43D C44D 1.405(14) . ?
C43D C48D 1.396(13) . ?
C44D H44D 0.950 . ?
C44D C45D 1.385(14) . ?
C45D C46D 1.426(14) . ?
C45D C49D 1.533(15) . ?
C46D H46D 0.950 . ?
C46D C47D 1.373(14) . ?
C47D C48D 1.405(13) . ?
C47D C53D 1.536(13) . ?
C48D H48D 0.950 . ?
C49D C50D 1.494(18) . ?
C49D C51D 1.526(18) . ?
C49D C52D 1.508(19) . ?
C50D H50J 0.980 . ?
C50D H50K 0.980 . ?
C50D H50L 0.980 . ?
C51D H51J 0.980 . ?
C51D H51K 0.980 . ?
C51D H51L 0.980 . ?
C52D H52J 0.980 . ?
C52D H52K 0.980 . ?
C52D H52L 0.980 . ?
C53D C54D 1.522(15) . ?
C53D C55D 1.526(14) . ?
C53D C56D 1.541(15) . ?
C54D H54J 0.980 . ?
C54D H54K 0.980 . ?
C54D H54L 0.980 . ?
C55D H55J 0.980 . ?
C55D H55K 0.980 . ?
C55D H55L 0.980 . ?
C56D H56J 0.980 . ?
C56D H56K 0.980 . ?
C56D H56L 0.980 . ?
Cl1 C1S 1.82(2) . ?
C1S H1S1 0.990 . ?
C1S H1S2 0.990 . ?
C1S C2S 1.47(4) . ?
C2S H2S1 0.990 . ?
C2S H2S2 0.990 . ?
C2S Cl2 1.81(2) . ?
Cl3 C3S 1.83(2) . ?
C3S H3S1 0.990 . ?
C3S H3S2 0.990 . ?
C3S C4S 1.47(4) . ?
C4S H4S1 0.990 . ?
C4S H4S2 0.990 . ?
C4S Cl4 1.82(3) . ?
Cl5 C5S 1.81(2) . ?
C5S H5S1 0.990 . ?
C5S H5S2 0.990 . ?
C5S C6S 1.47(4) . ?
C6S H6S1 0.990 . ?
C6S H6S2 0.990 . ?
C6S Cl6 1.82(2) . ?
Cl7 C7S 1.83(2) . ?
C7S H7S1 0.990 . ?
C7S H7S2 0.990 . ?
C7S C8S 1.48(4) . ?
C8S H8S1 0.990 . ?
C8S H8S2 0.990 . ?
C8S Cl8 1.77(2) . ?

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
N1A Ni1A N2A 89.3(4) . . ?
N1A Ni1A N3A 177.6(5) . . ?
N1A Ni1A N4A 89.9(4) . . ?
N2A Ni1A N3A 90.7(4) . . ?
N2A Ni1A N4A 177.7(5) . . ?
N3A Ni1A N4A 90.1(4) . . ?
Ni1A N1A C1A 126.4(7) . . ?
Ni1A N1A C4A 128.3(7) . . ?
C1A N1A C4A 105.2(8) . . ?
Ni1A N2A C6A 127.2(8) . . ?
Ni1A N2A C9A 128.2(7) . . ?
C6A N2A C9A 104.3(9) . . ?
Ni1A N3A C11A 124.6(8) . . ?
Ni1A N3A C14A 128.0(7) . . ?
C11A N3A C14A 106.5(8) . . ?
Ni1A N4A C16A 126.5(8) . . ?
Ni1A N4A C19A 127.7(8) . . ?
C16A N4A C19A 105.8(9) . . ?
N1A C1A C2A 109.0(9) . . ?
N1A C1A C20A 125.7(10) . . ?
C2A C1A C20A 124.7(10) . . ?
C1A C2A H2A 126.2 . . ?
C1A C2A C3A 107.5(10) . . ?
H2A C2A C3A 126.2 . . ?
C2A C3A H3A 126.7 . . ?
C2A C3A C4A 106.6(10) . . ?
H3A C3A C4A 126.7 . . ?
N1A C4A C3A 111.4(9) . . ?
N1A C4A C5A 124.3(10) . . ?
C3A C4A C5A 124.3(11) . . ?
C4A C5A C6A 120.8(10) . . ?
C4A C5A C21A 119.3(10) . . ?
C6A C5A C21A 119.1(10) . . ?
N2A C6A C5A 124.8(10) . . ?
N2A C6A C7A 111.3(10) . . ?
C5A C6A C7A 123.4(11) . . ?
C6A C7A H7A 127.2 . . ?
C6A C7A C8A 105.7(11) . . ?
H7A C7A C8A 127.2 . . ?
C7A C8A H8A 126.1 . . ?
C7A C8A C9A 107.9(11) . . ?
H8A C8A C9A 126.1 . . ?
N2A C9A C8A 110.8(9) . . ?
N2A C9A C10A 123.6(10) . . ?
C8A C9A C10A 125.7(10) . . ?
C9A C10A C11A 121.6(10) . . ?
C9A C10A C29A 117.3(10) . . ?
C11A C10A C29A 120.2(10) . . ?
N3A C11A C10A 125.5(10) . . ?
N3A C11A C12A 109.3(9) . . ?
C10A C11A C12A 124.6(10) . . ?
C11A C12A H12A 126.8 . . ?
C11A C12A C13A 106.3(10) . . ?
H12A C12A C13A 126.8 . . ?
C12A C13A H13A 125.7 . . ?
C12A C13A C14A 108.6(10) . . ?
H13A C13A C14A 125.7 . . ?
N3A C14A C13A 109.1(9) . . ?
N3A C14A C15A 123.9(10) . . ?
C13A C14A C15A 126.9(10) . . ?
C14A C15A C16A 121.7(10) . . ?
C14A C15A C26A 120.5(10) . . ?
C16A C15A C26A 117.5(10) . . ?
N4A C16A C15A 125.0(10) . . ?
N4A C16A C17A 110.0(9) . . ?
C15A C16A C17A 123.8(11) . . ?
C16A C17A H17A 126.2 . . ?
C16A C17A C18A 107.5(11) . . ?
H17A C17A C18A 126.2 . . ?
C17A C18A H18A 126.4 . . ?
C17A C18A C19A 107.2(11) . . ?
H18A C18A C19A 126.4 . . ?
N4A C19A C18A 109.5(10) . . ?
N4A C19A C20A 125.2(10) . . ?
C18A C19A C20A 124.5(11) . . ?
C1A C20A C19A 121.7(10) . . ?
C1A C20A C43A 120.3(10) . . ?
C19A C20A C43A 117.8(10) . . ?
C5A C21A C22A 175.2(15) . . ?
C21A C22A Si1A 171.9(13) . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23A C23A Si1A 109.5 . . ?
H23B C23A H23C 109.5 . . ?
H23B C23A Si1A 109.5 . . ?
H23C C23A Si1A 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24A C24A Si1A 109.5 . . ?
H24B C24A H24C 109.5 . . ?
H24B C24A Si1A 109.5 . . ?
H24C C24A Si1A 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25A C25A Si1A 109.5 . . ?
H25B C25A H25C 109.5 . . ?
H25B C25A Si1A 109.5 . . ?
H25C C25A Si1A 109.5 . . ?
C15A C26A H26A 105.7 . . ?
C15A C26A S1A 118.5(9) . . ?
C15A C26A S2A 113.5(9) . . ?
H26A C26A S1A 105.7 . . ?
H26A C26A S2A 105.7 . . ?
S1A C26A S2A 106.7(6) . . ?
H27A C27A H27B 107.8 . . ?
H27A C27A C28A 109.1 . . ?
H27A C27A S1A 109.1 . . ?
H27B C27A C28A 109.1 . . ?
H27B C27A S1A 109.1 . . ?
C28A C27A S1A 112.4(10) . . ?
C27A C28A H28A 108.6 . . ?
C27A C28A H28B 108.6 . . ?
C27A C28A S2A 114.7(11) . . ?
H28A C28A H28B 107.6 . . ?
H28A C28A S2A 108.6 . . ?
H28B C28A S2A 108.6 . . ?
C10A C29A C30A 118.0(10) . . ?
C10A C29A C34A 122.0(10) . . ?
C30A C29A C34A 120.0(10) . . ?
C29A C30A H30A 119.9 . . ?
C29A C30A C31A 120.2(10) . . ?
H30A C30A C31A 119.9 . . ?
C30A C31A C32A 118.2(10) . . ?
C30A C31A C35A 118.9(10) . . ?
C32A C31A C35A 122.9(11) . . ?
C31A C32A H32A 119.2 . . ?
C31A C32A C33A 121.6(11) . . ?
H32A C32A C33A 119.2 . . ?
C32A C33A C34A 118.4(10) . . ?
C32A C33A C39A 121.1(10) . . ?
C34A C33A C39A 120.5(10) . . ?
C29A C34A C33A 121.5(10) . . ?
C29A C34A H34A 119.2 . . ?
C33A C34A H34A 119.2 . . ?
C31A C35A C36A 111.1(12) . . ?
C31A C35A C37A 112.5(13) . . ?
C31A C35A C38A 109.8(13) . . ?
C36A C35A C37A 112.1(15) . . ?
C36A C35A C38A 104.8(15) . . ?
C37A C35A C38A 106.1(16) . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35A C38A H38A 109.5 . . ?
C35A C38A H38B 109.5 . . ?
C35A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C33A C39A C40A 110.3(11) . . ?
C33A C39A C41A 114.3(11) . . ?
C33A C39A C42A 107.7(12) . . ?
C40A C39A C41A 110.6(12) . . ?
C40A C39A C42A 109.5(14) . . ?
C41A C39A C42A 104.2(13) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C20A C43A C44A 119.1(10) . . ?
C20A C43A C48A 120.3(10) . . ?
C44A C43A C48A 120.5(10) . . ?
C43A C44A H44A 119.6 . . ?
C43A C44A C45A 120.8(11) . . ?
H44A C44A C45A 119.6 . . ?
C44A C45A C46A 118.1(10) . . ?
C44A C45A C49A 122.3(11) . . ?
C46A C45A C49A 119.5(10) . . ?
C45A C46A H46A 119.1 . . ?
C45A C46A C47A 121.9(10) . . ?
H46A C46A C47A 119.1 . . ?
C46A C47A C48A 118.7(10) . . ?
C46A C47A C53A 123.0(10) . . ?
C48A C47A C53A 118.2(10) . . ?
C43A C48A C47A 119.9(10) . . ?
C43A C48A H48A 120.1 . . ?
C47A C48A H48A 120.1 . . ?
C45A C49A C50A 112.8(13) . . ?
C45A C49A C51A 111.2(12) . . ?
C45A C49A C52A 108.5(12) . . ?
C50A C49A C51A 103.2(15) . . ?
C50A C49A C52A 114.2(16) . . ?
C51A C49A C52A 106.7(14) . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49A C52A H52A 109.5 . . ?
C49A C52A H52B 109.5 . . ?
C49A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C47A C53A C54A 109.9(10) . . ?
C47A C53A C55A 111.0(10) . . ?
C47A C53A C56A 110.8(11) . . ?
C54A C53A C55A 109.4(11) . . ?
C54A C53A C56A 109.0(11) . . ?
C55A C53A C56A 106.7(11) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C22A Si1A C23A 105.9(7) . . ?
C22A Si1A C24A 109.0(7) . . ?
C22A Si1A C25A 108.5(7) . . ?
C23A Si1A C24A 110.7(8) . . ?
C23A Si1A C25A 109.7(8) . . ?
C24A Si1A C25A 112.7(9) . . ?
C26A S1A C27A 91.0(7) . . ?
C26A S2A C28A 92.8(7) . . ?
N1B Ni1B N2B 89.7(4) . . ?
N1B Ni1B N3B 177.9(5) . . ?
N1B Ni1B N4B 89.6(4) . . ?
N2B Ni1B N3B 90.8(4) . . ?
N2B Ni1B N4B 179.0(5) . . ?
N3B Ni1B N4B 89.9(4) . . ?
Ni1B N1B C1B 128.2(7) . . ?
Ni1B N1B C4B 128.1(8) . . ?
C1B N1B C4B 103.5(8) . . ?
Ni1B N2B C6B 126.6(8) . . ?
Ni1B N2B C9B 127.1(7) . . ?
C6B N2B C9B 105.9(9) . . ?
Ni1B N3B C11B 126.3(8) . . ?
Ni1B N3B C14B 127.6(8) . . ?
C11B N3B C14B 106.1(9) . . ?
Ni1B N4B C16B 126.6(8) . . ?
Ni1B N4B C19B 127.4(8) . . ?
C16B N4B C19B 105.9(9) . . ?
N1B C1B C2B 109.6(9) . . ?
N1B C1B C20B 122.7(10) . . ?
C2B C1B C20B 127.2(10) . . ?
C1B C2B H2B 125.8 . . ?
C1B C2B C3B 108.4(11) . . ?
H2B C2B C3B 125.8 . . ?
C2B C3B H3B 126.6 . . ?
C2B C3B C4B 106.8(11) . . ?
H3B C3B C4B 126.6 . . ?
N1B C4B C3B 111.7(10) . . ?
N1B C4B C5B 123.9(10) . . ?
C3B C4B C5B 124.4(11) . . ?
C4B C5B C6B 120.8(10) . . ?
C4B C5B C21B 120.0(11) . . ?
C6B C5B C21B 118.8(10) . . ?
N2B C6B C5B 125.4(10) . . ?
N2B C6B C7B 111.0(10) . . ?
C5B C6B C7B 123.0(10) . . ?
C6B C7B H7B 127.2 . . ?
C6B C7B C8B 105.5(11) . . ?
H7B C7B C8B 127.2 . . ?
C7B C8B H8B 126.1 . . ?
C7B C8B C9B 107.8(11) . . ?
H8B C8B C9B 126.1 . . ?
N2B C9B C8B 109.7(9) . . ?
N2B C9B C10B 126.0(10) . . ?
C8B C9B C10B 123.7(10) . . ?
C9B C10B C11B 122.4(10) . . ?
C9B C10B C29B 118.5(10) . . ?
C11B C10B C29B 119.1(10) . . ?
N3B C11B C10B 123.7(10) . . ?
N3B C11B C12B 109.3(9) . . ?
C10B C11B C12B 125.7(11) . . ?
C11B C12B H12B 126.2 . . ?
C11B C12B C13B 107.5(11) . . ?
H12B C12B C13B 126.2 . . ?
C12B C13B H13B 126.7 . . ?
C12B C13B C14B 106.7(10) . . ?
H13B C13B C14B 126.7 . . ?
N3B C14B C13B 110.2(9) . . ?
N3B C14B C15B 124.7(10) . . ?
C13B C14B C15B 124.6(10) . . ?
C14B C15B C16B 120.6(10) . . ?
C14B C15B C26B 123.2(10) . . ?
C16B C15B C26B 115.8(10) . . ?
N4B C16B C15B 125.0(10) . . ?
N4B C16B C17B 109.6(9) . . ?
C15B C16B C17B 125.4(11) . . ?
C16B C17B H17B 126.4 . . ?
C16B C17B C18B 107.3(11) . . ?
H17B C17B C18B 126.4 . . ?
C17B C18B H18B 126.4 . . ?
C17B C18B C19B 107.2(11) . . ?
H18B C18B C19B 126.4 . . ?
N4B C19B C18B 109.4(10) . . ?
N4B C19B C20B 125.6(10) . . ?
C18B C19B C20B 124.7(11) . . ?
C1B C20B C19B 123.1(10) . . ?
C1B C20B C43B 120.0(10) . . ?
C19B C20B C43B 116.8(10) . . ?
C5B C21B C22B 177.6(16) . . ?
C21B C22B Si1B 174.0(14) . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23D C23B Si1B 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H23E C23B Si1B 109.5 . . ?
H23F C23B Si1B 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24D C24B Si1B 109.5 . . ?
H24E C24B H24F 109.5 . . ?
H24E C24B Si1B 109.5 . . ?
H24F C24B Si1B 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25D C25B Si1B 109.5 . . ?
H25E C25B H25F 109.5 . . ?
H25E C25B Si1B 109.5 . . ?
H25F C25B Si1B 109.5 . . ?
C15B C26B H26B 106.6 . . ?
C15B C26B S1B 116.8(9) . . ?
C15B C26B S2B 114.0(9) . . ?
H26B C26B S1B 106.6 . . ?
H26B C26B S2B 106.6 . . ?
S1B C26B S2B 105.6(6) . . ?
H27C C27B H27D 108.0 . . ?
H27C C27B C28B 109.3 . . ?
H27C C27B S1B 109.3 . . ?
H27D C27B C28B 109.3 . . ?
H27D C27B S1B 109.3 . . ?
C28B C27B S1B 111.5(10) . . ?
C27B C28B H28C 109.1 . . ?
C27B C28B H28D 109.1 . . ?
C27B C28B S2B 112.6(10) . . ?
H28C C28B H28D 107.8 . . ?
H28C C28B S2B 109.1 . . ?
H28D C28B S2B 109.1 . . ?
C10B C29B C30B 121.4(11) . . ?
C10B C29B C34B 117.7(10) . . ?
C30B C29B C34B 120.6(11) . . ?
C29B C30B H30B 119.8 . . ?
C29B C30B C31B 120.4(12) . . ?
H30B C30B C31B 119.8 . . ?
C30B C31B C32B 117.4(12) . . ?
C30B C31B C35B 121.0(13) . . ?
C32B C31B C35B 121.4(13) . . ?
C31B C32B H32B 118.8 . . ?
C31B C32B C33B 122.4(12) . . ?
H32B C32B C33B 118.8 . . ?
C32B C33B C34B 119.5(11) . . ?
C32B C33B C39B 121.5(11) . . ?
C34B C33B C39B 119.0(10) . . ?
C29B C34B C33B 119.5(11) . . ?
C29B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C31B C35B C36B 113.2(16) . . ?
C31B C35B C37B 113.4(17) . . ?
C31B C35B C38B 112.3(18) . . ?
C36B C35B C37B 103.8(19) . . ?
C36B C35B C38B 113(2) . . ?
C37B C35B C38B 100.4(19) . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35B C38B H38D 109.5 . . ?
C35B C38B H38E 109.5 . . ?
C35B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C33B C39B C40B 111.1(12) . . ?
C33B C39B C41B 113.1(11) . . ?
C33B C39B C42B 109.4(12) . . ?
C40B C39B C41B 108.8(13) . . ?
C40B C39B C42B 109.2(13) . . ?
C41B C39B C42B 105.0(12) . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39B C42B H42D 109.5 . . ?
C39B C42B H42E 109.5 . . ?
C39B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C20B C43B C44B 119.4(10) . . ?
C20B C43B C48B 120.2(10) . . ?
C44B C43B C48B 120.3(10) . . ?
C43B C44B H44B 119.7 . . ?
C43B C44B C45B 120.6(11) . . ?
H44B C44B C45B 119.7 . . ?
C44B C45B C46B 118.5(11) . . ?
C44B C45B C49B 122.2(10) . . ?
C46B C45B C49B 119.1(10) . . ?
C45B C46B H46B 119.3 . . ?
C45B C46B C47B 121.4(11) . . ?
H46B C46B C47B 119.3 . . ?
C46B C47B C48B 119.1(10) . . ?
C46B C47B C53B 122.0(10) . . ?
C48B C47B C53B 118.8(10) . . ?
C43B C48B C47B 119.8(10) . . ?
C43B C48B H48B 120.1 . . ?
C47B C48B H48B 120.1 . . ?
C45B C49B C50B 112.5(12) . . ?
C45B C49B C51B 108.2(13) . . ?
C45B C49B C52B 109.0(13) . . ?
C50B C49B C51B 108.0(15) . . ?
C50B C49B C52B 111.7(16) . . ?
C51B C49B C52B 107.1(16) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49B C52B H52D 109.5 . . ?
C49B C52B H52E 109.5 . . ?
C49B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C47B C53B C54B 107.9(12) . . ?
C47B C53B C55B 109.9(11) . . ?
C47B C53B C56B 111.5(12) . . ?
C54B C53B C55B 105.6(13) . . ?
C54B C53B C56B 113.8(14) . . ?
C55B C53B C56B 108.0(13) . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C22B Si1B C23B 106.9(7) . . ?
C22B Si1B C24B 108.5(7) . . ?
C22B Si1B C25B 109.5(8) . . ?
C23B Si1B C24B 110.0(8) . . ?
C23B Si1B C25B 110.4(8) . . ?
C24B Si1B C25B 111.4(9) . . ?
C26B S1B C27B 90.4(6) . . ?
C26B S2B C28B 95.1(6) . . ?
N1C Ni1C N2C 90.2(4) . . ?
N1C Ni1C N3C 178.6(6) . . ?
N1C Ni1C N4C 91.2(4) . . ?
N2C Ni1C N3C 89.3(4) . . ?
N2C Ni1C N4C 178.4(5) . . ?
N3C Ni1C N4C 89.4(4) . . ?
Ni1C N1C C1C 125.9(8) . . ?
Ni1C N1C C4C 128.4(8) . . ?
C1C N1C C4C 105.6(9) . . ?
Ni1C N2C C6C 126.0(8) . . ?
Ni1C N2C C9C 128.3(8) . . ?
C6C N2C C9C 105.6(9) . . ?
Ni1C N3C C11C 126.2(8) . . ?
Ni1C N3C C14C 127.0(8) . . ?
C11C N3C C14C 106.1(9) . . ?
Ni1C N4C C16C 127.8(8) . . ?
Ni1C N4C C19C 127.2(8) . . ?
C16C N4C C19C 104.7(9) . . ?
N1C C1C C2C 108.6(10) . . ?
N1C C1C C20C 125.1(10) . . ?
C2C C1C C20C 126.2(11) . . ?
C1C C2C H2C 126.2 . . ?
C1C C2C C3C 107.6(11) . . ?
H2C C2C C3C 126.2 . . ?
C2C C3C H3C 126.4 . . ?
C2C C3C C4C 107.2(11) . . ?
H3C C3C C4C 126.4 . . ?
N1C C4C C3C 110.6(10) . . ?
N1C C4C C5C 124.4(10) . . ?
C3C C4C C5C 124.6(11) . . ?
C4C C5C C6C 121.5(10) . . ?
C4C C5C C21C 118.2(11) . . ?
C6C C5C C21C 120.1(11) . . ?
N2C C6C C5C 125.4(10) . . ?
N2C C6C C7C 111.1(10) . . ?
C5C C6C C7C 122.5(11) . . ?
C6C C7C H7C 127.0 . . ?
C6C C7C C8C 105.9(12) . . ?
H7C C7C C8C 127.0 . . ?
C7C C8C H8C 126.3 . . ?
C7C C8C C9C 107.4(11) . . ?
H8C C8C C9C 126.3 . . ?
N2C C9C C8C 109.9(10) . . ?
N2C C9C C10C 125.4(10) . . ?
C8C C9C C10C 124.5(11) . . ?
C9C C10C C11C 121.3(10) . . ?
C9C C10C C29C 119.0(10) . . ?
C11C C10C C29C 119.5(10) . . ?
N3C C11C C10C 125.0(10) . . ?
N3C C11C C12C 109.2(10) . . ?
C10C C11C C12C 124.5(11) . . ?
C11C C12C H12C 126.1 . . ?
C11C C12C C13C 107.8(11) . . ?
H12C C12C C13C 126.1 . . ?
C12C C13C H13C 126.2 . . ?
C12C C13C C14C 107.6(11) . . ?
H13C C13C C14C 126.2 . . ?
N3C C14C C13C 109.0(10) . . ?
N3C C14C C15C 125.4(10) . . ?
C13C C14C C15C 125.5(11) . . ?
C14C C15C C16C 120.0(11) . . ?
C14C C15C C26C 122.5(11) . . ?
C16C C15C C26C 117.4(11) . . ?
N4C C16C C15C 124.6(11) . . ?
N4C C16C C17C 111.1(10) . . ?
C15C C16C C17C 122.8(11) . . ?
C16C C17C H17C 127.0 . . ?
C16C C17C C18C 106.0(11) . . ?
H17C C17C C18C 127.0 . . ?
C17C C18C H18C 125.9 . . ?
C17C C18C C19C 108.3(11) . . ?
H18C C18C C19C 125.8 . . ?
N4C C19C C18C 109.8(10) . . ?
N4C C19C C20C 124.5(10) . . ?
C18C C19C C20C 125.6(11) . . ?
C1C C20C C19C 121.9(10) . . ?
C1C C20C C43C 120.1(10) . . ?
C19C C20C C43C 117.5(10) . . ?
C5C C21C C22C 179.4(18) . . ?
C21C C22C Si1C 175.2(16) . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23G C23C Si1C 109.5 . . ?
H23H C23C H23I 109.5 . . ?
H23H C23C Si1C 109.5 . . ?
H23I C23C Si1C 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24G C24C Si1C 109.5 . . ?
H24H C24C H24I 109.5 . . ?
H24H C24C Si1C 109.5 . . ?
H24I C24C Si1C 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25G C25C Si1C 109.5 . . ?
H25H C25C H25I 109.5 . . ?
H25H C25C Si1C 109.5 . . ?
H25I C25C Si1C 109.5 . . ?
C15C C26C H26C 106.6 . . ?
C15C C26C S1C 117.6(9) . . ?
C15C C26C S2C 112.0(9) . . ?
H26C C26C S1C 106.6 . . ?
H26C C26C S2C 106.6 . . ?
S1C C26C S2C 106.9(7) . . ?
H27E C27C H27F 108.0 . . ?
H27E C27C C28C 109.4 . . ?
H27E C27C S1C 109.4 . . ?
H27F C27C C28C 109.4 . . ?
H27F C27C S1C 109.4 . . ?
C28C C27C S1C 111.4(11) . . ?
C27C C28C H28E 109.3 . . ?
C27C C28C H28F 109.3 . . ?
C27C C28C S2C 111.7(11) . . ?
H28E C28C H28F 107.9 . . ?
H28E C28C S2C 109.3 . . ?
H28F C28C S2C 109.3 . . ?
C10C C29C C30C 119.8(11) . . ?
C10C C29C C34C 120.6(11) . . ?
C30C C29C C34C 119.6(11) . . ?
C29C C30C H30C 118.9 . . ?
C29C C30C C31C 122.2(12) . . ?
H30C C30C C31C 118.9 . . ?
C30C C31C C32C 115.7(12) . . ?
C30C C31C C35C 119.4(12) . . ?
C32C C31C C35C 124.8(13) . . ?
C31C C32C H32C 118.3 . . ?
C31C C32C C33C 123.3(12) . . ?
H32C C32C C33C 118.3 . . ?
C32C C33C C34C 118.2(11) . . ?
C32C C33C C39C 121.5(11) . . ?
C34C C33C C39C 120.3(11) . . ?
C29C C34C C33C 120.9(11) . . ?
C29C C34C H34C 119.5 . . ?
C33C C34C H34C 119.5 . . ?
C31C C35C C36C 112.3(16) . . ?
C31C C35C C37C 117.3(16) . . ?
C31C C35C C38C 109.4(15) . . ?
C36C C35C C37C 116.2(18) . . ?
C36C C35C C38C 102.7(17) . . ?
C37C C35C C38C 96.3(17) . . ?
C35C C36C H36G 109.5 . . ?
C35C C36C H36H 109.5 . . ?
C35C C36C H36I 109.5 . . ?
H36G C36C H36H 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C35C C37C H37G 109.5 . . ?
C35C C37C H37H 109.5 . . ?
C35C C37C H37I 109.5 . . ?
H37G C37C H37H 109.5 . . ?
H37G C37C H37I 109.5 . . ?
H37H C37C H37I 109.5 . . ?
C35C C38C H38G 109.5 . . ?
C35C C38C H38H 109.5 . . ?
C35C C38C H38I 109.5 . . ?
H38G C38C H38H 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C33C C39C C40C 108.1(12) . . ?
C33C C39C C41C 113.4(12) . . ?
C33C C39C C42C 109.2(12) . . ?
C40C C39C C41C 111.0(13) . . ?
C40C C39C C42C 109.0(14) . . ?
C41C C39C C42C 106.0(13) . . ?
C39C C40C H40G 109.5 . . ?
C39C C40C H40H 109.5 . . ?
C39C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C39C C41C H41G 109.5 . . ?
C39C C41C H41H 109.5 . . ?
C39C C41C H41I 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
C39C C42C H42G 109.5 . . ?
C39C C42C H42H 109.5 . . ?
C39C C42C H42I 109.5 . . ?
H42G C42C H42H 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
C20C C43C C44C 119.7(10) . . ?
C20C C43C C48C 121.4(10) . . ?
C44C C43C C48C 118.9(10) . . ?
C43C C44C H44C 119.3 . . ?
C43C C44C C45C 121.5(11) . . ?
H44C C44C C45C 119.3 . . ?
C44C C45C C46C 118.3(11) . . ?
C44C C45C C49C 120.9(11) . . ?
C46C C45C C49C 120.8(11) . . ?
C45C C46C H46C 118.9 . . ?
C45C C46C C47C 122.2(11) . . ?
H46C C46C C47C 118.9 . . ?
C46C C47C C48C 117.7(11) . . ?
C46C C47C C53C 123.2(11) . . ?
C48C C47C C53C 119.0(11) . . ?
C43C C48C C47C 121.2(11) . . ?
C43C C48C H48C 119.4 . . ?
C47C C48C H48C 119.4 . . ?
C45C C49C C50C 113.5(13) . . ?
C45C C49C C51C 111.1(13) . . ?
C45C C49C C52C 108.7(13) . . ?
C50C C49C C51C 105.9(15) . . ?
C50C C49C C52C 109.7(16) . . ?
C51C C49C C52C 107.8(15) . . ?
C49C C50C H50G 109.5 . . ?
C49C C50C H50H 109.5 . . ?
C49C C50C H50I 109.5 . . ?
H50G C50C H50H 109.5 . . ?
H50G C50C H50I 109.5 . . ?
H50H C50C H50I 109.5 . . ?
C49C C51C H51G 109.5 . . ?
C49C C51C H51H 109.5 . . ?
C49C C51C H51I 109.5 . . ?
H51G C51C H51H 109.5 . . ?
H51G C51C H51I 109.5 . . ?
H51H C51C H51I 109.5 . . ?
C49C C52C H52G 109.5 . . ?
C49C C52C H52H 109.5 . . ?
C49C C52C H52I 109.5 . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
C47C C53C C54C 110.1(12) . . ?
C47C C53C C55C 111.1(11) . . ?
C47C C53C C56C 111.9(12) . . ?
C54C C53C C55C 107.5(12) . . ?
C54C C53C C56C 107.4(13) . . ?
C55C C53C C56C 108.6(12) . . ?
C53C C54C H54G 109.5 . . ?
C53C C54C H54H 109.5 . . ?
C53C C54C H54I 109.5 . . ?
H54G C54C H54H 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C53C C55C H55G 109.5 . . ?
C53C C55C H55H 109.5 . . ?
C53C C55C H55I 109.5 . . ?
H55G C55C H55H 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?
C53C C56C H56G 109.5 . . ?
C53C C56C H56H 109.5 . . ?
C53C C56C H56I 109.5 . . ?
H56G C56C H56H 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
C22C Si1C C23C 106.4(9) . . ?
C22C Si1C C24C 107.5(7) . . ?
C22C Si1C C25C 108.6(8) . . ?
C23C Si1C C24C 112.3(9) . . ?
C23C Si1C C25C 110.4(9) . . ?
C24C Si1C C25C 111.4(9) . . ?
C26C S1C C27C 91.9(7) . . ?
C26C S2C C28C 95.3(7) . . ?
N1D Ni1D N2D 90.9(4) . . ?
N1D Ni1D N3D 178.4(5) . . ?
N1D Ni1D N4D 90.8(4) . . ?
N2D Ni1D N3D 90.0(4) . . ?
N2D Ni1D N4D 178.1(5) . . ?
N3D Ni1D N4D 88.3(4) . . ?
Ni1D N1D C1D 127.2(8) . . ?
Ni1D N1D C4D 126.8(8) . . ?
C1D N1D C4D 105.1(9) . . ?
Ni1D N2D C6D 127.8(8) . . ?
Ni1D N2D C9D 127.5(8) . . ?
C6D N2D C9D 104.7(9) . . ?
Ni1D N3D C11D 125.8(8) . . ?
Ni1D N3D C14D 127.6(8) . . ?
C11D N3D C14D 106.5(9) . . ?
Ni1D N4D C16D 128.9(8) . . ?
Ni1D N4D C19D 126.1(8) . . ?
C16D N4D C19D 104.9(9) . . ?
N1D C1D C2D 108.4(10) . . ?
N1D C1D C20D 123.4(10) . . ?
C2D C1D C20D 127.2(11) . . ?
C1D C2D H2D 125.8 . . ?
C1D C2D C3D 108.5(11) . . ?
H2D C2D C3D 125.8 . . ?
C2D C3D H3D 126.4 . . ?
C2D C3D C4D 107.2(11) . . ?
H3D C3D C4D 126.4 . . ?
N1D C4D C3D 110.4(10) . . ?
N1D C4D C5D 125.2(11) . . ?
C3D C4D C5D 124.3(11) . . ?
C4D C5D C6D 122.0(11) . . ?
C4D C5D C21D 120.1(11) . . ?
C6D C5D C21D 117.3(11) . . ?
N2D C6D C5D 123.3(11) . . ?
N2D C6D C7D 111.4(10) . . ?
C5D C6D C7D 124.8(11) . . ?
C6D C7D H7D 126.9 . . ?
C6D C7D C8D 106.1(12) . . ?
H7D C7D C8D 126.9 . . ?
C7D C8D H8D 126.6 . . ?
C7D C8D C9D 106.8(11) . . ?
H8D C8D C9D 126.6 . . ?
N2D C9D C8D 110.8(10) . . ?
N2D C9D C10D 126.0(11) . . ?
C8D C9D C10D 122.8(11) . . ?
C9D C10D C11D 121.6(10) . . ?
C9D C10D C29D 118.8(10) . . ?
C11D C10D C29D 119.6(10) . . ?
N3D C11D C10D 125.4(10) . . ?
N3D C11D C12D 108.4(9) . . ?
C10D C11D C12D 125.6(10) . . ?
C11D C12D H12D 126.0 . . ?
C11D C12D C13D 107.9(11) . . ?
H12D C12D C13D 126.0 . . ?
C12D C13D H13D 126.4 . . ?
C12D C13D C14D 107.1(11) . . ?
H13D C13D C14D 126.4 . . ?
N3D C14D C13D 109.8(10) . . ?
N3D C14D C15D 125.9(10) . . ?
C13D C14D C15D 123.8(11) . . ?
C14D C15D C16D 118.7(10) . . ?
C14D C15D C26D 121.5(10) . . ?
C16D C15D C26D 119.1(10) . . ?
N4D C16D C15D 126.1(11) . . ?
N4D C16D C17D 110.9(10) . . ?
C15D C16D C17D 122.9(11) . . ?
C16D C17D H17D 126.9 . . ?
C16D C17D C18D 106.3(11) . . ?
H17D C17D C18D 126.9 . . ?
C17D C18D H18D 126.3 . . ?
C17D C18D C19D 107.5(11) . . ?
H18D C18D C19D 126.3 . . ?
N4D C19D C18D 110.1(10) . . ?
N4D C19D C20D 125.9(10) . . ?
C18D C19D C20D 123.9(11) . . ?
C1D C20D C19D 122.0(11) . . ?
C1D C20D C43D 118.3(11) . . ?
C19D C20D C43D 119.7(11) . . ?
C5D C21D C22D 177.0(17) . . ?
C21D C22D Si1D 171.2(15) . . ?
H23J C23D H23K 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23J C23D Si1D 109.5 . . ?
H23K C23D H23L 109.5 . . ?
H23K C23D Si1D 109.5 . . ?
H23L C23D Si1D 109.5 . . ?
H24J C24D H24K 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24J C24D Si1D 109.5 . . ?
H24K C24D H24L 109.5 . . ?
H24K C24D Si1D 109.5 . . ?
H24L C24D Si1D 109.5 . . ?
H25J C25D H25K 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25J C25D Si1D 109.5 . . ?
H25K C25D H25L 109.5 . . ?
H25K C25D Si1D 109.5 . . ?
H25L C25D Si1D 109.5 . . ?
C15D C26D H26D 105.9 . . ?
C15D C26D S1D 117.6(9) . . ?
C15D C26D S2D 114.0(9) . . ?
H26D C26D S1D 105.9 . . ?
H26D C26D S2D 105.9 . . ?
S1D C26D S2D 106.7(6) . . ?
H27G C27D H27H 108.0 . . ?
H27G C27D C28D 109.4 . . ?
H27G C27D S1D 109.4 . . ?
H27H C27D C28D 109.4 . . ?
H27H C27D S1D 109.4 . . ?
C28D C27D S1D 111.2(10) . . ?
C27D C28D H28G 109.6 . . ?
C27D C28D H28H 109.6 . . ?
C27D C28D S2D 110.5(10) . . ?
H28G C28D H28H 108.1 . . ?
H28G C28D S2D 109.6 . . ?
H28H C28D S2D 109.6 . . ?
C10D C29D C30D 119.0(11) . . ?
C10D C29D C34D 120.1(11) . . ?
C30D C29D C34D 120.9(11) . . ?
C29D C30D H30D 119.6 . . ?
C29D C30D C31D 120.9(12) . . ?
H30D C30D C31D 119.6 . . ?
C30D C31D C32D 117.2(11) . . ?
C30D C31D C35D 123.3(12) . . ?
C32D C31D C35D 119.4(11) . . ?
C31D C32D H32D 119.0 . . ?
C31D C32D C33D 122.0(11) . . ?
H32D C32D C33D 119.0 . . ?
C32D C33D C34D 119.2(11) . . ?
C32D C33D C39D 121.6(11) . . ?
C34D C33D C39D 119.0(11) . . ?
C29D C34D C33D 119.7(11) . . ?
C29D C34D H34D 120.2 . . ?
C33D C34D H34D 120.2 . . ?
C31D C35D C36D 112.8(14) . . ?
C31D C35D C37D 112.2(15) . . ?
C31D C35D C38D 107.6(14) . . ?
C36D C35D C37D 109.7(17) . . ?
C36D C35D C38D 112.1(17) . . ?
C37D C35D C38D 101.9(17) . . ?
C35D C36D H36J 109.5 . . ?
C35D C36D H36K 109.5 . . ?
C35D C36D H36L 109.5 . . ?
H36J C36D H36K 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 109.5 . . ?
C35D C37D H37J 109.5 . . ?
C35D C37D H37K 109.5 . . ?
C35D C37D H37L 109.5 . . ?
H37J C37D H37K 109.5 . . ?
H37J C37D H37L 109.5 . . ?
H37K C37D H37L 109.5 . . ?
C35D C38D H38J 109.5 . . ?
C35D C38D H38K 109.5 . . ?
C35D C38D H38L 109.5 . . ?
H38J C38D H38K 109.5 . . ?
H38J C38D H38L 109.5 . . ?
H38K C38D H38L 109.5 . . ?
C33D C39D C40D 109.7(12) . . ?
C33D C39D C41D 113.1(11) . . ?
C33D C39D C42D 109.4(12) . . ?
C40D C39D C41D 108.7(13) . . ?
C40D C39D C42D 109.8(14) . . ?
C41D C39D C42D 106.0(13) . . ?
C39D C40D H40J 109.5 . . ?
C39D C40D H40K 109.5 . . ?
C39D C40D H40L 109.5 . . ?
H40J C40D H40K 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?
C39D C41D H41J 109.5 . . ?
C39D C41D H41K 109.5 . . ?
C39D C41D H41L 109.5 . . ?
H41J C41D H41K 109.5 . . ?
H41J C41D H41L 109.5 . . ?
H41K C41D H41L 109.5 . . ?
C39D C42D H42J 109.5 . . ?
C39D C42D H42K 109.5 . . ?
C39D C42D H42L 109.5 . . ?
H42J C42D H42K 109.5 . . ?
H42J C42D H42L 109.5 . . ?
H42K C42D H42L 109.5 . . ?
C20D C43D C44D 119.8(11) . . ?
C20D C43D C48D 120.6(11) . . ?
C44D C43D C48D 119.6(10) . . ?
C43D C44D H44D 120.4 . . ?
C43D C44D C45D 119.3(11) . . ?
H44D C44D C45D 120.4 . . ?
C44D C45D C46D 119.6(11) . . ?
C44D C45D C49D 121.6(11) . . ?
C46D C45D C49D 118.8(11) . . ?
C45D C46D H46D 118.9 . . ?
C45D C46D C47D 122.1(11) . . ?
H46D C46D C47D 118.9 . . ?
C46D C47D C48D 117.1(11) . . ?
C46D C47D C53D 122.9(10) . . ?
C48D C47D C53D 120.0(10) . . ?
C43D C48D C47D 122.3(11) . . ?
C43D C48D H48D 118.9 . . ?
C47D C48D H48D 118.9 . . ?
C45D C49D C50D 111.1(13) . . ?
C45D C49D C51D 112.1(14) . . ?
C45D C49D C52D 110.1(15) . . ?
C50D C49D C51D 107.7(16) . . ?
C50D C49D C52D 110.4(17) . . ?
C51D C49D C52D 105.3(16) . . ?
C49D C50D H50J 109.5 . . ?
C49D C50D H50K 109.5 . . ?
C49D C50D H50L 109.5 . . ?
H50J C50D H50K 109.5 . . ?
H50J C50D H50L 109.5 . . ?
H50K C50D H50L 109.5 . . ?
C49D C51D H51J 109.5 . . ?
C49D C51D H51K 109.5 . . ?
C49D C51D H51L 109.5 . . ?
H51J C51D H51K 109.5 . . ?
H51J C51D H51L 109.5 . . ?
H51K C51D H51L 109.5 . . ?
C49D C52D H52J 109.5 . . ?
C49D C52D H52K 109.5 . . ?
C49D C52D H52L 109.5 . . ?
H52J C52D H52K 109.5 . . ?
H52J C52D H52L 109.5 . . ?
H52K C52D H52L 109.5 . . ?
C47D C53D C54D 108.1(11) . . ?
C47D C53D C55D 111.6(10) . . ?
C47D C53D C56D 109.6(11) . . ?
C54D C53D C55D 109.7(12) . . ?
C54D C53D C56D 110.2(12) . . ?
C55D C53D C56D 107.6(12) . . ?
C53D C54D H54J 109.5 . . ?
C53D C54D H54K 109.5 . . ?
C53D C54D H54L 109.5 . . ?
H54J C54D H54K 109.5 . . ?
H54J C54D H54L 109.5 . . ?
H54K C54D H54L 109.5 . . ?
C53D C55D H55J 109.5 . . ?
C53D C55D H55K 109.5 . . ?
C53D C55D H55L 109.5 . . ?
H55J C55D H55K 109.5 . . ?
H55J C55D H55L 109.5 . . ?
H55K C55D H55L 109.5 . . ?
C53D C56D H56J 109.5 . . ?
C53D C56D H56K 109.5 . . ?
C53D C56D H56L 109.5 . . ?
H56J C56D H56K 109.5 . . ?
H56J C56D H56L 109.5 . . ?
H56K C56D H56L 109.5 . . ?
C22D Si1D C23D 107.5(8) . . ?
C22D Si1D C24D 108.2(7) . . ?
C22D Si1D C25D 110.5(8) . . ?
C23D Si1D C24D 113.5(9) . . ?
C23D Si1D C25D 108.1(9) . . ?
C24D Si1D C25D 109.0(9) . . ?
C26D S1D C27D 90.3(7) . . ?
C26D S2D C28D 96.3(6) . . ?
Cl1 C1S H1S1 111.7 . . ?
Cl1 C1S H1S2 111.7 . . ?
Cl1 C1S C2S 100(2) . . ?
H1S1 C1S H1S2 109.5 . . ?
H1S1 C1S C2S 111.7 . . ?
H1S2 C1S C2S 111.7 . . ?
C1S C2S H2S1 110.4 . . ?
C1S C2S H2S2 110.4 . . ?
C1S C2S Cl2 107(3) . . ?
H2S1 C2S H2S2 108.6 . . ?
H2S1 C2S Cl2 110.4 . . ?
H2S2 C2S Cl2 110.4 . . ?
Cl3 C3S H3S1 110.6 . . ?
Cl3 C3S H3S2 110.7 . . ?
Cl3 C3S C4S 105(2) . . ?
H3S1 C3S H3S2 108.8 . . ?
H3S1 C3S C4S 110.6 . . ?
H3S2 C3S C4S 110.7 . . ?
C3S C4S H4S1 111.3 . . ?
C3S C4S H4S2 111.2 . . ?
C3S C4S Cl4 103(3) . . ?
H4S1 C4S H4S2 109.2 . . ?
H4S1 C4S Cl4 111.3 . . ?
H4S2 C4S Cl4 111.3 . . ?
Cl5 C5S H5S1 110.3 . . ?
Cl5 C5S H5S2 110.3 . . ?
Cl5 C5S C6S 107(3) . . ?
H5S1 C5S H5S2 108.6 . . ?
H5S1 C5S C6S 110.3 . . ?
H5S2 C5S C6S 110.3 . . ?
C5S C6S H6S1 111.0 . . ?
C5S C6S H6S2 111.0 . . ?
C5S C6S Cl6 104(2) . . ?
H6S1 C6S H6S2 109.0 . . ?
H6S1 C6S Cl6 111.0 . . ?
H6S2 C6S Cl6 111.0 . . ?
Cl7 C7S H7S1 111.7 . . ?
Cl7 C7S H7S2 111.7 . . ?
Cl7 C7S C8S 101(2) . . ?
H7S1 C7S H7S2 109.4 . . ?
H7S1 C7S C8S 111.7 . . ?
H7S2 C7S C8S 111.7 . . ?
C7S C8S H8S1 110.0 . . ?
C7S C8S H8S2 110.0 . . ?
C7S C8S Cl8 109(2) . . ?
H8S1 C8S H8S2 108.3 . . ?
H8S1 C8S Cl8 110.0 . . ?
H8S2 C8S Cl8 110.0 . . ?

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
Ni1A N1A C1A C2A -174.5(9) . . . . ?
Ni1A N1A C1A C20A 14.6(19) . . . . ?
C4A N1A C1A C2A 3.6(15) . . . . ?
C4A N1A C1A C20A -167.3(13) . . . . ?
N1A C1A C2A C3A -5.0(17) . . . . ?
C20A C1A C2A C3A 166.0(13) . . . . ?
C1A C2A C3A C4A 4.2(16) . . . . ?
Ni1A N1A C4A C3A 177.0(9) . . . . ?
Ni1A N1A C4A C5A -1(2) . . . . ?
C1A N1A C4A C3A -1.0(15) . . . . ?
C1A N1A C4A C5A -179.4(13) . . . . ?
C2A C3A C4A N1A -2.1(17) . . . . ?
C2A C3A C4A C5A 176.3(13) . . . . ?
N1A C4A C5A C6A 18(2) . . . . ?
N1A C4A C5A C21A -172.4(13) . . . . ?
C3A C4A C5A C6A -160.4(14) . . . . ?
C3A C4A C5A C21A 9(2) . . . . ?
Ni1A N2A C6A C5A -14(2) . . . . ?
Ni1A N2A C6A C7A 174.6(11) . . . . ?
C9A N2A C6A C5A 171.7(14) . . . . ?
C9A N2A C6A C7A 0.0(17) . . . . ?
C4A C5A C6A N2A -10(2) . . . . ?
C4A C5A C6A C7A 160.6(14) . . . . ?
C21A C5A C6A N2A 180.0(13) . . . . ?
C21A C5A C6A C7A -9(2) . . . . ?
N2A C6A C7A C8A 1.1(19) . . . . ?
C5A C6A C7A C8A -170.8(15) . . . . ?
C6A C7A C8A C9A -1.7(19) . . . . ?
Ni1A N2A C9A C8A -175.6(10) . . . . ?
Ni1A N2A C9A C10A 5(2) . . . . ?
C6A N2A C9A C8A -1.0(17) . . . . ?
C6A N2A C9A C10A 179.8(13) . . . . ?
C7A C8A C9A N2A 1.7(19) . . . . ?
C7A C8A C9A C10A -179.1(15) . . . . ?
N2A C9A C10A C11A -18(2) . . . . ?
N2A C9A C10A C29A 172.5(12) . . . . ?
C8A C9A C10A C11A 162.7(15) . . . . ?
C8A C9A C10A C29A -7(2) . . . . ?
C9A C10A C11A N3A 6(2) . . . . ?
C9A C10A C11A C12A -164.0(14) . . . . ?
C29A C10A C11A N3A 174.5(13) . . . . ?
C29A C10A C11A C12A 5(2) . . . . ?
Ni1A N3A C11A C10A 19(2) . . . . ?
Ni1A N3A C11A C12A -169.9(9) . . . . ?
C14A N3A C11A C10A -170.7(14) . . . . ?
C14A N3A C11A C12A 0.1(15) . . . . ?
N3A C11A C12A C13A -2.4(16) . . . . ?
C10A C11A C12A C13A 168.5(14) . . . . ?
C11A C12A C13A C14A 3.7(17) . . . . ?
Ni1A N3A C14A C13A 171.7(10) . . . . ?
Ni1A N3A C14A C15A -8(2) . . . . ?
C11A N3A C14A C13A 2.1(16) . . . . ?
C11A N3A C14A C15A -177.1(13) . . . . ?
C12A C13A C14A N3A -3.8(17) . . . . ?
C12A C13A C14A C15A 175.4(14) . . . . ?
N3A C14A C15A C16A 20(2) . . . . ?
N3A C14A C15A C26A -167.7(12) . . . . ?
C13A C14A C15A C16A -159.5(15) . . . . ?
C13A C14A C15A C26A 13(2) . . . . ?
Ni1A N4A C16A C15A -15(2) . . . . ?
Ni1A N4A C16A C17A 177.3(10) . . . . ?
C19A N4A C16A C15A 166.1(15) . . . . ?
C19A N4A C16A C17A -1.9(17) . . . . ?
C14A C15A C16A N4A -8(2) . . . . ?
C14A C15A C16A C17A 158.0(14) . . . . ?
C26A C15A C16A N4A 178.8(12) . . . . ?
C26A C15A C16A C17A -15(2) . . . . ?
N4A C16A C17A C18A 1.8(19) . . . . ?
C15A C16A C17A C18A -166.3(16) . . . . ?
C16A C17A C18A C19A -0.9(19) . . . . ?
Ni1A N4A C19A C18A -177.9(11) . . . . ?
Ni1A N4A C19A C20A -8(2) . . . . ?
C16A N4A C19A C18A 1.3(17) . . . . ?
C16A N4A C19A C20A 171.3(14) . . . . ?
C17A C18A C19A N4A -0.2(19) . . . . ?
C17A C18A C19A C20A -170.3(15) . . . . ?
N1A C1A C20A C19A 1(2) . . . . ?
N1A C1A C20A C43A 176.6(12) . . . . ?
C2A C1A C20A C19A -168.5(14) . . . . ?
C2A C1A C20A C43A 7(2) . . . . ?
N4A C19A C20A C1A -5(2) . . . . ?
N4A C19A C20A C43A 179.8(13) . . . . ?
C18A C19A C20A C1A 163.8(15) . . . . ?
C18A C19A C20A C43A -12(2) . . . . ?
C14A C15A C26A S1A 44.9(16) . . . . ?
C14A C15A C26A S2A -81.4(14) . . . . ?
C16A C15A C26A S1A -142.1(12) . . . . ?
C16A C15A C26A S2A 91.5(14) . . . . ?
S1A C27A C28A S2A -12(2) . . . . ?
C9A C10A C29A C30A -67.7(18) . . . . ?
C9A C10A C29A C34A 111.0(15) . . . . ?
C11A C10A C29A C30A 122.9(14) . . . . ?
C11A C10A C29A C34A -58.4(19) . . . . ?
C10A C29A C30A C31A 178.7(12) . . . . ?
C34A C29A C30A C31A 0(2) . . . . ?
C29A C30A C31A C32A 0(2) . . . . ?
C29A C30A C31A C35A 179.9(12) . . . . ?
C30A C31A C32A C33A 2(2) . . . . ?
C35A C31A C32A C33A -177.8(13) . . . . ?
C31A C32A C33A C34A -4(2) . . . . ?
C31A C32A C33A C39A 177.7(13) . . . . ?
C32A C33A C34A C29A 4(2) . . . . ?
C39A C33A C34A C29A -177.8(13) . . . . ?
C10A C29A C34A C33A 179.4(13) . . . . ?
C30A C29A C34A C33A -2(2) . . . . ?
C30A C31A C35A C36A 36.4(19) . . . . ?
C30A C31A C35A C37A 163.0(17) . . . . ?
C30A C31A C35A C38A -79.1(18) . . . . ?
C32A C31A C35A C36A -143.6(16) . . . . ?
C32A C31A C35A C37A -17(2) . . . . ?
C32A C31A C35A C38A 100.9(19) . . . . ?
C32A C33A C39A C40A 120.6(16) . . . . ?
C32A C33A C39A C41A -5(2) . . . . ?
C32A C33A C39A C42A -120.0(16) . . . . ?
C34A C33A C39A C40A -57.7(18) . . . . ?
C34A C33A C39A C41A 177.0(14) . . . . ?
C34A C33A C39A C42A 61.7(18) . . . . ?
C1A C20A C43A C44A 117.3(15) . . . . ?
C1A C20A C43A C48A -59.4(19) . . . . ?
C19A C20A C43A C44A -67.1(19) . . . . ?
C19A C20A C43A C48A 116.2(15) . . . . ?
C20A C43A C44A C45A -176.6(14) . . . . ?
C48A C43A C44A C45A 0(2) . . . . ?
C43A C44A C45A C46A 1(2) . . . . ?
C43A C44A C45A C49A 178.4(14) . . . . ?
C44A C45A C46A C47A 0(2) . . . . ?
C49A C45A C46A C47A -177.5(13) . . . . ?
C45A C46A C47A C48A -2(2) . . . . ?
C45A C46A C47A C53A -178.9(13) . . . . ?
C20A C43A C48A C47A 174.9(13) . . . . ?
C44A C43A C48A C47A -2(2) . . . . ?
C46A C47A C48A C43A 3(2) . . . . ?
C53A C47A C48A C43A 179.8(12) . . . . ?
C44A C45A C49A C50A 13(2) . . . . ?
C44A C45A C49A C51A 128.3(17) . . . . ?
C44A C45A C49A C52A -114.7(18) . . . . ?
C46A C45A C49A C50A -169.5(17) . . . . ?
C46A C45A C49A C51A -54.1(19) . . . . ?
C46A C45A C49A C52A 63.0(19) . . . . ?
C46A C47A C53A C54A 111.2(15) . . . . ?
C46A C47A C53A C55A -10.0(19) . . . . ?
C46A C47A C53A C56A -128.3(15) . . . . ?
C48A C47A C53A C54A -65.8(16) . . . . ?
C48A C47A C53A C55A 173.0(13) . . . . ?
C48A C47A C53A C56A 54.7(17) . . . . ?
C28A C27A S1A C26A 35.4(17) . . . . ?
C15A C26A S1A C27A -175.1(12) . . . . ?
S2A C26A S1A C27A -45.6(9) . . . . ?
C27A C28A S2A C26A -17.2(18) . . . . ?
C15A C26A S2A C28A 172.5(11) . . . . ?
S1A C26A S2A C28A 40.2(10) . . . . ?
Ni1B N1B C1B C2B 174.2(11) . . . . ?
Ni1B N1B C1B C20B -14(2) . . . . ?
C4B N1B C1B C2B -0.6(16) . . . . ?
C4B N1B C1B C20B 171.5(13) . . . . ?
N1B C1B C2B C3B 2.5(18) . . . . ?
C20B C1B C2B C3B -169.2(15) . . . . ?
C1B C2B C3B C4B -3.2(18) . . . . ?
Ni1B N1B C4B C3B -176.2(11) . . . . ?
Ni1B N1B C4B C5B 5(2) . . . . ?
C1B N1B C4B C3B -1.4(16) . . . . ?
C1B N1B C4B C5B 179.8(13) . . . . ?
C2B C3B C4B N1B 3.0(19) . . . . ?
C2B C3B C4B C5B -178.2(14) . . . . ?
N1B C4B C5B C6B -18(2) . . . . ?
N1B C4B C5B C21B 168.5(14) . . . . ?
C3B C4B C5B C6B 163.1(14) . . . . ?
C3B C4B C5B C21B -10(2) . . . . ?
Ni1B N2B C6B C5B 18(2) . . . . ?
Ni1B N2B C6B C7B -171.2(10) . . . . ?
C9B N2B C6B C5B -168.7(14) . . . . ?
C9B N2B C6B C7B 2.3(16) . . . . ?
C4B C5B C6B N2B 7(2) . . . . ?
C4B C5B C6B C7B -163.2(13) . . . . ?
C21B C5B C6B N2B 180.0(13) . . . . ?
C21B C5B C6B C7B 10(2) . . . . ?
N2B C6B C7B C8B -3.2(18) . . . . ?
C5B C6B C7B C8B 168.0(14) . . . . ?
C6B C7B C8B C9B 2.7(18) . . . . ?
Ni1B N2B C9B C8B 172.9(10) . . . . ?
Ni1B N2B C9B C10B 2(2) . . . . ?
C6B N2B C9B C8B -0.5(16) . . . . ?
C6B N2B C9B C10B -171.5(14) . . . . ?
C7B C8B C9B N2B -1.5(18) . . . . ?
C7B C8B C9B C10B 169.7(15) . . . . ?
N2B C9B C10B C11B 7(2) . . . . ?
N2B C9B C10B C29B -174.1(13) . . . . ?
C8B C9B C10B C11B -162.7(14) . . . . ?
C8B C9B C10B C29B 16(2) . . . . ?
C9B C10B C11B N3B 2(2) . . . . ?
C9B C10B C11B C12B 167.7(14) . . . . ?
C29B C10B C11B N3B -176.8(12) . . . . ?
C29B C10B C11B C12B -11(2) . . . . ?
Ni1B N3B C11B C10B -19(2) . . . . ?
Ni1B N3B C11B C12B 172.8(10) . . . . ?
C14B N3B C11B C10B 162.9(13) . . . . ?
C14B N3B C11B C12B -4.8(16) . . . . ?
N3B C11B C12B C13B 4.5(17) . . . . ?
C10B C11B C12B C13B -162.9(14) . . . . ?
C11B C12B C13B C14B -2.3(17) . . . . ?
Ni1B N3B C14B C13B -174.2(10) . . . . ?
Ni1B N3B C14B C15B -2(2) . . . . ?
C11B N3B C14B C13B 3.3(15) . . . . ?
C11B N3B C14B C15B 175.4(13) . . . . ?
C12B C13B C14B N3B -0.6(17) . . . . ?
C12B C13B C14B C15B -172.7(14) . . . . ?
N3B C14B C15B C16B -18(2) . . . . ?
N3B C14B C15B C26B 170.1(13) . . . . ?
C13B C14B C15B C16B 153.0(14) . . . . ?
C13B C14B C15B C26B -19(2) . . . . ?
Ni1B N4B C16B C15B 9(2) . . . . ?
Ni1B N4B C16B C17B -172.0(10) . . . . ?
C19B N4B C16B C15B -174.6(14) . . . . ?
C19B N4B C16B C17B 4.3(17) . . . . ?
C14B C15B C16B N4B 14(2) . . . . ?
C14B C15B C16B C17B -164.4(14) . . . . ?
C26B C15B C16B N4B -173.1(12) . . . . ?
C26B C15B C16B C17B 8(2) . . . . ?
N4B C16B C17B C18B -7.8(18) . . . . ?
C15B C16B C17B C18B 171.1(15) . . . . ?
C16B C17B C18B C19B 7.9(19) . . . . ?
Ni1B N4B C19B C18B 176.9(11) . . . . ?
Ni1B N4B C19B C20B 3(2) . . . . ?
C16B N4B C19B C18B 0.6(17) . . . . ?
C16B N4B C19B C20B -173.1(15) . . . . ?
C17B C18B C19B N4B -5.5(19) . . . . ?
C17B C18B C19B C20B 168.3(16) . . . . ?
N1B C1B C20B C19B -5(2) . . . . ?
N1B C1B C20B C43B 179.9(12) . . . . ?
C2B C1B C20B C19B 166.2(15) . . . . ?
C2B C1B C20B C43B -9(2) . . . . ?
N4B C19B C20B C1B 10(3) . . . . ?
N4B C19B C20B C43B -174.4(14) . . . . ?
C18B C19B C20B C1B -162.8(15) . . . . ?
C18B C19B C20B C43B 13(2) . . . . ?
C14B C15B C26B S1B -42.3(17) . . . . ?
C14B C15B C26B S2B 81.4(15) . . . . ?
C16B C15B C26B S1B 145.3(11) . . . . ?
C16B C15B C26B S2B -90.9(13) . . . . ?
S1B C27B C28B S2B 21.9(18) . . . . ?
C9B C10B C29B C30B 61.4(19) . . . . ?
C9B C10B C29B C34B -111.9(15) . . . . ?
C11B C10B C29B C30B -119.7(16) . . . . ?
C11B C10B C29B C34B 67.0(18) . . . . ?
C10B C29B C30B C31B -177.5(15) . . . . ?
C34B C29B C30B C31B -4(2) . . . . ?
C29B C30B C31B C32B 3(3) . . . . ?
C29B C30B C31B C35B 179.2(16) . . . . ?
C30B C31B C32B C33B -1(3) . . . . ?
C35B C31B C32B C33B -177.1(17) . . . . ?
C31B C32B C33B C34B 0(3) . . . . ?
C31B C32B C33B C39B 178.0(16) . . . . ?
C32B C33B C34B C29B -2(2) . . . . ?
C39B C33B C34B C29B -179.6(12) . . . . ?
C10B C29B C34B C33B 177.3(12) . . . . ?
C30B C29B C34B C33B 4(2) . . . . ?
C30B C31B C35B C36B -21(3) . . . . ?
C30B C31B C35B C37B -139(2) . . . . ?
C30B C31B C35B C38B 108(2) . . . . ?
C32B C31B C35B C36B 155(2) . . . . ?
C32B C31B C35B C37B 37(3) . . . . ?
C32B C31B C35B C38B -76(3) . . . . ?
C32B C33B C39B C40B -116.8(17) . . . . ?
C32B C33B C39B C41B 6(2) . . . . ?
C32B C33B C39B C42B 122.6(16) . . . . ?
C34B C33B C39B C40B 61.0(18) . . . . ?
C34B C33B C39B C41B -176.3(14) . . . . ?
C34B C33B C39B C42B -59.6(17) . . . . ?
C1B C20B C43B C44B -117.7(15) . . . . ?
C1B C20B C43B C48B 59.3(19) . . . . ?
C19B C20B C43B C44B 66.4(19) . . . . ?
C19B C20B C43B C48B -116.6(16) . . . . ?
C20B C43B C44B C45B -179.6(13) . . . . ?
C48B C43B C44B C45B 3(2) . . . . ?
C43B C44B C45B C46B -6(2) . . . . ?
C43B C44B C45B C49B 179.5(13) . . . . ?
C44B C45B C46B C47B 6(2) . . . . ?
C49B C45B C46B C47B -179.0(13) . . . . ?
C45B C46B C47B C48B -4(2) . . . . ?
C45B C46B C47B C53B 179.5(13) . . . . ?
C20B C43B C48B C47B -177.8(13) . . . . ?
C44B C43B C48B C47B -1(2) . . . . ?
C46B C47B C48B C43B 1(2) . . . . ?
C53B C47B C48B C43B 177.7(13) . . . . ?
C44B C45B C49B C50B -20(2) . . . . ?
C44B C45B C49B C51B -138.8(17) . . . . ?
C44B C45B C49B C52B 105.0(19) . . . . ?
C46B C45B C49B C50B 166.1(16) . . . . ?
C46B C45B C49B C51B 46.8(19) . . . . ?
C46B C45B C49B C52B -69.3(19) . . . . ?
C46B C47B C53B C54B -106.0(17) . . . . ?
C46B C47B C53B C55B 9(2) . . . . ?
C46B C47B C53B C56B 128.3(16) . . . . ?
C48B C47B C53B C54B 77.4(18) . . . . ?
C48B C47B C53B C55B -168.0(14) . . . . ?
C48B C47B C53B C56B -48.3(19) . . . . ?
C15B C26B S1B C27B 174.8(11) . . . . ?
S2B C26B S1B C27B 46.9(8) . . . . ?
C28B C27B S1B C26B -42.5(14) . . . . ?
C27B C28B S2B C26B 10.1(15) . . . . ?
C15B C26B S2B C28B -167.4(10) . . . . ?
S1B C26B S2B C28B -37.9(9) . . . . ?
Ni1C N1C C1C C2C -171.4(11) . . . . ?
Ni1C N1C C1C C20C 13(2) . . . . ?
C4C N1C C1C C2C 5.0(17) . . . . ?
C4C N1C C1C C20C -170.8(14) . . . . ?
N1C C1C C2C C3C -6.9(19) . . . . ?
C20C C1C C2C C3C 168.8(15) . . . . ?
C1C C2C C3C C4C 5.8(19) . . . . ?
Ni1C N1C C4C C3C 174.8(11) . . . . ?
Ni1C N1C C4C C5C 2(2) . . . . ?
C1C N1C C4C C3C -1.5(17) . . . . ?
C1C N1C C4C C5C -174.4(14) . . . . ?
C2C C3C C4C N1C -2.8(19) . . . . ?
C2C C3C C4C C5C 170.1(15) . . . . ?
N1C C4C C5C C6C 11(2) . . . . ?
N1C C4C C5C C21C -175.0(14) . . . . ?
C3C C4C C5C C6C -160.6(15) . . . . ?
C3C C4C C5C C21C 13(2) . . . . ?
Ni1C N2C C6C C5C -16(2) . . . . ?
Ni1C N2C C6C C7C 174.7(10) . . . . ?
C9C N2C C6C C5C 167.5(15) . . . . ?
C9C N2C C6C C7C -1.4(17) . . . . ?
C4C C5C C6C N2C -4(2) . . . . ?
C4C C5C C6C C7C 164.0(14) . . . . ?
C21C C5C C6C N2C -177.3(14) . . . . ?
C21C C5C C6C C7C -10(2) . . . . ?
N2C C6C C7C C8C 3.0(19) . . . . ?
C5C C6C C7C C8C -166.2(15) . . . . ?
C6C C7C C8C C9C -3.3(19) . . . . ?
Ni1C N2C C9C C8C -176.7(11) . . . . ?
Ni1C N2C C9C C10C -3(2) . . . . ?
C6C N2C C9C C8C -0.7(17) . . . . ?
C6C N2C C9C C10C 173.3(14) . . . . ?
C7C C8C C9C N2C 2.6(19) . . . . ?
C7C C8C C9C C10C -171.5(15) . . . . ?
N2C C9C C10C C11C -9(2) . . . . ?
N2C C9C C10C C29C 175.8(13) . . . . ?
C8C C9C C10C C11C 163.9(15) . . . . ?
C8C C9C C10C C29C -11(2) . . . . ?
Ni1C N3C C11C C10C 20(2) . . . . ?
Ni1C N3C C11C C12C -172.7(10) . . . . ?
C14C N3C C11C C10C -169.2(14) . . . . ?
C14C N3C C11C C12C -1.8(16) . . . . ?
C9C C10C C11C N3C 0(2) . . . . ?
C9C C10C C11C C12C -165.2(14) . . . . ?
C29C C10C C11C N3C 175.2(12) . . . . ?
C29C C10C C11C C12C 10(2) . . . . ?
N3C C11C C12C C13C -1.5(19) . . . . ?
C10C C11C C12C C13C 166.0(15) . . . . ?
C11C C12C C13C C14C 4(2) . . . . ?
Ni1C N3C C14C C13C 175.0(11) . . . . ?
Ni1C N3C C14C C15C -7(2) . . . . ?
C11C N3C C14C C13C 4.3(17) . . . . ?
C11C N3C C14C C15C -177.8(15) . . . . ?
C12C C13C C14C N3C -5(2) . . . . ?
C12C C13C C14C C15C 176.7(16) . . . . ?
N3C C14C C15C C16C 21(2) . . . . ?
N3C C14C C15C C26C -164.0(14) . . . . ?
C13C C14C C15C C16C -161.6(16) . . . . ?
C13C C14C C15C C26C 14(3) . . . . ?
C14C C15C C16C N4C -9(3) . . . . ?
C14C C15C C16C C17C 156.1(15) . . . . ?
C26C C15C C16C N4C 175.6(13) . . . . ?
C26C C15C C16C C17C -19(2) . . . . ?
Ni1C N4C C16C C15C -16(2) . . . . ?
Ni1C N4C C16C C17C 177.0(11) . . . . ?
C19C N4C C16C C15C 169.5(15) . . . . ?
C19C N4C C16C C17C 2.9(17) . . . . ?
N4C C16C C17C C18C -3(2) . . . . ?
C15C C16C C17C C18C -169.8(16) . . . . ?
C16C C17C C18C C19C 2(2) . . . . ?
Ni1C N4C C19C C18C -176.0(11) . . . . ?
Ni1C N4C C19C C20C 0(2) . . . . ?
C16C N4C C19C C18C -1.9(18) . . . . ?
C16C N4C C19C C20C 174.3(14) . . . . ?
C17C C18C C19C N4C 0(2) . . . . ?
C17C C18C C19C C20C -175.9(16) . . . . ?
N1C C1C C20C C19C 8(2) . . . . ?
N1C C1C C20C C43C -179.6(13) . . . . ?
C2C C1C C20C C19C -166.9(16) . . . . ?
C2C C1C C20C C43C 5(2) . . . . ?
N4C C19C C20C C1C -15(2) . . . . ?
N4C C19C C20C C43C 172.8(13) . . . . ?
C18C C19C C20C C1C 160.7(16) . . . . ?
C18C C19C C20C C43C -12(2) . . . . ?
C14C C15C C26C S1C 42.1(19) . . . . ?
C14C C15C C26C S2C -82.4(16) . . . . ?
C16C C15C C26C S1C -142.6(13) . . . . ?
C16C C15C C26C S2C 92.9(15) . . . . ?
S1C C27C C28C S2C -23(2) . . . . ?
C9C C10C C29C C30C -68(2) . . . . ?
C9C C10C C29C C34C 112.1(16) . . . . ?
C11C C10C C29C C30C 116.9(17) . . . . ?
C11C C10C C29C C34C -63(2) . . . . ?
C10C C29C C30C C31C 177.5(15) . . . . ?
C34C C29C C30C C31C -3(3) . . . . ?
C29C C30C C31C C32C 3(3) . . . . ?
C29C C30C C31C C35C 178.5(16) . . . . ?
C30C C31C C32C C33C -2(3) . . . . ?
C35C C31C C32C C33C -177.8(17) . . . . ?
C31C C32C C33C C34C 2(3) . . . . ?
C31C C32C C33C C39C -177.9(16) . . . . ?
C10C C29C C34C C33C -178.1(14) . . . . ?
C30C C29C C34C C33C 2(2) . . . . ?
C32C C33C C34C C29C -2(2) . . . . ?
C39C C33C C34C C29C 177.9(14) . . . . ?
C30C C31C C35C C36C 54(3) . . . . ?
C30C C31C C35C C37C -167(2) . . . . ?
C30C C31C C35C C38C -59(2) . . . . ?
C32C C31C C35C C36C -130(2) . . . . ?
C32C C31C C35C C37C 8(3) . . . . ?
C32C C31C C35C C38C 116(2) . . . . ?
C32C C33C C39C C40C 112.5(17) . . . . ?
C32C C33C C39C C41C -11(2) . . . . ?
C32C C33C C39C C42C -129.0(17) . . . . ?
C34C C33C C39C C40C -67.0(18) . . . . ?
C34C C33C C39C C41C 169.4(15) . . . . ?
C34C C33C C39C C42C 51.5(19) . . . . ?
C1C C20C C43C C44C 123.9(15) . . . . ?
C1C C20C C43C C48C -57(2) . . . . ?
C19C C20C C43C C44C -63.6(19) . . . . ?
C19C C20C C43C C48C 115.2(16) . . . . ?
C20C C43C C44C C45C -177.4(14) . . . . ?
C48C C43C C44C C45C 4(2) . . . . ?
C43C C44C C45C C46C -2(2) . . . . ?
C43C C44C C45C C49C 178.6(14) . . . . ?
C44C C45C C46C C47C 1(2) . . . . ?
C49C C45C C46C C47C -179.4(14) . . . . ?
C45C C46C C47C C48C -2(2) . . . . ?
C45C C46C C47C C53C -179.6(14) . . . . ?
C20C C43C C48C C47C 176.1(13) . . . . ?
C44C C43C C48C C47C -5(2) . . . . ?
C46C C47C C48C C43C 4(2) . . . . ?
C53C C47C C48C C43C -178.1(13) . . . . ?
C44C C45C C49C C50C 14(2) . . . . ?
C44C C45C C49C C51C 132.8(17) . . . . ?
C44C C45C C49C C52C -108.8(19) . . . . ?
C46C C45C C49C C50C -166.2(16) . . . . ?
C46C C45C C49C C51C -47(2) . . . . ?
C46C C45C C49C C52C 72(2) . . . . ?
C46C C47C C53C C54C 107.3(17) . . . . ?
C46C C47C C53C C55C -12(2) . . . . ?
C46C C47C C53C C56C -133.3(17) . . . . ?
C48C C47C C53C C54C -70.1(18) . . . . ?
C48C C47C C53C C55C 170.9(14) . . . . ?
C48C C47C C53C C56C 49.2(19) . . . . ?
C28C C27C S1C C26C 41.8(16) . . . . ?
C15C C26C S1C C27C -172.5(12) . . . . ?
S2C C26C S1C C27C -45.6(9) . . . . ?
C27C C28C S2C C26C -8.0(16) . . . . ?
C15C C26C S2C C28C 165.6(11) . . . . ?
S1C C26C S2C C28C 35.4(10) . . . . ?
Ni1D N1D C1D C2D 170.4(11) . . . . ?
Ni1D N1D C1D C20D -20(2) . . . . ?
C4D N1D C1D C2D 0.3(17) . . . . ?
C4D N1D C1D C20D 169.4(14) . . . . ?
N1D C1D C2D C3D 3.6(19) . . . . ?
C20D C1D C2D C3D -165.0(16) . . . . ?
C1D C2D C3D C4D -6(2) . . . . ?
Ni1D N1D C4D C3D -174.1(11) . . . . ?
Ni1D N1D C4D C5D 4(2) . . . . ?
C1D N1D C4D C3D -3.9(17) . . . . ?
C1D N1D C4D C5D 174.0(15) . . . . ?
C2D C3D C4D N1D 6(2) . . . . ?
C2D C3D C4D C5D -171.7(16) . . . . ?
N1D C4D C5D C6D -17(3) . . . . ?
N1D C4D C5D C21D 171.5(14) . . . . ?
C3D C4D C5D C6D 160.6(17) . . . . ?
C3D C4D C5D C21D -11(3) . . . . ?
Ni1D N2D C6D C5D 12(2) . . . . ?
Ni1D N2D C6D C7D -174.9(12) . . . . ?
C9D N2D C6D C5D -169.8(16) . . . . ?
C9D N2D C6D C7D 2.9(19) . . . . ?
C4D C5D C6D N2D 9(3) . . . . ?
C4D C5D C6D C7D -163.2(16) . . . . ?
C21D C5D C6D N2D -179.8(15) . . . . ?
C21D C5D C6D C7D 9(3) . . . . ?
N2D C6D C7D C8D -4(2) . . . . ?
C5D C6D C7D C8D 168.7(17) . . . . ?
C6D C7D C8D C9D 3.0(19) . . . . ?
Ni1D N2D C9D C8D 176.8(11) . . . . ?
Ni1D N2D C9D C10D 4(2) . . . . ?
C6D N2D C9D C8D -1.0(18) . . . . ?
C6D N2D C9D C10D -174.0(15) . . . . ?
C7D C8D C9D N2D -1(2) . . . . ?
C7D C8D C9D C10D 171.9(15) . . . . ?
N2D C9D C10D C11D 8(2) . . . . ?
N2D C9D C10D C29D -173.6(14) . . . . ?
C8D C9D C10D C11D -164.1(14) . . . . ?
C8D C9D C10D C29D 14(2) . . . . ?
C9D C10D C11D N3D -1(2) . . . . ?
C9D C10D C11D C12D 169.1(15) . . . . ?
C29D C10D C11D N3D -179.5(12) . . . . ?
C29D C10D C11D C12D -9(2) . . . . ?
Ni1D N3D C11D C10D -17(2) . . . . ?
Ni1D N3D C11D C12D 171.6(10) . . . . ?
C14D N3D C11D C10D 167.1(13) . . . . ?
C14D N3D C11D C12D -4.7(16) . . . . ?
N3D C11D C12D C13D 5.0(17) . . . . ?
C10D C11D C12D C13D -166.7(14) . . . . ?
C11D C12D C13D C14D -3.3(18) . . . . ?
Ni1D N3D C14D C13D -173.5(10) . . . . ?
Ni1D N3D C14D C15D -1(2) . . . . ?
C11D N3D C14D C13D 2.7(16) . . . . ?
C11D N3D C14D C15D 174.8(14) . . . . ?
C12D C13D C14D N3D 0.4(18) . . . . ?
C12D C13D C14D C15D -171.9(14) . . . . ?
N3D C14D C15D C16D -16(2) . . . . ?
N3D C14D C15D C26D 173.0(13) . . . . ?
C13D C14D C15D C16D 154.7(14) . . . . ?
C13D C14D C15D C26D -16(2) . . . . ?
Ni1D N4D C16D C15D 7(2) . . . . ?
Ni1D N4D C16D C17D -176.4(11) . . . . ?
C19D N4D C16D C15D -174.1(15) . . . . ?
C19D N4D C16D C17D 2.7(17) . . . . ?
C14D C15D C16D N4D 14(2) . . . . ?
C14D C15D C16D C17D -162.5(15) . . . . ?
C26D C15D C16D N4D -175.3(13) . . . . ?
C26D C15D C16D C17D 8(2) . . . . ?
N4D C16D C17D C18D -5(2) . . . . ?
C15D C16D C17D C18D 171.7(16) . . . . ?
C16D C17D C18D C19D 5(2) . . . . ?
Ni1D N4D C19D C18D 179.8(10) . . . . ?
Ni1D N4D C19D C20D 3(2) . . . . ?
C16D N4D C19D C18D 0.7(17) . . . . ?
C16D N4D C19D C20D -176.2(15) . . . . ?
C17D C18D C19D N4D -3.9(19) . . . . ?
C17D C18D C19D C20D 173.1(16) . . . . ?
N1D C1D C20D C19D 0(2) . . . . ?
N1D C1D C20D C43D -177.3(13) . . . . ?
C2D C1D C20D C19D 167.3(15) . . . . ?
C2D C1D C20D C43D -10(2) . . . . ?
N4D C19D C20D C1D 9(2) . . . . ?
N4D C19D C20D C43D -173.9(13) . . . . ?
C18D C19D C20D C1D -167.9(15) . . . . ?
C18D C19D C20D C43D 10(2) . . . . ?
C14D C15D C26D S1D -41.4(17) . . . . ?
C14D C15D C26D S2D 84.7(15) . . . . ?
C16D C15D C26D S1D 148.0(12) . . . . ?
C16D C15D C26D S2D -85.9(15) . . . . ?
S1D C27D C28D S2D 29.5(19) . . . . ?
C9D C10D C29D C30D 59(2) . . . . ?
C9D C10D C29D C34D -117.1(16) . . . . ?
C11D C10D C29D C30D -122.9(15) . . . . ?
C11D C10D C29D C34D 61(2) . . . . ?
C10D C29D C30D C31D -179.8(14) . . . . ?
C34D C29D C30D C31D -4(2) . . . . ?
C29D C30D C31D C32D 2(2) . . . . ?
C29D C30D C31D C35D 179.5(15) . . . . ?
C30D C31D C32D C33D -1(2) . . . . ?
C35D C31D C32D C33D -179.1(14) . . . . ?
C31D C32D C33D C34D 3(2) . . . . ?
C31D C32D C33D C39D 177.5(14) . . . . ?
C32D C33D C34D C29D -5(2) . . . . ?
C39D C33D C34D C29D -179.4(14) . . . . ?
C10D C29D C34D C33D -179.0(14) . . . . ?
C30D C29D C34D C33D 5(2) . . . . ?
C30D C31D C35D C36D -10(2) . . . . ?
C30D C31D C35D C37D -134.3(19) . . . . ?
C30D C31D C35D C38D 114(2) . . . . ?
C32D C31D C35D C36D 167.8(17) . . . . ?
C32D C31D C35D C37D 43(2) . . . . ?
C32D C31D C35D C38D -68(2) . . . . ?
C32D C33D C39D C40D -108.5(17) . . . . ?
C32D C33D C39D C41D 13(2) . . . . ?
C32D C33D C39D C42D 131.0(16) . . . . ?
C34D C33D C39D C40D 66.2(19) . . . . ?
C34D C33D C39D C41D -172.2(14) . . . . ?
C34D C33D C39D C42D -54.2(19) . . . . ?
C1D C20D C43D C44D -119.1(16) . . . . ?
C1D C20D C43D C48D 62(2) . . . . ?
C19D C20D C43D C44D 63(2) . . . . ?
C19D C20D C43D C48D -115.6(16) . . . . ?
C20D C43D C44D C45D -178.7(15) . . . . ?
C48D C43D C44D C45D 0(2) . . . . ?
C43D C44D C45D C46D -2(3) . . . . ?
C43D C44D C45D C49D 180.0(15) . . . . ?
C44D C45D C46D C47D 1(3) . . . . ?
C49D C45D C46D C47D 180.0(15) . . . . ?
C45D C46D C47D C48D 0(2) . . . . ?
C45D C46D C47D C53D 179.8(14) . . . . ?
C20D C43D C48D C47D -179.6(13) . . . . ?
C44D C43D C48D C47D 2(2) . . . . ?
C46D C47D C48D C43D -2(2) . . . . ?
C53D C47D C48D C43D 178.7(13) . . . . ?
C44D C45D C49D C50D -15(2) . . . . ?
C44D C45D C49D C51D -135.5(19) . . . . ?
C44D C45D C49D C52D 108(2) . . . . ?
C46D C45D C49D C50D 166.6(18) . . . . ?
C46D C45D C49D C51D 46(2) . . . . ?
C46D C45D C49D C52D -71(2) . . . . ?
C46D C47D C53D C54D -108.4(16) . . . . ?
C46D C47D C53D C55D 12(2) . . . . ?
C46D C47D C53D C56D 131.5(16) . . . . ?
C48D C47D C53D C54D 71.3(17) . . . . ?
C48D C47D C53D C55D -168.0(13) . . . . ?
C48D C47D C53D C56D -48.9(18) . . . . ?
C15D C26D S1D C27D 175.3(12) . . . . ?
S2D C26D S1D C27D 45.8(9) . . . . ?
C28D C27D S1D C26D -46.4(15) . . . . ?
C27D C28D S2D C26D 2.7(16) . . . . ?
C15D C26D S2D C28D -164.8(11) . . . . ?
S1D C26D S2D C28D -33.1(10) . . . . ?
Cl1 C1S C2S Cl2 -166(4) . . . . ?
Cl3 C3S C4S Cl4 -179(3) . . . . ?
Cl5 C5S C6S Cl6 -169(3) . . . . ?
Cl7 C7S C8S Cl8 167(2) . . . . ?

_refine_diff_density_max         5.898
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.274

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane and methanol'
####################################################################### 
# 
# 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_oxdp25_NiZn14
_database_code_depnum_ccdc_archive 'CCDC 1822194'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C103 H109 N9 Ni O S2 Zn'
_chemical_formula_sum            'C103 H109 N9 Ni O S2 Zn'
_chemical_formula_weight         1677.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1190 0.1180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3580 1.0750 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3240 1.4030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.218(5)
_cell_length_b                   20.122(6)
_cell_length_c                   21.975(7)
_cell_angle_alpha                69.445(3)
_cell_angle_beta                 72.044(3)
_cell_angle_gamma                82.393(3)
_cell_volume                     5598(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8721
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      22.52

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.435
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6932
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27929
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.664
_diffrn_reflns_theta_max         22.810
_diffrn_reflns_theta_full        22.810
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             15633
_reflns_number_gt                8508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_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.,SQUEEZE,Disorder of some t-butyl groups and part of one porphyrin group
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1697P)²+5.5315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15633
_refine_ls_number_parameters     1348
_refine_ls_number_restraints     4477
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.3328
_refine_ls_wR_factor_gt          0.2780
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0323(4) 0.57847(12) 0.22507(16) 0.1466(18) Uani 0.626(6) 1 d D U P A 1
N1A N 1.0776(13) 0.6575(5) 0.1419(5) 0.134(4) Uani 0.626(6) 1 d D U P A 1
N2A N 1.1274(14) 0.5171(6) 0.1862(5) 0.148(5) Uani 0.626(6) 1 d D U P A 1
N3 N 0.9782(5) 0.4990(3) 0.3057(3) 0.0891(17) Uani 1 1 d D U . . .
N4 N 0.9274(5) 0.6395(3) 0.2625(3) 0.0860(17) Uani 1 1 d D U . . .
C1A C 1.0524(14) 0.7277(5) 0.1324(6) 0.125(4) Uani 0.626(6) 1 d D U P A 1
C2A C 1.1116(14) 0.7701(7) 0.0659(6) 0.136(4) Uani 0.626(6) 1 d D U P A 1
H2A H 1.114599 0.820457 0.048603 0.164 Uiso 0.626(6) 1 calc R U P A 1
C3A C 1.1601(16) 0.7258(7) 0.0346(7) 0.145(4) Uani 0.626(6) 1 d D U P A 1
H3A H 1.201958 0.738945 -0.010582 0.174 Uiso 0.626(6) 1 calc R U P A 1
C4A C 1.1395(16) 0.6537(7) 0.0797(7) 0.146(4) Uani 0.626(6) 1 d D U P A 1
C5A C 1.1831(17) 0.5917(7) 0.0653(7) 0.155(3) Uani 0.626(6) 1 d D U P A 1
C6A C 1.1876(16) 0.5293(7) 0.1207(7) 0.153(4) Uani 0.626(6) 1 d D U P A 1
C7A C 1.2389(15) 0.4695(7) 0.1095(8) 0.151(4) Uani 0.626(6) 1 d D U P A 1
H7A H 1.271213 0.463134 0.067018 0.182 Uiso 0.626(6) 1 calc R U P A 1
C8A C 1.2329(14) 0.4179(7) 0.1770(7) 0.145(4) Uani 0.626(6) 1 d D U P A 1
H8A H 1.272394 0.376247 0.189539 0.174 Uiso 0.626(6) 1 calc R U P A 1
C9A C 1.1520(17) 0.4466(7) 0.2192(6) 0.129(4) Uani 0.626(6) 1 d D U P A 1
C10 C 1.1049(8) 0.4101(4) 0.2826(5) 0.107(2) Uani 1 1 d D U . . .
C11 C 1.0266(7) 0.4329(4) 0.3235(4) 0.0903(19) Uani 1 1 d D U . . .
C12 C 0.9711(6) 0.3899(4) 0.3877(4) 0.0880(19) Uani 1 1 d . U . . .
H12 H 0.987736 0.342464 0.411309 0.106 Uiso 1 1 calc R U . . .
C13 C 0.8903(6) 0.4280(3) 0.4098(4) 0.0819(18) Uani 1 1 d . U . . .
H13 H 0.839427 0.412369 0.451159 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8960(6) 0.4963(3) 0.3589(4) 0.0761(17) Uani 1 1 d D U . . .
C15 C 0.8310(6) 0.5524(3) 0.3662(3) 0.0734(16) Uani 1 1 d . U . . .
C16 C 0.8499(6) 0.6208(3) 0.3216(3) 0.0740(16) Uani 1 1 d D U . . .
C17 C 0.7950(6) 0.6823(3) 0.3331(4) 0.0799(18) Uani 1 1 d . U . . .
H17 H 0.738968 0.683401 0.369953 0.096 Uiso 1 1 calc R U . . .
C18 C 0.8391(6) 0.7383(3) 0.2808(4) 0.0831(18) Uani 1 1 d . U . . .
H18 H 0.819030 0.786679 0.274116 0.100 Uiso 1 1 calc R U . . .
C19 C 0.9194(7) 0.7134(3) 0.2379(4) 0.0849(19) Uani 1 1 d D U . . .
C20 C 0.9770(8) 0.7549(4) 0.1758(4) 0.102(2) Uani 1 1 d D U . . .
Zn Zn 0.39565(6) 0.49421(4) 0.67419(4) 0.0729(3) Uani 1 1 d . . . . .
N5 N 0.5029(4) 0.4289(2) 0.6361(3) 0.0609(12) Uani 1 1 d . U . . .
N6 N 0.3301(5) 0.4063(3) 0.7510(3) 0.0781(15) Uani 1 1 d . U . . .
N7 N 0.2688(5) 0.5531(3) 0.7015(3) 0.0808(15) Uani 1 1 d . U . . .
N8 N 0.4413(4) 0.5728(2) 0.5832(3) 0.0624(13) Uani 1 1 d . U . . .
C21 C 0.5829(5) 0.4493(3) 0.5815(3) 0.0607(14) Uani 1 1 d . U . . .
C22 C 0.6539(5) 0.3913(3) 0.5796(3) 0.0687(15) Uani 1 1 d . U . . .
H22 H 0.716895 0.392610 0.547597 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6130(5) 0.3354(3) 0.6321(3) 0.0665(15) Uani 1 1 d . U . . .
H23 H 0.641865 0.288948 0.643815 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5186(5) 0.3572(3) 0.6676(3) 0.0614(14) Uani 1 1 d . U . . .
C25 C 0.4497(5) 0.3139(3) 0.7240(3) 0.0657(14) Uani 1 1 d . U . . .
C26 C 0.3632(6) 0.3365(4) 0.7625(4) 0.0764(16) Uani 1 1 d . U . . .
C27 C 0.2952(6) 0.2921(4) 0.8229(4) 0.093(2) Uani 1 1 d . U . . .
H27 H 0.300021 0.241861 0.841862 0.112 Uiso 1 1 calc R U . . .
C28 C 0.2252(8) 0.3342(4) 0.8469(5) 0.107(2) Uani 1 1 d . U . . .
H28 H 0.171677 0.319840 0.886881 0.128 Uiso 1 1 calc R U . . .
C29 C 0.2450(7) 0.4050(4) 0.8017(4) 0.096(2) Uani 1 1 d . U . . .
C30 C 0.1863(8) 0.4662(5) 0.8069(5) 0.111(2) Uani 1 1 d . U . . .
C31 C 0.1959(7) 0.5348(4) 0.7602(5) 0.096(2) Uani 1 1 d . U . . .
C32 C 0.1280(8) 0.5915(4) 0.7636(5) 0.108(2) Uani 1 1 d . U . . .
H32 H 0.070311 0.591524 0.799725 0.130 Uiso 1 1 calc R U . . .
C33 C 0.1603(7) 0.6462(4) 0.7056(5) 0.100(2) Uani 1 1 d . U . . .
H33 H 0.128702 0.691616 0.693412 0.120 Uiso 1 1 calc R U . . .
C34 C 0.2499(6) 0.6235(4) 0.6661(4) 0.0828(18) Uani 1 1 d . U . . .
C35 C 0.3076(6) 0.6621(3) 0.6024(4) 0.0742(15) Uani 1 1 d . U . . .
C36 C 0.3938(5) 0.6398(3) 0.5631(4) 0.0682(15) Uani 1 1 d . U . . .
C37 C 0.4511(5) 0.6808(3) 0.4985(4) 0.0716(16) Uani 1 1 d . U . . .
H37 H 0.435614 0.728009 0.473828 0.086 Uiso 1 1 calc R U . . .
C38 C 0.5319(5) 0.6414(3) 0.4775(4) 0.0700(16) Uani 1 1 d . U . . .
H38 H 0.582889 0.654971 0.435961 0.084 Uiso 1 1 calc R U . . .
C39 C 0.5232(5) 0.5745(3) 0.5319(3) 0.0623(14) Uani 1 1 d . U . . .
C40 C 0.5931(5) 0.5179(3) 0.5314(3) 0.0622(14) Uani 1 1 d . U . . .
C41 C 0.7486(6) 0.5396(3) 0.4244(4) 0.0639(15) Uani 1 1 d . U . . .
C42 C 0.6788(6) 0.5292(3) 0.4740(4) 0.0628(15) Uani 1 1 d . U . . .
C43A C 1.2455(10) 0.5952(10) -0.0044(9) 0.167(4) Uani 0.626(6) 1 d D U P A 1
H43A H 1.231904 0.643969 -0.033761 0.200 Uiso 0.626(6) 1 calc R U P A 1
C44A C 1.3235(16) 0.5281(15) -0.0931(12) 0.235(6) Uani 0.626(6) 1 d D U P A 1
H44A H 1.326151 0.479509 -0.095285 0.282 Uiso 0.626(6) 1 calc R U P A 1
H44B H 1.327593 0.562311 -0.138986 0.282 Uiso 0.626(6) 1 calc R U P A 1
C45A C 1.4009(14) 0.5365(15) -0.0727(13) 0.235(7) Uani 0.626(6) 1 d D U P A 1
H45A H 1.456114 0.558187 -0.112981 0.282 Uiso 0.626(6) 1 calc R U P A 1
H45B H 1.424258 0.489469 -0.047168 0.282 Uiso 0.626(6) 1 calc R U P A 1
S1A S 1.2170(10) 0.5414(6) -0.0388(6) 0.233(4) Uani 0.626(6) 1 d D U P A 1
S2A S 1.3686(6) 0.5880(4) -0.0239(3) 0.203(3) Uani 0.626(6) 1 d D U P A 1
C46 C 1.1492(7) 0.3369(4) 0.3133(5) 0.104(2) Uani 1 1 d D U . . .
C47 C 1.1345(6) 0.2801(4) 0.2957(5) 0.103(2) Uani 1 1 d . U . . .
H47 H 1.104199 0.287385 0.260796 0.123 Uiso 1 1 calc R U . . .
C48 C 1.1647(7) 0.2125(4) 0.3299(5) 0.105(2) Uani 1 1 d . U . . .
C49 C 1.2107(7) 0.2017(5) 0.3806(6) 0.115(2) Uani 1 1 d . U . . .
H49 H 1.231667 0.155100 0.402931 0.138 Uiso 1 1 calc R U . . .
C50 C 1.2262(7) 0.2583(6) 0.3990(6) 0.122(2) Uani 1 1 d . U . . .
C51 C 1.1950(7) 0.3248(5) 0.3646(5) 0.115(2) Uani 1 1 d . U . . .
H51 H 1.204824 0.364193 0.376131 0.138 Uiso 1 1 calc R U . . .
C52 C 1.1436(7) 0.1485(5) 0.3128(6) 0.123(3) Uani 1 1 d D U . . .
C53 C 1.0758(16) 0.0968(10) 0.3759(9) 0.141(5) Uani 0.511(9) 1 d D U P B 1
H53A H 1.105826 0.082569 0.413317 0.211 Uiso 0.511(9) 1 calc R U P B 1
H53B H 1.011315 0.120099 0.388706 0.211 Uiso 0.511(9) 1 calc R U P B 1
H53C H 1.067036 0.054613 0.365793 0.211 Uiso 0.511(9) 1 calc R U P B 1
C54 C 1.0938(19) 0.1690(10) 0.2559(11) 0.142(5) Uani 0.511(9) 1 d D U P B 1
H54A H 1.135340 0.202108 0.214861 0.213 Uiso 0.511(9) 1 calc R U P B 1
H54B H 1.084854 0.126321 0.246792 0.213 Uiso 0.511(9) 1 calc R U P B 1
H54C H 1.029133 0.191806 0.269705 0.213 Uiso 0.511(9) 1 calc R U P B 1
C55 C 1.2401(12) 0.1054(11) 0.2934(14) 0.151(6) Uani 0.511(9) 1 d D U P B 1
H55A H 1.272777 0.091950 0.329473 0.227 Uiso 0.511(9) 1 calc R U P B 1
H55B H 1.224243 0.062554 0.287489 0.227 Uiso 0.511(9) 1 calc R U P B 1
H55C H 1.284358 0.134535 0.250978 0.227 Uiso 0.511(9) 1 calc R U P B 1
C56 C 1.2696(8) 0.2473(6) 0.4573(6) 0.143(3) Uani 1 1 d D U . . .
C57 C 1.3716(9) 0.2149(8) 0.4385(7) 0.191(5) Uani 1 1 d D U . . .
H57A H 1.402717 0.206765 0.474675 0.287 Uiso 1 1 calc R U . . .
H57B H 1.366789 0.169600 0.432463 0.287 Uiso 1 1 calc R U . . .
H57C H 1.411707 0.247263 0.396168 0.287 Uiso 1 1 calc R U . . .
C58 C 1.2054(9) 0.1975(7) 0.5249(7) 0.179(5) Uani 1 1 d D U . . .
H58A H 1.139344 0.219227 0.536462 0.268 Uiso 1 1 calc R U . . .
H58B H 1.199958 0.151752 0.519954 0.268 Uiso 1 1 calc R U . . .
H58C H 1.236449 0.190157 0.560948 0.268 Uiso 1 1 calc R U . . .
C59 C 1.2736(10) 0.3164(6) 0.4704(7) 0.183(5) Uani 1 1 d D U . . .
H59A H 1.206495 0.336357 0.482439 0.275 Uiso 1 1 calc R U . . .
H59B H 1.302910 0.306782 0.507651 0.275 Uiso 1 1 calc R U . . .
H59C H 1.314050 0.350304 0.429387 0.275 Uiso 1 1 calc R U . . .
C60 C 0.9521(7) 0.8336(4) 0.1574(4) 0.0909(19) Uani 1 1 d D U . . .
C61 C 0.8990(7) 0.8641(4) 0.1108(4) 0.100(2) Uani 1 1 d . U . . .
H61 H 0.885239 0.836911 0.087075 0.120 Uiso 1 1 calc R U . . .
C62 C 0.8656(7) 0.9345(4) 0.0984(4) 0.103(2) Uani 1 1 d . U . . .
C63 C 0.8891(6) 0.9728(4) 0.1321(4) 0.089(2) Uani 1 1 d . U . . .
H63 H 0.866492 1.020883 0.123415 0.107 Uiso 1 1 calc R U . . .
C64 C 0.9445(5) 0.9450(3) 0.1786(4) 0.0760(16) Uani 1 1 d . U . . .
C65 C 0.9760(6) 0.8739(3) 0.1893(3) 0.0772(17) Uani 1 1 d . U . . .
H65 H 1.015164 0.852925 0.219668 0.093 Uiso 1 1 calc R U . . .
C66 C 0.8056(6) 0.9660(5) 0.0472(4) 0.122(3) Uani 1 1 d D U . . .
C67 C 0.758(2) 1.0339(13) 0.0647(16) 0.131(6) Uani 0.263(10) 1 d D U P C 1
H67A H 0.716609 1.020209 0.111673 0.197 Uiso 0.263(10) 1 calc R U P C 1
H67B H 0.810755 1.064491 0.059035 0.197 Uiso 0.263(10) 1 calc R U P C 1
H67C H 0.717927 1.059714 0.034257 0.197 Uiso 0.263(10) 1 calc R U P C 1
C68 C 0.868(2) 0.990(2) -0.0248(10) 0.125(7) Uani 0.263(10) 1 d D U P C 1
H68A H 0.922803 1.017987 -0.028811 0.187 Uiso 0.263(10) 1 calc R U P C 1
H68B H 0.894917 0.948870 -0.039003 0.187 Uiso 0.263(10) 1 calc R U P C 1
H68C H 0.827798 1.019848 -0.053895 0.187 Uiso 0.263(10) 1 calc R U P C 1
C69 C 0.719(2) 0.9224(18) 0.0565(19) 0.136(7) Uani 0.263(10) 1 d D U P C 1
H69A H 0.680010 0.907488 0.104191 0.203 Uiso 0.263(10) 1 calc R U P C 1
H69B H 0.677334 0.951339 0.028252 0.203 Uiso 0.263(10) 1 calc R U P C 1
H69C H 0.744453 0.880361 0.043143 0.203 Uiso 0.263(10) 1 calc R U P C 1
C70 C 0.9691(5) 0.9863(4) 0.2167(4) 0.0903(19) Uani 1 1 d D U . . .
C71 C 1.0815(6) 0.9877(5) 0.2023(6) 0.134(3) Uani 1 1 d D U . . .
H71A H 1.096794 1.014763 0.227343 0.201 Uiso 1 1 calc R U . . .
H71B H 1.107987 0.939044 0.216811 0.201 Uiso 1 1 calc R U . . .
H71C H 1.111482 1.010270 0.153686 0.201 Uiso 1 1 calc R U . . .
C72 C 0.9242(8) 0.9496(5) 0.2925(5) 0.125(3) Uani 1 1 d D U . . .
H72A H 0.939796 0.976035 0.317949 0.187 Uiso 1 1 calc R U . . .
H72B H 0.852318 0.948021 0.302481 0.187 Uiso 1 1 calc R U . . .
H72C H 0.951835 0.901080 0.305817 0.187 Uiso 1 1 calc R U . . .
C73 C 0.9265(8) 1.0627(4) 0.1986(6) 0.131(3) Uani 1 1 d D U . . .
H73A H 0.944236 1.087609 0.224452 0.197 Uiso 1 1 calc R U . . .
H73B H 0.953686 1.087473 0.150018 0.197 Uiso 1 1 calc R U . . .
H73C H 0.854308 1.061678 0.209752 0.197 Uiso 1 1 calc R U . . .
C74 C 0.4744(5) 0.2352(3) 0.7428(3) 0.0674(15) Uani 1 1 d . U . . .
C75 C 0.4519(5) 0.1968(3) 0.7088(3) 0.0685(16) Uani 1 1 d . U . . .
H75 H 0.419084 0.220203 0.674918 0.082 Uiso 1 1 calc R U . . .
C76 C 0.4756(5) 0.1240(3) 0.7220(3) 0.0713(15) Uani 1 1 d . U . . .
C77 C 0.5235(5) 0.0924(3) 0.7718(4) 0.0777(18) Uani 1 1 d . U . . .
H77 H 0.541266 0.043353 0.781847 0.093 Uiso 1 1 calc R U . . .
C78 C 0.5462(6) 0.1294(4) 0.8074(4) 0.0832(18) Uani 1 1 d . U . . .
C79 C 0.5204(5) 0.2016(3) 0.7929(3) 0.0762(17) Uani 1 1 d . U . . .
H79 H 0.534628 0.227526 0.817565 0.091 Uiso 1 1 calc R U . . .
C80 C 0.4492(5) 0.0813(3) 0.6850(4) 0.0827(18) Uani 1 1 d D U . . .
C81 C 0.4922(19) 0.1184(11) 0.6096(7) 0.094(5) Uani 0.327(8) 1 d D U P D 1
H81A H 0.464035 0.166718 0.596808 0.142 Uiso 0.327(8) 1 calc R U P D 1
H81B H 0.564198 0.120279 0.598868 0.142 Uiso 0.327(8) 1 calc R U P D 1
H81C H 0.476093 0.091960 0.584292 0.142 Uiso 0.327(8) 1 calc R U P D 1
C82 C 0.4892(19) 0.0064(8) 0.7086(13) 0.098(5) Uani 0.327(8) 1 d D U P D 1
H82A H 0.472380 -0.021495 0.684870 0.147 Uiso 0.327(8) 1 calc R U P D 1
H82B H 0.561197 0.006921 0.698630 0.147 Uiso 0.327(8) 1 calc R U P D 1
H82C H 0.459852 -0.014920 0.757467 0.147 Uiso 0.327(8) 1 calc R U P D 1
C83 C 0.3367(10) 0.0816(12) 0.7026(12) 0.097(5) Uani 0.327(8) 1 d D U P D 1
H83A H 0.311374 0.130493 0.687074 0.146 Uiso 0.327(8) 1 calc R U P D 1
H83B H 0.317425 0.053386 0.680119 0.146 Uiso 0.327(8) 1 calc R U P D 1
H83C H 0.308938 0.061022 0.751712 0.146 Uiso 0.327(8) 1 calc R U P D 1
C84 C 0.6022(6) 0.0953(4) 0.8622(4) 0.106(2) Uani 1 1 d D U . . .
C85 C 0.6222(8) 0.0159(4) 0.8736(5) 0.145(4) Uani 1 1 d D U . . .
H85A H 0.662106 0.008955 0.831017 0.218 Uiso 1 1 calc R U . . .
H85B H 0.658155 -0.003990 0.907890 0.218 Uiso 1 1 calc R U . . .
H85C H 0.559312 -0.008102 0.889200 0.218 Uiso 1 1 calc R U . . .
C86 C 0.5402(7) 0.1044(5) 0.9291(4) 0.129(3) Uani 1 1 d D U . . .
H86A H 0.526528 0.155079 0.922752 0.194 Uiso 1 1 calc R U . . .
H86B H 0.477642 0.079997 0.944428 0.194 Uiso 1 1 calc R U . . .
H86C H 0.576485 0.084110 0.963117 0.194 Uiso 1 1 calc R U . . .
C87 C 0.7010(6) 0.1333(5) 0.8380(5) 0.133(4) Uani 1 1 d D U . . .
H87A H 0.740781 0.127366 0.795010 0.200 Uiso 1 1 calc R U . . .
H87B H 0.687822 0.184013 0.831722 0.200 Uiso 1 1 calc R U . . .
H87C H 0.737287 0.112782 0.872097 0.200 Uiso 1 1 calc R U . . .
C88 C 0.2725(5) 0.7368(3) 0.5696(4) 0.0774(16) Uani 1 1 d . U . . .
C89 C 0.2950(6) 0.7919(4) 0.5863(4) 0.0848(18) Uani 1 1 d . U . . .
H89 H 0.329797 0.782130 0.619195 0.102 Uiso 1 1 calc R U . . .
C90 C 0.2665(6) 0.8620(4) 0.5548(5) 0.0888(18) Uani 1 1 d . U . . .
C91 C 0.2183(6) 0.8744(4) 0.5065(4) 0.0901(19) Uani 1 1 d . U . . .
H91 H 0.200373 0.922005 0.484414 0.108 Uiso 1 1 calc R U . . .
C92 C 0.1939(6) 0.8200(3) 0.4878(4) 0.0822(17) Uani 1 1 d . U . . .
C93 C 0.2228(5) 0.7512(3) 0.5223(4) 0.0786(17) Uani 1 1 d . U . . .
H93 H 0.206764 0.712631 0.512158 0.094 Uiso 1 1 calc R U . . .
C94 C 0.1402(6) 0.8373(3) 0.4341(4) 0.0899(19) Uani 1 1 d D U . . .
C95 C 0.220(5) 0.830(5) 0.372(3) 0.102(7) Uani 0.079(11) 1 d D U P E 1
H95A H 0.190507 0.839927 0.334112 0.154 Uiso 0.079(11) 1 calc R U P E 1
H95B H 0.272617 0.862782 0.358467 0.154 Uiso 0.079(11) 1 calc R U P E 1
H95C H 0.247229 0.780829 0.381961 0.154 Uiso 0.079(11) 1 calc R U P E 1
C96 C 0.094(6) 0.912(2) 0.415(5) 0.105(8) Uani 0.079(11) 1 d D U P E 1
H96A H 0.061461 0.918524 0.380205 0.157 Uiso 0.079(11) 1 calc R U P E 1
H96B H 0.045901 0.919169 0.455293 0.157 Uiso 0.079(11) 1 calc R U P E 1
H96C H 0.146442 0.947110 0.397623 0.157 Uiso 0.079(11) 1 calc R U P E 1
C97 C 0.061(5) 0.783(4) 0.454(5) 0.100(7) Uani 0.079(11) 1 d D U P E 1
H97A H 0.027157 0.795452 0.418663 0.150 Uiso 0.079(11) 1 calc R U P E 1
H97B H 0.091591 0.735648 0.459848 0.150 Uiso 0.079(11) 1 calc R U P E 1
H97C H 0.012424 0.783613 0.496915 0.150 Uiso 0.079(11) 1 calc R U P E 1
C98 C 0.2942(7) 0.9226(4) 0.5733(5) 0.110(2) Uani 1 1 d D U . . .
C99 C 0.4066(7) 0.9209(5) 0.5617(7) 0.117(3) Uani 0.818(10) 1 d D U P F 1
H99A H 0.427775 0.874007 0.587762 0.175 Uiso 0.818(10) 1 calc R U P F 1
H99B H 0.440330 0.930442 0.513427 0.175 Uiso 0.818(10) 1 calc R U P F 1
H99C H 0.423498 0.957215 0.576603 0.175 Uiso 0.818(10) 1 calc R U P F 1
C100 C 0.2483(10) 0.9069(6) 0.6491(6) 0.127(4) Uani 0.818(10) 1 d D U P F 1
H10A H 0.270113 0.859504 0.673557 0.190 Uiso 0.818(10) 1 calc R U P F 1
H10B H 0.269199 0.942354 0.663212 0.190 Uiso 0.818(10) 1 calc R U P F 1
H10C H 0.176057 0.908878 0.659326 0.190 Uiso 0.818(10) 1 calc R U P F 1
C101 C 0.2630(12) 0.9957(5) 0.5325(8) 0.143(4) Uani 0.818(10) 1 d D U P F 1
H10D H 0.293984 1.003757 0.484103 0.214 Uiso 0.818(10) 1 calc R U P F 1
H10E H 0.190915 0.998474 0.541616 0.214 Uiso 0.818(10) 1 calc R U P F 1
H10F H 0.284056 1.031951 0.545502 0.214 Uiso 0.818(10) 1 calc R U P F 1
N9 N 0.0484(12) 0.4500(7) 0.9175(7) 0.231(7) Uani 1 1 d . U . . .
C102 C 0.1063(11) 0.4582(6) 0.8694(7) 0.154(4) Uani 1 1 d . U . . .
O1 O 0.4761(6) 0.5277(4) 0.7275(4) 0.148(3) Uani 1 1 d . U . . .
H1 H 0.438887 0.549956 0.759434 0.178 Uiso 1 1 calc R U . . .
C103 C 0.5708(15) 0.5199(14) 0.7192(10) 0.285(10) Uani 1 1 d . U . . .
H10G H 0.588692 0.539382 0.749149 0.428 Uiso 1 1 calc R U . . .
H10H H 0.589456 0.469299 0.730368 0.428 Uiso 1 1 calc R U . . .
H10I H 0.605786 0.545099 0.672026 0.428 Uiso 1 1 calc R U . . .
Ni2 Ni 1.0108(3) 0.5779(2) 0.2194(2) 0.0869(16) Uani 0.374(6) 1 d D U P A 2
N1B N 1.0398(18) 0.6560(5) 0.1344(5) 0.116(4) Uani 0.374(6) 1 d D U P A 2
N2B N 1.0991(17) 0.5139(7) 0.1798(6) 0.118(4) Uani 0.374(6) 1 d D U P A 2
C1B C 1.020(2) 0.7266(6) 0.1244(7) 0.123(4) Uani 0.374(6) 1 d D U P A 2
C2B C 1.059(2) 0.7696(8) 0.0537(7) 0.132(4) Uani 0.374(6) 1 d D U P A 2
H2B H 1.058049 0.819963 0.034977 0.158 Uiso 0.374(6) 1 calc R U P A 2
C3B C 1.095(3) 0.7240(8) 0.0216(8) 0.138(4) Uani 0.374(6) 1 d D U P A 2
H3B H 1.127014 0.735786 -0.025544 0.166 Uiso 0.374(6) 1 calc R U P A 2
C4B C 1.078(3) 0.6526(8) 0.0693(7) 0.146(4) Uani 0.374(6) 1 d D U P A 2
C5B C 1.117(3) 0.5879(8) 0.0586(8) 0.154(4) Uani 0.374(6) 1 d D U P A 2
C6B C 1.138(2) 0.5275(9) 0.1106(7) 0.148(4) Uani 0.374(6) 1 d D U P A 2
C7B C 1.187(2) 0.4677(10) 0.0984(9) 0.150(4) Uani 0.374(6) 1 d D U P A 2
H7B H 1.211646 0.460617 0.055655 0.180 Uiso 0.374(6) 1 calc R U P A 2
C8B C 1.195(2) 0.4166(10) 0.1639(8) 0.136(4) Uani 0.374(6) 1 d D U P A 2
H8B H 1.233390 0.373823 0.171340 0.163 Uiso 0.374(6) 1 calc R U P A 2
C9B C 1.131(3) 0.4452(11) 0.2144(7) 0.125(4) Uani 0.374(6) 1 d D U P A 2
C43B C 1.1548(17) 0.5961(9) -0.0152(9) 0.171(4) Uani 0.374(6) 1 d D U P A 2
H43B H 1.100954 0.622424 -0.035293 0.205 Uiso 0.374(6) 1 calc R U P A 2
C44B C 1.258(3) 0.5357(17) -0.1053(16) 0.230(7) Uani 0.374(6) 1 d D U P A 2
H44C H 1.299171 0.492223 -0.105740 0.276 Uiso 0.374(6) 1 calc R U P A 2
H44D H 1.225974 0.548252 -0.142442 0.276 Uiso 0.374(6) 1 calc R U P A 2
C45B C 1.315(3) 0.5897(18) -0.1151(19) 0.234(6) Uani 0.374(6) 1 d D U P A 2
H45C H 1.330110 0.620409 -0.163196 0.281 Uiso 0.374(6) 1 calc R U P A 2
H45D H 1.377710 0.569987 -0.104931 0.281 Uiso 0.374(6) 1 calc R U P A 2
S1B S 1.1706(14) 0.5205(9) -0.0312(9) 0.209(5) Uani 0.374(6) 1 d D U P A 2
S2B S 1.2570(11) 0.6380(6) -0.0657(6) 0.210(5) Uani 0.374(6) 1 d D U P A 2
C53B C 1.0318(10) 0.1476(11) 0.3232(14) 0.133(5) Uani 0.489(9) 1 d D U P B 2
H53D H 0.996734 0.140030 0.371038 0.160 Uiso 0.489(9) 1 calc R U P B 2
H53E H 1.009950 0.193040 0.295220 0.160 Uiso 0.489(9) 1 calc R U P B 2
H53F H 1.017515 0.109031 0.310137 0.160 Uiso 0.489(9) 1 calc R U P B 2
C54B C 1.1948(18) 0.1603(10) 0.2384(8) 0.141(5) Uani 0.489(9) 1 d D U P B 2
H54D H 1.171883 0.205704 0.210973 0.170 Uiso 0.489(9) 1 calc R U P B 2
H54E H 1.266499 0.160959 0.230182 0.170 Uiso 0.489(9) 1 calc R U P B 2
H54F H 1.179142 0.121704 0.225850 0.170 Uiso 0.489(9) 1 calc R U P B 2
C55B C 1.178(2) 0.0779(8) 0.3573(12) 0.151(6) Uani 0.489(9) 1 d D U P B 2
H55D H 1.143491 0.071556 0.405042 0.182 Uiso 0.489(9) 1 calc R U P B 2
H55E H 1.161775 0.038839 0.345527 0.182 Uiso 0.489(9) 1 calc R U P B 2
H55F H 1.249131 0.078094 0.349859 0.182 Uiso 0.489(9) 1 calc R U P B 2
C67B C 0.7001(8) 0.9731(9) 0.0837(6) 0.142(5) Uani 0.737(10) 1 d D U P C 2
H67D H 0.677450 0.927396 0.118108 0.171 Uiso 0.737(10) 1 calc R U P C 2
H67E H 0.692460 1.009061 0.105607 0.171 Uiso 0.737(10) 1 calc R U P C 2
H67F H 0.660536 0.987439 0.051443 0.171 Uiso 0.737(10) 1 calc R U P C 2
C68B C 0.8532(9) 1.0299(6) -0.0071(6) 0.105(4) Uani 0.737(10) 1 d D U P C 2
H68D H 0.922456 1.018393 -0.027097 0.126 Uiso 0.737(10) 1 calc R U P C 2
H68E H 0.818411 1.046056 -0.042113 0.126 Uiso 0.737(10) 1 calc R U P C 2
H68F H 0.850335 1.067679 0.012051 0.126 Uiso 0.737(10) 1 calc R U P C 2
C69B C 0.8056(12) 0.9127(7) 0.0085(7) 0.144(4) Uani 0.737(10) 1 d D U P C 2
H69D H 0.774926 0.868362 0.041163 0.173 Uiso 0.737(10) 1 calc R U P C 2
H69E H 0.767939 0.934132 -0.024614 0.173 Uiso 0.737(10) 1 calc R U P C 2
H69F H 0.873760 0.902584 -0.014958 0.173 Uiso 0.737(10) 1 calc R U P C 2
C81B C 0.3987(10) 0.1246(6) 0.6306(6) 0.097(3) Uani 0.673(8) 1 d D U P D 2
H81D H 0.384185 0.093348 0.609240 0.117 Uiso 0.673(8) 1 calc R U P D 2
H81E H 0.336949 0.146192 0.651440 0.117 Uiso 0.673(8) 1 calc R U P D 2
H81F H 0.442643 0.161979 0.596291 0.117 Uiso 0.673(8) 1 calc R U P D 2
C82B C 0.5409(8) 0.0447(7) 0.6507(7) 0.105(3) Uani 0.673(8) 1 d D U P D 2
H82D H 0.521594 0.017580 0.627291 0.126 Uiso 0.673(8) 1 calc R U P D 2
H82E H 0.588407 0.080502 0.617855 0.126 Uiso 0.673(8) 1 calc R U P D 2
H82F H 0.571392 0.012399 0.684992 0.126 Uiso 0.673(8) 1 calc R U P D 2
C83B C 0.3775(10) 0.0228(6) 0.7368(6) 0.109(4) Uani 0.673(8) 1 d D U P D 2
H83D H 0.360101 -0.005035 0.713231 0.131 Uiso 0.673(8) 1 calc R U P D 2
H83E H 0.409447 -0.008478 0.770655 0.131 Uiso 0.673(8) 1 calc R U P D 2
H83F H 0.317431 0.044649 0.759245 0.131 Uiso 0.673(8) 1 calc R U P D 2
C95B C 0.1145(8) 0.7707(4) 0.4237(6) 0.101(3) Uani 0.921(11) 1 d D U P E 2
H95D H 0.071592 0.740691 0.466286 0.121 Uiso 0.921(11) 1 calc R U P E 2
H95E H 0.080091 0.785045 0.388531 0.121 Uiso 0.921(11) 1 calc R U P E 2
H95F H 0.175433 0.744073 0.409845 0.121 Uiso 0.921(11) 1 calc R U P E 2
C96B C 0.2060(7) 0.8820(5) 0.3678(5) 0.108(3) Uani 0.921(11) 1 d D U P E 2
H96D H 0.172319 0.893616 0.332410 0.130 Uiso 0.921(11) 1 calc R U P E 2
H96E H 0.220709 0.925881 0.372439 0.130 Uiso 0.921(11) 1 calc R U P E 2
H96F H 0.267813 0.855513 0.355373 0.130 Uiso 0.921(11) 1 calc R U P E 2
C97B C 0.0418(7) 0.8771(5) 0.4553(6) 0.111(3) Uani 0.921(11) 1 d D U P E 2
H97D H 0.000378 0.847004 0.498493 0.133 Uiso 0.921(11) 1 calc R U P E 2
H97E H 0.055421 0.921036 0.460515 0.133 Uiso 0.921(11) 1 calc R U P E 2
H97F H 0.007144 0.888686 0.420490 0.133 Uiso 0.921(11) 1 calc R U P E 2
C99B C 0.367(3) 0.970(2) 0.5097(15) 0.124(7) Uani 0.182(10) 1 d D U P F 2
H99D H 0.339769 0.981538 0.470919 0.148 Uiso 0.182(10) 1 calc R U P F 2
H99E H 0.375704 1.013643 0.516861 0.148 Uiso 0.182(10) 1 calc R U P F 2
H99F H 0.430324 0.944460 0.500588 0.148 Uiso 0.182(10) 1 calc R U P F 2
C10A C 0.339(4) 0.906(2) 0.6321(19) 0.126(6) Uani 0.182(10) 1 d D U P F 2
H10J H 0.294146 0.875606 0.673581 0.151 Uiso 0.182(10) 1 calc R U P F 2
H10K H 0.402858 0.880919 0.622098 0.151 Uiso 0.182(10) 1 calc R U P F 2
H10L H 0.348238 0.950102 0.638372 0.151 Uiso 0.182(10) 1 calc R U P F 2
C10B C 0.202(2) 0.972(2) 0.585(3) 0.115(6) Uani 0.182(10) 1 d D U P F 2
H10M H 0.172176 0.982836 0.547479 0.138 Uiso 0.182(10) 1 calc R U P F 2
H10N H 0.153319 0.947397 0.627645 0.138 Uiso 0.182(10) 1 calc R U P F 2
H10O H 0.220802 1.015599 0.587023 0.138 Uiso 0.182(10) 1 calc R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1A 1.946(8) . ?
Ni1 N2A 1.915(9) . ?
Ni1 N3 1.945(6) . ?
Ni1 N4 1.968(7) . ?
N1A C1A 1.370(12) . ?
N1A C4A 1.400(13) . ?
N2A C6A 1.383(14) . ?
N2A C9A 1.402(14) . ?
N3 C11 1.399(9) . ?
N3 C14 1.366(9) . ?
N3 Ni2 1.968(7) . ?
N4 C16 1.388(9) . ?
N4 C19 1.396(8) . ?
N4 Ni2 1.893(7) . ?
C1A C2A 1.459(14) . ?
C1A C20 1.392(13) . ?
C2A H2A 0.950 . ?
C2A C3A 1.312(15) . ?
C3A H3A 0.950 . ?
C3A C4A 1.448(15) . ?
C4A C5A 1.414(17) . ?
C5A C6A 1.420(19) . ?
C5A C43A 1.497(18) . ?
C6A C7A 1.381(16) . ?
C7A H7A 0.950 . ?
C7A C8A 1.466(19) . ?
C8A H8A 0.950 . ?
C8A C9A 1.435(15) . ?
C9A C10 1.329(13) . ?
C10 C11 1.340(11) . ?
C10 C46 1.529(12) . ?
C10 C9B 1.367(14) . ?
C11 C12 1.415(10) . ?
C12 H12 0.950 . ?
C12 C13 1.352(11) . ?
C13 H13 0.950 . ?
C13 C14 1.428(9) . ?
C14 C15 1.384(10) . ?
C15 C16 1.383(8) . ?
C15 C41 1.413(10) . ?
C16 C17 1.430(9) . ?
C17 H17 0.950 . ?
C17 C18 1.349(9) . ?
C18 H18 0.950 . ?
C18 C19 1.399(10) . ?
C19 C20 1.386(10) . ?
C20 C60 1.511(10) . ?
C20 C1B 1.382(14) . ?
Zn N5 2.050(5) . ?
Zn N6 2.054(6) . ?
Zn N7 2.069(6) . ?
Zn N8 2.042(5) . ?
Zn O1 2.172(7) . ?
N5 C21 1.357(8) . ?
N5 C24 1.386(7) . ?
N6 C26 1.381(8) . ?
N6 C29 1.364(10) . ?
N7 C31 1.348(10) . ?
N7 C34 1.392(9) . ?
N8 C36 1.412(8) . ?
N8 C39 1.343(8) . ?
C21 C22 1.442(9) . ?
C21 C40 1.421(8) . ?
C22 H22 0.950 . ?
C22 C23 1.335(8) . ?
C23 H23 0.950 . ?
C23 C24 1.429(9) . ?
C24 C25 1.404(9) . ?
C25 C26 1.384(10) . ?
C25 C74 1.510(8) . ?
C26 C27 1.450(10) . ?
C27 H27 0.950 . ?
C27 C28 1.324(11) . ?
C28 H28 0.950 . ?
C28 C29 1.427(11) . ?
C29 C30 1.413(12) . ?
C30 C31 1.395(11) . ?
C30 C102 1.462(15) . ?
C31 C32 1.400(11) . ?
C32 H32 0.950 . ?
C32 C33 1.355(11) . ?
C33 H33 0.950 . ?
C33 C34 1.424(11) . ?
C34 C35 1.391(10) . ?
C35 C36 1.386(10) . ?
C35 C88 1.513(9) . ?
C36 C37 1.415(9) . ?
C37 H37 0.950 . ?
C37 C38 1.360(9) . ?
C38 H38 0.950 . ?
C38 C39 1.442(8) . ?
C39 C40 1.410(9) . ?
C40 C42 1.433(10) . ?
C41 C42 1.202(9) . ?
C43A H43A 1.000 . ?
C43A S1A 1.668(12) . ?
C43A S2A 1.667(12) . ?
C44A H44A 0.990 . ?
C44A H44B 0.990 . ?
C44A C45A 1.36(3) . ?
C44A S1A 1.671(14) . ?
C45A H45A 0.990 . ?
C45A H45B 0.990 . ?
C45A S2A 1.669(14) . ?
C46 C47 1.385(10) . ?
C46 C51 1.407(12) . ?
C47 H47 0.950 . ?
C47 C48 1.389(11) . ?
C48 C49 1.400(12) . ?
C48 C52 1.549(10) . ?
C49 H49 0.950 . ?
C49 C50 1.399(11) . ?
C50 C51 1.378(13) . ?
C50 C56 1.522(14) . ?
C51 H51 0.950 . ?
C52 C53 1.538(12) . ?
C52 C54 1.530(12) . ?
C52 C55 1.549(12) . ?
C52 C53B 1.536(12) . ?
C52 C54B 1.516(12) . ?
C52 C55B 1.530(12) . ?
C53 H53A 0.980 . ?
C53 H53B 0.980 . ?
C53 H53C 0.980 . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
C55 H55A 0.980 . ?
C55 H55B 0.980 . ?
C55 H55C 0.980 . ?
C56 C57 1.506(11) . ?
C56 C58 1.551(11) . ?
C56 C59 1.526(10) . ?
C57 H57A 0.980 . ?
C57 H57B 0.980 . ?
C57 H57C 0.980 . ?
C58 H58A 0.980 . ?
C58 H58B 0.980 . ?
C58 H58C 0.980 . ?
C59 H59A 0.980 . ?
C59 H59B 0.980 . ?
C59 H59C 0.980 . ?
C60 C61 1.382(10) . ?
C60 C65 1.372(10) . ?
C61 H61 0.950 . ?
C61 C62 1.391(12) . ?
C62 C63 1.368(11) . ?
C62 C66 1.531(10) . ?
C63 H63 0.950 . ?
C63 C64 1.399(9) . ?
C64 C65 1.400(9) . ?
C64 C70 1.504(10) . ?
C65 H65 0.950 . ?
C66 C67 1.560(14) . ?
C66 C68 1.497(13) . ?
C66 C69 1.526(13) . ?
C66 C67B 1.482(11) . ?
C66 C68B 1.481(10) . ?
C66 C69B 1.586(11) . ?
C67 H67A 0.980 . ?
C67 H67B 0.980 . ?
C67 H67C 0.980 . ?
C68 H68A 0.980 . ?
C68 H68B 0.980 . ?
C68 H68C 0.980 . ?
C69 H69A 0.980 . ?
C69 H69B 0.980 . ?
C69 H69C 0.980 . ?
C70 C71 1.532(9) . ?
C70 C72 1.528(9) . ?
C70 C73 1.536(9) . ?
C71 H71A 0.980 . ?
C71 H71B 0.980 . ?
C71 H71C 0.980 . ?
C72 H72A 0.980 . ?
C72 H72B 0.980 . ?
C72 H72C 0.980 . ?
C73 H73A 0.980 . ?
C73 H73B 0.980 . ?
C73 H73C 0.980 . ?
C74 C75 1.371(9) . ?
C74 C79 1.380(8) . ?
C75 H75 0.950 . ?
C75 C76 1.405(8) . ?
C76 C77 1.386(9) . ?
C76 C80 1.517(9) . ?
C77 H77 0.950 . ?
C77 C78 1.378(10) . ?
C78 C79 1.396(9) . ?
C78 C84 1.555(10) . ?
C79 H79 0.950 . ?
C80 C81 1.519(12) . ?
C80 C82 1.506(12) . ?
C80 C83 1.526(12) . ?
C80 C81B 1.529(10) . ?
C80 C82B 1.530(10) . ?
C80 C83B 1.544(10) . ?
C81 H81A 0.980 . ?
C81 H81B 0.980 . ?
C81 H81C 0.980 . ?
C82 H82A 0.980 . ?
C82 H82B 0.980 . ?
C82 H82C 0.980 . ?
C83 H83A 0.980 . ?
C83 H83B 0.980 . ?
C83 H83C 0.980 . ?
C84 C85 1.528(9) . ?
C84 C86 1.523(10) . ?
C84 C87 1.544(9) . ?
C85 H85A 0.980 . ?
C85 H85B 0.980 . ?
C85 H85C 0.980 . ?
C86 H86A 0.980 . ?
C86 H86B 0.980 . ?
C86 H86C 0.980 . ?
C87 H87A 0.980 . ?
C87 H87B 0.980 . ?
C87 H87C 0.980 . ?
C88 C89 1.385(9) . ?
C88 C93 1.360(9) . ?
C89 H89 0.950 . ?
C89 C90 1.404(9) . ?
C90 C91 1.371(10) . ?
C90 C98 1.542(10) . ?
C91 H91 0.950 . ?
C91 C92 1.410(9) . ?
C92 C93 1.402(9) . ?
C92 C94 1.516(10) . ?
C93 H93 0.950 . ?
C94 C95 1.529(15) . ?
C94 C96 1.530(15) . ?
C94 C97 1.529(15) . ?
C94 C95B 1.540(9) . ?
C94 C96B 1.506(9) . ?
C94 C97B 1.543(9) . ?
C95 H95A 0.980 . ?
C95 H95B 0.980 . ?
C95 H95C 0.980 . ?
C96 H96A 0.980 . ?
C96 H96B 0.980 . ?
C96 H96C 0.980 . ?
C97 H97A 0.980 . ?
C97 H97B 0.980 . ?
C97 H97C 0.980 . ?
C98 C99 1.537(10) . ?
C98 C100 1.522(10) . ?
C98 C101 1.519(10) . ?
C98 C99B 1.534(14) . ?
C98 C10A 1.527(14) . ?
C98 C10B 1.548(14) . ?
C99 H99A 0.980 . ?
C99 H99B 0.980 . ?
C99 H99C 0.980 . ?
C100 H10A 0.980 . ?
C100 H10B 0.980 . ?
C100 H10C 0.980 . ?
C101 H10D 0.980 . ?
C101 H10E 0.980 . ?
C101 H10F 0.980 . ?
N9 C102 1.095(13) . ?
O1 H1 0.950 . ?
O1 C103 1.298(19) . ?
C103 H10G 0.980 . ?
C103 H10H 0.980 . ?
C103 H10I 0.980 . ?
Ni2 N1B 1.939(9) . ?
Ni2 N2B 1.917(10) . ?
N1B C1B 1.365(13) . ?
N1B C4B 1.388(14) . ?
N2B C6B 1.387(14) . ?
N2B C9B 1.416(14) . ?
C1B C2B 1.456(14) . ?
C2B H2B 0.950 . ?
C2B C3B 1.309(16) . ?
C3B H3B 0.950 . ?
C3B C4B 1.448(16) . ?
C4B C5B 1.412(18) . ?
C5B C6B 1.42(2) . ?
C5B C43B 1.499(19) . ?
C6B C7B 1.377(17) . ?
C7B H7B 0.950 . ?
C7B C8B 1.471(19) . ?
C8B H8B 0.950 . ?
C8B C9B 1.438(16) . ?
C43B H43B 1.000 . ?
C43B S1B 1.650(13) . ?
C43B S2B 1.652(13) . ?
C44B H44C 0.990 . ?
C44B H44D 0.990 . ?
C44B C45B 1.36(3) . ?
C44B S1B 1.669(15) . ?
C45B H45C 0.990 . ?
C45B H45D 0.990 . ?
C45B S2B 1.666(15) . ?
C53B H53D 0.980 . ?
C53B H53E 0.980 . ?
C53B H53F 0.980 . ?
C54B H54D 0.980 . ?
C54B H54E 0.980 . ?
C54B H54F 0.980 . ?
C55B H55D 0.980 . ?
C55B H55E 0.980 . ?
C55B H55F 0.980 . ?
C67B H67D 0.980 . ?
C67B H67E 0.980 . ?
C67B H67F 0.980 . ?
C68B H68D 0.980 . ?
C68B H68E 0.980 . ?
C68B H68F 0.980 . ?
C69B H69D 0.980 . ?
C69B H69E 0.980 . ?
C69B H69F 0.980 . ?
C81B H81D 0.980 . ?
C81B H81E 0.980 . ?
C81B H81F 0.980 . ?
C82B H82D 0.980 . ?
C82B H82E 0.980 . ?
C82B H82F 0.980 . ?
C83B H83D 0.980 . ?
C83B H83E 0.980 . ?
C83B H83F 0.980 . ?
C95B H95D 0.980 . ?
C95B H95E 0.980 . ?
C95B H95F 0.980 . ?
C96B H96D 0.980 . ?
C96B H96E 0.980 . ?
C96B H96F 0.980 . ?
C97B H97D 0.980 . ?
C97B H97E 0.980 . ?
C97B H97F 0.980 . ?
C99B H99D 0.980 . ?
C99B H99E 0.980 . ?
C99B H99F 0.980 . ?
C10A H10J 0.980 . ?
C10A H10K 0.980 . ?
C10A H10L 0.980 . ?
C10B H10M 0.980 . ?
C10B H10N 0.980 . ?
C10B H10O 0.980 . ?

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
N1A Ni1 N2A 89.5(4) . . ?
N1A Ni1 N3 175.5(7) . . ?
N1A Ni1 N4 90.7(4) . . ?
N2A Ni1 N3 91.4(4) . . ?
N2A Ni1 N4 175.8(7) . . ?
N3 Ni1 N4 88.1(3) . . ?
Ni1 N1A C1A 126.3(7) . . ?
Ni1 N1A C4A 127.1(8) . . ?
C1A N1A C4A 106.6(9) . . ?
Ni1 N2A C6A 130.3(9) . . ?
Ni1 N2A C9A 127.0(7) . . ?
C6A N2A C9A 102.7(10) . . ?
Ni1 N3 C11 123.9(6) . . ?
Ni1 N3 C14 130.0(5) . . ?
C11 N3 C14 105.8(6) . . ?
C11 N3 Ni2 128.5(6) . . ?
C14 N3 Ni2 125.4(5) . . ?
Ni1 N4 C16 129.0(4) . . ?
Ni1 N4 C19 127.1(5) . . ?
C16 N4 C19 103.7(6) . . ?
C16 N4 Ni2 127.4(4) . . ?
C19 N4 Ni2 128.3(5) . . ?
N1A C1A C2A 108.9(10) . . ?
N1A C1A C20 126.3(9) . . ?
C2A C1A C20 124.6(10) . . ?
C1A C2A H2A 126.4 . . ?
C1A C2A C3A 107.2(10) . . ?
H2A C2A C3A 126.4 . . ?
C2A C3A H3A 125.4 . . ?
C2A C3A C4A 109.2(11) . . ?
H3A C3A C4A 125.4 . . ?
N1A C4A C3A 107.5(10) . . ?
N1A C4A C5A 126.7(11) . . ?
C3A C4A C5A 125.5(12) . . ?
C4A C5A C6A 117.8(12) . . ?
C4A C5A C43A 121.1(13) . . ?
C6A C5A C43A 119.2(14) . . ?
N2A C6A C5A 124.6(13) . . ?
N2A C6A C7A 113.8(12) . . ?
C5A C6A C7A 120.2(12) . . ?
C6A C7A H7A 127.3 . . ?
C6A C7A C8A 105.4(12) . . ?
H7A C7A C8A 127.3 . . ?
C7A C8A H8A 129.0 . . ?
C7A C8A C9A 102.0(12) . . ?
H8A C8A C9A 129.0 . . ?
N2A C9A C8A 112.8(11) . . ?
N2A C9A C10 123.6(10) . . ?
C8A C9A C10 123.6(11) . . ?
C9A C10 C11 126.4(10) . . ?
C9A C10 C46 116.5(9) . . ?
C11 C10 C46 117.0(8) . . ?
C11 C10 C9B 120.2(11) . . ?
C46 C10 C9B 121.8(9) . . ?
N3 C11 C10 125.6(8) . . ?
N3 C11 C12 109.1(7) . . ?
C10 C11 C12 124.8(8) . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 108.0(7) . . ?
H12 C12 C13 126.0 . . ?
C12 C13 H13 126.6 . . ?
C12 C13 C14 106.9(7) . . ?
H13 C13 C14 126.6 . . ?
N3 C14 C13 110.2(7) . . ?
N3 C14 C15 125.8(6) . . ?
C13 C14 C15 123.8(7) . . ?
C14 C15 C16 121.5(7) . . ?
C14 C15 C41 118.1(6) . . ?
C16 C15 C41 120.1(6) . . ?
N4 C16 C15 125.1(7) . . ?
N4 C16 C17 111.0(5) . . ?
C15 C16 C17 123.7(7) . . ?
C16 C17 H17 127.0 . . ?
C16 C17 C18 105.9(7) . . ?
H17 C17 C18 127.0 . . ?
C17 C18 H18 125.7 . . ?
C17 C18 C19 108.7(7) . . ?
H18 C18 C19 125.7 . . ?
N4 C19 C18 110.6(6) . . ?
N4 C19 C20 123.8(7) . . ?
C18 C19 C20 125.2(7) . . ?
C1A C20 C19 123.7(8) . . ?
C1A C20 C60 121.3(7) . . ?
C19 C20 C60 115.0(8) . . ?
C19 C20 C1B 120.4(9) . . ?
C60 C20 C1B 118.8(8) . . ?
N5 Zn N6 89.0(2) . . ?
N5 Zn N7 166.9(2) . . ?
N5 Zn N8 88.1(2) . . ?
N5 Zn O1 98.6(3) . . ?
N6 Zn N7 88.8(2) . . ?
N6 Zn N8 164.1(2) . . ?
N6 Zn O1 99.0(3) . . ?
N7 Zn N8 90.5(2) . . ?
N7 Zn O1 94.5(3) . . ?
N8 Zn O1 96.8(2) . . ?
Zn N5 C21 126.6(4) . . ?
Zn N5 C24 126.8(5) . . ?
C21 N5 C24 105.6(5) . . ?
Zn N6 C26 127.2(5) . . ?
Zn N6 C29 126.9(5) . . ?
C26 N6 C29 105.8(6) . . ?
Zn N7 C31 127.1(5) . . ?
Zn N7 C34 125.5(6) . . ?
C31 N7 C34 106.8(6) . . ?
Zn N8 C36 125.8(5) . . ?
Zn N8 C39 128.8(4) . . ?
C36 N8 C39 105.3(5) . . ?
N5 C21 C22 110.8(5) . . ?
N5 C21 C40 124.3(6) . . ?
C22 C21 C40 124.8(7) . . ?
C21 C22 H22 127.0 . . ?
C21 C22 C23 106.0(6) . . ?
H22 C22 C23 127.0 . . ?
C22 C23 H23 125.7 . . ?
C22 C23 C24 108.5(6) . . ?
H23 C23 C24 125.7 . . ?
N5 C24 C23 109.0(6) . . ?
N5 C24 C25 124.2(6) . . ?
C23 C24 C25 126.8(5) . . ?
C24 C25 C26 126.4(6) . . ?
C24 C25 C74 115.3(6) . . ?
C26 C25 C74 118.3(6) . . ?
N6 C26 C25 125.1(6) . . ?
N6 C26 C27 108.7(7) . . ?
C25 C26 C27 126.2(7) . . ?
C26 C27 H27 126.2 . . ?
C26 C27 C28 107.6(7) . . ?
H27 C27 C28 126.2 . . ?
C27 C28 H28 126.3 . . ?
C27 C28 C29 107.4(8) . . ?
H28 C28 C29 126.3 . . ?
N6 C29 C28 110.4(8) . . ?
N6 C29 C30 123.4(7) . . ?
C28 C29 C30 126.1(9) . . ?
C29 C30 C31 128.2(9) . . ?
C29 C30 C102 116.9(8) . . ?
C31 C30 C102 114.8(9) . . ?
N7 C31 C30 123.2(8) . . ?
N7 C31 C32 110.7(7) . . ?
C30 C31 C32 125.8(9) . . ?
C31 C32 H32 126.5 . . ?
C31 C32 C33 107.0(9) . . ?
H32 C32 C33 126.5 . . ?
C32 C33 H33 126.1 . . ?
C32 C33 C34 107.8(8) . . ?
H33 C33 C34 126.1 . . ?
N7 C34 C33 107.6(7) . . ?
N7 C34 C35 124.8(7) . . ?
C33 C34 C35 127.5(7) . . ?
C34 C35 C36 127.8(6) . . ?
C34 C35 C88 117.7(7) . . ?
C36 C35 C88 114.5(7) . . ?
N8 C36 C35 124.8(6) . . ?
N8 C36 C37 108.9(6) . . ?
C35 C36 C37 126.2(6) . . ?
C36 C37 H37 125.6 . . ?
C36 C37 C38 108.8(6) . . ?
H37 C37 C38 125.6 . . ?
C37 C38 H38 127.5 . . ?
C37 C38 C39 105.0(7) . . ?
H38 C38 C39 127.5 . . ?
N8 C39 C38 112.0(6) . . ?
N8 C39 C40 124.1(5) . . ?
C38 C39 C40 123.9(7) . . ?
C21 C40 C39 125.3(7) . . ?
C21 C40 C42 117.4(6) . . ?
C39 C40 C42 117.2(5) . . ?
C15 C41 C42 179.3(7) . . ?
C40 C42 C41 177.7(7) . . ?
C5A C43A H43A 104.3 . . ?
C5A C43A S1A 117.1(11) . . ?
C5A C43A S2A 122.0(13) . . ?
H43A C43A S1A 104.3 . . ?
H43A C43A S2A 104.3 . . ?
S1A C43A S2A 103.0(10) . . ?
H44A C44A H44B 108.2 . . ?
H44A C44A C45A 109.7 . . ?
H44A C44A S1A 109.7 . . ?
H44B C44A C45A 109.7 . . ?
H44B C44A S1A 109.7 . . ?
C45A C44A S1A 109.8(11) . . ?
C44A C45A H45A 109.4 . . ?
C44A C45A H45B 109.4 . . ?
C44A C45A S2A 111.2(10) . . ?
H45A C45A H45B 108.0 . . ?
H45A C45A S2A 109.4 . . ?
H45B C45A S2A 109.4 . . ?
C43A S1A C44A 104.5(9) . . ?
C43A S2A C45A 105.3(9) . . ?
C10 C46 C47 119.6(8) . . ?
C10 C46 C51 120.6(7) . . ?
C47 C46 C51 119.4(9) . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(8) . . ?
H47 C47 C48 120.5 . . ?
C47 C48 C49 120.7(7) . . ?
C47 C48 C52 119.0(8) . . ?
C49 C48 C52 120.3(8) . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.2(9) . . ?
H49 C49 C50 119.4 . . ?
C49 C50 C51 116.9(9) . . ?
C49 C50 C56 122.2(10) . . ?
C51 C50 C56 120.8(8) . . ?
C46 C51 C50 122.8(8) . . ?
C46 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C48 C52 C53 109.8(10) . . ?
C48 C52 C54 114.0(9) . . ?
C48 C52 C55 110.8(10) . . ?
C48 C52 C53B 108.3(9) . . ?
C48 C52 C54B 108.2(10) . . ?
C48 C52 C55B 112.0(10) . . ?
C53 C52 C54 107.5(11) . . ?
C53 C52 C55 105.7(11) . . ?
C54 C52 C55 108.7(12) . . ?
C53B C52 C54B 107.7(12) . . ?
C53B C52 C55B 109.5(12) . . ?
C54B C52 C55B 111.0(12) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 C57 106.4(10) . . ?
C50 C56 C58 111.4(9) . . ?
C50 C56 C59 112.4(9) . . ?
C57 C56 C58 110.3(10) . . ?
C57 C56 C59 111.0(9) . . ?
C58 C56 C59 105.3(10) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C20 C60 C61 119.1(7) . . ?
C20 C60 C65 121.0(7) . . ?
C61 C60 C65 119.7(7) . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(7) . . ?
H61 C61 C62 119.8 . . ?
C61 C62 C63 118.3(7) . . ?
C61 C62 C66 118.7(8) . . ?
C63 C62 C66 122.9(8) . . ?
C62 C63 H63 118.2 . . ?
C62 C63 C64 123.6(7) . . ?
H63 C63 C64 118.2 . . ?
C63 C64 C65 115.7(7) . . ?
C63 C64 C70 124.0(6) . . ?
C65 C64 C70 120.3(6) . . ?
C60 C65 C64 122.2(6) . . ?
C60 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C62 C66 C67 101.5(13) . . ?
C62 C66 C68 113.5(15) . . ?
C62 C66 C69 116.0(14) . . ?
C62 C66 C67B 109.5(8) . . ?
C62 C66 C68B 110.6(7) . . ?
C62 C66 C69B 110.7(9) . . ?
C67 C66 C68 106.9(15) . . ?
C67 C66 C69 105.7(16) . . ?
C68 C66 C69 111.8(16) . . ?
C67B C66 C68B 117.4(9) . . ?
C67B C66 C69B 104.1(9) . . ?
C68B C66 C69B 104.2(9) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 C71 110.1(7) . . ?
C64 C70 C72 108.7(6) . . ?
C64 C70 C73 112.2(6) . . ?
C71 C70 C72 108.5(7) . . ?
C71 C70 C73 109.6(7) . . ?
C72 C70 C73 107.7(7) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C25 C74 C75 119.4(5) . . ?
C25 C74 C79 121.3(6) . . ?
C75 C74 C79 119.4(6) . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.5(6) . . ?
H75 C75 C76 118.8 . . ?
C75 C76 C77 116.4(6) . . ?
C75 C76 C80 122.3(6) . . ?
C77 C76 C80 121.3(6) . . ?
C76 C77 H77 118.7 . . ?
C76 C77 C78 122.5(6) . . ?
H77 C77 C78 118.7 . . ?
C77 C78 C79 119.0(6) . . ?
C77 C78 C84 123.2(7) . . ?
C79 C78 C84 117.8(7) . . ?
C74 C79 C78 120.2(7) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C76 C80 C81 107.7(9) . . ?
C76 C80 C82 109.0(11) . . ?
C76 C80 C83 107.7(10) . . ?
C76 C80 C81B 114.5(6) . . ?
C76 C80 C82B 111.3(7) . . ?
C76 C80 C83B 109.0(7) . . ?
C81 C80 C82 112.6(13) . . ?
C81 C80 C83 109.7(12) . . ?
C82 C80 C83 110.0(12) . . ?
C81B C80 C82B 107.2(8) . . ?
C81B C80 C83B 107.0(8) . . ?
C82B C80 C83B 107.5(8) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 C85 111.3(7) . . ?
C78 C84 C86 109.7(7) . . ?
C78 C84 C87 108.2(6) . . ?
C85 C84 C86 108.3(7) . . ?
C85 C84 C87 109.7(8) . . ?
C86 C84 C87 109.6(8) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C35 C88 C89 119.1(6) . . ?
C35 C88 C93 121.4(6) . . ?
C89 C88 C93 119.5(6) . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.3(7) . . ?
H89 C89 C90 119.8 . . ?
C89 C90 C91 118.3(6) . . ?
C89 C90 C98 119.3(7) . . ?
C91 C90 C98 122.3(7) . . ?
C90 C91 H91 118.4 . . ?
C90 C91 C92 123.3(6) . . ?
H91 C91 C92 118.4 . . ?
C91 C92 C93 115.2(6) . . ?
C91 C92 C94 120.6(6) . . ?
C93 C92 C94 124.1(6) . . ?
C88 C93 C92 123.3(6) . . ?
C88 C93 H93 118.3 . . ?
C92 C93 H93 118.3 . . ?
C92 C94 C95 105(4) . . ?
C92 C94 C96 115(4) . . ?
C92 C94 C97 111(4) . . ?
C92 C94 C95B 113.1(6) . . ?
C92 C94 C96B 108.4(6) . . ?
C92 C94 C97B 109.3(7) . . ?
C95 C94 C96 108(2) . . ?
C95 C94 C97 108(2) . . ?
C96 C94 C97 109(2) . . ?
C95B C94 C96B 107.9(7) . . ?
C95B C94 C97B 107.1(7) . . ?
C96B C94 C97B 111.0(7) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C90 C98 C99 109.6(7) . . ?
C90 C98 C100 107.4(7) . . ?
C90 C98 C101 113.2(8) . . ?
C90 C98 C99B 107.4(17) . . ?
C90 C98 C10A 120.3(18) . . ?
C90 C98 C10B 108.1(14) . . ?
C99 C98 C100 105.8(8) . . ?
C99 C98 C101 108.6(8) . . ?
C100 C98 C101 111.9(9) . . ?
C99B C98 C10A 107.6(17) . . ?
C99B C98 C10B 103.6(16) . . ?
C10A C98 C10B 108.6(17) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C30 C102 N9 177.2(16) . . ?
Zn O1 H1 117.3 . . ?
Zn O1 C103 125.4(10) . . ?
H1 O1 C103 117.3 . . ?
O1 C103 H10G 109.5 . . ?
O1 C103 H10H 109.5 . . ?
O1 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N3 Ni2 N4 89.6(3) . . ?
N3 Ni2 N1B 178.7(8) . . ?
N3 Ni2 N2B 88.3(4) . . ?
N4 Ni2 N1B 89.7(4) . . ?
N4 Ni2 N2B 176.6(7) . . ?
N1B Ni2 N2B 92.5(5) . . ?
Ni2 N1B C1B 128.0(8) . . ?
Ni2 N1B C4B 128.1(9) . . ?
C1B N1B C4B 103.8(10) . . ?
Ni2 N2B C6B 124.0(10) . . ?
Ni2 N2B C9B 127.1(8) . . ?
C6B N2B C9B 108.9(11) . . ?
C20 C1B N1B 124.2(10) . . ?
C20 C1B C2B 123.5(11) . . ?
N1B C1B C2B 112.0(11) . . ?
C1B C2B H2B 127.4 . . ?
C1B C2B C3B 105.1(12) . . ?
H2B C2B C3B 127.4 . . ?
C2B C3B H3B 125.4 . . ?
C2B C3B C4B 109.2(12) . . ?
H3B C3B C4B 125.4 . . ?
N1B C4B C3B 109.1(12) . . ?
N1B C4B C5B 120.7(13) . . ?
C3B C4B C5B 128.1(14) . . ?
C4B C5B C6B 122.9(15) . . ?
C4B C5B C43B 112.1(13) . . ?
C6B C5B C43B 123.3(15) . . ?
N2B C6B C5B 126.2(15) . . ?
N2B C6B C7B 109.8(13) . . ?
C5B C6B C7B 122.8(14) . . ?
C6B C7B H7B 126.4 . . ?
C6B C7B C8B 107.2(13) . . ?
H7B C7B C8B 126.4 . . ?
C7B C8B H8B 127.2 . . ?
C7B C8B C9B 105.5(13) . . ?
H8B C8B C9B 127.2 . . ?
C10 C9B N2B 127.5(11) . . ?
C10 C9B C8B 125.2(12) . . ?
N2B C9B C8B 107.3(11) . . ?
C5B C43B H43B 105.1 . . ?
C5B C43B S1B 114.2(12) . . ?
C5B C43B S2B 123.4(16) . . ?
H43B C43B S1B 105.1 . . ?
H43B C43B S2B 105.1 . . ?
S1B C43B S2B 102.3(11) . . ?
H44C C44B H44D 108.2 . . ?
H44C C44B C45B 109.7 . . ?
H44C C44B S1B 109.7 . . ?
H44D C44B C45B 109.7 . . ?
H44D C44B S1B 109.7 . . ?
C45B C44B S1B 109.6(12) . . ?
C44B C45B H45C 109.4 . . ?
C44B C45B H45D 109.4 . . ?
C44B C45B S2B 111.0(11) . . ?
H45C C45B H45D 108.0 . . ?
H45C C45B S2B 109.4 . . ?
H45D C45B S2B 109.4 . . ?
C43B S1B C44B 105.4(10) . . ?
C43B S2B C45B 106.2(10) . . ?
C52 C53B H53D 109.5 . . ?
C52 C53B H53E 109.5 . . ?
C52 C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52 C55B H55D 109.5 . . ?
C52 C55B H55E 109.5 . . ?
C52 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C66 C67B H67D 109.5 . . ?
C66 C67B H67E 109.5 . . ?
C66 C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C66 C68B H68D 109.5 . . ?
C66 C68B H68E 109.5 . . ?
C66 C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C66 C69B H69D 109.5 . . ?
C66 C69B H69E 109.5 . . ?
C66 C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C80 C81B H81D 109.5 . . ?
C80 C81B H81E 109.5 . . ?
C80 C81B H81F 109.5 . . ?
H81D C81B H81E 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C80 C82B H82D 109.5 . . ?
C80 C82B H82E 109.5 . . ?
C80 C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C80 C83B H83D 109.5 . . ?
C80 C83B H83E 109.5 . . ?
C80 C83B H83F 109.5 . . ?
H83D C83B H83E 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C94 C95B H95D 109.5 . . ?
C94 C95B H95E 109.5 . . ?
C94 C95B H95F 109.5 . . ?
H95D C95B H95E 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C94 C96B H96D 109.5 . . ?
C94 C96B H96E 109.5 . . ?
C94 C96B H96F 109.5 . . ?
H96D C96B H96E 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C94 C97B H97D 109.5 . . ?
C94 C97B H97E 109.5 . . ?
C94 C97B H97F 109.5 . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C98 C99B H99D 109.5 . . ?
C98 C99B H99E 109.5 . . ?
C98 C99B H99F 109.5 . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C98 C10A H10J 109.5 . . ?
C98 C10A H10K 109.5 . . ?
C98 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C98 C10B H10M 109.5 . . ?
C98 C10B H10N 109.5 . . ?
C98 C10B H10O 109.5 . . ?
H10M C10B H10N 109.5 . . ?
H10M C10B H10O 109.5 . . ?
H10N C10B H10O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1A C1A C2A 173.0(14) . . . . ?
Ni1 N1A C1A C20 -12(3) . . . . ?
C4A N1A C1A C2A -9(2) . . . . ?
C4A N1A C1A C20 166(2) . . . . ?
N1A C1A C2A C3A 8(2) . . . . ?
C20 C1A C2A C3A -167(2) . . . . ?
C1A C2A C3A C4A -3(3) . . . . ?
Ni1 N1A C4A C3A -175.0(15) . . . . ?
Ni1 N1A C4A C5A -1(3) . . . . ?
C1A N1A C4A C3A 7(2) . . . . ?
C1A N1A C4A C5A -180(2) . . . . ?
C2A C3A C4A N1A -2(3) . . . . ?
C2A C3A C4A C5A -176(2) . . . . ?
N1A C4A C5A C6A -18(4) . . . . ?
N1A C4A C5A C43A 178(2) . . . . ?
C3A C4A C5A C6A 155(2) . . . . ?
C3A C4A C5A C43A -9(4) . . . . ?
Ni1 N2A C6A C5A -6(4) . . . . ?
Ni1 N2A C6A C7A -172.9(18) . . . . ?
C9A N2A C6A C5A 173(2) . . . . ?
C9A N2A C6A C7A 7(3) . . . . ?
C4A C5A C6A N2A 21(3) . . . . ?
C4A C5A C6A C7A -173(2) . . . . ?
C43A C5A C6A N2A -173.9(19) . . . . ?
C43A C5A C6A C7A -8(3) . . . . ?
N2A C6A C7A C8A -16(3) . . . . ?
C5A C6A C7A C8A 177(2) . . . . ?
C6A C7A C8A C9A 18(2) . . . . ?
Ni1 N2A C9A C8A -174.5(17) . . . . ?
Ni1 N2A C9A C10 6(4) . . . . ?
C6A N2A C9A C8A 6(3) . . . . ?
C6A N2A C9A C10 -174(2) . . . . ?
C7A C8A C9A N2A -15(3) . . . . ?
C7A C8A C9A C10 164(2) . . . . ?
N2A C9A C10 C11 2(3) . . . . ?
N2A C9A C10 C46 -173.1(19) . . . . ?
C8A C9A C10 C11 -177.1(17) . . . . ?
C8A C9A C10 C46 8(3) . . . . ?
C9A C10 C11 N3 2(2) . . . . ?
C9A C10 C11 C12 172.1(17) . . . . ?
C46 C10 C11 N3 177.5(7) . . . . ?
C46 C10 C11 C12 -12.5(12) . . . . ?
C9B C10 C11 N3 -14(3) . . . . ?
C9B C10 C11 C12 156(2) . . . . ?
Ni1 N3 C11 C10 -14.0(11) . . . . ?
Ni1 N3 C11 C12 174.7(5) . . . . ?
C14 N3 C11 C10 172.3(8) . . . . ?
C14 N3 C11 C12 1.0(8) . . . . ?
Ni2 N3 C11 C10 -2.0(12) . . . . ?
Ni2 N3 C11 C12 -173.3(5) . . . . ?
N3 C11 C12 C13 -0.1(8) . . . . ?
C10 C11 C12 C13 -171.5(8) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
Ni1 N3 C14 C13 -174.7(5) . . . . ?
Ni1 N3 C14 C15 0.4(11) . . . . ?
C11 N3 C14 C13 -1.5(8) . . . . ?
C11 N3 C14 C15 173.5(7) . . . . ?
Ni2 N3 C14 C13 173.0(5) . . . . ?
Ni2 N3 C14 C15 -11.9(10) . . . . ?
C12 C13 C14 N3 1.5(8) . . . . ?
C12 C13 C14 C15 -173.7(7) . . . . ?
N3 C14 C15 C16 -6.8(11) . . . . ?
N3 C14 C15 C41 179.0(6) . . . . ?
C13 C14 C15 C16 167.6(6) . . . . ?
C13 C14 C15 C41 -6.5(10) . . . . ?
C14 C15 C16 N4 7.0(10) . . . . ?
C14 C15 C16 C17 -168.7(7) . . . . ?
C41 C15 C16 N4 -178.9(6) . . . . ?
C41 C15 C16 C17 5.4(10) . . . . ?
Ni1 N4 C16 C15 -1.0(10) . . . . ?
Ni1 N4 C16 C17 175.1(5) . . . . ?
C19 N4 C16 C15 -176.1(7) . . . . ?
C19 N4 C16 C17 0.1(8) . . . . ?
Ni2 N4 C16 C15 12.4(10) . . . . ?
Ni2 N4 C16 C17 -171.5(5) . . . . ?
N4 C16 C17 C18 0.2(8) . . . . ?
C15 C16 C17 C18 176.4(7) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
Ni1 N4 C19 C18 -175.5(5) . . . . ?
Ni1 N4 C19 C20 10.9(12) . . . . ?
C16 N4 C19 C18 -0.3(8) . . . . ?
C16 N4 C19 C20 -173.9(8) . . . . ?
Ni2 N4 C19 C18 171.1(5) . . . . ?
Ni2 N4 C19 C20 -2.5(12) . . . . ?
C17 C18 C19 N4 0.5(9) . . . . ?
C17 C18 C19 C20 173.9(8) . . . . ?
N4 C19 C20 C1A -3.0(17) . . . . ?
N4 C19 C20 C60 176.7(7) . . . . ?
N4 C19 C20 C1B 24(2) . . . . ?
C18 C19 C20 C1A -175.7(13) . . . . ?
C18 C19 C20 C60 4.0(12) . . . . ?
C18 C19 C20 C1B -148.9(19) . . . . ?
N1A C1A C20 C19 4(3) . . . . ?
N1A C1A C20 C60 -176.0(16) . . . . ?
C2A C1A C20 C19 177.8(15) . . . . ?
C2A C1A C20 C60 -2(3) . . . . ?
Zn N5 C21 C22 165.8(4) . . . . ?
Zn N5 C21 C40 -16.6(8) . . . . ?
C24 N5 C21 C22 -3.4(6) . . . . ?
C24 N5 C21 C40 174.2(5) . . . . ?
N5 C21 C22 C23 2.8(7) . . . . ?
C40 C21 C22 C23 -174.8(5) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
Zn N5 C24 C23 -166.5(4) . . . . ?
Zn N5 C24 C25 15.4(8) . . . . ?
C21 N5 C24 C23 2.8(6) . . . . ?
C21 N5 C24 C25 -175.4(5) . . . . ?
C22 C23 C24 N5 -1.1(7) . . . . ?
C22 C23 C24 C25 177.0(6) . . . . ?
N5 C24 C25 C26 -9.6(10) . . . . ?
N5 C24 C25 C74 170.0(5) . . . . ?
C23 C24 C25 C26 172.6(6) . . . . ?
C23 C24 C25 C74 -7.8(9) . . . . ?
Zn N6 C26 C25 1.8(10) . . . . ?
Zn N6 C26 C27 179.0(5) . . . . ?
C29 N6 C26 C25 -177.8(7) . . . . ?
C29 N6 C26 C27 -0.6(8) . . . . ?
C24 C25 C26 N6 0.5(11) . . . . ?
C24 C25 C26 C27 -176.2(6) . . . . ?
C74 C25 C26 N6 -179.1(6) . . . . ?
C74 C25 C26 C27 4.1(10) . . . . ?
N6 C26 C27 C28 -0.9(9) . . . . ?
C25 C26 C27 C28 176.3(7) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
Zn N6 C29 C28 -177.8(5) . . . . ?
Zn N6 C29 C30 2.3(12) . . . . ?
C26 N6 C29 C28 1.8(9) . . . . ?
C26 N6 C29 C30 -178.1(8) . . . . ?
C27 C28 C29 N6 -2.4(11) . . . . ?
C27 C28 C29 C30 177.5(9) . . . . ?
N6 C29 C30 C31 8.1(16) . . . . ?
N6 C29 C30 C102 -170.5(10) . . . . ?
C28 C29 C30 C31 -171.7(10) . . . . ?
C28 C29 C30 C102 9.7(16) . . . . ?
Zn N7 C31 C30 -12.7(12) . . . . ?
Zn N7 C31 C32 173.0(5) . . . . ?
C34 N7 C31 C30 175.4(8) . . . . ?
C34 N7 C31 C32 1.2(9) . . . . ?
C29 C30 C31 N7 -2.5(16) . . . . ?
C29 C30 C31 C32 170.8(10) . . . . ?
C102 C30 C31 N7 176.1(10) . . . . ?
C102 C30 C31 C32 -10.6(15) . . . . ?
N7 C31 C32 C33 -0.2(10) . . . . ?
C30 C31 C32 C33 -174.3(9) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
Zn N7 C34 C33 -173.6(5) . . . . ?
Zn N7 C34 C35 8.9(10) . . . . ?
C31 N7 C34 C33 -1.6(8) . . . . ?
C31 N7 C34 C35 -179.0(7) . . . . ?
C32 C33 C34 N7 1.5(9) . . . . ?
C32 C33 C34 C35 178.8(8) . . . . ?
N7 C34 C35 C36 -1.7(11) . . . . ?
N7 C34 C35 C88 176.4(6) . . . . ?
C33 C34 C35 C36 -178.6(7) . . . . ?
C33 C34 C35 C88 -0.6(11) . . . . ?
C34 C35 C36 N8 -2.8(11) . . . . ?
C34 C35 C36 C37 -179.6(6) . . . . ?
C88 C35 C36 N8 179.1(5) . . . . ?
C88 C35 C36 C37 2.3(9) . . . . ?
Zn N8 C36 C35 -0.7(8) . . . . ?
Zn N8 C36 C37 176.5(4) . . . . ?
C39 N8 C36 C35 -177.5(6) . . . . ?
C39 N8 C36 C37 -0.3(6) . . . . ?
N8 C36 C37 C38 0.6(7) . . . . ?
C35 C36 C37 C38 177.8(6) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
Zn N8 C39 C38 -176.8(4) . . . . ?
Zn N8 C39 C40 2.8(8) . . . . ?
C36 N8 C39 C38 -0.1(6) . . . . ?
C36 N8 C39 C40 179.4(5) . . . . ?
C37 C38 C39 N8 0.5(7) . . . . ?
C37 C38 C39 C40 -179.1(5) . . . . ?
N8 C39 C40 C21 6.1(9) . . . . ?
N8 C39 C40 C42 -177.4(5) . . . . ?
C38 C39 C40 C21 -174.4(5) . . . . ?
C38 C39 C40 C42 2.1(8) . . . . ?
N5 C21 C40 C39 1.3(9) . . . . ?
N5 C21 C40 C42 -175.2(5) . . . . ?
C22 C21 C40 C39 178.5(6) . . . . ?
C22 C21 C40 C42 2.1(8) . . . . ?
C4A C5A C43A S1A -128(2) . . . . ?
C4A C5A C43A S2A 104(2) . . . . ?
C6A C5A C43A S1A 68(2) . . . . ?
C6A C5A C43A S2A -60(2) . . . . ?
S1A C44A C45A S2A -24(3) . . . . ?
C5A C43A S1A C44A -153.2(17) . . . . ?
S2A C43A S1A C44A -16.4(16) . . . . ?
C45A C44A S1A C43A 26(3) . . . . ?
C5A C43A S2A C45A 138.5(16) . . . . ?
S1A C43A S2A C45A 4.5(16) . . . . ?
C44A C45A S2A C43A 12(3) . . . . ?
C9A C10 C46 C47 -77.4(17) . . . . ?
C9A C10 C46 C51 109.7(17) . . . . ?
C11 C10 C46 C47 106.7(10) . . . . ?
C11 C10 C46 C51 -66.1(12) . . . . ?
C9B C10 C46 C47 -61(3) . . . . ?
C9B C10 C46 C51 126(3) . . . . ?
C10 C46 C47 C48 -172.3(9) . . . . ?
C51 C46 C47 C48 0.6(14) . . . . ?
C46 C47 C48 C49 -0.9(15) . . . . ?
C46 C47 C48 C52 177.0(9) . . . . ?
C47 C48 C49 C50 0.9(16) . . . . ?
C52 C48 C49 C50 -177.0(9) . . . . ?
C48 C49 C50 C51 -0.5(16) . . . . ?
C48 C49 C50 C56 175.7(10) . . . . ?
C49 C50 C51 C46 0.1(16) . . . . ?
C56 C50 C51 C46 -176.1(9) . . . . ?
C10 C46 C51 C50 172.7(9) . . . . ?
C47 C46 C51 C50 -0.2(16) . . . . ?
C47 C48 C52 C53 -118.2(13) . . . . ?
C47 C48 C52 C54 2.5(16) . . . . ?
C47 C48 C52 C55 125.4(13) . . . . ?
C47 C48 C52 C53B -56.5(15) . . . . ?
C47 C48 C52 C54B 59.9(14) . . . . ?
C47 C48 C52 C55B -177.4(14) . . . . ?
C49 C48 C52 C53 59.7(14) . . . . ?
C49 C48 C52 C54 -179.6(13) . . . . ?
C49 C48 C52 C55 -56.7(15) . . . . ?
C49 C48 C52 C53B 121.4(13) . . . . ?
C49 C48 C52 C54B -122.2(13) . . . . ?
C49 C48 C52 C55B 0.5(16) . . . . ?
C49 C50 C56 C57 61.7(14) . . . . ?
C49 C50 C56 C58 -58.6(14) . . . . ?
C49 C50 C56 C59 -176.5(10) . . . . ?
C51 C50 C56 C57 -122.2(12) . . . . ?
C51 C50 C56 C58 117.5(12) . . . . ?
C51 C50 C56 C59 -0.4(15) . . . . ?
C1A C20 C60 C61 76.6(15) . . . . ?
C1A C20 C60 C65 -107.5(14) . . . . ?
C19 C20 C60 C61 -103.2(9) . . . . ?
C19 C20 C60 C65 72.7(11) . . . . ?
C1B C20 C60 C61 50(2) . . . . ?
C1B C20 C60 C65 -134(2) . . . . ?
C20 C60 C61 C62 172.9(8) . . . . ?
C65 C60 C61 C62 -3.1(13) . . . . ?
C60 C61 C62 C63 1.8(13) . . . . ?
C60 C61 C62 C66 -179.0(8) . . . . ?
C61 C62 C63 C64 -0.3(13) . . . . ?
C66 C62 C63 C64 -179.5(7) . . . . ?
C62 C63 C64 C65 0.1(12) . . . . ?
C62 C63 C64 C70 -178.9(8) . . . . ?
C20 C60 C65 C64 -172.9(8) . . . . ?
C61 C60 C65 C64 2.9(12) . . . . ?
C63 C64 C65 C60 -1.4(11) . . . . ?
C70 C64 C65 C60 177.6(7) . . . . ?
C61 C62 C66 C67 163.9(15) . . . . ?
C61 C62 C66 C68 -81.7(19) . . . . ?
C61 C62 C66 C69 50(2) . . . . ?
C61 C62 C66 C67B 105.9(12) . . . . ?
C61 C62 C66 C68B -123.2(10) . . . . ?
C61 C62 C66 C69B -8.2(12) . . . . ?
C63 C62 C66 C67 -17.0(16) . . . . ?
C63 C62 C66 C68 97.4(19) . . . . ?
C63 C62 C66 C69 -131(2) . . . . ?
C63 C62 C66 C67B -74.9(12) . . . . ?
C63 C62 C66 C68B 56.0(13) . . . . ?
C63 C62 C66 C69B 170.9(9) . . . . ?
C63 C64 C70 C71 -122.3(9) . . . . ?
C63 C64 C70 C72 119.0(8) . . . . ?
C63 C64 C70 C73 0.0(11) . . . . ?
C65 C64 C70 C71 58.6(10) . . . . ?
C65 C64 C70 C72 -60.1(9) . . . . ?
C65 C64 C70 C73 -179.1(8) . . . . ?
C24 C25 C74 C75 -82.0(8) . . . . ?
C24 C25 C74 C79 97.0(8) . . . . ?
C26 C25 C74 C75 97.7(8) . . . . ?
C26 C25 C74 C79 -83.4(8) . . . . ?
C25 C74 C75 C76 177.8(6) . . . . ?
C79 C74 C75 C76 -1.2(11) . . . . ?
C74 C75 C76 C77 0.0(10) . . . . ?
C74 C75 C76 C80 179.0(6) . . . . ?
C75 C76 C77 C78 0.6(11) . . . . ?
C80 C76 C77 C78 -178.4(7) . . . . ?
C76 C77 C78 C79 -0.1(12) . . . . ?
C76 C77 C78 C84 -178.4(7) . . . . ?
C25 C74 C79 C78 -177.3(7) . . . . ?
C75 C74 C79 C78 1.7(11) . . . . ?
C77 C78 C79 C74 -1.1(11) . . . . ?
C84 C78 C79 C74 177.3(7) . . . . ?
C75 C76 C80 C81 54.9(13) . . . . ?
C75 C76 C80 C82 177.3(12) . . . . ?
C75 C76 C80 C83 -63.3(12) . . . . ?
C75 C76 C80 C81B 2.3(11) . . . . ?
C75 C76 C80 C82B 124.0(9) . . . . ?
C75 C76 C80 C83B -117.6(8) . . . . ?
C77 C76 C80 C81 -126.2(12) . . . . ?
C77 C76 C80 C82 -3.7(14) . . . . ?
C77 C76 C80 C83 115.6(11) . . . . ?
C77 C76 C80 C81B -178.8(8) . . . . ?
C77 C76 C80 C82B -57.0(10) . . . . ?
C77 C76 C80 C83B 61.4(10) . . . . ?
C77 C78 C84 C85 -3.3(11) . . . . ?
C77 C78 C84 C86 -123.2(9) . . . . ?
C77 C78 C84 C87 117.3(9) . . . . ?
C79 C78 C84 C85 178.3(8) . . . . ?
C79 C78 C84 C86 58.5(9) . . . . ?
C79 C78 C84 C87 -61.0(10) . . . . ?
C34 C35 C88 C89 83.7(9) . . . . ?
C34 C35 C88 C93 -98.8(9) . . . . ?
C36 C35 C88 C89 -98.0(8) . . . . ?
C36 C35 C88 C93 79.5(9) . . . . ?
C35 C88 C89 C90 177.7(8) . . . . ?
C93 C88 C89 C90 0.1(12) . . . . ?
C88 C89 C90 C91 -1.4(13) . . . . ?
C88 C89 C90 C98 -178.8(8) . . . . ?
C89 C90 C91 C92 1.4(13) . . . . ?
C98 C90 C91 C92 178.7(8) . . . . ?
C90 C91 C92 C93 -0.2(12) . . . . ?
C90 C91 C92 C94 179.8(8) . . . . ?
C35 C88 C93 C92 -176.2(7) . . . . ?
C89 C88 C93 C92 1.3(13) . . . . ?
C91 C92 C93 C88 -1.3(12) . . . . ?
C94 C92 C93 C88 178.7(8) . . . . ?
C91 C92 C94 C95 105(4) . . . . ?
C91 C92 C94 C96 -14(4) . . . . ?
C91 C92 C94 C97 -139(4) . . . . ?
C91 C92 C94 C95B -176.5(8) . . . . ?
C91 C92 C94 C96B 63.8(10) . . . . ?
C91 C92 C94 C97B -57.3(10) . . . . ?
C93 C92 C94 C95 -75(4) . . . . ?
C93 C92 C94 C96 166(4) . . . . ?
C93 C92 C94 C97 41(4) . . . . ?
C93 C92 C94 C95B 3.5(12) . . . . ?
C93 C92 C94 C96B -116.2(9) . . . . ?
C93 C92 C94 C97B 122.7(9) . . . . ?
C89 C90 C98 C99 55.6(11) . . . . ?
C89 C90 C98 C100 -58.9(11) . . . . ?
C89 C90 C98 C101 177.0(10) . . . . ?
C89 C90 C98 C99B 115(2) . . . . ?
C89 C90 C98 C10A -9(3) . . . . ?
C89 C90 C98 C10B -134(2) . . . . ?
C91 C90 C98 C99 -121.7(10) . . . . ?
C91 C90 C98 C100 123.8(10) . . . . ?
C91 C90 C98 C101 -0.2(14) . . . . ?
C91 C90 C98 C99B -63(2) . . . . ?
C91 C90 C98 C10A 174(2) . . . . ?
C91 C90 C98 C10B 49(2) . . . . ?
C16 N4 Ni2 N3 -22.2(7) . . . . ?
C16 N4 Ni2 N1B 156.7(10) . . . . ?
C19 N4 Ni2 N3 168.3(7) . . . . ?
C19 N4 Ni2 N1B -12.8(10) . . . . ?
Ni2 N1B C1B C20 2(5) . . . . ?
Ni2 N1B C1B C2B 176(2) . . . . ?
C4B N1B C1B C20 178(3) . . . . ?
C4B N1B C1B C2B -8(4) . . . . ?
C19 C20 C1B N1B -24(4) . . . . ?
C19 C20 C1B C2B 163(3) . . . . ?
C60 C20 C1B N1B -176(2) . . . . ?
C60 C20 C1B C2B 11(4) . . . . ?
C20 C1B C2B C3B 178(3) . . . . ?
N1B C1B C2B C3B 5(4) . . . . ?
C1B C2B C3B C4B 1(4) . . . . ?
Ni2 N1B C4B C3B -176(2) . . . . ?
Ni2 N1B C4B C5B -11(5) . . . . ?
C1B N1B C4B C3B 9(4) . . . . ?
C1B N1B C4B C5B 174(3) . . . . ?
C2B C3B C4B N1B -7(4) . . . . ?
C2B C3B C4B C5B -170(4) . . . . ?
N1B C4B C5B C6B -14(5) . . . . ?
N1B C4B C5B C43B -180(3) . . . . ?
C3B C4B C5B C6B 148(4) . . . . ?
C3B C4B C5B C43B -18(5) . . . . ?
Ni2 N2B C6B C5B -3(5) . . . . ?
Ni2 N2B C6B C7B -172(2) . . . . ?
C9B N2B C6B C5B 174(3) . . . . ?
C9B N2B C6B C7B 6(4) . . . . ?
C4B C5B C6B N2B 22(5) . . . . ?
C4B C5B C6B C7B -172(3) . . . . ?
C43B C5B C6B N2B -174(3) . . . . ?
C43B C5B C6B C7B -7(5) . . . . ?
N2B C6B C7B C8B -10(4) . . . . ?
C5B C6B C7B C8B -179(3) . . . . ?
C6B C7B C8B C9B 11(4) . . . . ?
C11 C10 C9B N2B 15(5) . . . . ?
C11 C10 C9B C8B -162(3) . . . . ?
C46 C10 C9B N2B -177(3) . . . . ?
C46 C10 C9B C8B 5(5) . . . . ?
Ni2 N2B C9B C10 1(6) . . . . ?
Ni2 N2B C9B C8B 179(2) . . . . ?
C6B N2B C9B C10 -176(4) . . . . ?
C6B N2B C9B C8B 2(4) . . . . ?
C7B C8B C9B C10 170(4) . . . . ?
C7B C8B C9B N2B -8(4) . . . . ?
C4B C5B C43B S1B -163(2) . . . . ?
C4B C5B C43B S2B 72(3) . . . . ?
C6B C5B C43B S1B 31(4) . . . . ?
C6B C5B C43B S2B -94(3) . . . . ?
S1B C44B C45B S2B -19(5) . . . . ?
C5B C43B S1B C44B -154(3) . . . . ?
S2B C43B S1B C44B -19(2) . . . . ?
C45B C44B S1B C43B 25(4) . . . . ?
C5B C43B S2B C45B 139(3) . . . . ?
S1B C43B S2B C45B 9(3) . . . . ?
C44B C45B S2B C43B 7(5) . . . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.079



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pyridine and methanol'
####################################################################### 
# 
# 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_oxdp26
_database_code_depnum_ccdc_archive 'CCDC 1822191'
_audit_update_record             
;
2018-03-31 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H56 N6 S2'
_chemical_formula_sum            'C58 H56 N6 S2'
_chemical_formula_weight         901.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1190 0.1180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1430 0.1530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   36.962(8)
_cell_length_b                   14.668(3)
_cell_length_c                   40.822(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.783(2)
_cell_angle_gamma                90
_cell_volume                     22121(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21035
_cell_measurement_theta_min      4.6
_cell_measurement_theta_max      25.4

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             7648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6932
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS Station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42452
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         4.590
_diffrn_reflns_theta_max         25.787
_diffrn_reflns_theta_full        24.577
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             42452
_reflns_number_gt                28286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
'Refined as a 2-component twin.,SQUEEZE,Extensive disorder partially modelled for t-butyl groups'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1954P)²+264.5945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0293(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         42452
_refine_ls_number_parameters     2575
_refine_ls_number_restraints     11126
_refine_ls_R_factor_all          0.2409
_refine_ls_R_factor_gt           0.2034
_refine_ls_wR_factor_ref         0.5174
_refine_ls_wR_factor_gt          0.4944
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.6560(2) 0.0864(5) 0.26623(18) 0.0266(16) Uani 1 1 d D U . . .
H1NA H 0.642329 0.063538 0.250238 0.032 Uiso 1 1 calc R U . . .
N2A N 0.5951(2) -0.0366(5) 0.26153(18) 0.0267(16) Uani 1 1 d D U . . .
N3A N 0.5905(2) -0.0221(6) 0.1911(2) 0.0361(19) Uani 1 1 d D U . . .
H3NA H 0.606703 -0.005114 0.206196 0.043 Uiso 1 1 calc R U . . .
N4A N 0.6492(2) 0.1020(6) 0.19650(19) 0.0308(18) Uani 1 1 d D U . . .
N5A N 0.5444(3) -0.3378(7) 0.2730(3) 0.053(3) Uani 1 1 d D U . . .
N6A N 0.5443(4) -0.3292(8) 0.1705(3) 0.067(3) Uani 1 1 d D U . . .
C1A C 0.6879(2) 0.1269(6) 0.2625(2) 0.0276(19) Uani 1 1 d D U . . .
C2A C 0.7008(3) 0.1583(7) 0.2930(2) 0.035(2) Uani 1 1 d D U . . .
H2A H 0.722870 0.189829 0.297433 0.042 Uiso 1 1 calc R U . . .
C3A C 0.6754(3) 0.1348(7) 0.3154(2) 0.033(2) Uani 1 1 d D U . . .
H3A H 0.676286 0.149110 0.338073 0.039 Uiso 1 1 calc R U . . .
C4A C 0.6478(2) 0.0858(6) 0.2987(2) 0.0281(19) Uani 1 1 d D U . . .
C5A C 0.6176(2) 0.0395(6) 0.3115(2) 0.0312(19) Uani 1 1 d D U . . .
C6A C 0.5945(2) -0.0178(6) 0.2947(2) 0.0294(19) Uani 1 1 d D U . . .
C7A C 0.5647(2) -0.0675(8) 0.3092(2) 0.040(2) Uani 1 1 d D U . . .
H7A H 0.557327 -0.063927 0.331224 0.048 Uiso 1 1 calc R U . . .
C8A C 0.5495(3) -0.1197(7) 0.2849(2) 0.040(2) Uani 1 1 d D U . . .
H8A H 0.529881 -0.161070 0.286705 0.048 Uiso 1 1 calc R U . . .
C9A C 0.5696(2) -0.0992(6) 0.2557(2) 0.032(2) Uani 1 1 d D U . . .
C10A C 0.5636(3) -0.1451(6) 0.2246(2) 0.033(2) Uani 1 1 d D U . . .
C11A C 0.5668(3) -0.0932(7) 0.1941(2) 0.037(2) Uani 1 1 d D U . . .
C12A C 0.5463(3) -0.0990(8) 0.1651(2) 0.041(2) Uani 1 1 d D U . . .
H12A H 0.527522 -0.141649 0.160514 0.050 Uiso 1 1 calc R U . . .
C13A C 0.5581(3) -0.0317(8) 0.1441(2) 0.040(2) Uani 1 1 d D U . . .
H13A H 0.549563 -0.021309 0.122280 0.048 Uiso 1 1 calc R U . . .
C14A C 0.5853(3) 0.0184(7) 0.1614(2) 0.036(2) Uani 1 1 d D U . . .
C15A C 0.6058(3) 0.0927(7) 0.1495(2) 0.035(2) Uani 1 1 d D U . . .
C16A C 0.6355(2) 0.1307(6) 0.1653(2) 0.0309(19) Uani 1 1 d D U . . .
C17A C 0.6587(3) 0.2004(7) 0.1524(2) 0.035(2) Uani 1 1 d D U . . .
H17A H 0.655076 0.232982 0.132480 0.042 Uiso 1 1 calc R U . . .
C18A C 0.6863(3) 0.2101(7) 0.1744(2) 0.033(2) Uani 1 1 d D U . . .
H18A H 0.706259 0.250601 0.172718 0.040 Uiso 1 1 calc R U . . .
C19A C 0.6800(2) 0.1475(6) 0.2008(2) 0.0282(19) Uani 1 1 d D U . . .
C20A C 0.7034(2) 0.1406(6) 0.2303(2) 0.0291(19) Uani 1 1 d D U . . .
C21A C 0.7406(2) 0.1358(7) 0.2277(2) 0.033(2) Uani 1 1 d D U . . .
C22A C 0.8090(2) 0.1015(7) 0.2371(3) 0.039(2) Uani 1 1 d D U . . .
C23A C 0.8046(2) 0.1090(7) 0.2041(3) 0.043(2) Uani 1 1 d D U . . .
C24A C 0.8335(3) 0.0975(8) 0.1836(3) 0.051(3) Uani 1 1 d D U . . .
H24A H 0.830334 0.103967 0.160584 0.061 Uiso 1 1 calc R U . . .
C25A C 0.8669(3) 0.0764(9) 0.1975(4) 0.062(3) Uani 1 1 d D U . . .
H25A H 0.887001 0.068389 0.183885 0.075 Uiso 1 1 calc R U . . .
C26A C 0.8714(3) 0.0667(8) 0.2313(4) 0.057(3) Uani 1 1 d D U . . .
H26A H 0.894439 0.050709 0.240579 0.069 Uiso 1 1 calc R U . . .
C27A C 0.8430(2) 0.0799(7) 0.2511(3) 0.051(3) Uani 1 1 d D U . . .
H27A H 0.846195 0.074536 0.274224 0.061 Uiso 1 1 calc R U . . .
C28A C 0.5519(3) -0.2317(6) 0.2229(2) 0.039(2) Uani 1 1 d D U . . .
C29A C 0.5477(3) -0.2888(7) 0.2512(3) 0.043(3) Uani 1 1 d D U . . .
C30A C 0.5473(3) -0.2840(8) 0.1934(3) 0.047(3) Uani 1 1 d D U . . .
C31A C 0.6143(3) 0.0435(6) 0.3481(2) 0.035(2) Uani 1 1 d D U . . .
C32A C 0.5971(3) 0.1157(7) 0.3629(2) 0.041(2) Uani 1 1 d D U . . .
H32A H 0.589616 0.166246 0.349798 0.049 Uiso 1 1 calc R U . . .
C33A C 0.5903(3) 0.1174(7) 0.3960(2) 0.049(3) Uani 1 1 d D U . . .
C34A C 0.6020(4) 0.0413(8) 0.4143(3) 0.053(3) Uani 1 1 d D U . . .
H34A H 0.596857 0.039570 0.436999 0.064 Uiso 1 1 calc R U . . .
C35A C 0.6202(3) -0.0304(7) 0.4014(2) 0.049(3) Uani 1 1 d D U . . .
C36A C 0.6246(3) -0.0312(7) 0.3678(2) 0.039(2) Uani 1 1 d D U . . .
H36A H 0.634868 -0.083400 0.357832 0.047 Uiso 1 1 calc R U . . .
C37A C 0.5693(4) 0.1910(9) 0.4129(3) 0.074(4) Uani 1 1 d D U . . .
C38A C 0.5533(5) 0.2597(11) 0.3884(4) 0.084(6) Uani 0.879(18) 1 d D U P A 1
H38A H 0.539858 0.306453 0.400164 0.125 Uiso 0.879(18) 1 calc R U P A 1
H38B H 0.572819 0.288508 0.376486 0.125 Uiso 0.879(18) 1 calc R U P A 1
H38C H 0.536824 0.228235 0.372886 0.125 Uiso 0.879(18) 1 calc R U P A 1
C39A C 0.5939(5) 0.2413(14) 0.4375(5) 0.110(7) Uani 0.879(18) 1 d D U P A 1
H39A H 0.579992 0.288868 0.448301 0.164 Uiso 0.879(18) 1 calc R U P A 1
H39B H 0.603452 0.198178 0.453882 0.164 Uiso 0.879(18) 1 calc R U P A 1
H39C H 0.613943 0.269168 0.425963 0.164 Uiso 0.879(18) 1 calc R U P A 1
C40A C 0.5384(5) 0.1493(13) 0.4323(5) 0.105(7) Uani 0.879(18) 1 d D U P A 1
H40A H 0.525079 0.198058 0.443157 0.157 Uiso 0.879(18) 1 calc R U P A 1
H40B H 0.521877 0.116109 0.417349 0.157 Uiso 0.879(18) 1 calc R U P A 1
H40C H 0.548426 0.107258 0.448910 0.157 Uiso 0.879(18) 1 calc R U P A 1
C41A C 0.6321(4) -0.1139(8) 0.4215(3) 0.071(4) Uani 1 1 d D U . . .
C42A C 0.6557(13) -0.083(2) 0.4508(8) 0.098(10) Uani 0.33(2) 1 d D U P B 1
H42A H 0.642109 -0.040709 0.464227 0.148 Uiso 0.33(2) 1 calc R U P B 1
H42B H 0.662696 -0.136683 0.464083 0.148 Uiso 0.33(2) 1 calc R U P B 1
H42C H 0.677493 -0.053280 0.443065 0.148 Uiso 0.33(2) 1 calc R U P B 1
C43A C 0.5983(7) -0.161(3) 0.4342(11) 0.095(10) Uani 0.33(2) 1 d D U P B 1
H43A H 0.584801 -0.118378 0.447692 0.143 Uiso 0.33(2) 1 calc R U P B 1
H43B H 0.582855 -0.181086 0.415605 0.143 Uiso 0.33(2) 1 calc R U P B 1
H43C H 0.605507 -0.214185 0.447470 0.143 Uiso 0.33(2) 1 calc R U P B 1
C44A C 0.6530(14) -0.180(2) 0.4007(8) 0.097(10) Uani 0.33(2) 1 d D U P B 1
H44A H 0.637669 -0.199331 0.381905 0.145 Uiso 0.33(2) 1 calc R U P B 1
H44B H 0.674734 -0.150016 0.392831 0.145 Uiso 0.33(2) 1 calc R U P B 1
H44C H 0.659937 -0.233419 0.413849 0.145 Uiso 0.33(2) 1 calc R U P B 1
C45A C 0.5938(3) 0.1331(7) 0.1168(2) 0.038(2) Uani 1 1 d D U . . .
C46A C 0.5943(3) 0.0818(7) 0.0880(2) 0.037(2) Uani 1 1 d D U . . .
H46A H 0.603049 0.020918 0.088597 0.045 Uiso 1 1 calc R U . . .
C47A C 0.5820(3) 0.1201(7) 0.0583(2) 0.038(2) Uani 1 1 d D U . . .
C48A C 0.5686(3) 0.2082(7) 0.0587(3) 0.043(2) Uani 1 1 d D U . . .
H48A H 0.559655 0.233844 0.038681 0.052 Uiso 1 1 calc R U . . .
C49A C 0.5674(3) 0.2612(6) 0.0870(2) 0.042(2) Uani 1 1 d D U . . .
C50A C 0.5809(3) 0.2208(7) 0.1162(2) 0.038(2) Uani 1 1 d D U . . .
H50A H 0.581033 0.255073 0.135996 0.046 Uiso 1 1 calc R U . . .
C51A C 0.5833(3) 0.0680(7) 0.0257(2) 0.048(3) Uani 1 1 d D U . . .
C52A C 0.5992(4) -0.0273(8) 0.0299(3) 0.057(3) Uani 1 1 d D U . . .
H52A H 0.585242 -0.061474 0.045746 0.068 Uiso 1 1 calc R U . . .
H52B H 0.598256 -0.058967 0.008732 0.068 Uiso 1 1 calc R U . . .
H52C H 0.624473 -0.022644 0.037818 0.068 Uiso 1 1 calc R U . . .
C53A C 0.5443(3) 0.0606(12) 0.0121(3) 0.066(4) Uani 1 1 d D U . . .
H53A H 0.534022 0.121789 0.009441 0.079 Uiso 1 1 calc R U . . .
H53B H 0.544135 0.029604 -0.009141 0.079 Uiso 1 1 calc R U . . .
H53C H 0.529822 0.025599 0.027429 0.079 Uiso 1 1 calc R U . . .
C54A C 0.6053(4) 0.1208(10) 0.0009(3) 0.060(4) Uani 1 1 d D U . . .
H54A H 0.595194 0.182187 -0.001823 0.073 Uiso 1 1 calc R U . . .
H54B H 0.630541 0.125257 0.008924 0.073 Uiso 1 1 calc R U . . .
H54C H 0.604324 0.088933 -0.020162 0.073 Uiso 1 1 calc R U . . .
C55A C 0.5529(3) 0.3594(7) 0.0871(3) 0.050(3) Uani 1 1 d D U . . .
C56A C 0.5287(5) 0.3781(11) 0.0577(4) 0.095(6) Uani 1 1 d D U . . .
H56A H 0.541694 0.364263 0.037687 0.114 Uiso 1 1 calc R U . . .
H56B H 0.507029 0.339800 0.058514 0.114 Uiso 1 1 calc R U . . .
H56C H 0.521600 0.442473 0.057528 0.114 Uiso 1 1 calc R U . . .
C57A C 0.5850(4) 0.4241(9) 0.0865(5) 0.082(5) Uani 1 1 d D U . . .
H57A H 0.601094 0.412654 0.105573 0.098 Uiso 1 1 calc R U . . .
H57B H 0.598360 0.414142 0.066375 0.098 Uiso 1 1 calc R U . . .
H57C H 0.576408 0.487262 0.087014 0.098 Uiso 1 1 calc R U . . .
C58A C 0.5324(5) 0.3811(11) 0.1180(4) 0.089(5) Uani 1 1 d D U . . .
H58A H 0.548100 0.368973 0.137291 0.107 Uiso 1 1 calc R U . . .
H58B H 0.525332 0.445447 0.117749 0.107 Uiso 1 1 calc R U . . .
H58C H 0.510762 0.342774 0.118735 0.107 Uiso 1 1 calc R U . . .
S1A S 0.77081(7) 0.11940(19) 0.26054(7) 0.0368(6) Uani 1 1 d D U . . .
S2A S 0.76145(7) 0.1416(2) 0.18986(7) 0.0392(7) Uani 1 1 d D U . . .
N1B N 0.1544(2) -0.0961(5) 0.22754(18) 0.0288(17) Uani 1 1 d D U . . .
H1NB H 0.140817 -0.073590 0.242872 0.035 Uiso 1 1 calc R U . . .
N2B N 0.0931(2) 0.0233(5) 0.2299(2) 0.0316(18) Uani 1 1 d D U . . .
N3B N 0.0862(2) -0.0005(6) 0.2992(2) 0.0333(19) Uani 1 1 d D U . . .
H3NB H 0.102128 -0.016868 0.284655 0.040 Uiso 1 1 calc R U . . .
N4B N 0.1479(2) -0.1182(5) 0.29665(18) 0.0279(17) Uani 1 1 d D U . . .
N5B N 0.0449(3) 0.3262(7) 0.2197(3) 0.047(2) Uani 1 1 d D U . . .
N6B N 0.0373(3) 0.3049(8) 0.3215(3) 0.052(3) Uani 1 1 d D U . . .
C1B C 0.1863(2) -0.1374(6) 0.2329(2) 0.031(2) Uani 1 1 d D U . . .
C2B C 0.1996(3) -0.1649(7) 0.2026(2) 0.035(2) Uani 1 1 d D U . . .
H2B H 0.221722 -0.195995 0.199130 0.042 Uiso 1 1 calc R U . . .
C3B C 0.1745(2) -0.1382(7) 0.1791(2) 0.031(2) Uani 1 1 d D U . . .
H3B H 0.176179 -0.148106 0.156194 0.038 Uiso 1 1 calc R U . . .
C4B C 0.1461(2) -0.0942(6) 0.1943(2) 0.0296(19) Uani 1 1 d D U . . .
C5B C 0.1164(2) -0.0460(6) 0.1802(2) 0.0317(19) Uani 1 1 d D U . . .
C6B C 0.0924(2) 0.0065(6) 0.1960(2) 0.032(2) Uani 1 1 d D U . . .
C7B C 0.0625(3) 0.0582(7) 0.1807(2) 0.035(2) Uani 1 1 d D U . . .
H7B H 0.055160 0.057525 0.158181 0.042 Uiso 1 1 calc R U . . .
C8B C 0.0473(3) 0.1070(7) 0.2047(2) 0.038(2) Uani 1 1 d D U . . .
H8B H 0.027361 0.147643 0.202143 0.045 Uiso 1 1 calc R U . . .
C9B C 0.0667(2) 0.0861(6) 0.2346(2) 0.0307(19) Uani 1 1 d D U . . .
C10B C 0.0597(2) 0.1261(6) 0.2661(2) 0.032(2) Uani 1 1 d D U . . .
C11B C 0.0623(3) 0.0697(7) 0.2951(2) 0.039(2) Uani 1 1 d D U . . .
C12B C 0.0420(3) 0.0734(7) 0.3233(3) 0.041(2) Uani 1 1 d D U . . .
H12B H 0.023734 0.116927 0.327737 0.049 Uiso 1 1 calc R U . . .
C13B C 0.0531(3) 0.0014(8) 0.3438(3) 0.044(3) Uani 1 1 d D U . . .
H13B H 0.043027 -0.015066 0.364066 0.052 Uiso 1 1 calc R U . . .
C14B C 0.0822(3) -0.0418(7) 0.3286(2) 0.036(2) Uani 1 1 d D U . . .
C15B C 0.1041(3) -0.1139(7) 0.3409(2) 0.036(2) Uani 1 1 d D U . . .
C16B C 0.1341(3) -0.1478(7) 0.3270(2) 0.034(2) Uani 1 1 d D U . . .
C17B C 0.1594(3) -0.2117(7) 0.3411(2) 0.039(2) Uani 1 1 d D U . . .
H17B H 0.156763 -0.243036 0.361267 0.046 Uiso 1 1 calc R U . . .
C18B C 0.1873(3) -0.2199(7) 0.3212(2) 0.031(2) Uani 1 1 d D U . . .
H18B H 0.208122 -0.257001 0.324388 0.038 Uiso 1 1 calc R U . . .
C19B C 0.1790(2) -0.1605(6) 0.2939(2) 0.032(2) Uani 1 1 d D U . . .
C20B C 0.2027(2) -0.1483(6) 0.2657(2) 0.0282(19) Uani 1 1 d D U . . .
C21B C 0.2395(2) -0.1449(6) 0.2714(2) 0.033(2) Uani 1 1 d D U . . .
C22B C 0.3082(2) -0.1109(7) 0.2655(3) 0.052(3) Uani 1 1 d D U . . .
C23B C 0.3041(3) -0.1181(7) 0.2986(3) 0.053(3) Uani 1 1 d D U . . .
C24B C 0.3331(3) -0.1043(8) 0.3208(4) 0.064(3) Uani 1 1 d D U . . .
H24B H 0.330371 -0.110599 0.343794 0.077 Uiso 1 1 calc R U . . .
C25B C 0.3657(3) -0.0813(9) 0.3079(4) 0.074(4) Uani 1 1 d D U . . .
H25B H 0.385712 -0.067904 0.322271 0.088 Uiso 1 1 calc R U . . .
C26B C 0.3700(3) -0.0774(9) 0.2748(4) 0.074(4) Uani 1 1 d D U . . .
H26B H 0.393488 -0.066227 0.266843 0.089 Uiso 1 1 calc R U . . .
C27B C 0.3421(3) -0.0887(8) 0.2529(4) 0.061(3) Uani 1 1 d D U . . .
H27B H 0.345289 -0.081978 0.229974 0.073 Uiso 1 1 calc R U . . .
C28B C 0.0484(3) 0.2141(6) 0.2684(2) 0.040(2) Uani 1 1 d D U . . .
C29B C 0.0460(3) 0.2744(7) 0.2410(3) 0.037(2) Uani 1 1 d D U . . .
C30B C 0.0421(3) 0.2614(7) 0.2985(3) 0.040(2) Uani 1 1 d D U . . .
C31B C 0.1125(3) -0.0491(7) 0.1433(2) 0.035(2) Uani 1 1 d D U . . .
C32B C 0.0987(3) -0.1244(7) 0.1266(2) 0.042(2) Uani 1 1 d D U . . .
H32B H 0.093088 -0.177508 0.138743 0.050 Uiso 1 1 calc R U . . .
C33B C 0.0929(3) -0.1255(7) 0.0929(2) 0.046(2) Uani 1 1 d D U . . .
C34B C 0.1038(3) -0.0466(7) 0.0762(3) 0.046(3) Uani 1 1 d D U . . .
H34B H 0.101395 -0.046382 0.052944 0.055 Uiso 1 1 calc R U . . .
C35B C 0.1177(3) 0.0304(7) 0.0914(2) 0.049(3) Uani 1 1 d D U . . .
C36B C 0.1220(3) 0.0268(7) 0.1249(2) 0.041(2) Uani 1 1 d D U . . .
H36B H 0.131972 0.078374 0.135989 0.050 Uiso 1 1 calc R U . . .
C37B C 0.0744(3) -0.2032(8) 0.0749(3) 0.065(3) Uani 1 1 d D U . . .
C38B C 0.0620(5) -0.2779(10) 0.0980(4) 0.065(5) Uani 0.807(18) 1 d D U P C 1
H38D H 0.050161 -0.326687 0.085196 0.097 Uiso 0.807(18) 1 calc R U P C 1
H38E H 0.082959 -0.302665 0.110231 0.097 Uiso 0.807(18) 1 calc R U P C 1
H38F H 0.044813 -0.252276 0.113304 0.097 Uiso 0.807(18) 1 calc R U P C 1
C39B C 0.0994(6) -0.2464(14) 0.0506(5) 0.094(6) Uani 0.807(18) 1 d D U P C 1
H39D H 0.086813 -0.296587 0.039251 0.140 Uiso 0.807(18) 1 calc R U P C 1
H39E H 0.106600 -0.200620 0.034598 0.140 Uiso 0.807(18) 1 calc R U P C 1
H39F H 0.120989 -0.269970 0.062322 0.140 Uiso 0.807(18) 1 calc R U P C 1
C40B C 0.0400(4) -0.1674(13) 0.0567(5) 0.080(6) Uani 0.807(18) 1 d D U P C 1
H40D H 0.027931 -0.217826 0.044960 0.119 Uiso 0.807(18) 1 calc R U P C 1
H40E H 0.023518 -0.141486 0.072557 0.119 Uiso 0.807(18) 1 calc R U P C 1
H40F H 0.046679 -0.120277 0.040970 0.119 Uiso 0.807(18) 1 calc R U P C 1
C41B C 0.1289(3) 0.1158(8) 0.0725(3) 0.066(3) Uani 1 1 d D U . . .
C42B C 0.1193(8) 0.1071(16) 0.0363(3) 0.084(7) Uani 0.67(2) 1 d D U P D 1
H42D H 0.093160 0.097636 0.033301 0.126 Uiso 0.67(2) 1 calc R U P D 1
H42E H 0.126280 0.163045 0.024956 0.126 Uiso 0.67(2) 1 calc R U P D 1
H42F H 0.132245 0.055130 0.027161 0.126 Uiso 0.67(2) 1 calc R U P D 1
C43B C 0.1092(8) 0.1985(10) 0.0865(6) 0.092(7) Uani 0.67(2) 1 d D U P D 1
H43D H 0.115427 0.204200 0.109979 0.138 Uiso 0.67(2) 1 calc R U P D 1
H43E H 0.116713 0.253825 0.075122 0.138 Uiso 0.67(2) 1 calc R U P D 1
H43F H 0.083043 0.190295 0.083513 0.138 Uiso 0.67(2) 1 calc R U P D 1
C44B C 0.1694(4) 0.1307(18) 0.0786(7) 0.093(7) Uani 0.67(2) 1 d D U P D 1
H44D H 0.174614 0.135939 0.102212 0.140 Uiso 0.67(2) 1 calc R U P D 1
H44E H 0.182797 0.078891 0.069857 0.140 Uiso 0.67(2) 1 calc R U P D 1
H44F H 0.176832 0.186806 0.067652 0.140 Uiso 0.67(2) 1 calc R U P D 1
C45B C 0.0928(3) -0.1554(7) 0.3725(2) 0.037(2) Uani 1 1 d D U . . .
C46B C 0.0969(3) -0.1054(8) 0.4020(2) 0.044(3) Uani 1 1 d D U . . .
H46B H 0.106225 -0.045080 0.401576 0.053 Uiso 1 1 calc R U . . .
C47B C 0.0873(3) -0.1444(7) 0.4316(2) 0.046(3) Uani 1 1 d D U . . .
C48B C 0.0732(3) -0.2308(7) 0.4308(2) 0.040(2) Uani 1 1 d D U . . .
H48B H 0.066084 -0.257003 0.450891 0.048 Uiso 1 1 calc R U . . .
C49B C 0.0688(3) -0.2829(7) 0.4021(2) 0.039(2) Uani 1 1 d D U . . .
C50B C 0.0784(3) -0.2421(6) 0.3732(2) 0.035(2) Uani 1 1 d D U . . .
H50B H 0.074918 -0.274607 0.353214 0.041 Uiso 1 1 calc R U . . .
C51B C 0.0929(3) -0.0918(8) 0.4638(2) 0.055(3) Uani 1 1 d D U . . .
C52B C 0.1056(5) 0.0068(9) 0.4587(4) 0.080(5) Uani 1 1 d D U . . .
H52D H 0.128178 0.006733 0.446820 0.096 Uiso 1 1 calc R U . . .
H52E H 0.086987 0.040477 0.446093 0.096 Uiso 1 1 calc R U . . .
H52F H 0.109630 0.036120 0.480115 0.096 Uiso 1 1 calc R U . . .
C53B C 0.0582(4) -0.0873(15) 0.4822(4) 0.099(6) Uani 1 1 d D U . . .
H53D H 0.039566 -0.056151 0.468675 0.118 Uiso 1 1 calc R U . . .
H53E H 0.050007 -0.149240 0.487101 0.118 Uiso 1 1 calc R U . . .
H53F H 0.062323 -0.053589 0.502660 0.118 Uiso 1 1 calc R U . . .
C54B C 0.1223(4) -0.1399(11) 0.4842(4) 0.081(5) Uani 1 1 d D U . . .
H54D H 0.144618 -0.142216 0.471841 0.097 Uiso 1 1 calc R U . . .
H54E H 0.126759 -0.106452 0.504662 0.097 Uiso 1 1 calc R U . . .
H54F H 0.114443 -0.202103 0.489103 0.097 Uiso 1 1 calc R U . . .
C55B C 0.0537(3) -0.3796(7) 0.4035(2) 0.044(3) Uani 1 1 d D U . . .
C56B C 0.0236(4) -0.3864(11) 0.4281(4) 0.079(5) Uani 1 1 d D U . . .
H56D H 0.014394 -0.449088 0.428537 0.095 Uiso 1 1 calc R U . . .
H56E H 0.033132 -0.369818 0.449994 0.095 Uiso 1 1 calc R U . . .
H56F H 0.003879 -0.344832 0.421686 0.095 Uiso 1 1 calc R U . . .
C57B C 0.0840(4) -0.4451(10) 0.4139(4) 0.074(4) Uani 1 1 d D U . . .
H57D H 0.074446 -0.507333 0.414846 0.088 Uiso 1 1 calc R U . . .
H57E H 0.103341 -0.442514 0.398037 0.088 Uiso 1 1 calc R U . . .
H57F H 0.093812 -0.427645 0.435635 0.088 Uiso 1 1 calc R U . . .
C58B C 0.0384(4) -0.4097(11) 0.3699(3) 0.070(4) Uani 1 1 d D U . . .
H58D H 0.028939 -0.471840 0.371421 0.084 Uiso 1 1 calc R U . . .
H58E H 0.018890 -0.368274 0.362810 0.084 Uiso 1 1 calc R U . . .
H58F H 0.057684 -0.408083 0.353921 0.084 Uiso 1 1 calc R U . . .
S1B S 0.27007(7) -0.1284(2) 0.23979(8) 0.0428(7) Uani 1 1 d D U . . .
S2B S 0.26036(8) -0.1500(2) 0.30991(8) 0.0427(7) Uani 1 1 d D U . . .
N1C N 0.3337(2) 0.1395(6) 0.29232(19) 0.0318(18) Uani 1 1 d D U . . .
H1NC H 0.319019 0.139257 0.274952 0.038 Uiso 1 1 calc R U . . .
N2C N 0.2552(2) 0.1166(5) 0.28012(18) 0.0289(17) Uani 1 1 d D U . . .
N3C N 0.2617(2) 0.0907(6) 0.21172(18) 0.0275(17) Uani 1 1 d D U . . .
H3NC H 0.275951 0.105016 0.228579 0.033 Uiso 1 1 calc R U . . .
N4C N 0.3394(2) 0.1112(6) 0.22339(19) 0.0326(18) Uani 1 1 d D U . . .
N5C N 0.1343(3) 0.2278(8) 0.2834(2) 0.049(3) Uani 1 1 d D U . . .
N6C N 0.1371(3) 0.1980(6) 0.1803(2) 0.044(2) Uani 1 1 d D U . . .
C1C C 0.3696(3) 0.1539(6) 0.2916(2) 0.031(2) Uani 1 1 d D U . . .
C2C C 0.3828(3) 0.1508(7) 0.3243(2) 0.038(2) Uani 1 1 d D U . . .
H2C H 0.407138 0.160466 0.331558 0.045 Uiso 1 1 calc R U . . .
C3C C 0.3542(3) 0.1313(7) 0.3437(2) 0.038(2) Uani 1 1 d D U . . .
H3C H 0.355436 0.123202 0.366834 0.046 Uiso 1 1 calc R U . . .
C4C C 0.3232(2) 0.1253(7) 0.3238(2) 0.033(2) Uani 1 1 d D U . . .
C5C C 0.2878(2) 0.1063(6) 0.3331(2) 0.032(2) Uani 1 1 d D U . . .
C6C C 0.2572(2) 0.1001(6) 0.3138(2) 0.0305(19) Uani 1 1 d D U . . .
C7C C 0.2211(3) 0.0771(7) 0.3246(2) 0.034(2) Uani 1 1 d D U . . .
H7C H 0.214953 0.060759 0.346208 0.041 Uiso 1 1 calc R U . . .
C8C C 0.1981(3) 0.0829(7) 0.2985(2) 0.033(2) Uani 1 1 d D U . . .
H8C H 0.172803 0.072028 0.298072 0.040 Uiso 1 1 calc R U . . .
C9C C 0.2200(2) 0.1093(7) 0.2714(2) 0.0289(19) Uani 1 1 d D U . . .
C10C C 0.2044(2) 0.1272(6) 0.23903(19) 0.0268(18) Uani 1 1 d D U . . .
C11C C 0.2248(2) 0.0996(6) 0.2105(2) 0.0297(19) Uani 1 1 d D U . . .
C12C C 0.2123(2) 0.0708(8) 0.1798(2) 0.034(2) Uani 1 1 d D U . . .
H12C H 0.187799 0.069934 0.172209 0.041 Uiso 1 1 calc R U . . .
C13C C 0.2418(2) 0.0437(7) 0.1623(2) 0.031(2) Uani 1 1 d D U . . .
H13C H 0.241202 0.020985 0.140474 0.038 Uiso 1 1 calc R U . . .
C14C C 0.2729(2) 0.0559(7) 0.1825(2) 0.034(2) Uani 1 1 d D U . . .
C15C C 0.3091(2) 0.0421(7) 0.1745(2) 0.031(2) Uani 1 1 d D U . . .
C16C C 0.3391(2) 0.0655(8) 0.1934(2) 0.034(2) Uani 1 1 d D U . . .
C17C C 0.3758(2) 0.0544(8) 0.1829(2) 0.038(2) Uani 1 1 d D U . . .
H17C H 0.383385 0.024124 0.163717 0.046 Uiso 1 1 calc R U . . .
C18C C 0.3970(3) 0.0949(9) 0.2055(3) 0.044(3) Uani 1 1 d D U . . .
H18C H 0.422585 0.100016 0.205346 0.052 Uiso 1 1 calc R U . . .
C19C C 0.3737(2) 0.1297(7) 0.2304(2) 0.030(2) Uani 1 1 d D U . . .
C20C C 0.3875(2) 0.1729(7) 0.2610(2) 0.033(2) Uani 1 1 d D U . . .
C21C C 0.4187(2) 0.2245(7) 0.2608(2) 0.032(2) Uani 1 1 d D U . . .
C22C C 0.4703(2) 0.3375(7) 0.2766(2) 0.038(2) Uani 1 1 d D U . . .
C23C C 0.4700(3) 0.3364(7) 0.2433(3) 0.042(2) Uani 1 1 d D U . . .
C24C C 0.4946(3) 0.3869(8) 0.2259(3) 0.054(3) Uani 1 1 d D U . . .
H24C H 0.496113 0.381302 0.202824 0.065 Uiso 1 1 calc R U . . .
C25C C 0.5168(3) 0.4461(8) 0.2437(3) 0.050(3) Uani 1 1 d D U . . .
H25C H 0.531722 0.486728 0.232094 0.060 Uiso 1 1 calc R U . . .
C26C C 0.5184(3) 0.4488(8) 0.2773(3) 0.050(3) Uani 1 1 d D U . . .
H26C H 0.535626 0.485665 0.288811 0.061 Uiso 1 1 calc R U . . .
C27C C 0.4940(3) 0.3965(8) 0.2936(3) 0.051(3) Uani 1 1 d D U . . .
H27C H 0.493281 0.400242 0.316770 0.061 Uiso 1 1 calc R U . . .
C28C C 0.1707(2) 0.1643(6) 0.2358(2) 0.0288(19) Uani 1 1 d D U . . .
C29C C 0.1507(3) 0.1957(7) 0.2629(2) 0.037(2) Uani 1 1 d D U . . .
C30C C 0.1522(3) 0.1824(7) 0.2047(2) 0.034(2) Uani 1 1 d D U . . .
C31C C 0.2825(3) 0.0976(7) 0.3697(2) 0.038(2) Uani 1 1 d D U . . .
C32C C 0.2861(3) 0.1719(7) 0.3903(2) 0.036(2) Uani 1 1 d D U . . .
H32C H 0.293162 0.229182 0.381761 0.044 Uiso 1 1 calc R U . . .
C33C C 0.2794(3) 0.1636(7) 0.4237(2) 0.045(2) Uani 1 1 d D U . . .
C34C C 0.2674(4) 0.0780(7) 0.4348(3) 0.053(3) Uani 1 1 d D U . . .
H34C H 0.260893 0.072265 0.457083 0.063 Uiso 1 1 calc R U . . .
C35C C 0.2648(4) 0.0025(7) 0.4149(2) 0.057(3) Uani 1 1 d D U . . .
C36C C 0.2714(4) 0.0128(7) 0.3817(2) 0.045(3) Uani 1 1 d D U . . .
H36C H 0.268424 -0.037518 0.367235 0.054 Uiso 1 1 calc R U . . .
C37C C 0.2820(3) 0.2432(8) 0.4471(2) 0.057(3) Uani 1 1 d D U . . .
C38C C 0.2982(4) 0.3278(8) 0.4316(3) 0.052(3) Uani 1 1 d D U . . .
H38G H 0.299381 0.377336 0.447658 0.063 Uiso 1 1 calc R U . . .
H38H H 0.322701 0.313825 0.424427 0.063 Uiso 1 1 calc R U . . .
H38I H 0.283091 0.346437 0.412612 0.063 Uiso 1 1 calc R U . . .
C39C C 0.3056(4) 0.2193(10) 0.4770(3) 0.065(4) Uani 1 1 d D U . . .
H39G H 0.306938 0.271683 0.491887 0.078 Uiso 1 1 calc R U . . .
H39H H 0.295163 0.167074 0.488320 0.078 Uiso 1 1 calc R U . . .
H39I H 0.329997 0.203703 0.470070 0.078 Uiso 1 1 calc R U . . .
C40C C 0.2438(3) 0.2675(11) 0.4578(4) 0.070(4) Uani 1 1 d D U . . .
H40G H 0.245090 0.319011 0.473027 0.083 Uiso 1 1 calc R U . . .
H40H H 0.228822 0.284126 0.438466 0.083 Uiso 1 1 calc R U . . .
H40I H 0.233102 0.214786 0.468606 0.083 Uiso 1 1 calc R U . . .
C41C C 0.2498(4) -0.0883(8) 0.4275(3) 0.077(4) Uani 1 1 d D U . . .
C42C C 0.2105(5) -0.0788(16) 0.4349(8) 0.097(7) Uani 0.65(3) 1 d D U P E 1
H42G H 0.207501 -0.030174 0.451066 0.146 Uiso 0.65(3) 1 calc R U P E 1
H42H H 0.196692 -0.063550 0.414743 0.146 Uiso 0.65(3) 1 calc R U P E 1
H42I H 0.201551 -0.136388 0.443733 0.146 Uiso 0.65(3) 1 calc R U P E 1
C43C C 0.2565(7) -0.1634(9) 0.4023(5) 0.066(6) Uani 0.65(3) 1 d D U P E 1
H43G H 0.282397 -0.167250 0.398171 0.099 Uiso 0.65(3) 1 calc R U P E 1
H43H H 0.248035 -0.221955 0.410744 0.099 Uiso 0.65(3) 1 calc R U P E 1
H43I H 0.243176 -0.149117 0.381754 0.099 Uiso 0.65(3) 1 calc R U P E 1
C44C C 0.2725(9) -0.1164(17) 0.4580(5) 0.110(8) Uani 0.65(3) 1 d D U P E 1
H44G H 0.297932 -0.121978 0.452331 0.165 Uiso 0.65(3) 1 calc R U P E 1
H44H H 0.270123 -0.069991 0.475095 0.165 Uiso 0.65(3) 1 calc R U P E 1
H44I H 0.263779 -0.175097 0.466107 0.165 Uiso 0.65(3) 1 calc R U P E 1
C45C C 0.3152(3) 0.0002(6) 0.1417(2) 0.035(2) Uani 1 1 d D U . . .
C46C C 0.3290(3) -0.0895(6) 0.1397(2) 0.033(2) Uani 1 1 d D U . . .
H46C H 0.332831 -0.124888 0.158956 0.040 Uiso 1 1 calc R U . . .
C47C C 0.3370(3) -0.1260(6) 0.1088(2) 0.034(2) Uani 1 1 d D U . . .
C48C C 0.3283(3) -0.0746(6) 0.0815(2) 0.033(2) Uani 1 1 d D U . . .
H48C H 0.332981 -0.099876 0.060636 0.040 Uiso 1 1 calc R U . . .
C49C C 0.3133(3) 0.0119(6) 0.0825(2) 0.034(2) Uani 1 1 d D U . . .
C50C C 0.3070(3) 0.0486(7) 0.1135(2) 0.034(2) Uani 1 1 d D U . . .
H50C H 0.296955 0.107947 0.115093 0.040 Uiso 1 1 calc R U . . .
C51C C 0.3541(3) -0.2209(6) 0.1081(2) 0.041(2) Uani 1 1 d D U . . .
C52C C 0.3284(4) -0.2909(7) 0.1225(3) 0.051(3) Uani 1 1 d D U . . .
H52G H 0.323012 -0.273548 0.145011 0.061 Uiso 1 1 calc R U . . .
H52H H 0.305841 -0.292713 0.109201 0.061 Uiso 1 1 calc R U . . .
H52I H 0.339778 -0.351180 0.122493 0.061 Uiso 1 1 calc R U . . .
C53C C 0.3625(4) -0.2477(9) 0.0730(2) 0.057(3) Uani 1 1 d D U . . .
H53G H 0.378972 -0.202829 0.063774 0.068 Uiso 1 1 calc R U . . .
H53H H 0.373910 -0.308034 0.072952 0.068 Uiso 1 1 calc R U . . .
H53I H 0.339973 -0.249567 0.059660 0.068 Uiso 1 1 calc R U . . .
C54C C 0.3896(3) -0.2206(11) 0.1284(3) 0.061(3) Uani 1 1 d D U . . .
H54G H 0.384756 -0.203504 0.151043 0.073 Uiso 1 1 calc R U . . .
H54H H 0.400429 -0.281555 0.128050 0.073 Uiso 1 1 calc R U . . .
H54I H 0.406344 -0.176509 0.119077 0.073 Uiso 1 1 calc R U . . .
C55C C 0.3026(3) 0.0689(7) 0.0522(2) 0.041(2) Uani 1 1 d D U . . .
C56C C 0.3145(5) 0.0223(10) 0.0208(3) 0.069(4) Uani 1 1 d D U . . .
H56G H 0.340920 0.015635 0.021460 0.083 Uiso 1 1 calc R U . . .
H56H H 0.303244 -0.038063 0.019005 0.083 Uiso 1 1 calc R U . . .
H56I H 0.307048 0.059329 0.001780 0.083 Uiso 1 1 calc R U . . .
C57C C 0.3210(4) 0.1625(8) 0.0546(3) 0.057(3) Uani 1 1 d D U . . .
H57G H 0.347313 0.154578 0.055402 0.068 Uiso 1 1 calc R U . . .
H57H H 0.313876 0.199223 0.035387 0.068 Uiso 1 1 calc R U . . .
H57I H 0.313478 0.193557 0.074523 0.068 Uiso 1 1 calc R U . . .
C58C C 0.2615(3) 0.0789(10) 0.0509(3) 0.057(3) Uani 1 1 d D U . . .
H58G H 0.253715 0.108779 0.070904 0.068 Uiso 1 1 calc R U . . .
H58H H 0.254167 0.115860 0.031799 0.068 Uiso 1 1 calc R U . . .
H58I H 0.250363 0.018468 0.049023 0.068 Uiso 1 1 calc R U . . .
S1C S 0.43862(8) 0.27207(19) 0.29605(7) 0.0387(7) Uani 1 1 d D U . . .
S2C S 0.43745(8) 0.2630(2) 0.22507(7) 0.0440(7) Uani 1 1 d D U . . .
N1D N 0.6634(2) 0.3538(5) 0.28807(17) 0.0283(17) Uani 1 1 d D U . . .
H1ND H 0.678451 0.356815 0.271806 0.034 Uiso 1 1 calc R U . . .
N2D N 0.7411(2) 0.3769(5) 0.28105(17) 0.0291(17) Uani 1 1 d D U . . .
N3D N 0.73501(19) 0.4001(5) 0.21205(18) 0.0270(16) Uani 1 1 d D U . . .
H3ND H 0.720743 0.383049 0.227792 0.032 Uiso 1 1 calc R U . . .
N4D N 0.6574(2) 0.3773(6) 0.2187(2) 0.0322(18) Uani 1 1 d D U . . .
N5D N 0.8620(3) 0.2630(8) 0.2903(2) 0.048(2) Uani 1 1 d D U . . .
N6D N 0.8585(3) 0.2993(7) 0.1873(3) 0.053(3) Uani 1 1 d D U . . .
C1D C 0.6279(2) 0.3359(6) 0.28507(19) 0.0284(19) Uani 1 1 d D U . . .
C2D C 0.6129(3) 0.3401(7) 0.3163(2) 0.037(2) Uani 1 1 d D U . . .
H2D H 0.588360 0.330002 0.321374 0.044 Uiso 1 1 calc R U . . .
C3D C 0.6407(3) 0.3616(7) 0.3378(2) 0.038(2) Uani 1 1 d D U . . .
H3D H 0.638602 0.371239 0.360682 0.046 Uiso 1 1 calc R U . . .
C4D C 0.6726(3) 0.3668(7) 0.3207(2) 0.035(2) Uani 1 1 d D U . . .
C5D C 0.7081(2) 0.3860(7) 0.3324(2) 0.034(2) Uani 1 1 d D U . . .
C6D C 0.7389(3) 0.3909(7) 0.3149(2) 0.036(2) Uani 1 1 d D U . . .
C7D C 0.7750(3) 0.4123(8) 0.3283(2) 0.039(2) Uani 1 1 d D U . . .
H7D H 0.781284 0.427278 0.350388 0.047 Uiso 1 1 calc R U . . .
C8D C 0.7978(3) 0.4067(7) 0.3032(2) 0.040(2) Uani 1 1 d D U . . .
H8D H 0.823176 0.416635 0.304394 0.048 Uiso 1 1 calc R U . . .
C9D C 0.7768(2) 0.3832(7) 0.2747(2) 0.033(2) Uani 1 1 d D U . . .
C10D C 0.7913(2) 0.3665(6) 0.2429(2) 0.0296(19) Uani 1 1 d D U . . .
C11D C 0.7719(2) 0.3947(7) 0.2134(2) 0.031(2) Uani 1 1 d D U . . .
C12D C 0.7845(3) 0.4264(9) 0.1841(3) 0.045(3) Uani 1 1 d D U . . .
H12D H 0.809140 0.430088 0.178242 0.054 Uiso 1 1 calc R U . . .
C13D C 0.7547(3) 0.4521(8) 0.1645(2) 0.038(2) Uani 1 1 d D U . . .
H13D H 0.755219 0.476173 0.142950 0.046 Uiso 1 1 calc R U . . .
C14D C 0.7236(2) 0.4356(7) 0.1828(2) 0.035(2) Uani 1 1 d D U . . .
C15D C 0.6874(2) 0.4478(7) 0.1719(2) 0.035(2) Uani 1 1 d D U . . .
C16D C 0.6572(2) 0.4239(8) 0.1884(2) 0.037(2) Uani 1 1 d D U . . .
C17D C 0.6205(3) 0.4333(9) 0.1766(3) 0.050(3) Uani 1 1 d D U . . .
H17D H 0.612678 0.462789 0.156941 0.060 Uiso 1 1 calc R U . . .
C18D C 0.5995(3) 0.3937(9) 0.1980(2) 0.046(3) Uani 1 1 d D U . . .
H18D H 0.573905 0.388653 0.196562 0.056 Uiso 1 1 calc R U . . .
C19D C 0.6233(2) 0.3598(8) 0.2238(2) 0.037(2) Uani 1 1 d D U . . .
C20D C 0.6098(2) 0.3163(6) 0.25361(19) 0.0278(19) Uani 1 1 d D U . . .
C21D C 0.5811(2) 0.2578(6) 0.2508(2) 0.032(2) Uani 1 1 d D U . . .
C22D C 0.5292(3) 0.1430(6) 0.2620(2) 0.037(2) Uani 1 1 d D U . . .
C23D C 0.5328(3) 0.1394(7) 0.2293(2) 0.040(2) Uani 1 1 d D U . . .
C24D C 0.5120(3) 0.0803(9) 0.2102(3) 0.059(3) Uani 1 1 d D U . . .
H24D H 0.515188 0.077343 0.187235 0.071 Uiso 1 1 calc R U . . .
C25D C 0.4867(3) 0.0259(8) 0.2245(3) 0.057(3) Uani 1 1 d D U . . .
H25D H 0.472150 -0.014543 0.211483 0.069 Uiso 1 1 calc R U . . .
C26D C 0.4827(3) 0.0308(8) 0.2577(3) 0.058(3) Uani 1 1 d D U . . .
H26D H 0.465224 -0.006946 0.267622 0.069 Uiso 1 1 calc R U . . .
C27D C 0.5029(3) 0.0879(7) 0.2768(3) 0.047(3) Uani 1 1 d D U . . .
H27D H 0.499411 0.090991 0.299714 0.057 Uiso 1 1 calc R U . . .
C28D C 0.8254(2) 0.3313(7) 0.2409(2) 0.035(2) Uani 1 1 d D U . . .
C29D C 0.8449(3) 0.2956(8) 0.2694(2) 0.037(2) Uani 1 1 d D U . . .
C30D C 0.8433(3) 0.3150(7) 0.2106(2) 0.039(2) Uani 1 1 d D U . . .
C31D C 0.7132(3) 0.3956(7) 0.3688(2) 0.041(2) Uani 1 1 d D U . . .
C32D C 0.7094(4) 0.3217(8) 0.3892(2) 0.046(3) Uani 1 1 d D U . . .
H32D H 0.702385 0.264591 0.380074 0.055 Uiso 1 1 calc R U . . .
C33D C 0.7157(4) 0.3286(8) 0.4230(2) 0.057(3) Uani 1 1 d D U . . .
C34D C 0.7296(4) 0.4127(8) 0.4344(3) 0.059(3) Uani 1 1 d D U . . .
H34D H 0.737524 0.416676 0.456709 0.071 Uiso 1 1 calc R U . . .
C35D C 0.7326(4) 0.4897(7) 0.4152(3) 0.058(3) Uani 1 1 d D U . . .
C36D C 0.7250(4) 0.4791(8) 0.3818(2) 0.048(3) Uani 1 1 d D U . . .
H36D H 0.727893 0.529661 0.367579 0.057 Uiso 1 1 calc R U . . .
C37D C 0.7138(4) 0.2482(8) 0.4458(3) 0.069(4) Uani 1 1 d D U . . .
C38D C 0.6971(5) 0.1658(10) 0.4287(4) 0.088(5) Uani 1 1 d D U . . .
H38J H 0.696221 0.114716 0.444179 0.106 Uiso 1 1 calc R U . . .
H38K H 0.672454 0.180663 0.420867 0.106 Uiso 1 1 calc R U . . .
H38L H 0.711742 0.148697 0.410113 0.106 Uiso 1 1 calc R U . . .
C39D C 0.6895(5) 0.2752(13) 0.4737(4) 0.093(5) Uani 1 1 d D U . . .
H39J H 0.687720 0.224180 0.489076 0.112 Uiso 1 1 calc R U . . .
H39K H 0.699946 0.328188 0.485201 0.112 Uiso 1 1 calc R U . . .
H39L H 0.665388 0.290634 0.464820 0.112 Uiso 1 1 calc R U . . .
C40D C 0.7517(4) 0.2239(12) 0.4591(3) 0.083(5) Uani 1 1 d D U . . .
H40J H 0.750202 0.171570 0.473873 0.099 Uiso 1 1 calc R U . . .
H40K H 0.767084 0.208513 0.440774 0.099 Uiso 1 1 calc R U . . .
H40L H 0.761990 0.276185 0.471034 0.099 Uiso 1 1 calc R U . . .
C41D C 0.7501(4) 0.5784(8) 0.4274(3) 0.074(4) Uani 1 1 d D U . . .
C42D C 0.7909(4) 0.5636(13) 0.4309(5) 0.109(6) Uani 1 1 d D U . . .
H42J H 0.795889 0.513460 0.446226 0.131 Uiso 1 1 calc R U . . .
H42K H 0.800500 0.548315 0.409443 0.131 Uiso 1 1 calc R U . . .
H42L H 0.802482 0.619400 0.439184 0.131 Uiso 1 1 calc R U . . .
C43D C 0.7440(6) 0.6568(9) 0.4033(4) 0.092(6) Uani 1 1 d D U . . .
H43J H 0.754249 0.640790 0.382185 0.111 Uiso 1 1 calc R U . . .
H43K H 0.718005 0.668164 0.400249 0.111 Uiso 1 1 calc R U . . .
H43L H 0.755926 0.711811 0.411954 0.111 Uiso 1 1 calc R U . . .
C44D C 0.7347(7) 0.5988(15) 0.4609(4) 0.130(8) Uani 1 1 d D U . . .
H44J H 0.739206 0.546799 0.475482 0.156 Uiso 1 1 calc R U . . .
H44K H 0.746538 0.653216 0.470145 0.156 Uiso 1 1 calc R U . . .
H44L H 0.708617 0.609570 0.458439 0.156 Uiso 1 1 calc R U . . .
C45D C 0.6819(3) 0.4914(6) 0.1388(2) 0.033(2) Uani 1 1 d D U . . .
C46D C 0.6682(3) 0.5808(7) 0.1352(2) 0.037(2) Uani 1 1 d D U . . .
H46D H 0.663695 0.616609 0.154065 0.044 Uiso 1 1 calc R U . . .
C47D C 0.6612(3) 0.6165(6) 0.1037(2) 0.040(2) Uani 1 1 d D U . . .
C48D C 0.6697(3) 0.5640(7) 0.0775(2) 0.043(3) Uani 1 1 d D U . . .
H48D H 0.665399 0.588706 0.056204 0.051 Uiso 1 1 calc R U . . .
C49D C 0.6841(3) 0.4770(6) 0.0798(2) 0.041(2) Uani 1 1 d D U . . .
C50D C 0.6899(3) 0.4407(7) 0.1112(2) 0.038(2) Uani 1 1 d D U . . .
H50D H 0.699367 0.380849 0.113717 0.045 Uiso 1 1 calc R U . . .
C51D C 0.6445(3) 0.7127(7) 0.1009(2) 0.050(3) Uani 1 1 d D U . . .
C52D C 0.6437(16) 0.757(2) 0.1346(6) 0.067(10) Uani 0.190(16) 1 d D U P F 1
H52J H 0.629322 0.718978 0.149164 0.101 Uiso 0.190(16) 1 calc R U P F 1
H52K H 0.668413 0.762349 0.143752 0.101 Uiso 0.190(16) 1 calc R U P F 1
H52L H 0.632724 0.817477 0.132684 0.101 Uiso 0.190(16) 1 calc R U P F 1
C53D C 0.6667(12) 0.7704(18) 0.0781(12) 0.062(9) Uani 0.190(16) 1 d D U P F 1
H53J H 0.667031 0.741308 0.056485 0.092 Uiso 0.190(16) 1 calc R U P F 1
H53K H 0.655782 0.831087 0.075982 0.092 Uiso 0.190(16) 1 calc R U P F 1
H53L H 0.691471 0.775959 0.087051 0.092 Uiso 0.190(16) 1 calc R U P F 1
C54D C 0.6058(7) 0.705(2) 0.0873(13) 0.057(9) Uani 0.190(16) 1 d D U P F 1
H54J H 0.591528 0.667811 0.102126 0.085 Uiso 0.190(16) 1 calc R U P F 1
H54K H 0.595089 0.766099 0.085517 0.085 Uiso 0.190(16) 1 calc R U P F 1
H54L H 0.605789 0.676518 0.065643 0.085 Uiso 0.190(16) 1 calc R U P F 1
C55D C 0.6955(3) 0.4191(7) 0.0505(2) 0.058(3) Uani 1 1 d D U . . .
C56D C 0.6841(7) 0.4669(13) 0.0185(3) 0.091(6) Uani 0.88(2) 1 d D U P G 1
H56J H 0.695827 0.526739 0.017525 0.137 Uiso 0.88(2) 1 calc R U P G 1
H56K H 0.691375 0.429835 -0.000157 0.137 Uiso 0.88(2) 1 calc R U P G 1
H56L H 0.657748 0.474825 0.017588 0.137 Uiso 0.88(2) 1 calc R U P G 1
C57D C 0.6773(5) 0.3270(8) 0.0518(4) 0.072(5) Uani 0.88(2) 1 d D U P G 1
H57J H 0.650992 0.335084 0.051426 0.107 Uiso 0.88(2) 1 calc R U P G 1
H57K H 0.684143 0.290564 0.032844 0.107 Uiso 0.88(2) 1 calc R U P G 1
H57L H 0.685023 0.295468 0.072024 0.107 Uiso 0.88(2) 1 calc R U P G 1
C58D C 0.7365(3) 0.4108(12) 0.0510(4) 0.070(5) Uani 0.88(2) 1 d D U P G 1
H58J H 0.747321 0.471740 0.050157 0.106 Uiso 0.88(2) 1 calc R U P G 1
H58K H 0.744782 0.380106 0.071239 0.106 Uiso 0.88(2) 1 calc R U P G 1
H58L H 0.743902 0.375202 0.032059 0.106 Uiso 0.88(2) 1 calc R U P G 1
S1D S 0.55814(8) 0.21437(19) 0.28447(7) 0.0366(6) Uani 1 1 d D U . . .
S2D S 0.56537(8) 0.2126(2) 0.21339(7) 0.0467(8) Uani 1 1 d D U . . .
C38W C 0.5301(8) 0.193(5) 0.400(2) 0.093(11) Uani 0.121(18) 1 d D U P A 2
H38M H 0.516932 0.241416 0.411268 0.140 Uiso 0.121(18) 1 calc R U P A 2
H38N H 0.529574 0.205643 0.376400 0.140 Uiso 0.121(18) 1 calc R U P A 2
H38O H 0.518610 0.134291 0.404039 0.140 Uiso 0.121(18) 1 calc R U P A 2
C39W C 0.5864(19) 0.2843(13) 0.407(2) 0.079(10) Uani 0.121(18) 1 d D U P A 2
H39M H 0.572641 0.331569 0.417874 0.119 Uiso 0.121(18) 1 calc R U P A 2
H39N H 0.611487 0.284338 0.415379 0.119 Uiso 0.121(18) 1 calc R U P A 2
H39O H 0.586128 0.296562 0.383187 0.119 Uiso 0.121(18) 1 calc R U P A 2
C40W C 0.569(3) 0.175(5) 0.4499(5) 0.097(11) Uani 0.121(18) 1 d D U P A 2
H40M H 0.555672 0.223706 0.460302 0.145 Uiso 0.121(18) 1 calc R U P A 2
H40N H 0.558264 0.116066 0.454419 0.145 Uiso 0.121(18) 1 calc R U P A 2
H40O H 0.594415 0.175519 0.458622 0.145 Uiso 0.121(18) 1 calc R U P A 2
C42W C 0.6261(9) -0.0995(17) 0.4576(3) 0.097(7) Uani 0.67(2) 1 d D U P B 2
H42M H 0.639440 -0.045329 0.465181 0.146 Uiso 0.67(2) 1 calc R U P B 2
H42N H 0.600240 -0.091015 0.461115 0.146 Uiso 0.67(2) 1 calc R U P B 2
H42O H 0.634831 -0.152963 0.469923 0.146 Uiso 0.67(2) 1 calc R U P B 2
C43W C 0.6119(8) -0.1976(10) 0.4085(7) 0.104(8) Uani 0.67(2) 1 d D U P B 2
H43M H 0.616328 -0.204955 0.385145 0.157 Uiso 0.67(2) 1 calc R U P B 2
H43N H 0.620492 -0.251802 0.420466 0.157 Uiso 0.67(2) 1 calc R U P B 2
H43O H 0.585900 -0.189854 0.411658 0.157 Uiso 0.67(2) 1 calc R U P B 2
C44W C 0.6727(4) -0.1282(19) 0.4162(7) 0.093(7) Uani 0.67(2) 1 d D U P B 2
H44M H 0.676625 -0.137478 0.392761 0.139 Uiso 0.67(2) 1 calc R U P B 2
H44N H 0.686177 -0.074305 0.423801 0.139 Uiso 0.67(2) 1 calc R U P B 2
H44O H 0.681147 -0.181840 0.428470 0.139 Uiso 0.67(2) 1 calc R U P B 2
C38X C 0.0912(14) -0.2941(11) 0.0861(13) 0.070(9) Uani 0.193(18) 1 d D U P C 2
H38P H 0.079148 -0.344440 0.074374 0.105 Uiso 0.193(18) 1 calc R U P C 2
H38Q H 0.117072 -0.294418 0.081432 0.105 Uiso 0.193(18) 1 calc R U P C 2
H38R H 0.088200 -0.301550 0.109732 0.105 Uiso 0.193(18) 1 calc R U P C 2
C39X C 0.0801(16) -0.195(3) 0.0380(4) 0.078(10) Uani 0.193(18) 1 d D U P C 2
H39P H 0.067941 -0.245684 0.026520 0.118 Uiso 0.193(18) 1 calc R U P C 2
H39Q H 0.069849 -0.137094 0.029958 0.118 Uiso 0.193(18) 1 calc R U P C 2
H39R H 0.106022 -0.196611 0.033776 0.118 Uiso 0.193(18) 1 calc R U P C 2
C40X C 0.0341(5) -0.205(3) 0.0810(13) 0.071(9) Uani 0.193(18) 1 d D U P C 2
H40P H 0.022851 -0.255843 0.069004 0.106 Uiso 0.193(18) 1 calc R U P C 2
H40Q H 0.030340 -0.212126 0.104487 0.106 Uiso 0.193(18) 1 calc R U P C 2
H40R H 0.023148 -0.147427 0.073397 0.106 Uiso 0.193(18) 1 calc R U P C 2
C42X C 0.0987(10) 0.142(3) 0.0477(10) 0.080(9) Uani 0.33(2) 1 d D U P D 2
H42P H 0.094336 0.090769 0.032526 0.120 Uiso 0.33(2) 1 calc R U P D 2
H42Q H 0.076499 0.154686 0.059389 0.120 Uiso 0.33(2) 1 calc R U P D 2
H42R H 0.105904 0.195656 0.035479 0.120 Uiso 0.33(2) 1 calc R U P D 2
C43X C 0.1357(14) 0.1944(14) 0.0961(7) 0.082(9) Uani 0.33(2) 1 d D U P D 2
H43P H 0.113607 0.206939 0.108019 0.123 Uiso 0.33(2) 1 calc R U P D 2
H43Q H 0.155310 0.178294 0.111740 0.123 Uiso 0.33(2) 1 calc R U P D 2
H43R H 0.142507 0.248840 0.083810 0.123 Uiso 0.33(2) 1 calc R U P D 2
C44X C 0.1631(10) 0.096(2) 0.0539(12) 0.094(9) Uani 0.33(2) 1 d D U P D 2
H44P H 0.158510 0.044967 0.038693 0.142 Uiso 0.33(2) 1 calc R U P D 2
H44Q H 0.169938 0.149980 0.041488 0.142 Uiso 0.33(2) 1 calc R U P D 2
H44R H 0.182742 0.079434 0.069418 0.142 Uiso 0.33(2) 1 calc R U P D 2
C42Y C 0.2108(7) -0.098(3) 0.4127(12) 0.094(10) Uani 0.35(3) 1 d D U P E 2
H42S H 0.195934 -0.046851 0.420086 0.140 Uiso 0.35(3) 1 calc R U P E 2
H42T H 0.211466 -0.097228 0.388718 0.140 Uiso 0.35(3) 1 calc R U P E 2
H42U H 0.200213 -0.155419 0.419960 0.140 Uiso 0.35(3) 1 calc R U P E 2
C43Y C 0.2716(11) -0.1677(12) 0.4156(12) 0.089(9) Uani 0.35(3) 1 d D U P E 2
H43S H 0.272890 -0.164918 0.391640 0.134 Uiso 0.35(3) 1 calc R U P E 2
H43T H 0.296119 -0.164924 0.425384 0.134 Uiso 0.35(3) 1 calc R U P E 2
H43U H 0.260010 -0.224802 0.421903 0.134 Uiso 0.35(3) 1 calc R U P E 2
C44Y C 0.2459(16) -0.085(2) 0.4641(4) 0.097(10) Uani 0.35(3) 1 d D U P E 2
H44S H 0.231416 -0.031554 0.469857 0.145 Uiso 0.35(3) 1 calc R U P E 2
H44T H 0.233765 -0.140417 0.471428 0.145 Uiso 0.35(3) 1 calc R U P E 2
H44U H 0.269873 -0.080539 0.474909 0.145 Uiso 0.35(3) 1 calc R U P E 2
C52Z C 0.6707(5) 0.7793(9) 0.1175(5) 0.069(5) Uani 0.810(16) 1 d D U P F 2
H52M H 0.674536 0.762024 0.140566 0.104 Uiso 0.810(16) 1 calc R U P F 2
H52N H 0.693842 0.777775 0.106476 0.104 Uiso 0.810(16) 1 calc R U P F 2
H52O H 0.660564 0.840949 0.116241 0.104 Uiso 0.810(16) 1 calc R U P F 2
C53Z C 0.6384(6) 0.7385(11) 0.0654(3) 0.073(5) Uani 0.810(16) 1 d D U P F 2
H53M H 0.661516 0.737702 0.054300 0.110 Uiso 0.810(16) 1 calc R U P F 2
H53N H 0.621728 0.694800 0.054796 0.110 Uiso 0.810(16) 1 calc R U P F 2
H53O H 0.627906 0.799821 0.064004 0.110 Uiso 0.810(16) 1 calc R U P F 2
C54Z C 0.6091(4) 0.7134(12) 0.1186(5) 0.067(5) Uani 0.810(16) 1 d D U P F 2
H54M H 0.613495 0.696545 0.141623 0.101 Uiso 0.810(16) 1 calc R U P F 2
H54N H 0.598484 0.774651 0.117437 0.101 Uiso 0.810(16) 1 calc R U P F 2
H54O H 0.592306 0.669629 0.108229 0.101 Uiso 0.810(16) 1 calc R U P F 2
C56Z C 0.6652(13) 0.417(6) 0.0245(12) 0.076(11) Uani 0.12(2) 1 d D U P G 2
H56M H 0.659863 0.479755 0.017298 0.114 Uiso 0.12(2) 1 calc R U P G 2
H56N H 0.672745 0.380939 0.005818 0.114 Uiso 0.12(2) 1 calc R U P G 2
H56O H 0.643547 0.390325 0.033758 0.114 Uiso 0.12(2) 1 calc R U P G 2
C57Z C 0.704(3) 0.323(2) 0.0621(10) 0.068(10) Uani 0.12(2) 1 d D U P G 2
H57M H 0.723811 0.324668 0.078802 0.101 Uiso 0.12(2) 1 calc R U P G 2
H57N H 0.682662 0.295367 0.071381 0.101 Uiso 0.12(2) 1 calc R U P G 2
H57O H 0.711859 0.285981 0.043442 0.101 Uiso 0.12(2) 1 calc R U P G 2
C58Z C 0.7296(16) 0.460(4) 0.0363(16) 0.065(10) Uani 0.12(2) 1 d D U P G 2
H58M H 0.749003 0.460976 0.053159 0.098 Uiso 0.12(2) 1 calc R U P G 2
H58N H 0.737062 0.423056 0.017688 0.098 Uiso 0.12(2) 1 calc R U P G 2
H58O H 0.724501 0.522427 0.028855 0.098 Uiso 0.12(2) 1 calc R U P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A H1NA 0.880 . ?
N1A C1A 1.332(10) . ?
N1A C4A 1.368(10) . ?
N2A C6A 1.381(10) . ?
N2A C9A 1.333(10) . ?
N3A H3NA 0.880 . ?
N3A C11A 1.370(10) . ?
N3A C14A 1.361(10) . ?
N4A C16A 1.420(10) . ?
N4A C19A 1.327(10) . ?
N5A C29A 1.155(11) . ?
N6A C30A 1.147(12) . ?
C1A C2A 1.398(11) . ?
C1A C20A 1.465(10) . ?
C2A H2A 0.950 . ?
C2A C3A 1.374(12) . ?
C3A H3A 0.950 . ?
C3A C4A 1.407(11) . ?
C4A C5A 1.419(10) . ?
C5A C6A 1.368(11) . ?
C5A C31A 1.502(11) . ?
C6A C7A 1.464(11) . ?
C7A H7A 0.950 . ?
C7A C8A 1.358(12) . ?
C8A H8A 0.950 . ?
C8A C9A 1.455(11) . ?
C9A C10A 1.450(11) . ?
C10A C11A 1.468(11) . ?
C10A C28A 1.342(11) . ?
C11A C12A 1.386(11) . ?
C12A H12A 0.950 . ?
C12A C13A 1.386(12) . ?
C13A H13A 0.950 . ?
C13A C14A 1.414(12) . ?
C14A C15A 1.420(11) . ?
C15A C16A 1.374(11) . ?
C15A C45A 1.514(10) . ?
C16A C17A 1.445(11) . ?
C17A H17A 0.950 . ?
C17A C18A 1.345(11) . ?
C18A H18A 0.950 . ?
C18A C19A 1.441(11) . ?
C19A C20A 1.466(10) . ?
C20A C21A 1.381(11) . ?
C21A S1A 1.737(9) . ?
C21A S2A 1.749(9) . ?
C22A C23A 1.356(13) . ?
C22A C27A 1.402(11) . ?
C22A S1A 1.748(9) . ?
C23A C24A 1.388(12) . ?
C23A S2A 1.747(9) . ?
C24A H24A 0.950 . ?
C24A C25A 1.376(14) . ?
C25A H25A 0.950 . ?
C25A C26A 1.393(15) . ?
C26A H26A 0.950 . ?
C26A C27A 1.358(14) . ?
C27A H27A 0.950 . ?
C28A C29A 1.440(12) . ?
C28A C30A 1.434(12) . ?
C31A C32A 1.386(12) . ?
C31A C36A 1.405(12) . ?
C32A H32A 0.950 . ?
C32A C33A 1.382(12) . ?
C33A C34A 1.405(13) . ?
C33A C37A 1.508(11) . ?
C34A H34A 0.950 . ?
C34A C35A 1.365(13) . ?
C35A C36A 1.388(12) . ?
C35A C41A 1.531(12) . ?
C36A H36A 0.950 . ?
C37A C38A 1.527(11) . ?
C37A C39A 1.521(12) . ?
C37A C40A 1.538(12) . ?
C37A C38W 1.527(14) . ?
C37A C39W 1.532(14) . ?
C37A C40W 1.525(13) . ?
C38A H38A 0.980 . ?
C38A H38B 0.980 . ?
C38A H38C 0.980 . ?
C39A H39A 0.980 . ?
C39A H39B 0.980 . ?
C39A H39C 0.980 . ?
C40A H40A 0.980 . ?
C40A H40B 0.980 . ?
C40A H40C 0.980 . ?
C41A C42A 1.526(13) . ?
C41A C43A 1.534(13) . ?
C41A C44A 1.517(13) . ?
C41A C42W 1.510(12) . ?
C41A C43W 1.524(12) . ?
C41A C44W 1.537(12) . ?
C42A H42A 0.980 . ?
C42A H42B 0.980 . ?
C42A H42C 0.980 . ?
C43A H43A 0.980 . ?
C43A H43B 0.980 . ?
C43A H43C 0.980 . ?
C44A H44A 0.980 . ?
C44A H44B 0.980 . ?
C44A H44C 0.980 . ?
C45A C46A 1.396(12) . ?
C45A C50A 1.372(12) . ?
C46A H46A 0.950 . ?
C46A C47A 1.400(11) . ?
C47A C48A 1.384(12) . ?
C47A C51A 1.538(12) . ?
C48A H48A 0.950 . ?
C48A C49A 1.395(12) . ?
C49A C50A 1.407(11) . ?
C49A C55A 1.538(12) . ?
C50A H50A 0.950 . ?
C51A C52A 1.523(11) . ?
C51A C53A 1.533(11) . ?
C51A C54A 1.528(11) . ?
C52A H52A 0.980 . ?
C52A H52B 0.980 . ?
C52A H52C 0.980 . ?
C53A H53A 0.980 . ?
C53A H53B 0.980 . ?
C53A H53C 0.980 . ?
C54A H54A 0.980 . ?
C54A H54B 0.980 . ?
C54A H54C 0.980 . ?
C55A C56A 1.499(11) . ?
C55A C57A 1.523(12) . ?
C55A C58A 1.523(12) . ?
C56A H56A 0.980 . ?
C56A H56B 0.980 . ?
C56A H56C 0.980 . ?
C57A H57A 0.980 . ?
C57A H57B 0.980 . ?
C57A H57C 0.980 . ?
C58A H58A 0.980 . ?
C58A H58B 0.980 . ?
C58A H58C 0.980 . ?
N1B H1NB 0.880 . ?
N1B C1B 1.337(10) . ?
N1B C4B 1.383(10) . ?
N2B C6B 1.403(11) . ?
N2B C9B 1.359(10) . ?
N3B H3NB 0.880 . ?
N3B C11B 1.365(11) . ?
N3B C14B 1.360(11) . ?
N4B C16B 1.422(10) . ?
N4B C19B 1.315(10) . ?
N5B C29B 1.155(11) . ?
N6B C30B 1.154(11) . ?
C1B C2B 1.404(11) . ?
C1B C20B 1.459(11) . ?
C2B H2B 0.950 . ?
C2B C3B 1.373(12) . ?
C3B H3B 0.950 . ?
C3B C4B 1.395(11) . ?
C4B C5B 1.412(11) . ?
C5B C6B 1.355(11) . ?
C5B C31B 1.507(11) . ?
C6B C7B 1.465(11) . ?
C7B H7B 0.950 . ?
C7B C8B 1.348(12) . ?
C8B H8B 0.950 . ?
C8B C9B 1.433(11) . ?
C9B C10B 1.441(11) . ?
C10B C11B 1.447(11) . ?
C10B C28B 1.361(11) . ?
C11B C12B 1.394(11) . ?
C12B H12B 0.950 . ?
C12B C13B 1.403(12) . ?
C13B H13B 0.950 . ?
C13B C14B 1.407(11) . ?
C14B C15B 1.414(11) . ?
C15B C16B 1.356(11) . ?
C15B C45B 1.496(11) . ?
C16B C17B 1.430(11) . ?
C17B H17B 0.950 . ?
C17B C18B 1.338(11) . ?
C18B H18B 0.950 . ?
C18B C19B 1.438(11) . ?
C19B C20B 1.480(10) . ?
C20B C21B 1.376(10) . ?
C21B S1B 1.757(9) . ?
C21B S2B 1.731(9) . ?
C22B C23B 1.370(13) . ?
C22B C27B 1.410(12) . ?
C22B S1B 1.749(10) . ?
C23B C24B 1.397(13) . ?
C23B S2B 1.757(10) . ?
C24B H24B 0.950 . ?
C24B C25B 1.374(15) . ?
C25B H25B 0.950 . ?
C25B C26B 1.367(15) . ?
C26B H26B 0.950 . ?
C26B C27B 1.354(14) . ?
C27B H27B 0.950 . ?
C28B C29B 1.427(12) . ?
C28B C30B 1.437(12) . ?
C31B C32B 1.388(12) . ?
C31B C36B 1.395(12) . ?
C32B H32B 0.950 . ?
C32B C33B 1.387(12) . ?
C33B C34B 1.408(12) . ?
C33B C37B 1.508(12) . ?
C34B H34B 0.950 . ?
C34B C35B 1.380(13) . ?
C35B C36B 1.373(12) . ?
C35B C41B 1.534(11) . ?
C36B H36B 0.950 . ?
C37B C38B 1.526(11) . ?
C37B C39B 1.513(12) . ?
C37B C40B 1.545(11) . ?
C37B C38X 1.536(13) . ?
C37B C39X 1.532(13) . ?
C37B C40X 1.518(13) . ?
C38B H38D 0.980 . ?
C38B H38E 0.980 . ?
C38B H38F 0.980 . ?
C39B H39D 0.980 . ?
C39B H39E 0.980 . ?
C39B H39F 0.980 . ?
C40B H40D 0.980 . ?
C40B H40E 0.980 . ?
C40B H40F 0.980 . ?
C41B C42B 1.515(12) . ?
C41B C43B 1.535(12) . ?
C41B C44B 1.526(12) . ?
C41B C42X 1.530(13) . ?
C41B C43X 1.519(13) . ?
C41B C44X 1.523(13) . ?
C42B H42D 0.980 . ?
C42B H42E 0.980 . ?
C42B H42F 0.980 . ?
C43B H43D 0.980 . ?
C43B H43E 0.980 . ?
C43B H43F 0.980 . ?
C44B H44D 0.980 . ?
C44B H44E 0.980 . ?
C44B H44F 0.980 . ?
C45B C46B 1.412(12) . ?
C45B C50B 1.380(12) . ?
C46B H46B 0.950 . ?
C46B C47B 1.395(12) . ?
C47B C48B 1.369(12) . ?
C47B C51B 1.530(12) . ?
C48B H48B 0.950 . ?
C48B C49B 1.404(12) . ?
C49B C50B 1.381(11) . ?
C49B C55B 1.524(12) . ?
C50B H50B 0.950 . ?
C51B C52B 1.536(12) . ?
C51B C53B 1.510(12) . ?
C51B C54B 1.522(12) . ?
C52B H52D 0.980 . ?
C52B H52E 0.980 . ?
C52B H52F 0.980 . ?
C53B H53D 0.980 . ?
C53B H53E 0.980 . ?
C53B H53F 0.980 . ?
C54B H54D 0.980 . ?
C54B H54E 0.980 . ?
C54B H54F 0.980 . ?
C55B C56B 1.527(11) . ?
C55B C57B 1.527(11) . ?
C55B C58B 1.533(11) . ?
C56B H56D 0.980 . ?
C56B H56E 0.980 . ?
C56B H56F 0.980 . ?
C57B H57D 0.980 . ?
C57B H57E 0.980 . ?
C57B H57F 0.980 . ?
C58B H58D 0.980 . ?
C58B H58E 0.980 . ?
C58B H58F 0.980 . ?
N1C H1NC 0.880 . ?
N1C C1C 1.343(11) . ?
N1C C4C 1.370(10) . ?
N2C C6C 1.397(10) . ?
N2C C9C 1.341(10) . ?
N3C H3NC 0.880 . ?
N3C C11C 1.368(10) . ?
N3C C14C 1.372(10) . ?
N4C C16C 1.397(10) . ?
N4C C19C 1.317(10) . ?
N5C C29C 1.150(11) . ?
N6C C30C 1.148(11) . ?
C1C C2C 1.407(11) . ?
C1C C20C 1.459(11) . ?
C2C H2C 0.950 . ?
C2C C3C 1.371(12) . ?
C3C H3C 0.950 . ?
C3C C4C 1.387(11) . ?
C4C C5C 1.403(11) . ?
C5C C6C 1.360(11) . ?
C5C C31C 1.519(11) . ?
C6C C7C 1.455(11) . ?
C7C H7C 0.950 . ?
C7C C8C 1.342(12) . ?
C8C H8C 0.950 . ?
C8C C9C 1.444(11) . ?
C9C C10C 1.451(11) . ?
C10C C11C 1.464(10) . ?
C10C C28C 1.360(11) . ?
C11C C12C 1.387(11) . ?
C12C H12C 0.950 . ?
C12C C13C 1.381(11) . ?
C13C H13C 0.950 . ?
C13C C14C 1.405(11) . ?
C14C C15C 1.404(11) . ?
C15C C16C 1.375(11) . ?
C15C C45C 1.496(11) . ?
C16C C17C 1.444(11) . ?
C17C H17C 0.950 . ?
C17C C18C 1.331(12) . ?
C18C H18C 0.950 . ?
C18C C19C 1.444(11) . ?
C19C C20C 1.480(10) . ?
C20C C21C 1.378(11) . ?
C21C S1C 1.741(9) . ?
C21C S2C 1.731(9) . ?
C22C C23C 1.361(12) . ?
C22C C27C 1.400(12) . ?
C22C S1C 1.726(9) . ?
C23C C24C 1.384(12) . ?
C23C S2C 1.761(9) . ?
C24C H24C 0.950 . ?
C24C C25C 1.385(14) . ?
C25C H25C 0.950 . ?
C25C C26C 1.369(14) . ?
C26C H26C 0.950 . ?
C26C C27C 1.370(13) . ?
C27C H27C 0.950 . ?
C28C C29C 1.425(11) . ?
C28C C30C 1.450(11) . ?
C31C C32C 1.382(12) . ?
C31C C36C 1.403(12) . ?
C32C H32C 0.950 . ?
C32C C33C 1.395(11) . ?
C33C C34C 1.412(13) . ?
C33C C37C 1.511(12) . ?
C34C H34C 0.950 . ?
C34C C35C 1.376(13) . ?
C35C C36C 1.392(11) . ?
C35C C41C 1.537(11) . ?
C36C H36C 0.950 . ?
C37C C38C 1.526(11) . ?
C37C C39C 1.518(11) . ?
C37C C40C 1.531(12) . ?
C38C H38G 0.980 . ?
C38C H38H 0.980 . ?
C38C H38I 0.980 . ?
C39C H39G 0.980 . ?
C39C H39H 0.980 . ?
C39C H39I 0.980 . ?
C40C H40G 0.980 . ?
C40C H40H 0.980 . ?
C40C H40I 0.980 . ?
C41C C42C 1.501(12) . ?
C41C C43C 1.533(12) . ?
C41C C44C 1.536(12) . ?
C41C C42Y 1.554(13) . ?
C41C C43Y 1.505(13) . ?
C41C C44Y 1.509(13) . ?
C42C H42G 0.980 . ?
C42C H42H 0.980 . ?
C42C H42I 0.980 . ?
C43C H43G 0.980 . ?
C43C H43H 0.980 . ?
C43C H43I 0.980 . ?
C44C H44G 0.980 . ?
C44C H44H 0.980 . ?
C44C H44I 0.980 . ?
C45C C46C 1.414(11) . ?
C45C C50C 1.379(11) . ?
C46C H46C 0.950 . ?
C46C C47C 1.410(11) . ?
C47C C48C 1.373(11) . ?
C47C C51C 1.531(11) . ?
C48C H48C 0.950 . ?
C48C C49C 1.386(11) . ?
C49C C50C 1.399(11) . ?
C49C C55C 1.537(11) . ?
C50C H50C 0.950 . ?
C51C C52C 1.529(11) . ?
C51C C53C 1.527(10) . ?
C51C C54C 1.531(11) . ?
C52C H52G 0.980 . ?
C52C H52H 0.980 . ?
C52C H52I 0.980 . ?
C53C H53G 0.980 . ?
C53C H53H 0.980 . ?
C53C H53I 0.980 . ?
C54C H54G 0.980 . ?
C54C H54H 0.980 . ?
C54C H54I 0.980 . ?
C55C C56C 1.530(11) . ?
C55C C57C 1.533(11) . ?
C55C C58C 1.524(11) . ?
C56C H56G 0.980 . ?
C56C H56H 0.980 . ?
C56C H56I 0.980 . ?
C57C H57G 0.980 . ?
C57C H57H 0.980 . ?
C57C H57I 0.980 . ?
C58C H58G 0.980 . ?
C58C H58H 0.980 . ?
C58C H58I 0.980 . ?
N1D H1ND 0.880 . ?
N1D C1D 1.339(10) . ?
N1D C4D 1.377(10) . ?
N2D C6D 1.404(10) . ?
N2D C9D 1.355(11) . ?
N3D H3ND 0.880 . ?
N3D C11D 1.365(10) . ?
N3D C14D 1.359(10) . ?
N4D C16D 1.413(10) . ?
N4D C19D 1.309(10) . ?
N5D C29D 1.151(11) . ?
N6D C30D 1.142(11) . ?
C1D C2D 1.406(11) . ?
C1D C20D 1.459(10) . ?
C2D H2D 0.950 . ?
C2D C3D 1.368(12) . ?
C3D H3D 0.950 . ?
C3D C4D 1.391(12) . ?
C4D C5D 1.412(11) . ?
C5D C6D 1.361(11) . ?
C5D C31D 1.498(11) . ?
C6D C7D 1.462(11) . ?
C7D H7D 0.950 . ?
C7D C8D 1.347(12) . ?
C8D H8D 0.950 . ?
C8D C9D 1.422(11) . ?
C9D C10D 1.440(11) . ?
C10D C11D 1.445(11) . ?
C10D C28D 1.366(11) . ?
C11D C12D 1.378(11) . ?
C12D H12D 0.950 . ?
C12D C13D 1.391(12) . ?
C13D H13D 0.950 . ?
C13D C14D 1.408(11) . ?
C14D C15D 1.408(11) . ?
C15D C16D 1.369(11) . ?
C15D C45D 1.502(11) . ?
C16D C17D 1.431(12) . ?
C17D H17D 0.950 . ?
C17D C18D 1.319(12) . ?
C18D H18D 0.950 . ?
C18D C19D 1.439(11) . ?
C19D C20D 1.475(10) . ?
C20D C21D 1.366(11) . ?
C21D S1D 1.757(9) . ?
C21D S2D 1.748(9) . ?
C22D C23D 1.350(12) . ?
C22D C27D 1.413(12) . ?
C22D S1D 1.737(9) . ?
C23D C24D 1.383(13) . ?
C23D S2D 1.751(10) . ?
C24D H24D 0.950 . ?
C24D C25D 1.373(14) . ?
C25D H25D 0.950 . ?
C25D C26D 1.372(15) . ?
C26D H26D 0.950 . ?
C26D C27D 1.352(14) . ?
C27D H27D 0.950 . ?
C28D C29D 1.446(11) . ?
C28D C30D 1.442(12) . ?
C31D C32D 1.377(12) . ?
C31D C36D 1.400(12) . ?
C32D H32D 0.950 . ?
C32D C33D 1.396(12) . ?
C33D C34D 1.410(13) . ?
C33D C37D 1.507(13) . ?
C34D H34D 0.950 . ?
C34D C35D 1.380(13) . ?
C35D C36D 1.391(12) . ?
C35D C41D 1.529(13) . ?
C36D H36D 0.950 . ?
C37D C38D 1.517(12) . ?
C37D C39D 1.522(12) . ?
C37D C40D 1.527(12) . ?
C38D H38J 0.980 . ?
C38D H38K 0.980 . ?
C38D H38L 0.980 . ?
C39D H39J 0.980 . ?
C39D H39K 0.980 . ?
C39D H39L 0.980 . ?
C40D H40J 0.980 . ?
C40D H40K 0.980 . ?
C40D H40L 0.980 . ?
C41D C42D 1.527(13) . ?
C41D C43D 1.524(12) . ?
C41D C44D 1.526(12) . ?
C42D H42J 0.980 . ?
C42D H42K 0.980 . ?
C42D H42L 0.980 . ?
C43D H43J 0.980 . ?
C43D H43K 0.980 . ?
C43D H43L 0.980 . ?
C44D H44J 0.980 . ?
C44D H44K 0.980 . ?
C44D H44L 0.980 . ?
C45D C46D 1.411(11) . ?
C45D C50D 1.389(11) . ?
C46D H46D 0.950 . ?
C46D C47D 1.407(11) . ?
C47D C48D 1.363(11) . ?
C47D C51D 1.542(10) . ?
C48D H48D 0.950 . ?
C48D C49D 1.385(11) . ?
C49D C50D 1.399(11) . ?
C49D C55D 1.537(11) . ?
C50D H50D 0.950 . ?
C51D C52D 1.521(13) . ?
C51D C53D 1.518(13) . ?
C51D C54D 1.524(13) . ?
C51D C52Z 1.519(11) . ?
C51D C53Z 1.510(11) . ?
C51D C54Z 1.516(11) . ?
C52D H52J 0.980 . ?
C52D H52K 0.980 . ?
C52D H52L 0.980 . ?
C53D H53J 0.980 . ?
C53D H53K 0.980 . ?
C53D H53L 0.980 . ?
C54D H54J 0.980 . ?
C54D H54K 0.980 . ?
C54D H54L 0.980 . ?
C55D C56D 1.531(11) . ?
C55D C57D 1.512(12) . ?
C55D C58D 1.520(12) . ?
C55D C56Z 1.517(13) . ?
C55D C57Z 1.522(13) . ?
C55D C58Z 1.525(14) . ?
C56D H56J 0.980 . ?
C56D H56K 0.980 . ?
C56D H56L 0.980 . ?
C57D H57J 0.980 . ?
C57D H57K 0.980 . ?
C57D H57L 0.980 . ?
C58D H58J 0.980 . ?
C58D H58K 0.980 . ?
C58D H58L 0.980 . ?
C38W H38M 0.980 . ?
C38W H38N 0.980 . ?
C38W H38O 0.980 . ?
C39W H39M 0.980 . ?
C39W H39N 0.980 . ?
C39W H39O 0.980 . ?
C40W H40M 0.980 . ?
C40W H40N 0.980 . ?
C40W H40O 0.980 . ?
C42W H42M 0.980 . ?
C42W H42N 0.980 . ?
C42W H42O 0.980 . ?
C43W H43M 0.980 . ?
C43W H43N 0.980 . ?
C43W H43O 0.980 . ?
C44W H44M 0.980 . ?
C44W H44N 0.980 . ?
C44W H44O 0.980 . ?
C38X H38P 0.980 . ?
C38X H38Q 0.980 . ?
C38X H38R 0.980 . ?
C39X H39P 0.980 . ?
C39X H39Q 0.980 . ?
C39X H39R 0.980 . ?
C40X H40P 0.980 . ?
C40X H40Q 0.980 . ?
C40X H40R 0.980 . ?
C42X H42P 0.980 . ?
C42X H42Q 0.980 . ?
C42X H42R 0.980 . ?
C43X H43P 0.980 . ?
C43X H43Q 0.980 . ?
C43X H43R 0.980 . ?
C44X H44P 0.980 . ?
C44X H44Q 0.980 . ?
C44X H44R 0.980 . ?
C42Y H42S 0.980 . ?
C42Y H42T 0.980 . ?
C42Y H42U 0.980 . ?
C43Y H43S 0.980 . ?
C43Y H43T 0.980 . ?
C43Y H43U 0.980 . ?
C44Y H44S 0.980 . ?
C44Y H44T 0.980 . ?
C44Y H44U 0.980 . ?
C52Z H52M 0.980 . ?
C52Z H52N 0.980 . ?
C52Z H52O 0.980 . ?
C53Z H53M 0.980 . ?
C53Z H53N 0.980 . ?
C53Z H53O 0.980 . ?
C54Z H54M 0.980 . ?
C54Z H54N 0.980 . ?
C54Z H54O 0.980 . ?
C56Z H56M 0.980 . ?
C56Z H56N 0.980 . ?
C56Z H56O 0.980 . ?
C57Z H57M 0.980 . ?
C57Z H57N 0.980 . ?
C57Z H57O 0.980 . ?
C58Z H58M 0.980 . ?
C58Z H58N 0.980 . ?
C58Z H58O 0.980 . ?

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
H1NA N1A C1A 125.1 . . ?
H1NA N1A C4A 125.1 . . ?
C1A N1A C4A 109.7(7) . . ?
C6A N2A C9A 106.3(7) . . ?
H3NA N3A C11A 125.2 . . ?
H3NA N3A C14A 125.2 . . ?
C11A N3A C14A 109.7(8) . . ?
C16A N4A C19A 104.5(7) . . ?
N1A C1A C2A 108.9(7) . . ?
N1A C1A C20A 122.5(8) . . ?
C2A C1A C20A 128.4(8) . . ?
C1A C2A H2A 126.7 . . ?
C1A C2A C3A 106.7(8) . . ?
H2A C2A C3A 126.7 . . ?
C2A C3A H3A 126.1 . . ?
C2A C3A C4A 107.9(8) . . ?
H3A C3A C4A 126.1 . . ?
N1A C4A C3A 106.6(7) . . ?
N1A C4A C5A 124.2(8) . . ?
C3A C4A C5A 129.1(8) . . ?
C4A C5A C6A 126.3(8) . . ?
C4A C5A C31A 116.0(8) . . ?
C6A C5A C31A 117.0(8) . . ?
N2A C6A C5A 126.0(8) . . ?
N2A C6A C7A 109.3(7) . . ?
C5A C6A C7A 124.7(8) . . ?
C6A C7A H7A 126.7 . . ?
C6A C7A C8A 106.6(8) . . ?
H7A C7A C8A 126.7 . . ?
C7A C8A H8A 127.1 . . ?
C7A C8A C9A 105.7(8) . . ?
H8A C8A C9A 127.1 . . ?
N2A C9A C8A 111.9(8) . . ?
N2A C9A C10A 124.3(8) . . ?
C8A C9A C10A 123.7(8) . . ?
C9A C10A C11A 119.3(8) . . ?
C9A C10A C28A 121.6(8) . . ?
C11A C10A C28A 118.8(8) . . ?
N3A C11A C10A 122.6(8) . . ?
N3A C11A C12A 107.8(8) . . ?
C10A C11A C12A 129.4(8) . . ?
C11A C12A H12A 126.0 . . ?
C11A C12A C13A 108.0(8) . . ?
H12A C12A C13A 126.0 . . ?
C12A C13A H13A 126.4 . . ?
C12A C13A C14A 107.1(8) . . ?
H13A C13A C14A 126.4 . . ?
N3A C14A C13A 107.2(8) . . ?
N3A C14A C15A 125.2(8) . . ?
C13A C14A C15A 127.4(8) . . ?
C14A C15A C16A 125.3(8) . . ?
C14A C15A C45A 117.1(8) . . ?
C16A C15A C45A 117.6(8) . . ?
N4A C16A C15A 124.1(8) . . ?
N4A C16A C17A 109.6(7) . . ?
C15A C16A C17A 126.2(8) . . ?
C16A C17A H17A 126.8 . . ?
C16A C17A C18A 106.3(8) . . ?
H17A C17A C18A 126.8 . . ?
C17A C18A H18A 126.5 . . ?
C17A C18A C19A 107.0(8) . . ?
H18A C18A C19A 126.5 . . ?
N4A C19A C18A 112.4(7) . . ?
N4A C19A C20A 123.7(8) . . ?
C18A C19A C20A 123.7(8) . . ?
C1A C20A C19A 120.6(7) . . ?
C1A C20A C21A 118.9(7) . . ?
C19A C20A C21A 120.0(8) . . ?
C20A C21A S1A 124.3(7) . . ?
C20A C21A S2A 122.3(7) . . ?
S1A C21A S2A 113.4(5) . . ?
C23A C22A C27A 120.1(9) . . ?
C23A C22A S1A 117.2(7) . . ?
C27A C22A S1A 122.7(9) . . ?
C22A C23A C24A 121.2(9) . . ?
C22A C23A S2A 115.7(7) . . ?
C24A C23A S2A 123.0(9) . . ?
C23A C24A H24A 120.7 . . ?
C23A C24A C25A 118.5(11) . . ?
H24A C24A C25A 120.7 . . ?
C24A C25A H25A 119.7 . . ?
C24A C25A C26A 120.6(10) . . ?
H25A C25A C26A 119.7 . . ?
C25A C26A H26A 119.9 . . ?
C25A C26A C27A 120.3(10) . . ?
H26A C26A C27A 119.9 . . ?
C22A C27A C26A 119.3(11) . . ?
C22A C27A H27A 120.3 . . ?
C26A C27A H27A 120.3 . . ?
C10A C28A C29A 123.5(9) . . ?
C10A C28A C30A 125.4(9) . . ?
C29A C28A C30A 110.5(9) . . ?
N5A C29A C28A 177.0(13) . . ?
N6A C30A C28A 176.9(15) . . ?
C5A C31A C32A 121.1(8) . . ?
C5A C31A C36A 120.6(8) . . ?
C32A C31A C36A 117.8(9) . . ?
C31A C32A H32A 118.6 . . ?
C31A C32A C33A 122.8(9) . . ?
H32A C32A C33A 118.6 . . ?
C32A C33A C34A 116.4(9) . . ?
C32A C33A C37A 124.9(9) . . ?
C34A C33A C37A 118.6(8) . . ?
C33A C34A H34A 118.2 . . ?
C33A C34A C35A 123.7(9) . . ?
H34A C34A C35A 118.2 . . ?
C34A C35A C36A 117.6(9) . . ?
C34A C35A C41A 123.0(9) . . ?
C36A C35A C41A 119.0(8) . . ?
C31A C36A C35A 121.4(9) . . ?
C31A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
C33A C37A C38A 111.5(8) . . ?
C33A C37A C39A 110.1(9) . . ?
C33A C37A C40A 110.6(9) . . ?
C33A C37A C38W 110.7(12) . . ?
C33A C37A C39W 110.1(12) . . ?
C33A C37A C40W 111.0(12) . . ?
C38A C37A C39A 108.8(13) . . ?
C38A C37A C40A 108.7(11) . . ?
C39A C37A C40A 107.0(12) . . ?
C38W C37A C39W 108.4(18) . . ?
C38W C37A C40W 108.6(18) . . ?
C39W C37A C40W 108.0(18) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C35A C41A C42A 109.5(11) . . ?
C35A C41A C43A 108.6(10) . . ?
C35A C41A C44A 110.6(10) . . ?
C35A C41A C42W 111.4(10) . . ?
C35A C41A C43W 109.2(9) . . ?
C35A C41A C44W 107.3(9) . . ?
C42A C41A C43A 108.7(16) . . ?
C42A C41A C44A 109.8(16) . . ?
C43A C41A C44A 109.5(16) . . ?
C42W C41A C43W 111.5(14) . . ?
C42W C41A C44W 109.3(13) . . ?
C43W C41A C44W 108.1(14) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C15A C45A C46A 121.3(9) . . ?
C15A C45A C50A 118.3(9) . . ?
C46A C45A C50A 120.4(8) . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0(9) . . ?
H46A C46A C47A 120.0 . . ?
C46A C47A C48A 118.1(9) . . ?
C46A C47A C51A 122.1(9) . . ?
C48A C47A C51A 119.7(8) . . ?
C47A C48A H48A 118.3 . . ?
C47A C48A C49A 123.3(9) . . ?
H48A C48A C49A 118.3 . . ?
C48A C49A C50A 116.7(9) . . ?
C48A C49A C55A 122.8(9) . . ?
C50A C49A C55A 120.5(9) . . ?
C45A C50A C49A 121.5(9) . . ?
C45A C50A H50A 119.3 . . ?
C49A C50A H50A 119.3 . . ?
C47A C51A C52A 112.5(8) . . ?
C47A C51A C53A 107.0(9) . . ?
C47A C51A C54A 110.6(9) . . ?
C52A C51A C53A 109.3(10) . . ?
C52A C51A C54A 109.1(9) . . ?
C53A C51A C54A 108.1(10) . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51A C54A H54A 109.5 . . ?
C51A C54A H54B 109.5 . . ?
C51A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C49A C55A C56A 111.8(9) . . ?
C49A C55A C57A 108.1(9) . . ?
C49A C55A C58A 112.2(9) . . ?
C56A C55A C57A 108.6(11) . . ?
C56A C55A C58A 109.1(12) . . ?
C57A C55A C58A 106.9(11) . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55A C57A H57A 109.5 . . ?
C55A C57A H57B 109.5 . . ?
C55A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55A C58A H58A 109.5 . . ?
C55A C58A H58B 109.5 . . ?
C55A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C21A S1A C22A 96.3(4) . . ?
C21A S2A C23A 96.7(5) . . ?
H1NB N1B C1B 125.1 . . ?
H1NB N1B C4B 125.1 . . ?
C1B N1B C4B 109.9(7) . . ?
C6B N2B C9B 105.6(7) . . ?
H3NB N3B C11B 124.6 . . ?
H3NB N3B C14B 124.6 . . ?
C11B N3B C14B 110.8(7) . . ?
C16B N4B C19B 105.5(7) . . ?
N1B C1B C2B 108.4(7) . . ?
N1B C1B C20B 122.5(8) . . ?
C2B C1B C20B 129.0(8) . . ?
C1B C2B H2B 126.7 . . ?
C1B C2B C3B 106.7(8) . . ?
H2B C2B C3B 126.7 . . ?
C2B C3B H3B 125.6 . . ?
C2B C3B C4B 108.9(8) . . ?
H3B C3B C4B 125.6 . . ?
N1B C4B C3B 106.2(7) . . ?
N1B C4B C5B 123.9(8) . . ?
C3B C4B C5B 129.5(8) . . ?
C4B C5B C6B 127.0(8) . . ?
C4B C5B C31B 116.1(8) . . ?
C6B C5B C31B 116.7(8) . . ?
N2B C6B C5B 125.3(8) . . ?
N2B C6B C7B 108.7(7) . . ?
C5B C6B C7B 126.0(8) . . ?
C6B C7B H7B 126.6 . . ?
C6B C7B C8B 106.9(8) . . ?
H7B C7B C8B 126.6 . . ?
C7B C8B H8B 126.4 . . ?
C7B C8B C9B 107.3(8) . . ?
H8B C8B C9B 126.4 . . ?
N2B C9B C8B 111.4(8) . . ?
N2B C9B C10B 123.6(8) . . ?
C8B C9B C10B 125.0(8) . . ?
C9B C10B C11B 119.2(8) . . ?
C9B C10B C28B 120.8(8) . . ?
C11B C10B C28B 119.8(8) . . ?
N3B C11B C10B 123.8(8) . . ?
N3B C11B C12B 107.1(8) . . ?
C10B C11B C12B 129.1(9) . . ?
C11B C12B H12B 126.1 . . ?
C11B C12B C13B 107.9(8) . . ?
H12B C12B C13B 126.1 . . ?
C12B C13B H13B 126.5 . . ?
C12B C13B C14B 107.0(8) . . ?
H13B C13B C14B 126.5 . . ?
N3B C14B C13B 107.1(8) . . ?
N3B C14B C15B 124.8(8) . . ?
C13B C14B C15B 128.1(8) . . ?
C14B C15B C16B 126.3(8) . . ?
C14B C15B C45B 116.0(8) . . ?
C16B C15B C45B 117.7(8) . . ?
N4B C16B C15B 124.9(8) . . ?
N4B C16B C17B 107.8(7) . . ?
C15B C16B C17B 127.1(8) . . ?
C16B C17B H17B 125.7 . . ?
C16B C17B C18B 108.6(8) . . ?
H17B C17B C18B 125.7 . . ?
C17B C18B H18B 127.3 . . ?
C17B C18B C19B 105.5(8) . . ?
H18B C18B C19B 127.3 . . ?
N4B C19B C18B 112.7(7) . . ?
N4B C19B C20B 123.3(8) . . ?
C18B C19B C20B 124.0(8) . . ?
C1B C20B C19B 119.3(8) . . ?
C1B C20B C21B 122.0(8) . . ?
C19B C20B C21B 118.7(8) . . ?
C20B C21B S1B 122.4(7) . . ?
C20B C21B S2B 124.2(7) . . ?
S1B C21B S2B 113.3(5) . . ?
C23B C22B C27B 120.4(10) . . ?
C23B C22B S1B 118.0(7) . . ?
C27B C22B S1B 121.5(9) . . ?
C22B C23B C24B 121.5(10) . . ?
C22B C23B S2B 114.2(7) . . ?
C24B C23B S2B 124.2(10) . . ?
C23B C24B H24B 121.6 . . ?
C23B C24B C25B 116.9(12) . . ?
H24B C24B C25B 121.6 . . ?
C24B C25B H25B 119.3 . . ?
C24B C25B C26B 121.4(12) . . ?
H25B C25B C26B 119.3 . . ?
C25B C26B H26B 118.7 . . ?
C25B C26B C27B 122.6(12) . . ?
H26B C26B C27B 118.7 . . ?
C22B C27B C26B 117.0(12) . . ?
C22B C27B H27B 121.5 . . ?
C26B C27B H27B 121.5 . . ?
C10B C28B C29B 123.0(9) . . ?
C10B C28B C30B 125.2(9) . . ?
C29B C28B C30B 111.3(9) . . ?
N5B C29B C28B 176.9(13) . . ?
N6B C30B C28B 175.2(12) . . ?
C5B C31B C32B 122.5(8) . . ?
C5B C31B C36B 119.9(8) . . ?
C32B C31B C36B 117.6(9) . . ?
C31B C32B H32B 118.6 . . ?
C31B C32B C33B 122.8(9) . . ?
H32B C32B C33B 118.6 . . ?
C32B C33B C34B 115.6(9) . . ?
C32B C33B C37B 123.1(8) . . ?
C34B C33B C37B 121.2(8) . . ?
C33B C34B H34B 117.8 . . ?
C33B C34B C35B 124.3(9) . . ?
H34B C34B C35B 117.8 . . ?
C34B C35B C36B 116.5(9) . . ?
C34B C35B C41B 123.1(8) . . ?
C36B C35B C41B 120.4(8) . . ?
C31B C36B C35B 123.0(9) . . ?
C31B C36B H36B 118.5 . . ?
C35B C36B H36B 118.5 . . ?
C33B C37B C38B 112.4(8) . . ?
C33B C37B C39B 111.0(9) . . ?
C33B C37B C40B 109.4(9) . . ?
C33B C37B C38X 109.7(11) . . ?
C33B C37B C39X 110.2(12) . . ?
C33B C37B C40X 111.3(12) . . ?
C38B C37B C39B 107.8(12) . . ?
C38B C37B C40B 106.4(11) . . ?
C39B C37B C40B 109.8(12) . . ?
C38X C37B C39X 107.3(17) . . ?
C38X C37B C40X 109.1(17) . . ?
C39X C37B C40X 109.1(17) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C35B C41B C42B 111.3(9) . . ?
C35B C41B C43B 108.6(9) . . ?
C35B C41B C44B 108.4(9) . . ?
C35B C41B C42X 109.2(11) . . ?
C35B C41B C43X 110.1(11) . . ?
C35B C41B C44X 109.6(11) . . ?
C42B C41B C43B 109.3(13) . . ?
C42B C41B C44B 111.7(13) . . ?
C43B C41B C44B 107.4(14) . . ?
C42X C41B C43X 109.5(16) . . ?
C42X C41B C44X 108.5(16) . . ?
C43X C41B C44X 109.9(16) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C15B C45B C46B 119.8(9) . . ?
C15B C45B C50B 120.8(9) . . ?
C46B C45B C50B 119.5(8) . . ?
C45B C46B H46B 119.9 . . ?
C45B C46B C47B 120.2(9) . . ?
H46B C46B C47B 119.9 . . ?
C46B C47B C48B 117.7(9) . . ?
C46B C47B C51B 120.4(9) . . ?
C48B C47B C51B 121.9(9) . . ?
C47B C48B H48B 118.0 . . ?
C47B C48B C49B 124.0(9) . . ?
H48B C48B C49B 118.0 . . ?
C48B C49B C50B 116.8(9) . . ?
C48B C49B C55B 120.6(8) . . ?
C50B C49B C55B 122.6(9) . . ?
C45B C50B C49B 121.8(9) . . ?
C45B C50B H50B 119.1 . . ?
C49B C50B H50B 119.1 . . ?
C47B C51B C52B 113.2(9) . . ?
C47B C51B C53B 110.7(10) . . ?
C47B C51B C54B 108.1(10) . . ?
C52B C51B C53B 107.0(12) . . ?
C52B C51B C54B 107.1(11) . . ?
C53B C51B C54B 110.6(12) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C49B C55B C56B 111.1(9) . . ?
C49B C55B C57B 109.3(9) . . ?
C49B C55B C58B 111.1(8) . . ?
C56B C55B C57B 108.6(11) . . ?
C56B C55B C58B 108.3(10) . . ?
C57B C55B C58B 108.4(10) . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C55B C57B H57D 109.5 . . ?
C55B C57B H57E 109.5 . . ?
C55B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C55B C58B H58D 109.5 . . ?
C55B C58B H58E 109.5 . . ?
C55B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C21B S1B C22B 95.9(5) . . ?
C21B S2B C23B 97.9(5) . . ?
H1NC N1C C1C 124.7 . . ?
H1NC N1C C4C 124.7 . . ?
C1C N1C C4C 110.6(8) . . ?
C6C N2C C9C 105.5(7) . . ?
H3NC N3C C11C 125.3 . . ?
H3NC N3C C14C 125.3 . . ?
C11C N3C C14C 109.4(7) . . ?
C16C N4C C19C 105.6(7) . . ?
N1C C1C C2C 106.7(8) . . ?
N1C C1C C20C 121.6(8) . . ?
C2C C1C C20C 131.6(9) . . ?
C1C C2C H2C 126.1 . . ?
C1C C2C C3C 107.8(8) . . ?
H2C C2C C3C 126.1 . . ?
C2C C3C H3C 126.0 . . ?
C2C C3C C4C 108.0(8) . . ?
H3C C3C C4C 126.0 . . ?
N1C C4C C3C 106.8(8) . . ?
N1C C4C C5C 125.3(8) . . ?
C3C C4C C5C 128.0(8) . . ?
C4C C5C C6C 128.7(8) . . ?
C4C C5C C31C 115.6(8) . . ?
C6C C5C C31C 115.5(8) . . ?
N2C C6C C5C 125.0(8) . . ?
N2C C6C C7C 108.4(7) . . ?
C5C C6C C7C 126.6(8) . . ?
C6C C7C H7C 126.0 . . ?
C6C C7C C8C 108.1(8) . . ?
H7C C7C C8C 126.0 . . ?
C7C C8C H8C 127.2 . . ?
C7C C8C C9C 105.5(8) . . ?
H8C C8C C9C 127.2 . . ?
N2C C9C C8C 112.3(8) . . ?
N2C C9C C10C 125.6(8) . . ?
C8C C9C C10C 122.0(8) . . ?
C9C C10C C11C 118.3(7) . . ?
C9C C10C C28C 119.8(7) . . ?
C11C C10C C28C 121.8(8) . . ?
N3C C11C C10C 122.4(8) . . ?
N3C C11C C12C 107.8(7) . . ?
C10C C11C C12C 129.6(8) . . ?
C11C C12C H12C 125.9 . . ?
C11C C12C C13C 108.2(8) . . ?
H12C C12C C13C 125.9 . . ?
C12C C13C H13C 126.2 . . ?
C12C C13C C14C 107.5(8) . . ?
H13C C13C C14C 126.2 . . ?
N3C C14C C13C 107.2(7) . . ?
N3C C14C C15C 124.9(8) . . ?
C13C C14C C15C 127.8(8) . . ?
C14C C15C C16C 126.4(8) . . ?
C14C C15C C45C 116.1(8) . . ?
C16C C15C C45C 117.5(8) . . ?
N4C C16C C15C 126.5(8) . . ?
N4C C16C C17C 109.4(7) . . ?
C15C C16C C17C 123.8(8) . . ?
C16C C17C H17C 126.8 . . ?
C16C C17C C18C 106.3(8) . . ?
H17C C17C C18C 126.8 . . ?
C17C C18C H18C 126.4 . . ?
C17C C18C C19C 107.1(8) . . ?
H18C C18C C19C 126.4 . . ?
N4C C19C C18C 111.5(7) . . ?
N4C C19C C20C 125.2(8) . . ?
C18C C19C C20C 123.2(8) . . ?
C1C C20C C19C 119.2(8) . . ?
C1C C20C C21C 120.7(8) . . ?
C19C C20C C21C 119.9(8) . . ?
C20C C21C S1C 123.3(7) . . ?
C20C C21C S2C 122.7(7) . . ?
S1C C21C S2C 113.3(5) . . ?
C23C C22C C27C 119.2(9) . . ?
C23C C22C S1C 118.0(7) . . ?
C27C C22C S1C 122.7(8) . . ?
C22C C23C C24C 121.4(9) . . ?
C22C C23C S2C 114.4(7) . . ?
C24C C23C S2C 124.2(9) . . ?
C23C C24C H24C 121.5 . . ?
C23C C24C C25C 117.0(11) . . ?
H24C C24C C25C 121.5 . . ?
C24C C25C H25C 118.3 . . ?
C24C C25C C26C 123.3(10) . . ?
H25C C25C C26C 118.3 . . ?
C25C C26C H26C 121.3 . . ?
C25C C26C C27C 117.5(11) . . ?
H26C C26C C27C 121.3 . . ?
C22C C27C C26C 121.1(11) . . ?
C22C C27C H27C 119.4 . . ?
C26C C27C H27C 119.4 . . ?
C10C C28C C29C 123.4(8) . . ?
C10C C28C C30C 124.2(8) . . ?
C29C C28C C30C 112.2(8) . . ?
N5C C29C C28C 174.4(12) . . ?
N6C C30C C28C 178.6(12) . . ?
C5C C31C C32C 121.4(8) . . ?
C5C C31C C36C 117.8(8) . . ?
C32C C31C C36C 120.6(8) . . ?
C31C C32C H32C 119.7 . . ?
C31C C32C C33C 120.6(9) . . ?
H32C C32C C33C 119.7 . . ?
C32C C33C C34C 117.4(9) . . ?
C32C C33C C37C 122.8(9) . . ?
C34C C33C C37C 119.7(9) . . ?
C33C C34C H34C 118.6 . . ?
C33C C34C C35C 122.7(9) . . ?
H34C C34C C35C 118.6 . . ?
C34C C35C C36C 118.5(9) . . ?
C34C C35C C41C 121.3(8) . . ?
C36C C35C C41C 119.6(8) . . ?
C31C C36C C35C 119.9(9) . . ?
C31C C36C H36C 120.1 . . ?
C35C C36C H36C 120.1 . . ?
C33C C37C C38C 112.4(8) . . ?
C33C C37C C39C 110.8(10) . . ?
C33C C37C C40C 108.6(10) . . ?
C38C C37C C39C 107.3(10) . . ?
C38C C37C C40C 107.9(10) . . ?
C39C C37C C40C 109.8(10) . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38H 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C37C C39C H39G 109.5 . . ?
C37C C39C H39H 109.5 . . ?
C37C C39C H39I 109.5 . . ?
H39G C39C H39H 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C37C C40C H40G 109.5 . . ?
C37C C40C H40H 109.5 . . ?
C37C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C35C C41C C42C 110.4(10) . . ?
C35C C41C C43C 109.4(8) . . ?
C35C C41C C44C 108.1(10) . . ?
C35C C41C C42Y 106.8(10) . . ?
C35C C41C C43Y 111.1(11) . . ?
C35C C41C C44Y 110.5(11) . . ?
C42C C41C C43C 112.2(13) . . ?
C42C C41C C44C 111.6(13) . . ?
C43C C41C C44C 104.9(13) . . ?
C42Y C41C C43Y 107.8(16) . . ?
C42Y C41C C44Y 105.7(16) . . ?
C43Y C41C C44Y 114.5(16) . . ?
C41C C42C H42G 109.5 . . ?
C41C C42C H42H 109.5 . . ?
C41C C42C H42I 109.5 . . ?
H42G C42C H42H 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
C41C C43C H43G 109.5 . . ?
C41C C43C H43H 109.5 . . ?
C41C C43C H43I 109.5 . . ?
H43G C43C H43H 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C41C C44C H44G 109.5 . . ?
C41C C44C H44H 109.5 . . ?
C41C C44C H44I 109.5 . . ?
H44G C44C H44H 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C15C C45C C46C 120.0(8) . . ?
C15C C45C C50C 120.1(8) . . ?
C46C C45C C50C 120.0(8) . . ?
C45C C46C H46C 120.3 . . ?
C45C C46C C47C 119.4(8) . . ?
H46C C46C C47C 120.3 . . ?
C46C C47C C48C 117.9(8) . . ?
C46C C47C C51C 117.4(8) . . ?
C48C C47C C51C 124.8(8) . . ?
C47C C48C H48C 117.9 . . ?
C47C C48C C49C 124.1(8) . . ?
H48C C48C C49C 117.9 . . ?
C48C C49C C50C 117.2(8) . . ?
C48C C49C C55C 124.5(8) . . ?
C50C C49C C55C 118.3(8) . . ?
C45C C50C C49C 121.2(9) . . ?
C45C C50C H50C 119.4 . . ?
C49C C50C H50C 119.4 . . ?
C47C C51C C52C 110.0(8) . . ?
C47C C51C C53C 110.3(8) . . ?
C47C C51C C54C 109.6(9) . . ?
C52C C51C C53C 109.6(9) . . ?
C52C C51C C54C 109.1(9) . . ?
C53C C51C C54C 108.2(9) . . ?
C51C C52C H52G 109.5 . . ?
C51C C52C H52H 109.5 . . ?
C51C C52C H52I 109.5 . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
C51C C53C H53G 109.5 . . ?
C51C C53C H53H 109.5 . . ?
C51C C53C H53I 109.5 . . ?
H53G C53C H53H 109.5 . . ?
H53G C53C H53I 109.5 . . ?
H53H C53C H53I 109.5 . . ?
C51C C54C H54G 109.5 . . ?
C51C C54C H54H 109.5 . . ?
C51C C54C H54I 109.5 . . ?
H54G C54C H54H 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C49C C55C C56C 111.0(8) . . ?
C49C C55C C57C 109.5(8) . . ?
C49C C55C C58C 108.1(8) . . ?
C56C C55C C57C 108.4(9) . . ?
C56C C55C C58C 109.0(10) . . ?
C57C C55C C58C 110.8(9) . . ?
C55C C56C H56G 109.5 . . ?
C55C C56C H56H 109.5 . . ?
C55C C56C H56I 109.5 . . ?
H56G C56C H56H 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
C55C C57C H57G 109.5 . . ?
C55C C57C H57H 109.5 . . ?
C55C C57C H57I 109.5 . . ?
H57G C57C H57H 109.5 . . ?
H57G C57C H57I 109.5 . . ?
H57H C57C H57I 109.5 . . ?
C55C C58C H58G 109.5 . . ?
C55C C58C H58H 109.5 . . ?
C55C C58C H58I 109.5 . . ?
H58G C58C H58H 109.5 . . ?
H58G C58C H58I 109.5 . . ?
H58H C58C H58I 109.5 . . ?
C21C S1C C22C 96.8(4) . . ?
C21C S2C C23C 97.5(4) . . ?
H1ND N1D C1D 125.4 . . ?
H1ND N1D C4D 125.4 . . ?
C1D N1D C4D 109.1(7) . . ?
C6D N2D C9D 105.6(7) . . ?
H3ND N3D C11D 125.1 . . ?
H3ND N3D C14D 125.1 . . ?
C11D N3D C14D 109.7(7) . . ?
C16D N4D C19D 104.8(7) . . ?
N1D C1D C2D 108.7(8) . . ?
N1D C1D C20D 122.7(7) . . ?
C2D C1D C20D 128.5(8) . . ?
C1D C2D H2D 126.8 . . ?
C1D C2D C3D 106.4(8) . . ?
H2D C2D C3D 126.8 . . ?
C2D C3D H3D 125.7 . . ?
C2D C3D C4D 108.7(8) . . ?
H3D C3D C4D 125.7 . . ?
N1D C4D C3D 106.9(8) . . ?
N1D C4D C5D 123.7(8) . . ?
C3D C4D C5D 129.4(8) . . ?
C4D C5D C6D 128.0(8) . . ?
C4D C5D C31D 116.2(8) . . ?
C6D C5D C31D 115.6(8) . . ?
N2D C6D C5D 125.8(8) . . ?
N2D C6D C7D 108.4(8) . . ?
C5D C6D C7D 125.7(8) . . ?
C6D C7D H7D 126.6 . . ?
C6D C7D C8D 106.8(8) . . ?
H7D C7D C8D 126.6 . . ?
C7D C8D H8D 126.3 . . ?
C7D C8D C9D 107.5(9) . . ?
H8D C8D C9D 126.3 . . ?
N2D C9D C8D 111.6(8) . . ?
N2D C9D C10D 123.7(8) . . ?
C8D C9D C10D 124.7(8) . . ?
C9D C10D C11D 120.8(8) . . ?
C9D C10D C28D 119.3(8) . . ?
C11D C10D C28D 119.7(8) . . ?
N3D C11D C10D 121.3(7) . . ?
N3D C11D C12D 108.1(8) . . ?
C10D C11D C12D 130.4(8) . . ?
C11D C12D H12D 126.1 . . ?
C11D C12D C13D 107.8(8) . . ?
H12D C12D C13D 126.1 . . ?
C12D C13D H13D 126.4 . . ?
C12D C13D C14D 107.1(8) . . ?
H13D C13D C14D 126.4 . . ?
N3D C14D C13D 107.2(8) . . ?
N3D C14D C15D 126.2(8) . . ?
C13D C14D C15D 126.4(8) . . ?
C14D C15D C16D 126.4(8) . . ?
C14D C15D C45D 116.1(8) . . ?
C16D C15D C45D 117.5(8) . . ?
N4D C16D C15D 125.0(8) . . ?
N4D C16D C17D 108.6(7) . . ?
C15D C16D C17D 126.1(8) . . ?
C16D C17D H17D 126.1 . . ?
C16D C17D C18D 107.8(8) . . ?
H17D C17D C18D 126.1 . . ?
C17D C18D H18D 126.9 . . ?
C17D C18D C19D 106.1(9) . . ?
H18D C18D C19D 126.9 . . ?
N4D C19D C18D 112.6(8) . . ?
N4D C19D C20D 124.5(8) . . ?
C18D C19D C20D 122.8(8) . . ?
C1D C20D C19D 119.0(7) . . ?
C1D C20D C21D 122.1(7) . . ?
C19D C20D C21D 118.9(8) . . ?
C20D C21D S1D 123.7(7) . . ?
C20D C21D S2D 123.2(6) . . ?
S1D C21D S2D 112.9(5) . . ?
C23D C22D C27D 119.4(9) . . ?
C23D C22D S1D 117.8(7) . . ?
C27D C22D S1D 122.8(8) . . ?
C22D C23D C24D 120.7(10) . . ?
C22D C23D S2D 115.7(7) . . ?
C24D C23D S2D 123.6(9) . . ?
C23D C24D H24D 119.9 . . ?
C23D C24D C25D 120.1(12) . . ?
H24D C24D C25D 119.9 . . ?
C24D C25D H25D 120.5 . . ?
C24D C25D C26D 119.0(11) . . ?
H25D C25D C26D 120.5 . . ?
C25D C26D H26D 119.1 . . ?
C25D C26D C27D 121.8(11) . . ?
H26D C26D C27D 119.1 . . ?
C22D C27D C26D 119.0(11) . . ?
C22D C27D H27D 120.5 . . ?
C26D C27D H27D 120.5 . . ?
C10D C28D C29D 121.8(9) . . ?
C10D C28D C30D 124.2(9) . . ?
C29D C28D C30D 113.5(9) . . ?
N5D C29D C28D 174.5(12) . . ?
N6D C30D C28D 176.9(13) . . ?
C5D C31D C32D 121.0(8) . . ?
C5D C31D C36D 119.1(8) . . ?
C32D C31D C36D 119.7(8) . . ?
C31D C32D H32D 119.2 . . ?
C31D C32D C33D 121.6(9) . . ?
H32D C32D C33D 119.2 . . ?
C32D C33D C34D 115.9(9) . . ?
C32D C33D C37D 123.0(10) . . ?
C34D C33D C37D 120.4(9) . . ?
C33D C34D H34D 117.9 . . ?
C33D C34D C35D 124.3(9) . . ?
H34D C34D C35D 117.9 . . ?
C34D C35D C36D 116.6(9) . . ?
C34D C35D C41D 123.6(9) . . ?
C36D C35D C41D 118.9(10) . . ?
C31D C36D C35D 121.3(10) . . ?
C31D C36D H36D 119.3 . . ?
C35D C36D H36D 119.3 . . ?
C33D C37D C38D 111.5(10) . . ?
C33D C37D C39D 107.3(11) . . ?
C33D C37D C40D 110.0(10) . . ?
C38D C37D C39D 108.1(12) . . ?
C38D C37D C40D 109.4(12) . . ?
C39D C37D C40D 110.5(11) . . ?
C37D C38D H38J 109.5 . . ?
C37D C38D H38K 109.5 . . ?
C37D C38D H38L 109.5 . . ?
H38J C38D H38K 109.5 . . ?
H38J C38D H38L 109.5 . . ?
H38K C38D H38L 109.5 . . ?
C37D C39D H39J 109.5 . . ?
C37D C39D H39K 109.5 . . ?
C37D C39D H39L 109.5 . . ?
H39J C39D H39K 109.5 . . ?
H39J C39D H39L 109.5 . . ?
H39K C39D H39L 109.5 . . ?
C37D C40D H40J 109.5 . . ?
C37D C40D H40K 109.5 . . ?
C37D C40D H40L 109.5 . . ?
H40J C40D H40K 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?
C35D C41D C42D 108.3(11) . . ?
C35D C41D C43D 112.4(10) . . ?
C35D C41D C44D 107.1(11) . . ?
C42D C41D C43D 107.0(12) . . ?
C42D C41D C44D 109.7(13) . . ?
C43D C41D C44D 112.3(13) . . ?
C41D C42D H42J 109.5 . . ?
C41D C42D H42K 109.5 . . ?
C41D C42D H42L 109.5 . . ?
H42J C42D H42K 109.5 . . ?
H42J C42D H42L 109.5 . . ?
H42K C42D H42L 109.5 . . ?
C41D C43D H43J 109.5 . . ?
C41D C43D H43K 109.5 . . ?
C41D C43D H43L 109.5 . . ?
H43J C43D H43K 109.5 . . ?
H43J C43D H43L 109.5 . . ?
H43K C43D H43L 109.5 . . ?
C41D C44D H44J 109.5 . . ?
C41D C44D H44K 109.5 . . ?
C41D C44D H44L 109.5 . . ?
H44J C44D H44K 109.5 . . ?
H44J C44D H44L 109.5 . . ?
H44K C44D H44L 109.5 . . ?
C15D C45D C46D 121.8(8) . . ?
C15D C45D C50D 118.3(8) . . ?
C46D C45D C50D 119.9(8) . . ?
C45D C46D H46D 120.1 . . ?
C45D C46D C47D 119.7(8) . . ?
H46D C46D C47D 120.1 . . ?
C46D C47D C48D 117.9(8) . . ?
C46D C47D C51D 118.0(8) . . ?
C48D C47D C51D 124.1(8) . . ?
C47D C48D H48D 117.8 . . ?
C47D C48D C49D 124.3(9) . . ?
H48D C48D C49D 117.8 . . ?
C48D C49D C50D 117.5(8) . . ?
C48D C49D C55D 124.8(8) . . ?
C50D C49D C55D 117.7(8) . . ?
C45D C50D C49D 120.6(8) . . ?
C45D C50D H50D 119.7 . . ?
C49D C50D H50D 119.7 . . ?
C47D C51D C52D 110.0(11) . . ?
C47D C51D C53D 109.5(10) . . ?
C47D C51D C54D 109.2(10) . . ?
C47D C51D C52Z 108.0(8) . . ?
C47D C51D C53Z 110.4(8) . . ?
C47D C51D C54Z 108.7(8) . . ?
C52D C51D C53D 110.2(17) . . ?
C52D C51D C54D 108.3(16) . . ?
C53D C51D C54D 109.6(17) . . ?
C52Z C51D C53Z 110.0(11) . . ?
C52Z C51D C54Z 109.3(11) . . ?
C53Z C51D C54Z 110.4(11) . . ?
C51D C52D H52J 109.5 . . ?
C51D C52D H52K 109.5 . . ?
C51D C52D H52L 109.5 . . ?
H52J C52D H52K 109.5 . . ?
H52J C52D H52L 109.5 . . ?
H52K C52D H52L 109.5 . . ?
C51D C53D H53J 109.5 . . ?
C51D C53D H53K 109.5 . . ?
C51D C53D H53L 109.5 . . ?
H53J C53D H53K 109.5 . . ?
H53J C53D H53L 109.5 . . ?
H53K C53D H53L 109.5 . . ?
C51D C54D H54J 109.5 . . ?
C51D C54D H54K 109.5 . . ?
C51D C54D H54L 109.5 . . ?
H54J C54D H54K 109.5 . . ?
H54J C54D H54L 109.5 . . ?
H54K C54D H54L 109.5 . . ?
C49D C55D C56D 109.7(8) . . ?
C49D C55D C57D 109.5(8) . . ?
C49D C55D C58D 109.3(8) . . ?
C49D C55D C56Z 109.8(12) . . ?
C49D C55D C57Z 109.4(12) . . ?
C49D C55D C58Z 109.2(12) . . ?
C56D C55D C57D 109.2(11) . . ?
C56D C55D C58D 107.3(11) . . ?
C57D C55D C58D 111.9(11) . . ?
C56Z C55D C57Z 110.2(18) . . ?
C56Z C55D C58Z 109.9(18) . . ?
C57Z C55D C58Z 108.3(17) . . ?
C55D C56D H56J 109.5 . . ?
C55D C56D H56K 109.5 . . ?
C55D C56D H56L 109.5 . . ?
H56J C56D H56K 109.5 . . ?
H56J C56D H56L 109.5 . . ?
H56K C56D H56L 109.5 . . ?
C55D C57D H57J 109.5 . . ?
C55D C57D H57K 109.5 . . ?
C55D C57D H57L 109.5 . . ?
H57J C57D H57K 109.5 . . ?
H57J C57D H57L 109.5 . . ?
H57K C57D H57L 109.5 . . ?
C55D C58D H58J 109.5 . . ?
C55D C58D H58K 109.5 . . ?
C55D C58D H58L 109.5 . . ?
H58J C58D H58K 109.5 . . ?
H58J C58D H58L 109.5 . . ?
H58K C58D H58L 109.5 . . ?
C21D S1D C22D 96.4(4) . . ?
C21D S2D C23D 97.1(4) . . ?
C37A C38W H38M 109.5 . . ?
C37A C38W H38N 109.5 . . ?
C37A C38W H38O 109.5 . . ?
H38M C38W H38N 109.5 . . ?
H38M C38W H38O 109.5 . . ?
H38N C38W H38O 109.5 . . ?
C37A C39W H39M 109.5 . . ?
C37A C39W H39N 109.5 . . ?
C37A C39W H39O 109.5 . . ?
H39M C39W H39N 109.5 . . ?
H39M C39W H39O 109.5 . . ?
H39N C39W H39O 109.5 . . ?
C37A C40W H40M 109.5 . . ?
C37A C40W H40N 109.5 . . ?
C37A C40W H40O 109.5 . . ?
H40M C40W H40N 109.5 . . ?
H40M C40W H40O 109.5 . . ?
H40N C40W H40O 109.5 . . ?
C41A C42W H42M 109.5 . . ?
C41A C42W H42N 109.5 . . ?
C41A C42W H42O 109.5 . . ?
H42M C42W H42N 109.5 . . ?
H42M C42W H42O 109.5 . . ?
H42N C42W H42O 109.5 . . ?
C41A C43W H43M 109.5 . . ?
C41A C43W H43N 109.5 . . ?
C41A C43W H43O 109.5 . . ?
H43M C43W H43N 109.5 . . ?
H43M C43W H43O 109.5 . . ?
H43N C43W H43O 109.5 . . ?
C41A C44W H44M 109.5 . . ?
C41A C44W H44N 109.5 . . ?
C41A C44W H44O 109.5 . . ?
H44M C44W H44N 109.5 . . ?
H44M C44W H44O 109.5 . . ?
H44N C44W H44O 109.5 . . ?
C37B C38X H38P 109.5 . . ?
C37B C38X H38Q 109.5 . . ?
C37B C38X H38R 109.5 . . ?
H38P C38X H38Q 109.5 . . ?
H38P C38X H38R 109.5 . . ?
H38Q C38X H38R 109.5 . . ?
C37B C39X H39P 109.5 . . ?
C37B C39X H39Q 109.5 . . ?
C37B C39X H39R 109.5 . . ?
H39P C39X H39Q 109.5 . . ?
H39P C39X H39R 109.5 . . ?
H39Q C39X H39R 109.5 . . ?
C37B C40X H40P 109.5 . . ?
C37B C40X H40Q 109.5 . . ?
C37B C40X H40R 109.5 . . ?
H40P C40X H40Q 109.5 . . ?
H40P C40X H40R 109.5 . . ?
H40Q C40X H40R 109.5 . . ?
C41B C42X H42P 109.5 . . ?
C41B C42X H42Q 109.5 . . ?
C41B C42X H42R 109.5 . . ?
H42P C42X H42Q 109.5 . . ?
H42P C42X H42R 109.5 . . ?
H42Q C42X H42R 109.5 . . ?
C41B C43X H43P 109.5 . . ?
C41B C43X H43Q 109.5 . . ?
C41B C43X H43R 109.5 . . ?
H43P C43X H43Q 109.5 . . ?
H43P C43X H43R 109.5 . . ?
H43Q C43X H43R 109.5 . . ?
C41B C44X H44P 109.5 . . ?
C41B C44X H44Q 109.5 . . ?
C41B C44X H44R 109.5 . . ?
H44P C44X H44Q 109.5 . . ?
H44P C44X H44R 109.5 . . ?
H44Q C44X H44R 109.5 . . ?
C41C C42Y H42S 109.5 . . ?
C41C C42Y H42T 109.5 . . ?
C41C C42Y H42U 109.5 . . ?
H42S C42Y H42T 109.5 . . ?
H42S C42Y H42U 109.5 . . ?
H42T C42Y H42U 109.5 . . ?
C41C C43Y H43S 109.5 . . ?
C41C C43Y H43T 109.5 . . ?
C41C C43Y H43U 109.5 . . ?
H43S C43Y H43T 109.5 . . ?
H43S C43Y H43U 109.5 . . ?
H43T C43Y H43U 109.5 . . ?
C41C C44Y H44S 109.5 . . ?
C41C C44Y H44T 109.5 . . ?
C41C C44Y H44U 109.5 . . ?
H44S C44Y H44T 109.5 . . ?
H44S C44Y H44U 109.5 . . ?
H44T C44Y H44U 109.5 . . ?
C51D C52Z H52M 109.5 . . ?
C51D C52Z H52N 109.5 . . ?
C51D C52Z H52O 109.5 . . ?
H52M C52Z H52N 109.5 . . ?
H52M C52Z H52O 109.5 . . ?
H52N C52Z H52O 109.5 . . ?
C51D C53Z H53M 109.5 . . ?
C51D C53Z H53N 109.5 . . ?
C51D C53Z H53O 109.5 . . ?
H53M C53Z H53N 109.5 . . ?
H53M C53Z H53O 109.5 . . ?
H53N C53Z H53O 109.5 . . ?
C51D C54Z H54M 109.5 . . ?
C51D C54Z H54N 109.5 . . ?
C51D C54Z H54O 109.5 . . ?
H54M C54Z H54N 109.5 . . ?
H54M C54Z H54O 109.5 . . ?
H54N C54Z H54O 109.5 . . ?
C55D C56Z H56M 109.5 . . ?
C55D C56Z H56N 109.5 . . ?
C55D C56Z H56O 109.5 . . ?
H56M C56Z H56N 109.5 . . ?
H56M C56Z H56O 109.5 . . ?
H56N C56Z H56O 109.5 . . ?
C55D C57Z H57M 109.5 . . ?
C55D C57Z H57N 109.5 . . ?
C55D C57Z H57O 109.5 . . ?
H57M C57Z H57N 109.5 . . ?
H57M C57Z H57O 109.5 . . ?
H57N C57Z H57O 109.5 . . ?
C55D C58Z H58M 109.5 . . ?
C55D C58Z H58N 109.5 . . ?
C55D C58Z H58O 109.5 . . ?
H58M C58Z H58N 109.5 . . ?
H58M C58Z H58O 109.5 . . ?
H58N C58Z H58O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A N1A C1A C2A -2.8(11) . . . . ?
C4A N1A C1A C20A -177.9(8) . . . . ?
N1A C1A C2A C3A 0.2(11) . . . . ?
C20A C1A C2A C3A 174.9(9) . . . . ?
C1A C2A C3A C4A 2.4(12) . . . . ?
C1A N1A C4A C3A 4.2(11) . . . . ?
C1A N1A C4A C5A -173.0(9) . . . . ?
C2A C3A C4A N1A -4.0(11) . . . . ?
C2A C3A C4A C5A 173.0(10) . . . . ?
N1A C4A C5A C6A 6.6(16) . . . . ?
N1A C4A C5A C31A 177.2(9) . . . . ?
C3A C4A C5A C6A -170.0(10) . . . . ?
C3A C4A C5A C31A 0.5(15) . . . . ?
C4A C5A C6A N2A -4.1(16) . . . . ?
C4A C5A C6A C7A 177.2(10) . . . . ?
C31A C5A C6A N2A -174.6(9) . . . . ?
C31A C5A C6A C7A 6.7(14) . . . . ?
C9A N2A C6A C5A 176.5(10) . . . . ?
C9A N2A C6A C7A -4.7(11) . . . . ?
N2A C6A C7A C8A 4.0(12) . . . . ?
C5A C6A C7A C8A -177.1(10) . . . . ?
C6A C7A C8A C9A -1.7(12) . . . . ?
C6A N2A C9A C8A 3.7(11) . . . . ?
C6A N2A C9A C10A -173.3(9) . . . . ?
C7A C8A C9A N2A -1.2(12) . . . . ?
C7A C8A C9A C10A 175.8(10) . . . . ?
N2A C9A C10A C11A -39.2(14) . . . . ?
N2A C9A C10A C28A 147.0(10) . . . . ?
C8A C9A C10A C11A 144.1(10) . . . . ?
C8A C9A C10A C28A -29.6(15) . . . . ?
C14A N3A C11A C10A -174.3(10) . . . . ?
C14A N3A C11A C12A 1.0(13) . . . . ?
C9A C10A C11A N3A 32.4(15) . . . . ?
C9A C10A C11A C12A -141.9(12) . . . . ?
C28A C10A C11A N3A -153.7(11) . . . . ?
C28A C10A C11A C12A 32.0(18) . . . . ?
N3A C11A C12A C13A 1.0(14) . . . . ?
C10A C11A C12A C13A 176.0(12) . . . . ?
C11A C12A C13A C14A -2.6(14) . . . . ?
C11A N3A C14A C13A -2.6(13) . . . . ?
C11A N3A C14A C15A -178.0(11) . . . . ?
C12A C13A C14A N3A 3.2(13) . . . . ?
C12A C13A C14A C15A 178.4(11) . . . . ?
N3A C14A C15A C16A 4.6(19) . . . . ?
N3A C14A C15A C45A -175.2(10) . . . . ?
C13A C14A C15A C16A -169.8(12) . . . . ?
C13A C14A C15A C45A 10.4(17) . . . . ?
C14A C15A C16A N4A -1.8(18) . . . . ?
C14A C15A C16A C17A 174.0(11) . . . . ?
C45A C15A C16A N4A 178.0(9) . . . . ?
C45A C15A C16A C17A -6.2(17) . . . . ?
C19A N4A C16A C15A 172.4(10) . . . . ?
C19A N4A C16A C17A -3.9(11) . . . . ?
N4A C16A C17A C18A 2.9(12) . . . . ?
C15A C16A C17A C18A -173.4(11) . . . . ?
C16A C17A C18A C19A -0.7(12) . . . . ?
C16A N4A C19A C18A 3.6(11) . . . . ?
C16A N4A C19A C20A 178.6(9) . . . . ?
C17A C18A C19A N4A -1.9(12) . . . . ?
C17A C18A C19A C20A -177.0(9) . . . . ?
N1A C1A C20A C19A 26.3(14) . . . . ?
N1A C1A C20A C21A -145.8(9) . . . . ?
C2A C1A C20A C19A -147.8(10) . . . . ?
C2A C1A C20A C21A 40.1(15) . . . . ?
N4A C19A C20A C1A -33.9(14) . . . . ?
N4A C19A C20A C21A 138.2(10) . . . . ?
C18A C19A C20A C1A 140.6(10) . . . . ?
C18A C19A C20A C21A -47.3(14) . . . . ?
C1A C20A C21A S1A -3.0(14) . . . . ?
C1A C20A C21A S2A 174.4(7) . . . . ?
C19A C20A C21A S1A -175.2(7) . . . . ?
C19A C20A C21A S2A 2.3(13) . . . . ?
C27A C22A C23A C24A -1.3(16) . . . . ?
C27A C22A C23A S2A -177.0(8) . . . . ?
S1A C22A C23A C24A 178.9(9) . . . . ?
S1A C22A C23A S2A 3.2(11) . . . . ?
C22A C23A C24A C25A 1.2(17) . . . . ?
S2A C23A C24A C25A 176.6(9) . . . . ?
C23A C24A C25A C26A 0.2(18) . . . . ?
C24A C25A C26A C27A -1.5(19) . . . . ?
C25A C26A C27A C22A 1.3(17) . . . . ?
C23A C22A C27A C26A 0.0(16) . . . . ?
S1A C22A C27A C26A 179.8(9) . . . . ?
C9A C10A C28A C29A -6.2(16) . . . . ?
C9A C10A C28A C30A -176.1(10) . . . . ?
C11A C10A C28A C29A -179.9(10) . . . . ?
C11A C10A C28A C30A 10.1(17) . . . . ?
C4A C5A C31A C32A 86.0(12) . . . . ?
C4A C5A C31A C36A -101.9(12) . . . . ?
C6A C5A C31A C32A -102.6(12) . . . . ?
C6A C5A C31A C36A 69.5(13) . . . . ?
C5A C31A C32A C33A 173.3(10) . . . . ?
C36A C31A C32A C33A 0.9(17) . . . . ?
C31A C32A C33A C34A 0.3(18) . . . . ?
C31A C32A C33A C37A -175.4(11) . . . . ?
C32A C33A C34A C35A 2(2) . . . . ?
C37A C33A C34A C35A 178.2(12) . . . . ?
C33A C34A C35A C36A -6(2) . . . . ?
C33A C34A C35A C41A -178.7(12) . . . . ?
C34A C35A C36A C31A 6.9(18) . . . . ?
C41A C35A C36A C31A -179.9(10) . . . . ?
C5A C31A C36A C35A -177.0(10) . . . . ?
C32A C31A C36A C35A -4.6(17) . . . . ?
C32A C33A C37A C38A 5.4(18) . . . . ?
C32A C33A C37A C39A -115.5(15) . . . . ?
C32A C33A C37A C40A 126.5(15) . . . . ?
C32A C33A C37A C38W 64(4) . . . . ?
C32A C33A C37A C39W -56(4) . . . . ?
C32A C33A C37A C40W -176(5) . . . . ?
C34A C33A C37A C38A -170.2(14) . . . . ?
C34A C33A C37A C39A 68.9(16) . . . . ?
C34A C33A C37A C40A -49.1(16) . . . . ?
C34A C33A C37A C38W -112(4) . . . . ?
C34A C33A C37A C39W 128(4) . . . . ?
C34A C33A C37A C40W 9(5) . . . . ?
C34A C35A C41A C42A -57(3) . . . . ?
C34A C35A C41A C43A 62(3) . . . . ?
C34A C35A C41A C44A -178(3) . . . . ?
C34A C35A C41A C42W -8.6(19) . . . . ?
C34A C35A C41A C43W 114.9(18) . . . . ?
C34A C35A C41A C44W -128.2(17) . . . . ?
C36A C35A C41A C42A 130(2) . . . . ?
C36A C35A C41A C43A -111(2) . . . . ?
C36A C35A C41A C44A 9(3) . . . . ?
C36A C35A C41A C42W 178.5(16) . . . . ?
C36A C35A C41A C43W -57.9(17) . . . . ?
C36A C35A C41A C44W 58.9(17) . . . . ?
C14A C15A C45A C46A -63.4(15) . . . . ?
C14A C15A C45A C50A 114.1(12) . . . . ?
C16A C15A C45A C46A 116.8(12) . . . . ?
C16A C15A C45A C50A -65.8(14) . . . . ?
C15A C45A C46A C47A 178.0(10) . . . . ?
C50A C45A C46A C47A 0.6(17) . . . . ?
C45A C46A C47A C48A -1.8(16) . . . . ?
C45A C46A C47A C51A 177.6(10) . . . . ?
C46A C47A C48A C49A 1.5(17) . . . . ?
C51A C47A C48A C49A -178.0(10) . . . . ?
C47A C48A C49A C50A 0.0(17) . . . . ?
C47A C48A C49A C55A 179.2(10) . . . . ?
C15A C45A C50A C49A -176.5(10) . . . . ?
C46A C45A C50A C49A 0.9(17) . . . . ?
C48A C49A C50A C45A -1.3(16) . . . . ?
C55A C49A C50A C45A 179.6(10) . . . . ?
C46A C47A C51A C52A 0.0(15) . . . . ?
C46A C47A C51A C53A 120.1(12) . . . . ?
C46A C47A C51A C54A -122.4(12) . . . . ?
C48A C47A C51A C52A 179.4(11) . . . . ?
C48A C47A C51A C53A -60.5(14) . . . . ?
C48A C47A C51A C54A 57.0(13) . . . . ?
C48A C49A C55A C56A 20.7(16) . . . . ?
C48A C49A C55A C57A -98.8(13) . . . . ?
C48A C49A C55A C58A 143.6(13) . . . . ?
C50A C49A C55A C56A -160.2(12) . . . . ?
C50A C49A C55A C57A 80.4(14) . . . . ?
C50A C49A C55A C58A -37.3(15) . . . . ?
C20A C21A S1A C22A 170.2(9) . . . . ?
S2A C21A S1A C22A -7.5(7) . . . . ?
C23A C22A S1A C21A 2.7(9) . . . . ?
C27A C22A S1A C21A -177.1(9) . . . . ?
C22A C23A S2A C21A -7.3(9) . . . . ?
C24A C23A S2A C21A 177.1(10) . . . . ?
C20A C21A S2A C23A -168.9(9) . . . . ?
S1A C21A S2A C23A 8.9(7) . . . . ?
C4B N1B C1B C2B -0.7(11) . . . . ?
C4B N1B C1B C20B 178.9(9) . . . . ?
N1B C1B C2B C3B 0.2(12) . . . . ?
C20B C1B C2B C3B -179.4(10) . . . . ?
C1B C2B C3B C4B 0.4(12) . . . . ?
C1B N1B C4B C3B 0.9(11) . . . . ?
C1B N1B C4B C5B -172.2(9) . . . . ?
C2B C3B C4B N1B -0.8(11) . . . . ?
C2B C3B C4B C5B 171.8(10) . . . . ?
N1B C4B C5B C6B 1.7(17) . . . . ?
N1B C4B C5B C31B 177.7(9) . . . . ?
C3B C4B C5B C6B -169.7(11) . . . . ?
C3B C4B C5B C31B 6.3(16) . . . . ?
C4B C5B C6B N2B 0.7(17) . . . . ?
C4B C5B C6B C7B 177.9(10) . . . . ?
C31B C5B C6B N2B -175.3(9) . . . . ?
C31B C5B C6B C7B 1.9(15) . . . . ?
C9B N2B C6B C5B 173.9(10) . . . . ?
C9B N2B C6B C7B -3.8(11) . . . . ?
N2B C6B C7B C8B 2.8(12) . . . . ?
C5B C6B C7B C8B -174.8(10) . . . . ?
C6B C7B C8B C9B -0.7(12) . . . . ?
C6B N2B C9B C8B 3.4(11) . . . . ?
C6B N2B C9B C10B -176.4(9) . . . . ?
C7B C8B C9B N2B -1.8(12) . . . . ?
C7B C8B C9B C10B 178.1(9) . . . . ?
N2B C9B C10B C11B -38.5(14) . . . . ?
N2B C9B C10B C28B 146.0(10) . . . . ?
C8B C9B C10B C11B 141.7(10) . . . . ?
C8B C9B C10B C28B -33.8(15) . . . . ?
C14B N3B C11B C10B -179.3(10) . . . . ?
C14B N3B C11B C12B -0.2(13) . . . . ?
C9B C10B C11B N3B 33.5(15) . . . . ?
C9B C10B C11B C12B -145.5(12) . . . . ?
C28B C10B C11B N3B -151.0(11) . . . . ?
C28B C10B C11B C12B 30.0(18) . . . . ?
N3B C11B C12B C13B -2.4(14) . . . . ?
C10B C11B C12B C13B 176.7(12) . . . . ?
C11B C12B C13B C14B 4.0(15) . . . . ?
C11B N3B C14B C13B 2.7(13) . . . . ?
C11B N3B C14B C15B -176.7(11) . . . . ?
C12B C13B C14B N3B -4.1(14) . . . . ?
C12B C13B C14B C15B 175.2(12) . . . . ?
N3B C14B C15B C16B 6.1(19) . . . . ?
N3B C14B C15B C45B -174.4(10) . . . . ?
C13B C14B C15B C16B -173.1(12) . . . . ?
C13B C14B C15B C45B 6.5(18) . . . . ?
C14B C15B C16B N4B -2.6(19) . . . . ?
C14B C15B C16B C17B 170.8(12) . . . . ?
C45B C15B C16B N4B 177.9(10) . . . . ?
C45B C15B C16B C17B -8.8(18) . . . . ?
C19B N4B C16B C15B 173.2(11) . . . . ?
C19B N4B C16B C17B -1.2(11) . . . . ?
N4B C16B C17B C18B 1.2(13) . . . . ?
C15B C16B C17B C18B -173.1(11) . . . . ?
C16B C17B C18B C19B -0.7(12) . . . . ?
C16B N4B C19B C18B 0.8(11) . . . . ?
C16B N4B C19B C20B -179.3(9) . . . . ?
C17B C18B C19B N4B -0.1(12) . . . . ?
C17B C18B C19B C20B -179.9(10) . . . . ?
N1B C1B C20B C19B 32.5(14) . . . . ?
N1B C1B C20B C21B -145.6(10) . . . . ?
C2B C1B C20B C19B -148.0(10) . . . . ?
C2B C1B C20B C21B 33.9(16) . . . . ?
N4B C19B C20B C1B -37.2(14) . . . . ?
N4B C19B C20B C21B 141.0(10) . . . . ?
C18B C19B C20B C1B 142.6(10) . . . . ?
C18B C19B C20B C21B -39.2(14) . . . . ?
C1B C20B C21B S1B -0.6(14) . . . . ?
C1B C20B C21B S2B 175.6(7) . . . . ?
C19B C20B C21B S1B -178.7(7) . . . . ?
C19B C20B C21B S2B -2.5(13) . . . . ?
C27B C22B C23B C24B -0.4(17) . . . . ?
C27B C22B C23B S2B -177.9(8) . . . . ?
S1B C22B C23B C24B -179.5(9) . . . . ?
S1B C22B C23B S2B 3.0(12) . . . . ?
C22B C23B C24B C25B 1.4(17) . . . . ?
S2B C23B C24B C25B 178.7(9) . . . . ?
C23B C24B C25B C26B -3.7(19) . . . . ?
C24B C25B C26B C27B 5(2) . . . . ?
C25B C26B C27B C22B -4.0(19) . . . . ?
C23B C22B C27B C26B 1.6(17) . . . . ?
S1B C22B C27B C26B -179.4(9) . . . . ?
C9B C10B C28B C29B -6.1(16) . . . . ?
C9B C10B C28B C30B -177.3(10) . . . . ?
C11B C10B C28B C29B 178.5(10) . . . . ?
C11B C10B C28B C30B 7.3(17) . . . . ?
C4B C5B C31B C32B 77.3(13) . . . . ?
C4B C5B C31B C36B -104.5(12) . . . . ?
C6B C5B C31B C32B -106.3(12) . . . . ?
C6B C5B C31B C36B 72.0(13) . . . . ?
C5B C31B C32B C33B 175.7(10) . . . . ?
C36B C31B C32B C33B -2.6(17) . . . . ?
C31B C32B C33B C34B 3.5(17) . . . . ?
C31B C32B C33B C37B -173.4(10) . . . . ?
C32B C33B C34B C35B -3.4(18) . . . . ?
C37B C33B C34B C35B 173.6(11) . . . . ?
C33B C34B C35B C36B 2.3(19) . . . . ?
C33B C34B C35B C41B -179.3(11) . . . . ?
C34B C35B C36B C31B -1.2(18) . . . . ?
C41B C35B C36B C31B -179.6(10) . . . . ?
C5B C31B C36B C35B -177.0(10) . . . . ?
C32B C31B C36B C35B 1.4(17) . . . . ?
C32B C33B C37B C38B 1.9(16) . . . . ?
C32B C33B C37B C39B -119.0(15) . . . . ?
C32B C33B C37B C40B 119.8(14) . . . . ?
C32B C33B C37B C38X -49(3) . . . . ?
C32B C33B C37B C39X -167(3) . . . . ?
C32B C33B C37B C40X 72(3) . . . . ?
C34B C33B C37B C38B -174.9(13) . . . . ?
C34B C33B C37B C39B 64.3(16) . . . . ?
C34B C33B C37B C40B -57.0(15) . . . . ?
C34B C33B C37B C38X 135(3) . . . . ?
C34B C33B C37B C39X 17(3) . . . . ?
C34B C33B C37B C40X -105(3) . . . . ?
C34B C35B C41B C42B 5.6(19) . . . . ?
C34B C35B C41B C43B 126.0(17) . . . . ?
C34B C35B C41B C44B -117.6(17) . . . . ?
C34B C35B C41B C42X 48(2) . . . . ?
C34B C35B C41B C43X 168(2) . . . . ?
C34B C35B C41B C44X -71(3) . . . . ?
C36B C35B C41B C42B -176.1(16) . . . . ?
C36B C35B C41B C43B -55.7(17) . . . . ?
C36B C35B C41B C44B 60.7(17) . . . . ?
C36B C35B C41B C42X -134(2) . . . . ?
C36B C35B C41B C43X -13(2) . . . . ?
C36B C35B C41B C44X 108(2) . . . . ?
C14B C15B C45B C46B -70.6(14) . . . . ?
C14B C15B C45B C50B 109.2(12) . . . . ?
C16B C15B C45B C46B 109.0(13) . . . . ?
C16B C15B C45B C50B -71.2(15) . . . . ?
C15B C45B C46B C47B -178.5(11) . . . . ?
C50B C45B C46B C47B 1.7(18) . . . . ?
C45B C46B C47B C48B -1.4(18) . . . . ?
C45B C46B C47B C51B 177.7(11) . . . . ?
C46B C47B C48B C49B 1.5(19) . . . . ?
C51B C47B C48B C49B -177.6(11) . . . . ?
C47B C48B C49B C50B -1.9(17) . . . . ?
C47B C48B C49B C55B 178.6(11) . . . . ?
C15B C45B C50B C49B 178.0(10) . . . . ?
C46B C45B C50B C49B -2.2(17) . . . . ?
C48B C49B C50B C45B 2.2(16) . . . . ?
C55B C49B C50B C45B -178.3(10) . . . . ?
C46B C47B C51B C52B 6.3(17) . . . . ?
C46B C47B C51B C53B 126.5(14) . . . . ?
C46B C47B C51B C54B -112.2(13) . . . . ?
C48B C47B C51B C52B -174.6(13) . . . . ?
C48B C47B C51B C53B -54.5(17) . . . . ?
C48B C47B C51B C54B 66.8(15) . . . . ?
C48B C49B C55B C56B 38.5(15) . . . . ?
C48B C49B C55B C57B -81.3(13) . . . . ?
C48B C49B C55B C58B 159.2(11) . . . . ?
C50B C49B C55B C56B -140.9(12) . . . . ?
C50B C49B C55B C57B 99.3(13) . . . . ?
C50B C49B C55B C58B -20.2(15) . . . . ?
C23B C22B S1B C21B 2.4(10) . . . . ?
C27B C22B S1B C21B -176.6(9) . . . . ?
C20B C21B S1B C22B 169.6(9) . . . . ?
S2B C21B S1B C22B -7.0(7) . . . . ?
C20B C21B S2B C23B -168.2(9) . . . . ?
S1B C21B S2B C23B 8.4(6) . . . . ?
C22B C23B S2B C21B -6.9(9) . . . . ?
C24B C23B S2B C21B 175.6(10) . . . . ?
C4C N1C C1C C2C -1.3(11) . . . . ?
C4C N1C C1C C20C -178.6(9) . . . . ?
N1C C1C C2C C3C 2.0(12) . . . . ?
C20C C1C C2C C3C 179.0(10) . . . . ?
C1C C2C C3C C4C -2.0(12) . . . . ?
C1C N1C C4C C3C 0.0(11) . . . . ?
C1C N1C C4C C5C -178.5(9) . . . . ?
C2C C3C C4C N1C 1.3(12) . . . . ?
C2C C3C C4C C5C 179.7(10) . . . . ?
N1C C4C C5C C6C -1.7(17) . . . . ?
N1C C4C C5C C31C -177.2(9) . . . . ?
C3C C4C C5C C6C -179.9(11) . . . . ?
C3C C4C C5C C31C 4.6(15) . . . . ?
C4C C5C C6C N2C -3.3(17) . . . . ?
C4C C5C C6C C7C 177.8(10) . . . . ?
C31C C5C C6C N2C 172.2(9) . . . . ?
C31C C5C C6C C7C -6.7(14) . . . . ?
C9C N2C C6C C5C -175.7(9) . . . . ?
C9C N2C C6C C7C 3.3(10) . . . . ?
N2C C6C C7C C8C -2.3(11) . . . . ?
C5C C6C C7C C8C 176.8(10) . . . . ?
C6C C7C C8C C9C 0.3(11) . . . . ?
C6C N2C C9C C8C -3.3(11) . . . . ?
C6C N2C C9C C10C 175.4(9) . . . . ?
C7C C8C C9C N2C 1.9(12) . . . . ?
C7C C8C C9C C10C -176.8(9) . . . . ?
N2C C9C C10C C11C 38.1(14) . . . . ?
N2C C9C C10C C28C -145.3(10) . . . . ?
C8C C9C C10C C11C -143.3(9) . . . . ?
C8C C9C C10C C28C 33.3(14) . . . . ?
C14C N3C C11C C10C 174.3(9) . . . . ?
C14C N3C C11C C12C -0.7(12) . . . . ?
C9C C10C C11C N3C -25.3(13) . . . . ?
C9C C10C C11C C12C 148.5(11) . . . . ?
C28C C10C C11C N3C 158.1(9) . . . . ?
C28C C10C C11C C12C -28.1(16) . . . . ?
N3C C11C C12C C13C 0.3(12) . . . . ?
C10C C11C C12C C13C -174.2(10) . . . . ?
C11C C12C C13C C14C 0.1(13) . . . . ?
C11C N3C C14C C13C 0.7(12) . . . . ?
C11C N3C C14C C15C 176.6(10) . . . . ?
C12C C13C C14C N3C -0.5(12) . . . . ?
C12C C13C C14C C15C -176.3(11) . . . . ?
N3C C14C C15C C16C -4.0(19) . . . . ?
N3C C14C C15C C45C 177.9(10) . . . . ?
C13C C14C C15C C16C 171.0(11) . . . . ?
C13C C14C C15C C45C -7.0(17) . . . . ?
C14C C15C C16C N4C -3.1(19) . . . . ?
C14C C15C C16C C17C -176.2(11) . . . . ?
C45C C15C C16C N4C 174.9(10) . . . . ?
C45C C15C C16C C17C 1.8(17) . . . . ?
C19C N4C C16C C15C -171.9(11) . . . . ?
C19C N4C C16C C17C 2.0(13) . . . . ?
N4C C16C C17C C18C -2.0(14) . . . . ?
C15C C16C C17C C18C 172.2(12) . . . . ?
C16C C17C C18C C19C 1.1(14) . . . . ?
C16C N4C C19C C18C -1.3(13) . . . . ?
C16C N4C C19C C20C -176.0(10) . . . . ?
C17C C18C C19C N4C 0.1(15) . . . . ?
C17C C18C C19C C20C 174.9(10) . . . . ?
N1C C1C C20C C19C -33.5(14) . . . . ?
N1C C1C C20C C21C 151.6(10) . . . . ?
C2C C1C C20C C19C 149.9(11) . . . . ?
C2C C1C C20C C21C -25.0(17) . . . . ?
N4C C19C C20C C1C 33.6(15) . . . . ?
N4C C19C C20C C21C -151.5(11) . . . . ?
C18C C19C C20C C1C -140.5(11) . . . . ?
C18C C19C C20C C21C 34.5(16) . . . . ?
C1C C20C C21C S1C -1.0(15) . . . . ?
C1C C20C C21C S2C -170.4(8) . . . . ?
C19C C20C C21C S1C -175.9(8) . . . . ?
C19C C20C C21C S2C 14.7(14) . . . . ?
C27C C22C C23C C24C 5.2(17) . . . . ?
C27C C22C C23C S2C -177.3(9) . . . . ?
S1C C22C C23C C24C -179.9(9) . . . . ?
S1C C22C C23C S2C -2.4(12) . . . . ?
C22C C23C C24C C25C -6.9(18) . . . . ?
S2C C23C C24C C25C 175.9(9) . . . . ?
C23C C24C C25C C26C 7.7(18) . . . . ?
C24C C25C C26C C27C -6.5(18) . . . . ?
C25C C26C C27C C22C 4.5(18) . . . . ?
C23C C22C C27C C26C -4.0(17) . . . . ?
S1C C22C C27C C26C -178.6(9) . . . . ?
C9C C10C C28C C29C 6.4(14) . . . . ?
C9C C10C C28C C30C -178.1(9) . . . . ?
C11C C10C C28C C29C -177.1(9) . . . . ?
C11C C10C C28C C30C -1.7(15) . . . . ?
C4C C5C C31C C32C 67.8(14) . . . . ?
C4C C5C C31C C36C -116.4(12) . . . . ?
C6C C5C C31C C32C -108.3(12) . . . . ?
C6C C5C C31C C36C 67.5(14) . . . . ?
C5C C31C C32C C33C 176.9(10) . . . . ?
C36C C31C C32C C33C 1.2(18) . . . . ?
C31C C32C C33C C34C -2.7(18) . . . . ?
C31C C32C C33C C37C -178.4(11) . . . . ?
C32C C33C C34C C35C 5(2) . . . . ?
C37C C33C C34C C35C -179.2(13) . . . . ?
C33C C34C C35C C36C -5(2) . . . . ?
C33C C34C C35C C41C -176.8(12) . . . . ?
C34C C35C C36C C31C 4(2) . . . . ?
C41C C35C C36C C31C 175.2(12) . . . . ?
C5C C31C C36C C35C -177.4(11) . . . . ?
C32C C31C C36C C35C -2(2) . . . . ?
C32C C33C C37C C38C -9.0(17) . . . . ?
C32C C33C C37C C39C -129.1(13) . . . . ?
C32C C33C C37C C40C 110.3(13) . . . . ?
C34C C33C C37C C38C 175.3(12) . . . . ?
C34C C33C C37C C39C 55.3(16) . . . . ?
C34C C33C C37C C40C -65.4(15) . . . . ?
C34C C35C C41C C42C 66.1(19) . . . . ?
C34C C35C C41C C43C -169.9(17) . . . . ?
C34C C35C C41C C44C -56.2(19) . . . . ?
C34C C35C C41C C42Y 104(2) . . . . ?
C34C C35C C41C C43Y -139(3) . . . . ?
C34C C35C C41C C44Y -10(3) . . . . ?
C36C C35C C41C C42C -105.3(18) . . . . ?
C36C C35C C41C C43C 18.7(19) . . . . ?
C36C C35C C41C C44C 132.4(18) . . . . ?
C36C C35C C41C C42Y -67(2) . . . . ?
C36C C35C C41C C43Y 50(3) . . . . ?
C36C C35C C41C C44Y 178(3) . . . . ?
C14C C15C C45C C46C -110.7(12) . . . . ?
C14C C15C C45C C50C 68.4(13) . . . . ?
C16C C15C C45C C46C 71.0(14) . . . . ?
C16C C15C C45C C50C -109.9(12) . . . . ?
C15C C45C C46C C47C -175.8(9) . . . . ?
C50C C45C C46C C47C 5.1(16) . . . . ?
C45C C46C C47C C48C -4.9(16) . . . . ?
C45C C46C C47C C51C 176.1(9) . . . . ?
C46C C47C C48C C49C 1.9(17) . . . . ?
C51C C47C C48C C49C -179.1(10) . . . . ?
C47C C48C C49C C50C 0.8(16) . . . . ?
C47C C48C C49C C55C -178.4(10) . . . . ?
C15C C45C C50C C49C 178.5(9) . . . . ?
C46C C45C C50C C49C -2.3(16) . . . . ?
C48C C49C C50C C45C -0.6(15) . . . . ?
C55C C49C C50C C45C 178.6(9) . . . . ?
C46C C47C C51C C52C 61.7(12) . . . . ?
C46C C47C C51C C53C -177.3(10) . . . . ?
C46C C47C C51C C54C -58.2(12) . . . . ?
C48C C47C C51C C52C -117.3(12) . . . . ?
C48C C47C C51C C53C 3.7(15) . . . . ?
C48C C47C C51C C54C 122.8(12) . . . . ?
C48C C49C C55C C56C -6.1(15) . . . . ?
C48C C49C C55C C57C -125.8(11) . . . . ?
C48C C49C C55C C58C 113.4(12) . . . . ?
C50C C49C C55C C56C 174.7(11) . . . . ?
C50C C49C C55C C57C 55.0(12) . . . . ?
C50C C49C C55C C58C -65.7(12) . . . . ?
C23C C22C S1C C21C 2.2(10) . . . . ?
C27C C22C S1C C21C 176.9(10) . . . . ?
C20C C21C S1C C22C -171.5(9) . . . . ?
S2C C21C S1C C22C -1.2(7) . . . . ?
C20C C21C S2C C23C 170.6(9) . . . . ?
S1C C21C S2C C23C 0.2(7) . . . . ?
C22C C23C S2C C21C 1.3(9) . . . . ?
C24C C23C S2C C21C 178.7(11) . . . . ?
C4D N1D C1D C2D 2.0(11) . . . . ?
C4D N1D C1D C20D -178.3(9) . . . . ?
N1D C1D C2D C3D 0.3(12) . . . . ?
C20D C1D C2D C3D -179.4(10) . . . . ?
C1D C2D C3D C4D -2.4(12) . . . . ?
C1D N1D C4D C3D -3.5(11) . . . . ?
C1D N1D C4D C5D 179.2(9) . . . . ?
C2D C3D C4D N1D 3.6(12) . . . . ?
C2D C3D C4D C5D -179.3(11) . . . . ?
N1D C4D C5D C6D -3.2(17) . . . . ?
N1D C4D C5D C31D -178.4(9) . . . . ?
C3D C4D C5D C6D -179.9(11) . . . . ?
C3D C4D C5D C31D 5.0(16) . . . . ?
C4D C5D C6D N2D -0.3(18) . . . . ?
C4D C5D C6D C7D 179.1(10) . . . . ?
C31D C5D C6D N2D 174.8(9) . . . . ?
C31D C5D C6D C7D -5.7(15) . . . . ?
C9D N2D C6D C5D -176.6(10) . . . . ?
C9D N2D C6D C7D 3.9(11) . . . . ?
N2D C6D C7D C8D -2.7(12) . . . . ?
C5D C6D C7D C8D 177.8(10) . . . . ?
C6D C7D C8D C9D 0.5(12) . . . . ?
C6D N2D C9D C8D -3.7(11) . . . . ?
C6D N2D C9D C10D 175.3(9) . . . . ?
C7D C8D C9D N2D 2.0(13) . . . . ?
C7D C8D C9D C10D -176.9(9) . . . . ?
N2D C9D C10D C11D 37.6(14) . . . . ?
N2D C9D C10D C28D -148.5(10) . . . . ?
C8D C9D C10D C11D -143.5(10) . . . . ?
C8D C9D C10D C28D 30.4(14) . . . . ?
C14D N3D C11D C10D 174.7(9) . . . . ?
C14D N3D C11D C12D -0.8(12) . . . . ?
C9D C10D C11D N3D -29.0(14) . . . . ?
C9D C10D C11D C12D 145.3(12) . . . . ?
C28D C10D C11D N3D 157.1(10) . . . . ?
C28D C10D C11D C12D -28.5(17) . . . . ?
N3D C11D C12D C13D 0.3(13) . . . . ?
C10D C11D C12D C13D -174.6(11) . . . . ?
C11D C12D C13D C14D 0.3(14) . . . . ?
C11D N3D C14D C13D 1.0(12) . . . . ?
C11D N3D C14D C15D 177.0(10) . . . . ?
C12D C13D C14D N3D -0.8(13) . . . . ?
C12D C13D C14D C15D -176.8(11) . . . . ?
N3D C14D C15D C16D -1.7(19) . . . . ?
N3D C14D C15D C45D 178.1(9) . . . . ?
C13D C14D C15D C16D 173.5(11) . . . . ?
C13D C14D C15D C45D -6.6(16) . . . . ?
C14D C15D C16D N4D -4.3(19) . . . . ?
C14D C15D C16D C17D -177.4(12) . . . . ?
C45D C15D C16D N4D 175.9(10) . . . . ?
C45D C15D C16D C17D 2.7(18) . . . . ?
C19D N4D C16D C15D -173.3(11) . . . . ?
C19D N4D C16D C17D 0.9(13) . . . . ?
N4D C16D C17D C18D -1.0(15) . . . . ?
C15D C16D C17D C18D 173.1(12) . . . . ?
C16D C17D C18D C19D 0.7(15) . . . . ?
C16D N4D C19D C18D -0.5(13) . . . . ?
C16D N4D C19D C20D -176.3(10) . . . . ?
C17D C18D C19D N4D -0.1(16) . . . . ?
C17D C18D C19D C20D 175.8(11) . . . . ?
N1D C1D C20D C19D -31.8(14) . . . . ?
N1D C1D C20D C21D 147.2(10) . . . . ?
C2D C1D C20D C19D 147.8(11) . . . . ?
C2D C1D C20D C21D -33.2(16) . . . . ?
N4D C19D C20D C1D 34.9(16) . . . . ?
N4D C19D C20D C21D -144.1(11) . . . . ?
C18D C19D C20D C1D -140.5(11) . . . . ?
C18D C19D C20D C21D 40.5(16) . . . . ?
C1D C20D C21D S1D 10.8(14) . . . . ?
C1D C20D C21D S2D -164.9(8) . . . . ?
C19D C20D C21D S1D -170.2(8) . . . . ?
C19D C20D C21D S2D 14.0(14) . . . . ?
C27D C22D C23D C24D -2.3(16) . . . . ?
C27D C22D C23D S2D 178.3(8) . . . . ?
S1D C22D C23D C24D 176.5(9) . . . . ?
S1D C22D C23D S2D -2.9(12) . . . . ?
C22D C23D C24D C25D 1.5(18) . . . . ?
S2D C23D C24D C25D -179.1(9) . . . . ?
C23D C24D C25D C26D -0.4(18) . . . . ?
C24D C25D C26D C27D 0.2(18) . . . . ?
C25D C26D C27D C22D -1.0(18) . . . . ?
C23D C22D C27D C26D 2.0(16) . . . . ?
S1D C22D C27D C26D -176.7(9) . . . . ?
C9D C10D C28D C29D 10.9(15) . . . . ?
C9D C10D C28D C30D -177.5(10) . . . . ?
C11D C10D C28D C29D -175.1(9) . . . . ?
C11D C10D C28D C30D -3.6(15) . . . . ?
C4D C5D C31D C32D 67.8(15) . . . . ?
C4D C5D C31D C36D -117.6(12) . . . . ?
C6D C5D C31D C32D -108.0(13) . . . . ?
C6D C5D C31D C36D 66.7(15) . . . . ?
C5D C31D C32D C33D 177.1(12) . . . . ?
C36D C31D C32D C33D 3(2) . . . . ?
C31D C32D C33D C34D -6(2) . . . . ?
C31D C32D C33D C37D -176.5(13) . . . . ?
C32D C33D C34D C35D 9(2) . . . . ?
C37D C33D C34D C35D 179.5(14) . . . . ?
C33D C34D C35D C36D -8(2) . . . . ?
C33D C34D C35D C41D -176.0(14) . . . . ?
C34D C35D C36D C31D 3(2) . . . . ?
C41D C35D C36D C31D 172.1(13) . . . . ?
C5D C31D C36D C35D -175.4(12) . . . . ?
C32D C31D C36D C35D -1(2) . . . . ?
C32D C33D C37D C38D -12(2) . . . . ?
C32D C33D C37D C39D -129.9(15) . . . . ?
C32D C33D C37D C40D 109.9(15) . . . . ?
C34D C33D C37D C38D 178.7(15) . . . . ?
C34D C33D C37D C39D 60.4(18) . . . . ?
C34D C33D C37D C40D -59.8(17) . . . . ?
C34D C35D C41D C42D 71.8(18) . . . . ?
C34D C35D C41D C43D -170.2(15) . . . . ?
C34D C35D C41D C44D -46(2) . . . . ?
C36D C35D C41D C42D -96.5(16) . . . . ?
C36D C35D C41D C43D 21.6(19) . . . . ?
C36D C35D C41D C44D 145.3(15) . . . . ?
C14D C15D C45D C46D -109.4(12) . . . . ?
C14D C15D C45D C50D 72.1(13) . . . . ?
C16D C15D C45D C46D 70.5(14) . . . . ?
C16D C15D C45D C50D -108.1(12) . . . . ?
C15D C45D C46D C47D -175.7(10) . . . . ?
C50D C45D C46D C47D 2.8(16) . . . . ?
C45D C46D C47D C48D -3.0(17) . . . . ?
C45D C46D C47D C51D 177.2(10) . . . . ?
C46D C47D C48D C49D 1.3(19) . . . . ?
C51D C47D C48D C49D -178.9(11) . . . . ?
C47D C48D C49D C50D 0.8(19) . . . . ?
C47D C48D C49D C55D -176.8(11) . . . . ?
C15D C45D C50D C49D 177.9(10) . . . . ?
C46D C45D C50D C49D -0.7(17) . . . . ?
C48D C49D C50D C45D -1.1(17) . . . . ?
C55D C49D C50D C45D 176.7(10) . . . . ?
C46D C47D C51D C52D 8(3) . . . . ?
C46D C47D C51D C53D 129(3) . . . . ?
C46D C47D C51D C54D -111(2) . . . . ?
C46D C47D C51D C52Z 60.8(13) . . . . ?
C46D C47D C51D C53Z -179.0(13) . . . . ?
C46D C47D C51D C54Z -57.7(14) . . . . ?
C48D C47D C51D C52D -172(3) . . . . ?
C48D C47D C51D C53D -51(3) . . . . ?
C48D C47D C51D C54D 69(3) . . . . ?
C48D C47D C51D C52Z -119.0(14) . . . . ?
C48D C47D C51D C53Z 1.2(16) . . . . ?
C48D C47D C51D C54Z 122.5(14) . . . . ?
C48D C49D C55D C56D -7.1(17) . . . . ?
C48D C49D C55D C57D -126.9(13) . . . . ?
C48D C49D C55D C58D 110.2(14) . . . . ?
C48D C49D C55D C56Z -50(4) . . . . ?
C48D C49D C55D C57Z -171(4) . . . . ?
C48D C49D C55D C58Z 71(4) . . . . ?
C50D C49D C55D C56D 175.3(14) . . . . ?
C50D C49D C55D C57D 55.5(14) . . . . ?
C50D C49D C55D C58D -67.4(14) . . . . ?
C50D C49D C55D C56Z 133(4) . . . . ?
C50D C49D C55D C57Z 12(4) . . . . ?
C50D C49D C55D C58Z -107(4) . . . . ?
C23D C22D S1D C21D 1.7(9) . . . . ?
C27D C22D S1D C21D -179.6(9) . . . . ?
C20D C21D S1D C22D -176.0(9) . . . . ?
S2D C21D S1D C22D 0.1(6) . . . . ?
C20D C21D S2D C23D 174.8(9) . . . . ?
S1D C21D S2D C23D -1.3(7) . . . . ?
C22D C23D S2D C21D 2.5(9) . . . . ?
C24D C23D S2D C21D -176.8(10) . . . . ?

_refine_diff_density_max         1.944
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.264



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane, pentane'
####################################################################### 
# 
# 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_oxdp22_H29
_database_code_depnum_ccdc_archive 'CCDC 1822192'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 N8'
_chemical_formula_sum            'C54 H52 N8'
_chemical_formula_weight         813.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   34.85(3)
_cell_length_b                   13.785(11)
_cell_length_c                   40.21(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.378(10)
_cell_angle_gamma                90
_cell_volume                     19302(26)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5490
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.14

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             6912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6893
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33400
_diffrn_reflns_av_unetI/netI     0.1476
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         23.677
_diffrn_reflns_theta_full        23.677
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.893
_reflns_number_total             14281
_reflns_number_gt                8224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_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.,SQUEEZE,Disorder of some t-butyl groups
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1111P)²+309.8881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14281
_refine_ls_number_parameters     1202
_refine_ls_number_restraints     3291
_refine_ls_R_factor_all          0.2429
_refine_ls_R_factor_gt           0.1812
_refine_ls_wR_factor_ref         0.4153
_refine_ls_wR_factor_gt          0.3842
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.6690(2) 0.2113(5) 0.79707(18) 0.0351(18) Uani 1 1 d D U . . .
H1NA H 0.661249 0.253559 0.781819 0.042 Uiso 1 1 calc R U . . .
N2A N 0.6170(2) 0.3692(5) 0.79202(19) 0.0391(19) Uani 1 1 d D U . . .
N3A N 0.6301(2) 0.4060(5) 0.72319(19) 0.0368(18) Uani 1 1 d D U . . .
H3NA H 0.639706 0.367808 0.738980 0.044 Uiso 1 1 calc R U . . .
N4A N 0.6818(2) 0.2488(5) 0.72663(18) 0.0327(17) Uani 1 1 d D U . . .
N5A N 0.6874(3) -0.1419(6) 0.7886(3) 0.062(3) Uani 1 1 d D U . . .
N6A N 0.7152(3) -0.0600(6) 0.6907(2) 0.058(3) Uani 1 1 d D U . . .
N7A N 0.4851(3) 0.4718(7) 0.7965(3) 0.068(3) Uani 1 1 d D U . . .
N8A N 0.4953(2) 0.4719(6) 0.6924(3) 0.055(3) Uani 1 1 d D U . . .
C1A C 0.6864(3) 0.1252(6) 0.7902(2) 0.035(2) Uani 1 1 d D U . . .
C2A C 0.6950(3) 0.0831(7) 0.8219(2) 0.044(2) Uani 1 1 d D U . . .
H2A H 0.707603 0.022862 0.825835 0.053 Uiso 1 1 calc R U . . .
C3A C 0.6819(3) 0.1449(6) 0.8459(2) 0.038(2) Uani 1 1 d D U . . .
H3A H 0.684144 0.134527 0.869300 0.046 Uiso 1 1 calc R U . . .
C4A C 0.6651(3) 0.2240(6) 0.8304(2) 0.036(2) Uani 1 1 d D U . . .
C5A C 0.6458(3) 0.3056(6) 0.8444(2) 0.038(2) Uani 1 1 d D U . . .
C6A C 0.6235(3) 0.3723(6) 0.8269(2) 0.037(2) Uani 1 1 d D U . . .
C7A C 0.6000(3) 0.4477(6) 0.8408(3) 0.042(2) Uani 1 1 d D U . . .
H7A H 0.599985 0.467023 0.863503 0.050 Uiso 1 1 calc R U . . .
C8A C 0.5786(3) 0.4845(7) 0.8159(2) 0.042(2) Uani 1 1 d D U . . .
H8A H 0.559789 0.534133 0.817354 0.050 Uiso 1 1 calc R U . . .
C9A C 0.5893(3) 0.4346(6) 0.7863(2) 0.039(2) Uani 1 1 d D U . . .
C10A C 0.5716(3) 0.4502(6) 0.7526(2) 0.037(2) Uani 1 1 d D U . . .
C11A C 0.5965(2) 0.4528(6) 0.7249(2) 0.034(2) Uani 1 1 d D U . . .
C12A C 0.5918(3) 0.5050(7) 0.6947(2) 0.042(2) Uani 1 1 d D U . . .
H12A H 0.570545 0.544729 0.688203 0.050 Uiso 1 1 calc R U . . .
C13A C 0.6236(3) 0.4878(6) 0.6765(2) 0.041(2) Uani 1 1 d D U . . .
H13A H 0.628290 0.514743 0.655286 0.049 Uiso 1 1 calc R U . . .
C14A C 0.6478(3) 0.4243(6) 0.6942(2) 0.034(2) Uani 1 1 d D U . . .
C15A C 0.6819(3) 0.3778(6) 0.6838(2) 0.036(2) Uani 1 1 d D U . . .
C16A C 0.6988(3) 0.2967(6) 0.6996(2) 0.035(2) Uani 1 1 d D U . . .
C17A C 0.7327(3) 0.2475(6) 0.6901(2) 0.035(2) Uani 1 1 d D U . . .
H17A H 0.749367 0.265931 0.673079 0.042 Uiso 1 1 calc R U . . .
C18A C 0.7364(3) 0.1691(6) 0.7103(2) 0.040(2) Uani 1 1 d D U . . .
H18A H 0.756058 0.121430 0.710193 0.048 Uiso 1 1 calc R U . . .
C19A C 0.7044(3) 0.1720(6) 0.7322(2) 0.035(2) Uani 1 1 d D U . . .
C20A C 0.6971(3) 0.0988(6) 0.7576(2) 0.037(2) Uani 1 1 d D U . . .
C21A C 0.7005(3) 0.0017(6) 0.7489(2) 0.042(2) Uani 1 1 d D U . . .
C22A C 0.6933(3) -0.0773(6) 0.7717(3) 0.043(2) Uani 1 1 d D U . . .
C23A C 0.7089(3) -0.0310(7) 0.7168(3) 0.046(3) Uani 1 1 d D U . . .
C24A C 0.5332(2) 0.4637(6) 0.7487(3) 0.042(2) Uani 1 1 d D U . . .
C25A C 0.5072(3) 0.4669(7) 0.7766(3) 0.043(2) Uani 1 1 d D U . . .
C26A C 0.5129(3) 0.4687(7) 0.7168(3) 0.040(2) Uani 1 1 d D U . . .
C27A C 0.6483(3) 0.3147(7) 0.8815(2) 0.041(2) Uani 1 1 d D U . . .
C28A C 0.6275(3) 0.2519(7) 0.9023(2) 0.046(2) Uani 1 1 d D U . . .
H28A H 0.614643 0.197440 0.892633 0.055 Uiso 1 1 calc R U . . .
C29A C 0.6256(4) 0.2677(8) 0.9358(3) 0.061(3) Uani 1 1 d D U . . .
C30A C 0.6465(3) 0.3472(8) 0.9498(3) 0.061(3) Uani 1 1 d D U . . .
H30A H 0.646227 0.358135 0.973141 0.073 Uiso 1 1 calc R U . . .
C31A C 0.6673(3) 0.4096(8) 0.9301(3) 0.057(3) Uani 1 1 d D U . . .
C32A C 0.6683(3) 0.3933(7) 0.8966(2) 0.046(2) Uani 1 1 d D U . . .
H32A H 0.682575 0.435791 0.883229 0.055 Uiso 1 1 calc R U . . .
C33A C 0.6012(4) 0.2036(9) 0.9576(3) 0.080(4) Uani 1 1 d D U . . .
C34A C 0.5600(5) 0.201(2) 0.9444(8) 0.095(8) Uani 0.491(18) 1 d D U P A 1
H34A H 0.544904 0.159155 0.958778 0.142 Uiso 0.491(18) 1 calc R U P A 1
H34B H 0.549289 0.266370 0.944152 0.142 Uiso 0.491(18) 1 calc R U P A 1
H34C H 0.558960 0.174301 0.921750 0.142 Uiso 0.491(18) 1 calc R U P A 1
C35A C 0.6198(9) 0.1018(14) 0.9543(8) 0.103(8) Uani 0.491(18) 1 d D U P A 1
H35A H 0.646490 0.104071 0.962923 0.154 Uiso 0.491(18) 1 calc R U P A 1
H35B H 0.605458 0.054488 0.967146 0.154 Uiso 0.491(18) 1 calc R U P A 1
H35C H 0.619081 0.082492 0.930859 0.154 Uiso 0.491(18) 1 calc R U P A 1
C36A C 0.6047(11) 0.232(3) 0.9946(4) 0.116(9) Uani 0.491(18) 1 d D U P A 1
H36A H 0.631850 0.232819 1.001949 0.174 Uiso 0.491(18) 1 calc R U P A 1
H36B H 0.593553 0.296388 0.997543 0.174 Uiso 0.491(18) 1 calc R U P A 1
H36C H 0.590923 0.184446 1.007746 0.174 Uiso 0.491(18) 1 calc R U P A 1
C37A C 0.6881(3) 0.4994(8) 0.9458(2) 0.065(3) Uani 1 1 d D U . . .
C38A C 0.7286(3) 0.5082(11) 0.9326(4) 0.092(5) Uani 1 1 d D U . . .
H38A H 0.726956 0.511996 0.908278 0.139 Uiso 1 1 calc R U . . .
H38B H 0.740961 0.566922 0.941679 0.139 Uiso 1 1 calc R U . . .
H38C H 0.743780 0.451238 0.939507 0.139 Uiso 1 1 calc R U . . .
C39A C 0.6913(5) 0.4936(11) 0.9838(3) 0.104(5) Uani 1 1 d D U . . .
H39A H 0.665606 0.487994 0.992535 0.156 Uiso 1 1 calc R U . . .
H39B H 0.706634 0.436717 0.990457 0.156 Uiso 1 1 calc R U . . .
H39C H 0.703815 0.552400 0.992630 0.156 Uiso 1 1 calc R U . . .
C40A C 0.6648(4) 0.5887(9) 0.9346(4) 0.098(5) Uani 1 1 d D U . . .
H40A H 0.663015 0.591243 0.910215 0.147 Uiso 1 1 calc R U . . .
H40B H 0.638906 0.584543 0.943152 0.147 Uiso 1 1 calc R U . . .
H40C H 0.677483 0.647525 0.943210 0.147 Uiso 1 1 calc R U . . .
C41A C 0.7000(3) 0.4196(6) 0.6542(2) 0.035(2) Uani 1 1 d D U . . .
C42A C 0.7062(3) 0.3654(7) 0.6259(2) 0.046(2) Uani 1 1 d D U . . .
H42A H 0.699104 0.298891 0.625494 0.056 Uiso 1 1 calc R U . . .
C43A C 0.7227(3) 0.4062(7) 0.5977(3) 0.055(3) Uani 1 1 d D U . . .
C44A C 0.7343(3) 0.5026(7) 0.6001(3) 0.052(3) Uani 1 1 d D U . . .
H44A H 0.746591 0.530795 0.581806 0.063 Uiso 1 1 calc R U . . .
C45A C 0.7289(3) 0.5598(6) 0.6281(2) 0.043(2) Uani 1 1 d D U . . .
C46A C 0.7113(3) 0.5185(6) 0.6550(2) 0.040(2) Uani 1 1 d D U . . .
H46A H 0.706730 0.556771 0.674102 0.048 Uiso 1 1 calc R U . . .
C47A C 0.7286(3) 0.3491(8) 0.5656(3) 0.071(3) Uani 1 1 d D U . . .
C48A C 0.7512(10) 0.2555(18) 0.5768(8) 0.079(8) Uani 0.330(14) 1 d D U P B 1
H48A H 0.736516 0.219903 0.593117 0.118 Uiso 0.330(14) 1 calc R U P B 1
H48B H 0.755057 0.214086 0.557422 0.118 Uiso 0.330(14) 1 calc R U P B 1
H48C H 0.776234 0.273932 0.586936 0.118 Uiso 0.330(14) 1 calc R U P B 1
C49A C 0.7537(10) 0.399(2) 0.5405(7) 0.086(9) Uani 0.330(14) 1 d D U P B 1
H49A H 0.777907 0.419081 0.551705 0.130 Uiso 0.330(14) 1 calc R U P B 1
H49B H 0.759177 0.352901 0.522639 0.130 Uiso 0.330(14) 1 calc R U P B 1
H49C H 0.740297 0.455301 0.531142 0.130 Uiso 0.330(14) 1 calc R U P B 1
C50A C 0.6901(7) 0.315(3) 0.5499(9) 0.091(9) Uani 0.330(14) 1 d D U P B 1
H50A H 0.675020 0.283632 0.566889 0.137 Uiso 0.330(14) 1 calc R U P B 1
H50B H 0.675953 0.370634 0.540585 0.137 Uiso 0.330(14) 1 calc R U P B 1
H50C H 0.694833 0.268234 0.532082 0.137 Uiso 0.330(14) 1 calc R U P B 1
C51A C 0.7419(3) 0.6673(6) 0.6273(2) 0.056(3) Uani 1 1 d D U . . .
C52A C 0.7850(3) 0.6706(8) 0.6199(3) 0.066(3) Uani 1 1 d D U . . .
H52A H 0.789197 0.637235 0.598864 0.099 Uiso 1 1 calc R U . . .
H52B H 0.793290 0.738280 0.618283 0.099 Uiso 1 1 calc R U . . .
H52C H 0.799848 0.638344 0.637960 0.099 Uiso 1 1 calc R U . . .
C53A C 0.7189(4) 0.7197(9) 0.5990(3) 0.088(4) Uani 1 1 d D U . . .
H53A H 0.722893 0.686501 0.577838 0.132 Uiso 1 1 calc R U . . .
H53B H 0.691544 0.718831 0.603620 0.132 Uiso 1 1 calc R U . . .
H53C H 0.727746 0.786988 0.597494 0.132 Uiso 1 1 calc R U . . .
C54A C 0.7356(3) 0.7196(7) 0.6603(3) 0.062(3) Uani 1 1 d D U . . .
H54A H 0.708222 0.717681 0.665038 0.093 Uiso 1 1 calc R U . . .
H54B H 0.750475 0.687284 0.678242 0.093 Uiso 1 1 calc R U . . .
H54C H 0.743917 0.787220 0.658565 0.093 Uiso 1 1 calc R U . . .
N1B N 0.5933(2) 0.7317(5) 0.72324(19) 0.0392(19) Uani 1 1 d D U . . .
H1NB H 0.571208 0.724914 0.732793 0.047 Uiso 1 1 calc R U . . .
N2B N 0.5129(2) 0.7173(5) 0.6994(2) 0.0404(19) Uani 1 1 d D U . . .
N3B N 0.4881(2) 0.7069(5) 0.7664(2) 0.0394(19) Uani 1 1 d D U . . .
H3NB H 0.510321 0.708999 0.756781 0.047 Uiso 1 1 calc R U . . .
N4B N 0.5695(2) 0.7144(6) 0.7887(2) 0.044(2) Uani 1 1 d D U . . .
N5B N 0.7125(3) 0.5500(8) 0.7408(2) 0.064(3) Uani 1 1 d D U . . .
N6B N 0.6862(3) 0.5765(7) 0.8409(3) 0.067(3) Uani 1 1 d D U . . .
N7B N 0.4099(3) 0.5388(7) 0.6447(3) 0.074(3) Uani 1 1 d D U . . .
N8B N 0.3887(3) 0.4815(7) 0.7464(3) 0.069(3) Uani 1 1 d D U . . .
C1B C 0.6278(3) 0.7127(6) 0.7381(2) 0.036(2) Uani 1 1 d D U . . .
C2B C 0.6555(3) 0.7350(7) 0.7144(2) 0.043(2) Uani 1 1 d D U . . .
H2B H 0.682638 0.730386 0.717605 0.051 Uiso 1 1 calc R U . . .
C3B C 0.6356(3) 0.7645(7) 0.6860(3) 0.048(2) Uani 1 1 d D U . . .
H3B H 0.646698 0.783274 0.665773 0.057 Uiso 1 1 calc R U . . .
C4B C 0.5972(3) 0.7625(7) 0.6916(2) 0.040(2) Uani 1 1 d D U . . .
C5B C 0.5656(3) 0.7819(6) 0.6683(2) 0.043(2) Uani 1 1 d D U . . .
C6B C 0.5277(3) 0.7597(6) 0.6711(2) 0.036(2) Uani 1 1 d D U . . .
C7B C 0.4964(3) 0.7744(7) 0.6471(2) 0.042(2) Uani 1 1 d D U . . .
H7B H 0.498393 0.803975 0.625872 0.050 Uiso 1 1 calc R U . . .
C8B C 0.4643(3) 0.7398(7) 0.6594(2) 0.046(2) Uani 1 1 d D U . . .
H8B H 0.439301 0.738810 0.649024 0.056 Uiso 1 1 calc R U . . .
C9B C 0.4760(2) 0.7042(6) 0.6917(2) 0.035(2) Uani 1 1 d D U . . .
C10B C 0.4505(3) 0.6599(7) 0.7160(2) 0.042(2) Uani 1 1 d D U . . .
C11B C 0.4544(2) 0.6851(6) 0.7507(2) 0.036(2) Uani 1 1 d D U . . .
C12B C 0.4260(3) 0.6943(7) 0.7747(2) 0.043(2) Uani 1 1 d D U . . .
H12B H 0.399126 0.685849 0.770798 0.052 Uiso 1 1 calc R U . . .
C13B C 0.4443(3) 0.7178(7) 0.8046(3) 0.048(2) Uani 1 1 d D U . . .
H13B H 0.432227 0.726937 0.825096 0.057 Uiso 1 1 calc R U . . .
C14B C 0.4831(3) 0.7256(7) 0.7997(2) 0.039(2) Uani 1 1 d D U . . .
C15B C 0.5133(3) 0.7401(6) 0.8242(2) 0.042(2) Uani 1 1 d D U . . .
C16B C 0.5523(3) 0.7393(7) 0.8192(2) 0.041(2) Uani 1 1 d D U . . .
C17B C 0.5820(3) 0.7529(7) 0.8445(3) 0.047(2) Uani 1 1 d D U . . .
H17B H 0.578396 0.768805 0.867126 0.056 Uiso 1 1 calc R U . . .
C18B C 0.6158(3) 0.7392(7) 0.8305(3) 0.051(3) Uani 1 1 d D U . . .
H18B H 0.640632 0.746358 0.840780 0.061 Uiso 1 1 calc R U . . .
C19B C 0.6065(3) 0.7113(7) 0.7962(2) 0.044(2) Uani 1 1 d D U . . .
C20B C 0.6340(3) 0.6818(6) 0.7716(2) 0.040(2) Uani 1 1 d D U . . .
C21B C 0.6653(3) 0.6261(7) 0.7818(2) 0.043(2) Uani 1 1 d D U . . .
C22B C 0.6913(3) 0.5861(8) 0.7582(3) 0.044(2) Uani 1 1 d D U . . .
C23B C 0.6757(3) 0.5995(8) 0.8147(3) 0.050(3) Uani 1 1 d D U . . .
C24B C 0.4238(3) 0.5919(7) 0.7054(3) 0.050(2) Uani 1 1 d D U . . .
C25B C 0.4174(3) 0.5637(8) 0.6707(3) 0.054(3) Uani 1 1 d D U . . .
C26B C 0.4029(3) 0.5334(8) 0.7279(3) 0.051(3) Uani 1 1 d D U . . .
C27B C 0.5787(3) 0.8304(7) 0.6376(2) 0.046(2) Uani 1 1 d D U . . .
C28B C 0.5767(3) 0.7881(8) 0.6055(2) 0.053(3) Uani 1 1 d D U . . .
H28B H 0.563153 0.728691 0.602514 0.064 Uiso 1 1 calc R U . . .
C29B C 0.5934(3) 0.8293(7) 0.5785(3) 0.056(3) Uani 1 1 d D U . . .
C30B C 0.6122(3) 0.9201(7) 0.5833(3) 0.058(3) Uani 1 1 d D U . . .
H30B H 0.624117 0.950515 0.565185 0.069 Uiso 1 1 calc R U . . .
C31B C 0.6133(3) 0.9650(7) 0.6147(3) 0.054(3) Uani 1 1 d D U . . .
C32B C 0.5969(3) 0.9213(7) 0.6413(3) 0.047(2) Uani 1 1 d D U . . .
H32B H 0.597907 0.952437 0.662430 0.057 Uiso 1 1 calc R U . . .
C33B C 0.5924(3) 0.7772(8) 0.5449(3) 0.072(3) Uani 1 1 d D U . . .
C34B C 0.6137(4) 0.6800(8) 0.5491(3) 0.079(4) Uani 1 1 d D U . . .
H34D H 0.601939 0.641673 0.566533 0.094 Uiso 1 1 calc R U . . .
H34E H 0.612058 0.644130 0.528085 0.094 Uiso 1 1 calc R U . . .
H34F H 0.640738 0.692217 0.555485 0.094 Uiso 1 1 calc R U . . .
C35B C 0.5507(3) 0.7557(9) 0.5338(3) 0.081(4) Uani 1 1 d D U . . .
H35D H 0.538309 0.718700 0.551222 0.097 Uiso 1 1 calc R U . . .
H35E H 0.536887 0.816873 0.529964 0.097 Uiso 1 1 calc R U . . .
H35F H 0.550183 0.717774 0.513203 0.097 Uiso 1 1 calc R U . . .
C36B C 0.6113(5) 0.8343(10) 0.5179(3) 0.096(5) Uani 1 1 d D U . . .
H36D H 0.609753 0.797474 0.497090 0.115 Uiso 1 1 calc R U . . .
H36E H 0.598088 0.896605 0.514754 0.115 Uiso 1 1 calc R U . . .
H36F H 0.638308 0.845924 0.524510 0.115 Uiso 1 1 calc R U . . .
C37B C 0.6362(3) 1.0622(7) 0.6193(3) 0.058(3) Uani 1 1 d D U . . .
C38B C 0.6362(4) 1.0975(8) 0.6555(3) 0.073(4) Uani 1 1 d D U . . .
H38D H 0.609742 1.110206 0.661619 0.088 Uiso 1 1 calc R U . . .
H38E H 0.647548 1.047614 0.670167 0.088 Uiso 1 1 calc R U . . .
H38F H 0.651277 1.157341 0.657711 0.088 Uiso 1 1 calc R U . . .
C39B C 0.6172(4) 1.1396(8) 0.5970(4) 0.090(5) Uani 1 1 d D U . . .
H39D H 0.590814 1.150299 0.603609 0.108 Uiso 1 1 calc R U . . .
H39E H 0.631729 1.200274 0.599159 0.108 Uiso 1 1 calc R U . . .
H39F H 0.616912 1.117752 0.573748 0.108 Uiso 1 1 calc R U . . .
C40B C 0.6774(3) 1.0428(9) 0.6100(4) 0.080(4) Uani 1 1 d D U . . .
H40D H 0.688667 0.992940 0.624768 0.096 Uiso 1 1 calc R U . . .
H40E H 0.677574 1.020136 0.586890 0.096 Uiso 1 1 calc R U . . .
H40F H 0.692391 1.102658 0.612302 0.096 Uiso 1 1 calc R U . . .
C41B C 0.5013(3) 0.7445(6) 0.8594(2) 0.045(2) Uani 1 1 d D U . . .
C42B C 0.5068(3) 0.6617(7) 0.8789(2) 0.052(3) Uani 1 1 d D U . . .
H42B H 0.517742 0.605233 0.869626 0.062 Uiso 1 1 calc R U . . .
C43B C 0.4964(3) 0.6614(6) 0.9119(2) 0.050(3) Uani 1 1 d D U . . .
C44B C 0.4823(3) 0.7468(6) 0.9251(2) 0.049(3) Uani 1 1 d D U . . .
H44B H 0.475520 0.747588 0.947716 0.058 Uiso 1 1 calc R U . . .
C45B C 0.4778(4) 0.8310(7) 0.9064(3) 0.061(3) Uani 1 1 d D U . . .
C46B C 0.4869(3) 0.8294(7) 0.8733(3) 0.057(3) Uani 1 1 d D U . . .
H46B H 0.483390 0.885912 0.859939 0.069 Uiso 1 1 calc R U . . .
C47B C 0.5050(3) 0.5715(6) 0.9341(2) 0.055(3) Uani 1 1 d D U . . .
C48B C 0.4993(4) 0.4797(7) 0.9130(3) 0.067(3) Uani 1 1 d D U . . .
H48D H 0.472792 0.477412 0.903833 0.080 Uiso 1 1 calc R U . . .
H48E H 0.517040 0.480458 0.894717 0.080 Uiso 1 1 calc R U . . .
H48F H 0.504338 0.422394 0.926921 0.080 Uiso 1 1 calc R U . . .
C49B C 0.4765(4) 0.5658(8) 0.9621(3) 0.079(4) Uani 1 1 d D U . . .
H49D H 0.450259 0.563905 0.952408 0.095 Uiso 1 1 calc R U . . .
H49E H 0.481517 0.506974 0.975219 0.095 Uiso 1 1 calc R U . . .
H49F H 0.479624 0.622906 0.976447 0.095 Uiso 1 1 calc R U . . .
C50B C 0.5462(3) 0.5746(10) 0.9482(4) 0.097(5) Uani 1 1 d D U . . .
H50D H 0.549978 0.633304 0.961690 0.116 Uiso 1 1 calc R U . . .
H50E H 0.551195 0.517257 0.962091 0.116 Uiso 1 1 calc R U . . .
H50F H 0.563897 0.575320 0.929887 0.116 Uiso 1 1 calc R U . . .
C51B C 0.4600(4) 0.9227(7) 0.9214(3) 0.078(4) Uani 1 1 d D U . . .
C52B C 0.4173(4) 0.9042(14) 0.9262(8) 0.088(6) Uani 0.83(5) 1 d D U P C 1
H52D H 0.414307 0.847099 0.940390 0.105 Uiso 0.83(5) 1 calc R U P C 1
H52E H 0.405958 0.960867 0.936846 0.105 Uiso 0.83(5) 1 calc R U P C 1
H52F H 0.404137 0.892962 0.904539 0.105 Uiso 0.83(5) 1 calc R U P C 1
C53B C 0.4804(9) 0.9423(14) 0.9555(5) 0.089(6) Uani 0.83(5) 1 d D U P C 1
H53D H 0.507746 0.954125 0.952479 0.107 Uiso 0.83(5) 1 calc R U P C 1
H53E H 0.468931 0.999327 0.965713 0.107 Uiso 0.83(5) 1 calc R U P C 1
H53F H 0.477402 0.885804 0.969958 0.107 Uiso 0.83(5) 1 calc R U P C 1
C54B C 0.4648(9) 1.0123(10) 0.8992(5) 0.080(6) Uani 0.83(5) 1 d D U P C 1
H54D H 0.492156 1.023985 0.896108 0.097 Uiso 0.83(5) 1 calc R U P C 1
H54E H 0.451707 1.001129 0.877461 0.097 Uiso 0.83(5) 1 calc R U P C 1
H54F H 0.453528 1.069034 0.909768 0.097 Uiso 0.83(5) 1 calc R U P C 1
C34X C 0.5721(8) 0.143(2) 0.9370(6) 0.084(7) Uani 0.509(18) 1 d D U P A 2
H34G H 0.556998 0.185400 0.921923 0.101 Uiso 0.509(18) 1 calc R U P A 2
H34H H 0.585706 0.094789 0.923935 0.101 Uiso 0.509(18) 1 calc R U P A 2
H34I H 0.554859 0.109474 0.951895 0.101 Uiso 0.509(18) 1 calc R U P A 2
C35X C 0.6253(7) 0.140(2) 0.9814(7) 0.099(8) Uani 0.509(18) 1 d D U P A 2
H35G H 0.608271 0.100794 0.994722 0.119 Uiso 0.509(18) 1 calc R U P A 2
H35H H 0.641658 0.097608 0.968595 0.119 Uiso 0.509(18) 1 calc R U P A 2
H35I H 0.641332 0.181434 0.996115 0.119 Uiso 0.509(18) 1 calc R U P A 2
C36X C 0.5766(9) 0.2718(18) 0.9789(8) 0.099(8) Uani 0.509(18) 1 d D U P A 2
H36G H 0.560745 0.313631 0.964212 0.119 Uiso 0.509(18) 1 calc R U P A 2
H36H H 0.559948 0.232775 0.992733 0.119 Uiso 0.509(18) 1 calc R U P A 2
H36I H 0.593530 0.312008 0.993277 0.119 Uiso 0.509(18) 1 calc R U P A 2
C48X C 0.7070(7) 0.2530(13) 0.5648(6) 0.106(7) Uani 0.670(14) 1 d D U P B 2
H48G H 0.679733 0.264780 0.568247 0.127 Uiso 0.670(14) 1 calc R U P B 2
H48H H 0.709857 0.221671 0.543157 0.127 Uiso 0.670(14) 1 calc R U P B 2
H48I H 0.717557 0.210577 0.582485 0.127 Uiso 0.670(14) 1 calc R U P B 2
C49X C 0.7714(4) 0.3389(15) 0.5605(5) 0.075(5) Uani 0.670(14) 1 d D U P B 2
H49G H 0.783402 0.403182 0.561268 0.090 Uiso 0.670(14) 1 calc R U P B 2
H49H H 0.782973 0.297988 0.578083 0.090 Uiso 0.670(14) 1 calc R U P B 2
H49I H 0.775273 0.309082 0.538755 0.090 Uiso 0.670(14) 1 calc R U P B 2
C50X C 0.7103(6) 0.4112(14) 0.5365(4) 0.083(6) Uani 0.670(14) 1 d D U P B 2
H50G H 0.682679 0.418301 0.539488 0.099 Uiso 0.670(14) 1 calc R U P B 2
H50H H 0.722351 0.475433 0.536431 0.099 Uiso 0.670(14) 1 calc R U P B 2
H50I H 0.714393 0.378762 0.515212 0.099 Uiso 0.670(14) 1 calc R U P B 2
C52Y C 0.4178(12) 0.924(7) 0.909(3) 0.086(12) Uani 0.17(5) 1 d D U P C 2
H52G H 0.416172 0.922773 0.884872 0.103 Uiso 0.17(5) 1 calc R U P C 2
H52H H 0.404612 0.867592 0.918010 0.103 Uiso 0.17(5) 1 calc R U P C 2
H52I H 0.405606 0.983626 0.917126 0.103 Uiso 0.17(5) 1 calc R U P C 2
C53Y C 0.463(4) 0.925(7) 0.9596(5) 0.080(12) Uani 0.17(5) 1 d D U P C 2
H53G H 0.490129 0.924096 0.967089 0.096 Uiso 0.17(5) 1 calc R U P C 2
H53H H 0.450925 0.984439 0.967539 0.096 Uiso 0.17(5) 1 calc R U P C 2
H53I H 0.449931 0.868405 0.968423 0.096 Uiso 0.17(5) 1 calc R U P C 2
C54Y C 0.481(3) 1.012(5) 0.908(3) 0.087(12) Uani 0.17(5) 1 d D U P C 2
H54G H 0.508036 1.009964 0.915988 0.104 Uiso 0.17(5) 1 calc R U P C 2
H54H H 0.479592 1.010887 0.883706 0.104 Uiso 0.17(5) 1 calc R U P C 2
H54I H 0.468968 1.070944 0.916117 0.104 Uiso 0.17(5) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A H1NA 0.880 . ?
N1A C1A 1.367(10) . ?
N1A C4A 1.365(10) . ?
N2A C6A 1.410(11) . ?
N2A C9A 1.334(10) . ?
N3A H3NA 0.880 . ?
N3A C11A 1.343(10) . ?
N3A C14A 1.366(10) . ?
N4A C16A 1.422(10) . ?
N4A C19A 1.333(10) . ?
N5A C22A 1.144(11) . ?
N6A C23A 1.152(11) . ?
N7A C25A 1.137(12) . ?
N8A C26A 1.138(11) . ?
C1A C2A 1.421(12) . ?
C1A C20A 1.424(11) . ?
C2A H2A 0.950 . ?
C2A C3A 1.381(12) . ?
C3A H3A 0.950 . ?
C3A C4A 1.375(11) . ?
C4A C5A 1.438(11) . ?
C5A C6A 1.378(11) . ?
C5A C27A 1.497(12) . ?
C6A C7A 1.452(12) . ?
C7A H7A 0.950 . ?
C7A C8A 1.325(12) . ?
C8A H8A 0.950 . ?
C8A C9A 1.437(12) . ?
C9A C10A 1.481(12) . ?
C10A C11A 1.439(11) . ?
C10A C24A 1.354(11) . ?
C11A C12A 1.416(12) . ?
C12A H12A 0.950 . ?
C12A C13A 1.375(12) . ?
C13A H13A 0.950 . ?
C13A C14A 1.389(11) . ?
C14A C15A 1.427(11) . ?
C15A C16A 1.403(11) . ?
C15A C41A 1.486(11) . ?
C16A C17A 1.430(11) . ?
C17A H17A 0.950 . ?
C17A C18A 1.356(12) . ?
C18A H18A 0.950 . ?
C18A C19A 1.447(12) . ?
C19A C20A 1.465(11) . ?
C20A C21A 1.391(11) . ?
C21A C22A 1.452(12) . ?
C21A C23A 1.407(13) . ?
C24A C25A 1.472(13) . ?
C24A C26A 1.438(13) . ?
C27A C28A 1.421(12) . ?
C27A C32A 1.411(12) . ?
C28A H28A 0.950 . ?
C28A C29A 1.369(13) . ?
C29A C30A 1.420(13) . ?
C29A C33A 1.527(14) . ?
C30A H30A 0.950 . ?
C30A C31A 1.396(13) . ?
C31A C32A 1.366(12) . ?
C31A C37A 1.556(13) . ?
C32A H32A 0.950 . ?
C33A C34A 1.513(13) . ?
C33A C35A 1.553(13) . ?
C33A C36A 1.535(13) . ?
C33A C34X 1.534(13) . ?
C33A C35X 1.520(13) . ?
C33A C36X 1.555(13) . ?
C34A H34A 0.980 . ?
C34A H34B 0.980 . ?
C34A H34C 0.980 . ?
C35A H35A 0.980 . ?
C35A H35B 0.980 . ?
C35A H35C 0.980 . ?
C36A H36A 0.980 . ?
C36A H36B 0.980 . ?
C36A H36C 0.980 . ?
C37A C38A 1.533(11) . ?
C37A C39A 1.527(11) . ?
C37A C40A 1.533(11) . ?
C38A H38A 0.980 . ?
C38A H38B 0.980 . ?
C38A H38C 0.980 . ?
C39A H39A 0.980 . ?
C39A H39B 0.980 . ?
C39A H39C 0.980 . ?
C40A H40A 0.980 . ?
C40A H40B 0.980 . ?
C40A H40C 0.980 . ?
C41A C42A 1.387(12) . ?
C41A C46A 1.418(12) . ?
C42A H42A 0.950 . ?
C42A C43A 1.409(12) . ?
C43A C44A 1.391(12) . ?
C43A C47A 1.534(12) . ?
C44A H44A 0.950 . ?
C44A C45A 1.391(12) . ?
C45A C46A 1.390(12) . ?
C45A C51A 1.549(12) . ?
C46A H46A 0.950 . ?
C47A C48A 1.569(13) . ?
C47A C49A 1.523(13) . ?
C47A C50A 1.533(13) . ?
C47A C48X 1.524(12) . ?
C47A C49X 1.519(12) . ?
C47A C50X 1.565(12) . ?
C48A H48A 0.980 . ?
C48A H48B 0.980 . ?
C48A H48C 0.980 . ?
C49A H49A 0.980 . ?
C49A H49B 0.980 . ?
C49A H49C 0.980 . ?
C50A H50A 0.980 . ?
C50A H50B 0.980 . ?
C50A H50C 0.980 . ?
C51A C52A 1.543(11) . ?
C51A C53A 1.544(11) . ?
C51A C54A 1.534(10) . ?
C52A H52A 0.980 . ?
C52A H52B 0.980 . ?
C52A H52C 0.980 . ?
C53A H53A 0.980 . ?
C53A H53B 0.980 . ?
C53A H53C 0.980 . ?
C54A H54A 0.980 . ?
C54A H54B 0.980 . ?
C54A H54C 0.980 . ?
N1B H1NB 0.880 . ?
N1B C1B 1.348(10) . ?
N1B C4B 1.353(11) . ?
N2B C6B 1.396(11) . ?
N2B C9B 1.321(10) . ?
N3B H3NB 0.880 . ?
N3B C11B 1.346(10) . ?
N3B C14B 1.382(11) . ?
N4B C16B 1.430(11) . ?
N4B C19B 1.311(11) . ?
N5B C22B 1.152(11) . ?
N6B C23B 1.145(11) . ?
N7B C25B 1.118(12) . ?
N8B C26B 1.158(12) . ?
C1B C2B 1.418(12) . ?
C1B C20B 1.419(12) . ?
C2B H2B 0.950 . ?
C2B C3B 1.375(12) . ?
C3B H3B 0.950 . ?
C3B C4B 1.367(12) . ?
C4B C5B 1.442(12) . ?
C5B C6B 1.365(12) . ?
C5B C27B 1.492(12) . ?
C6B C7B 1.442(12) . ?
C7B H7B 0.950 . ?
C7B C8B 1.330(12) . ?
C8B H8B 0.950 . ?
C8B C9B 1.435(12) . ?
C9B C10B 1.480(12) . ?
C10B C11B 1.438(12) . ?
C10B C24B 1.376(12) . ?
C11B C12B 1.414(12) . ?
C12B H12B 0.950 . ?
C12B C13B 1.376(12) . ?
C13B H13B 0.950 . ?
C13B C14B 1.378(12) . ?
C14B C15B 1.429(12) . ?
C15B C16B 1.382(12) . ?
C15B C41B 1.493(11) . ?
C16B C17B 1.432(12) . ?
C17B H17B 0.950 . ?
C17B C18B 1.338(12) . ?
C18B H18B 0.950 . ?
C18B C19B 1.453(12) . ?
C19B C20B 1.467(12) . ?
C20B C21B 1.381(12) . ?
C21B C22B 1.445(13) . ?
C21B C23B 1.409(13) . ?
C24B C25B 1.459(14) . ?
C24B C26B 1.432(13) . ?
C27B C28B 1.413(13) . ?
C27B C32B 1.410(12) . ?
C28B H28B 0.950 . ?
C28B C29B 1.377(13) . ?
C29B C30B 1.421(13) . ?
C29B C33B 1.530(13) . ?
C30B H30B 0.950 . ?
C30B C31B 1.406(13) . ?
C31B C32B 1.373(13) . ?
C31B C37B 1.567(12) . ?
C32B H32B 0.950 . ?
C33B C34B 1.538(11) . ?
C33B C35B 1.532(11) . ?
C33B C36B 1.514(11) . ?
C34B H34D 0.980 . ?
C34B H34E 0.980 . ?
C34B H34F 0.980 . ?
C35B H35D 0.980 . ?
C35B H35E 0.980 . ?
C35B H35F 0.980 . ?
C36B H36D 0.980 . ?
C36B H36E 0.980 . ?
C36B H36F 0.980 . ?
C37B C38B 1.533(11) . ?
C37B C39B 1.527(11) . ?
C37B C40B 1.522(11) . ?
C38B H38D 0.980 . ?
C38B H38E 0.980 . ?
C38B H38F 0.980 . ?
C39B H39D 0.980 . ?
C39B H39E 0.980 . ?
C39B H39F 0.980 . ?
C40B H40D 0.980 . ?
C40B H40E 0.980 . ?
C40B H40F 0.980 . ?
C41B C42B 1.394(12) . ?
C41B C46B 1.398(12) . ?
C42B H42B 0.950 . ?
C42B C43B 1.390(12) . ?
C43B C44B 1.388(12) . ?
C43B C47B 1.548(12) . ?
C44B H44B 0.950 . ?
C44B C45B 1.388(12) . ?
C45B C46B 1.382(12) . ?
C45B C51B 1.542(12) . ?
C46B H46B 0.950 . ?
C47B C48B 1.532(10) . ?
C47B C49B 1.534(11) . ?
C47B C50B 1.521(11) . ?
C48B H48D 0.980 . ?
C48B H48E 0.980 . ?
C48B H48F 0.980 . ?
C49B H49D 0.980 . ?
C49B H49E 0.980 . ?
C49B H49F 0.980 . ?
C50B H50D 0.980 . ?
C50B H50E 0.980 . ?
C50B H50F 0.980 . ?
C51B C52B 1.533(12) . ?
C51B C53B 1.541(12) . ?
C51B C54B 1.537(11) . ?
C51B C52Y 1.531(15) . ?
C51B C53Y 1.535(15) . ?
C51B C54Y 1.536(15) . ?
C52B H52D 0.980 . ?
C52B H52E 0.980 . ?
C52B H52F 0.980 . ?
C53B H53D 0.980 . ?
C53B H53E 0.980 . ?
C53B H53F 0.980 . ?
C54B H54D 0.980 . ?
C54B H54E 0.980 . ?
C54B H54F 0.980 . ?
C34X H34G 0.980 . ?
C34X H34H 0.980 . ?
C34X H34I 0.980 . ?
C35X H35G 0.980 . ?
C35X H35H 0.980 . ?
C35X H35I 0.980 . ?
C36X H36G 0.980 . ?
C36X H36H 0.980 . ?
C36X H36I 0.980 . ?
C48X H48G 0.980 . ?
C48X H48H 0.980 . ?
C48X H48I 0.980 . ?
C49X H49G 0.980 . ?
C49X H49H 0.980 . ?
C49X H49I 0.980 . ?
C50X H50G 0.980 . ?
C50X H50H 0.980 . ?
C50X H50I 0.980 . ?
C52Y H52G 0.980 . ?
C52Y H52H 0.980 . ?
C52Y H52I 0.980 . ?
C53Y H53G 0.980 . ?
C53Y H53H 0.980 . ?
C53Y H53I 0.980 . ?
C54Y H54G 0.980 . ?
C54Y H54H 0.980 . ?
C54Y H54I 0.980 . ?

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
H1NA N1A C1A 124.0 . . ?
H1NA N1A C4A 124.0 . . ?
C1A N1A C4A 112.0(7) . . ?
C6A N2A C9A 103.6(7) . . ?
H3NA N3A C11A 123.8 . . ?
H3NA N3A C14A 123.8 . . ?
C11A N3A C14A 112.4(8) . . ?
C16A N4A C19A 103.7(7) . . ?
N1A C1A C2A 104.5(8) . . ?
N1A C1A C20A 122.9(8) . . ?
C2A C1A C20A 131.9(8) . . ?
C1A C2A H2A 125.9 . . ?
C1A C2A C3A 108.3(8) . . ?
H2A C2A C3A 125.9 . . ?
C2A C3A H3A 125.7 . . ?
C2A C3A C4A 108.5(8) . . ?
H3A C3A C4A 125.7 . . ?
N1A C4A C3A 106.6(8) . . ?
N1A C4A C5A 123.5(8) . . ?
C3A C4A C5A 129.8(8) . . ?
C4A C5A C6A 125.8(8) . . ?
C4A C5A C27A 116.5(8) . . ?
C6A C5A C27A 117.7(8) . . ?
N2A C6A C5A 123.5(8) . . ?
N2A C6A C7A 109.6(7) . . ?
C5A C6A C7A 126.5(8) . . ?
C6A C7A H7A 126.5 . . ?
C6A C7A C8A 107.0(8) . . ?
H7A C7A C8A 126.5 . . ?
C7A C8A H8A 126.7 . . ?
C7A C8A C9A 106.5(8) . . ?
H8A C8A C9A 126.7 . . ?
N2A C9A C8A 113.1(8) . . ?
N2A C9A C10A 121.7(8) . . ?
C8A C9A C10A 125.2(8) . . ?
C9A C10A C11A 118.1(8) . . ?
C9A C10A C24A 119.9(9) . . ?
C11A C10A C24A 122.0(9) . . ?
N3A C11A C10A 125.7(8) . . ?
N3A C11A C12A 105.6(8) . . ?
C10A C11A C12A 128.7(8) . . ?
C11A C12A H12A 126.2 . . ?
C11A C12A C13A 107.7(8) . . ?
H12A C12A C13A 126.2 . . ?
C12A C13A H13A 125.6 . . ?
C12A C13A C14A 108.7(8) . . ?
H13A C13A C14A 125.6 . . ?
N3A C14A C13A 105.6(8) . . ?
N3A C14A C15A 125.2(8) . . ?
C13A C14A C15A 128.9(8) . . ?
C14A C15A C16A 124.4(8) . . ?
C14A C15A C41A 116.5(8) . . ?
C16A C15A C41A 119.1(8) . . ?
N4A C16A C15A 122.4(8) . . ?
N4A C16A C17A 111.0(7) . . ?
C15A C16A C17A 126.5(8) . . ?
C16A C17A H17A 127.0 . . ?
C16A C17A C18A 106.0(8) . . ?
H17A C17A C18A 127.0 . . ?
C17A C18A H18A 126.7 . . ?
C17A C18A C19A 106.7(8) . . ?
H18A C18A C19A 126.7 . . ?
N4A C19A C18A 112.6(8) . . ?
N4A C19A C20A 123.0(8) . . ?
C18A C19A C20A 124.4(8) . . ?
C1A C20A C19A 121.7(8) . . ?
C1A C20A C21A 120.4(8) . . ?
C19A C20A C21A 117.9(8) . . ?
C20A C21A C22A 122.9(9) . . ?
C20A C21A C23A 124.2(9) . . ?
C22A C21A C23A 112.8(8) . . ?
N5A C22A C21A 177.1(11) . . ?
N6A C23A C21A 178.1(12) . . ?
C10A C24A C25A 123.6(9) . . ?
C10A C24A C26A 123.9(9) . . ?
C25A C24A C26A 112.4(8) . . ?
N7A C25A C24A 175.1(11) . . ?
N8A C26A C24A 176.8(11) . . ?
C5A C27A C28A 121.6(8) . . ?
C5A C27A C32A 120.0(8) . . ?
C28A C27A C32A 118.0(9) . . ?
C27A C28A H28A 119.0 . . ?
C27A C28A C29A 121.9(9) . . ?
H28A C28A C29A 119.0 . . ?
C28A C29A C30A 117.9(10) . . ?
C28A C29A C33A 121.7(10) . . ?
C30A C29A C33A 120.4(10) . . ?
C29A C30A H30A 119.3 . . ?
C29A C30A C31A 121.4(10) . . ?
H30A C30A C31A 119.3 . . ?
C30A C31A C32A 119.6(10) . . ?
C30A C31A C37A 120.2(9) . . ?
C32A C31A C37A 120.1(9) . . ?
C27A C32A C31A 121.2(9) . . ?
C27A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
C29A C33A C34A 110.9(13) . . ?
C29A C33A C35A 103.3(13) . . ?
C29A C33A C36A 112.7(14) . . ?
C29A C33A C34X 112.1(13) . . ?
C29A C33A C35X 112.9(14) . . ?
C29A C33A C36X 107.4(14) . . ?
C34A C33A C35A 109.8(15) . . ?
C34A C33A C36A 112.5(15) . . ?
C35A C33A C36A 107.2(14) . . ?
C34X C33A C35X 111.2(15) . . ?
C34X C33A C36X 105.1(14) . . ?
C35X C33A C36X 107.7(14) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C31A C37A C38A 109.9(9) . . ?
C31A C37A C39A 112.3(9) . . ?
C31A C37A C40A 106.7(9) . . ?
C38A C37A C39A 108.6(10) . . ?
C38A C37A C40A 108.6(10) . . ?
C39A C37A C40A 110.7(10) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C15A C41A C42A 122.3(8) . . ?
C15A C41A C46A 118.8(8) . . ?
C42A C41A C46A 118.9(8) . . ?
C41A C42A H42A 119.1 . . ?
C41A C42A C43A 121.9(9) . . ?
H42A C42A C43A 119.1 . . ?
C42A C43A C44A 116.9(9) . . ?
C42A C43A C47A 123.1(9) . . ?
C44A C43A C47A 120.0(9) . . ?
C43A C44A H44A 118.4 . . ?
C43A C44A C45A 123.3(9) . . ?
H44A C44A C45A 118.4 . . ?
C44A C45A C46A 118.4(8) . . ?
C44A C45A C51A 118.4(8) . . ?
C46A C45A C51A 123.1(8) . . ?
C41A C46A C45A 120.5(9) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
C43A C47A C48A 105.3(13) . . ?
C43A C47A C49A 115.4(15) . . ?
C43A C47A C50A 111.1(15) . . ?
C43A C47A C48X 112.4(11) . . ?
C43A C47A C49X 109.2(11) . . ?
C43A C47A C50X 106.6(10) . . ?
C48A C47A C49A 105.2(15) . . ?
C48A C47A C50A 106.6(16) . . ?
C49A C47A C50A 112.5(16) . . ?
C48X C47A C49X 113.8(12) . . ?
C48X C47A C50X 105.9(12) . . ?
C49X C47A C50X 108.7(11) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45A C51A C52A 108.7(8) . . ?
C45A C51A C53A 108.6(8) . . ?
C45A C51A C54A 112.3(8) . . ?
C52A C51A C53A 108.9(9) . . ?
C52A C51A C54A 109.2(8) . . ?
C53A C51A C54A 109.2(9) . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51A C54A H54A 109.5 . . ?
C51A C54A H54B 109.5 . . ?
C51A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
H1NB N1B C1B 124.6 . . ?
H1NB N1B C4B 124.6 . . ?
C1B N1B C4B 110.9(8) . . ?
C6B N2B C9B 104.9(7) . . ?
H3NB N3B C11B 124.7 . . ?
H3NB N3B C14B 124.7 . . ?
C11B N3B C14B 110.6(8) . . ?
C16B N4B C19B 104.6(8) . . ?
N1B C1B C2B 106.2(8) . . ?
N1B C1B C20B 125.3(8) . . ?
C2B C1B C20B 128.4(8) . . ?
C1B C2B H2B 126.6 . . ?
C1B C2B C3B 106.8(8) . . ?
H2B C2B C3B 126.6 . . ?
C2B C3B H3B 125.7 . . ?
C2B C3B C4B 108.7(9) . . ?
H3B C3B C4B 125.7 . . ?
N1B C4B C3B 107.4(8) . . ?
N1B C4B C5B 124.5(8) . . ?
C3B C4B C5B 128.0(9) . . ?
C4B C5B C6B 128.3(8) . . ?
C4B C5B C27B 111.7(8) . . ?
C6B C5B C27B 120.1(8) . . ?
N2B C6B C5B 123.7(8) . . ?
N2B C6B C7B 108.0(8) . . ?
C5B C6B C7B 128.3(8) . . ?
C6B C7B H7B 125.5 . . ?
C6B C7B C8B 109.0(8) . . ?
H7B C7B C8B 125.5 . . ?
C7B C8B H8B 127.8 . . ?
C7B C8B C9B 104.3(8) . . ?
H8B C8B C9B 127.8 . . ?
N2B C9B C8B 113.7(8) . . ?
N2B C9B C10B 120.5(8) . . ?
C8B C9B C10B 125.8(8) . . ?
C9B C10B C11B 120.4(8) . . ?
C9B C10B C24B 119.6(9) . . ?
C11B C10B C24B 120.0(9) . . ?
N3B C11B C10B 123.5(8) . . ?
N3B C11B C12B 106.4(8) . . ?
C10B C11B C12B 130.0(8) . . ?
C11B C12B H12B 126.1 . . ?
C11B C12B C13B 107.8(9) . . ?
H12B C12B C13B 126.1 . . ?
C12B C13B H13B 125.8 . . ?
C12B C13B C14B 108.4(9) . . ?
H13B C13B C14B 125.8 . . ?
N3B C14B C13B 106.8(8) . . ?
N3B C14B C15B 125.1(8) . . ?
C13B C14B C15B 127.8(9) . . ?
C14B C15B C16B 126.9(8) . . ?
C14B C15B C41B 115.6(8) . . ?
C16B C15B C41B 117.0(9) . . ?
N4B C16B C15B 125.2(9) . . ?
N4B C16B C17B 108.9(8) . . ?
C15B C16B C17B 125.6(9) . . ?
C16B C17B H17B 126.1 . . ?
C16B C17B C18B 107.8(9) . . ?
H17B C17B C18B 126.1 . . ?
C17B C18B H18B 127.2 . . ?
C17B C18B C19B 105.7(9) . . ?
H18B C18B C19B 127.2 . . ?
N4B C19B C18B 112.9(9) . . ?
N4B C19B C20B 121.2(9) . . ?
C18B C19B C20B 125.9(9) . . ?
C1B C20B C19B 118.6(8) . . ?
C1B C20B C21B 122.3(9) . . ?
C19B C20B C21B 119.0(8) . . ?
C20B C21B C22B 121.7(9) . . ?
C20B C21B C23B 126.3(9) . . ?
C22B C21B C23B 112.0(9) . . ?
N5B C22B C21B 176.1(12) . . ?
N6B C23B C21B 176.0(13) . . ?
C10B C24B C25B 123.6(9) . . ?
C10B C24B C26B 122.9(10) . . ?
C25B C24B C26B 113.1(9) . . ?
N7B C25B C24B 174.6(13) . . ?
N8B C26B C24B 174.4(12) . . ?
C5B C27B C28B 124.3(8) . . ?
C5B C27B C32B 117.5(9) . . ?
C28B C27B C32B 118.1(9) . . ?
C27B C28B H28B 118.6 . . ?
C27B C28B C29B 122.8(10) . . ?
H28B C28B C29B 118.6 . . ?
C28B C29B C30B 117.7(10) . . ?
C28B C29B C33B 120.5(9) . . ?
C30B C29B C33B 121.8(9) . . ?
C29B C30B H30B 119.9 . . ?
C29B C30B C31B 120.2(10) . . ?
H30B C30B C31B 119.9 . . ?
C30B C31B C32B 120.8(9) . . ?
C30B C31B C37B 118.4(9) . . ?
C32B C31B C37B 120.6(9) . . ?
C27B C32B C31B 120.4(10) . . ?
C27B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C29B C33B C34B 108.6(9) . . ?
C29B C33B C35B 109.6(10) . . ?
C29B C33B C36B 113.2(9) . . ?
C34B C33B C35B 108.2(9) . . ?
C34B C33B C36B 108.0(10) . . ?
C35B C33B C36B 109.1(10) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C31B C37B C38B 111.3(8) . . ?
C31B C37B C39B 108.7(8) . . ?
C31B C37B C40B 107.6(8) . . ?
C38B C37B C39B 108.6(9) . . ?
C38B C37B C40B 109.1(9) . . ?
C39B C37B C40B 111.6(10) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C15B C41B C42B 117.5(8) . . ?
C15B C41B C46B 122.1(8) . . ?
C42B C41B C46B 120.3(9) . . ?
C41B C42B H42B 119.9 . . ?
C41B C42B C43B 120.3(9) . . ?
H42B C42B C43B 119.9 . . ?
C42B C43B C44B 118.2(9) . . ?
C42B C43B C47B 120.0(8) . . ?
C44B C43B C47B 121.5(8) . . ?
C43B C44B H44B 118.8 . . ?
C43B C44B C45B 122.4(9) . . ?
H44B C44B C45B 118.8 . . ?
C44B C45B C46B 118.9(9) . . ?
C44B C45B C51B 120.8(8) . . ?
C46B C45B C51B 120.1(8) . . ?
C41B C46B C45B 119.8(9) . . ?
C41B C46B H46B 120.1 . . ?
C45B C46B H46B 120.1 . . ?
C43B C47B C48B 109.0(8) . . ?
C43B C47B C49B 110.4(8) . . ?
C43B C47B C50B 110.4(9) . . ?
C48B C47B C49B 106.8(9) . . ?
C48B C47B C50B 109.2(9) . . ?
C49B C47B C50B 110.9(10) . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C45B C51B C52B 108.8(10) . . ?
C45B C51B C53B 108.3(12) . . ?
C45B C51B C54B 112.2(10) . . ?
C45B C51B C52Y 106(3) . . ?
C45B C51B C53Y 113(4) . . ?
C45B C51B C54Y 108(4) . . ?
C52B C51B C53B 109.3(11) . . ?
C52B C51B C54B 109.6(11) . . ?
C53B C51B C54B 108.7(11) . . ?
C52Y C51B C53Y 110(2) . . ?
C52Y C51B C54Y 110(2) . . ?
C53Y C51B C54Y 108(2) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C33A C34X H34G 109.5 . . ?
C33A C34X H34H 109.5 . . ?
C33A C34X H34I 109.5 . . ?
H34G C34X H34H 109.5 . . ?
H34G C34X H34I 109.5 . . ?
H34H C34X H34I 109.5 . . ?
C33A C35X H35G 109.5 . . ?
C33A C35X H35H 109.5 . . ?
C33A C35X H35I 109.5 . . ?
H35G C35X H35H 109.5 . . ?
H35G C35X H35I 109.5 . . ?
H35H C35X H35I 109.5 . . ?
C33A C36X H36G 109.5 . . ?
C33A C36X H36H 109.5 . . ?
C33A C36X H36I 109.5 . . ?
H36G C36X H36H 109.5 . . ?
H36G C36X H36I 109.5 . . ?
H36H C36X H36I 109.5 . . ?
C47A C48X H48G 109.5 . . ?
C47A C48X H48H 109.5 . . ?
C47A C48X H48I 109.5 . . ?
H48G C48X H48H 109.5 . . ?
H48G C48X H48I 109.5 . . ?
H48H C48X H48I 109.5 . . ?
C47A C49X H49G 109.5 . . ?
C47A C49X H49H 109.5 . . ?
C47A C49X H49I 109.5 . . ?
H49G C49X H49H 109.5 . . ?
H49G C49X H49I 109.5 . . ?
H49H C49X H49I 109.5 . . ?
C47A C50X H50G 109.5 . . ?
C47A C50X H50H 109.5 . . ?
C47A C50X H50I 109.5 . . ?
H50G C50X H50H 109.5 . . ?
H50G C50X H50I 109.5 . . ?
H50H C50X H50I 109.5 . . ?
C51B C52Y H52G 109.5 . . ?
C51B C52Y H52H 109.5 . . ?
C51B C52Y H52I 109.5 . . ?
H52G C52Y H52H 109.5 . . ?
H52G C52Y H52I 109.5 . . ?
H52H C52Y H52I 109.5 . . ?
C51B C53Y H53G 109.5 . . ?
C51B C53Y H53H 109.5 . . ?
C51B C53Y H53I 109.5 . . ?
H53G C53Y H53H 109.5 . . ?
H53G C53Y H53I 109.5 . . ?
H53H C53Y H53I 109.5 . . ?
C51B C54Y H54G 109.5 . . ?
C51B C54Y H54H 109.5 . . ?
C51B C54Y H54I 109.5 . . ?
H54G C54Y H54H 109.5 . . ?
H54G C54Y H54I 109.5 . . ?
H54H C54Y H54I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A N1A C1A C2A -2.0(10) . . . . ?
C4A N1A C1A C20A -173.9(9) . . . . ?
N1A C1A C2A C3A 0.9(11) . . . . ?
C20A C1A C2A C3A 171.8(10) . . . . ?
C1A C2A C3A C4A 0.5(12) . . . . ?
C1A N1A C4A C3A 2.3(11) . . . . ?
C1A N1A C4A C5A -176.2(9) . . . . ?
C2A C3A C4A N1A -1.6(11) . . . . ?
C2A C3A C4A C5A 176.7(10) . . . . ?
N1A C4A C5A C6A 11.2(15) . . . . ?
N1A C4A C5A C27A -172.7(8) . . . . ?
C3A C4A C5A C6A -166.9(10) . . . . ?
C3A C4A C5A C27A 9.2(15) . . . . ?
C4A C5A C6A N2A -0.5(16) . . . . ?
C4A C5A C6A C7A 171.8(9) . . . . ?
C27A C5A C6A N2A -176.6(8) . . . . ?
C27A C5A C6A C7A -4.3(15) . . . . ?
C9A N2A C6A C5A 169.6(9) . . . . ?
C9A N2A C6A C7A -3.9(10) . . . . ?
N2A C6A C7A C8A 3.5(11) . . . . ?
C5A C6A C7A C8A -169.7(10) . . . . ?
C6A C7A C8A C9A -1.7(11) . . . . ?
C6A N2A C9A C8A 2.9(11) . . . . ?
C6A N2A C9A C10A -175.7(8) . . . . ?
C7A C8A C9A N2A -0.8(12) . . . . ?
C7A C8A C9A C10A 177.7(9) . . . . ?
N2A C9A C10A C11A -42.7(13) . . . . ?
N2A C9A C10A C24A 138.9(9) . . . . ?
C8A C9A C10A C11A 138.8(10) . . . . ?
C8A C9A C10A C24A -39.6(14) . . . . ?
C14A N3A C11A C10A -178.4(8) . . . . ?
C14A N3A C11A C12A 0.4(10) . . . . ?
C9A C10A C11A N3A 29.0(13) . . . . ?
C9A C10A C11A C12A -149.5(9) . . . . ?
C24A C10A C11A N3A -152.6(9) . . . . ?
C24A C10A C11A C12A 28.8(14) . . . . ?
N3A C11A C12A C13A -1.0(10) . . . . ?
C10A C11A C12A C13A 177.7(9) . . . . ?
C11A C12A C13A C14A 1.3(11) . . . . ?
C11A N3A C14A C13A 0.4(10) . . . . ?
C11A N3A C14A C15A -173.5(8) . . . . ?
C12A C13A C14A N3A -1.0(11) . . . . ?
C12A C13A C14A C15A 172.6(9) . . . . ?
N3A C14A C15A C16A 10.0(15) . . . . ?
N3A C14A C15A C41A -170.1(8) . . . . ?
C13A C14A C15A C16A -162.5(10) . . . . ?
C13A C14A C15A C41A 17.4(14) . . . . ?
C14A C15A C16A N4A 4.1(14) . . . . ?
C14A C15A C16A C17A 179.8(9) . . . . ?
C41A C15A C16A N4A -175.8(8) . . . . ?
C41A C15A C16A C17A -0.1(14) . . . . ?
C19A N4A C16A C15A 174.4(9) . . . . ?
C19A N4A C16A C17A -1.9(10) . . . . ?
N4A C16A C17A C18A 1.4(10) . . . . ?
C15A C16A C17A C18A -174.7(9) . . . . ?
C16A C17A C18A C19A -0.3(10) . . . . ?
C16A N4A C19A C18A 1.7(10) . . . . ?
C16A N4A C19A C20A -177.9(9) . . . . ?
C17A C18A C19A N4A -0.9(11) . . . . ?
C17A C18A C19A C20A 178.7(9) . . . . ?
N1A C1A C20A C19A 24.4(14) . . . . ?
N1A C1A C20A C21A -154.9(9) . . . . ?
C2A C1A C20A C19A -145.1(10) . . . . ?
C2A C1A C20A C21A 35.7(16) . . . . ?
N4A C19A C20A C1A -44.4(14) . . . . ?
N4A C19A C20A C21A 134.9(10) . . . . ?
C18A C19A C20A C1A 136.1(10) . . . . ?
C18A C19A C20A C21A -44.6(14) . . . . ?
C1A C20A C21A C22A 0.4(16) . . . . ?
C1A C20A C21A C23A 176.6(10) . . . . ?
C19A C20A C21A C22A -178.9(9) . . . . ?
C19A C20A C21A C23A -2.7(15) . . . . ?
C9A C10A C24A C25A 1.9(13) . . . . ?
C9A C10A C24A C26A -173.0(8) . . . . ?
C11A C10A C24A C25A -176.5(8) . . . . ?
C11A C10A C24A C26A 8.7(14) . . . . ?
C4A C5A C27A C28A -73.1(12) . . . . ?
C4A C5A C27A C32A 114.0(10) . . . . ?
C6A C5A C27A C28A 103.3(11) . . . . ?
C6A C5A C27A C32A -69.5(13) . . . . ?
C5A C27A C28A C29A -171.0(10) . . . . ?
C32A C27A C28A C29A 2.0(16) . . . . ?
C27A C28A C29A C30A -2.6(17) . . . . ?
C27A C28A C29A C33A 176.2(10) . . . . ?
C28A C29A C30A C31A 2.1(18) . . . . ?
C33A C29A C30A C31A -176.7(11) . . . . ?
C29A C30A C31A C32A -1.0(18) . . . . ?
C29A C30A C31A C37A 176.6(11) . . . . ?
C30A C31A C32A C27A 0.2(17) . . . . ?
C37A C31A C32A C27A -177.3(10) . . . . ?
C5A C27A C32A C31A 172.4(10) . . . . ?
C28A C27A C32A C31A -0.7(16) . . . . ?
C28A C29A C33A C34A -55(2) . . . . ?
C28A C29A C33A C35A 62.2(19) . . . . ?
C28A C29A C33A C36A 177.5(19) . . . . ?
C28A C29A C33A C34X -16(2) . . . . ?
C28A C29A C33A C35X 110.5(19) . . . . ?
C28A C29A C33A C36X -131.0(18) . . . . ?
C30A C29A C33A C34A 123.5(18) . . . . ?
C30A C29A C33A C35A -119.0(17) . . . . ?
C30A C29A C33A C36A -4(2) . . . . ?
C30A C29A C33A C34X 162.8(17) . . . . ?
C30A C29A C33A C35X -70.7(19) . . . . ?
C30A C29A C33A C36X 47.9(19) . . . . ?
C30A C31A C37A C38A 135.9(12) . . . . ?
C30A C31A C37A C39A 14.9(16) . . . . ?
C30A C31A C37A C40A -106.5(13) . . . . ?
C32A C31A C37A C38A -46.6(15) . . . . ?
C32A C31A C37A C39A -167.6(12) . . . . ?
C32A C31A C37A C40A 71.0(14) . . . . ?
C14A C15A C41A C42A -122.2(10) . . . . ?
C14A C15A C41A C46A 57.6(12) . . . . ?
C16A C15A C41A C42A 57.7(13) . . . . ?
C16A C15A C41A C46A -122.5(10) . . . . ?
C15A C41A C42A C43A 178.7(10) . . . . ?
C46A C41A C42A C43A -1.1(16) . . . . ?
C41A C42A C43A C44A 3.1(17) . . . . ?
C41A C42A C43A C47A -177.8(10) . . . . ?
C42A C43A C44A C45A -2.8(18) . . . . ?
C47A C43A C44A C45A 178.0(11) . . . . ?
C43A C44A C45A C46A 0.6(17) . . . . ?
C43A C44A C45A C51A -178.0(11) . . . . ?
C44A C45A C46A C41A 1.5(15) . . . . ?
C51A C45A C46A C41A -180.0(9) . . . . ?
C15A C41A C46A C45A 179.0(9) . . . . ?
C42A C41A C46A C45A -1.2(14) . . . . ?
C42A C43A C47A C48A -53.0(19) . . . . ?
C42A C43A C47A C49A -168(2) . . . . ?
C42A C43A C47A C50A 62(2) . . . . ?
C42A C43A C47A C48X 12.7(18) . . . . ?
C42A C43A C47A C49X -114.5(14) . . . . ?
C42A C43A C47A C50X 128.3(14) . . . . ?
C44A C43A C47A C48A 126.1(18) . . . . ?
C44A C43A C47A C49A 11(2) . . . . ?
C44A C43A C47A C50A -119(2) . . . . ?
C44A C43A C47A C48X -168.2(15) . . . . ?
C44A C43A C47A C49X 64.6(16) . . . . ?
C44A C43A C47A C50X -52.6(16) . . . . ?
C44A C45A C51A C52A -56.8(12) . . . . ?
C44A C45A C51A C53A 61.5(13) . . . . ?
C44A C45A C51A C54A -177.6(10) . . . . ?
C46A C45A C51A C52A 124.7(10) . . . . ?
C46A C45A C51A C53A -117.0(11) . . . . ?
C46A C45A C51A C54A 3.8(14) . . . . ?
C4B N1B C1B C2B 1.2(10) . . . . ?
C4B N1B C1B C20B 178.1(9) . . . . ?
N1B C1B C2B C3B -1.3(11) . . . . ?
C20B C1B C2B C3B -178.1(9) . . . . ?
C1B C2B C3B C4B 0.9(12) . . . . ?
C1B N1B C4B C3B -0.7(11) . . . . ?
C1B N1B C4B C5B 175.3(9) . . . . ?
C2B C3B C4B N1B -0.2(12) . . . . ?
C2B C3B C4B C5B -176.0(9) . . . . ?
N1B C4B C5B C6B -11.2(16) . . . . ?
N1B C4B C5B C27B 170.4(9) . . . . ?
C3B C4B C5B C6B 163.9(11) . . . . ?
C3B C4B C5B C27B -14.5(14) . . . . ?
C4B C5B C6B N2B 3.9(16) . . . . ?
C4B C5B C6B C7B -176.3(10) . . . . ?
C27B C5B C6B N2B -177.8(8) . . . . ?
C27B C5B C6B C7B 2.0(15) . . . . ?
C9B N2B C6B C5B -177.5(9) . . . . ?
C9B N2B C6B C7B 2.6(10) . . . . ?
N2B C6B C7B C8B -2.1(11) . . . . ?
C5B C6B C7B C8B 178.1(10) . . . . ?
C6B C7B C8B C9B 0.7(11) . . . . ?
C6B N2B C9B C8B -2.3(11) . . . . ?
C6B N2B C9B C10B 179.9(8) . . . . ?
C7B C8B C9B N2B 1.1(12) . . . . ?
C7B C8B C9B C10B 178.7(9) . . . . ?
N2B C9B C10B C11B 40.3(13) . . . . ?
N2B C9B C10B C24B -137.6(10) . . . . ?
C8B C9B C10B C11B -137.1(10) . . . . ?
C8B C9B C10B C24B 44.9(14) . . . . ?
C14B N3B C11B C10B -178.5(8) . . . . ?
C14B N3B C11B C12B 2.6(10) . . . . ?
C9B C10B C11B N3B -33.4(13) . . . . ?
C9B C10B C11B C12B 145.3(9) . . . . ?
C24B C10B C11B N3B 144.6(9) . . . . ?
C24B C10B C11B C12B -36.8(15) . . . . ?
N3B C11B C12B C13B -2.5(10) . . . . ?
C10B C11B C12B C13B 178.7(9) . . . . ?
C11B C12B C13B C14B 1.4(11) . . . . ?
C12B C13B C14B N3B 0.1(11) . . . . ?
C12B C13B C14B C15B -173.8(9) . . . . ?
C11B N3B C14B C13B -1.8(10) . . . . ?
C11B N3B C14B C15B 172.4(8) . . . . ?
N3B C14B C15B C16B 0.9(15) . . . . ?
N3B C14B C15B C41B -171.2(8) . . . . ?
C13B C14B C15B C16B 173.8(10) . . . . ?
C13B C14B C15B C41B 1.7(14) . . . . ?
C14B C15B C16B N4B -6.3(15) . . . . ?
C14B C15B C16B C17B -179.2(9) . . . . ?
C41B C15B C16B N4B 165.7(8) . . . . ?
C41B C15B C16B C17B -7.2(14) . . . . ?
C19B N4B C16B C15B -172.2(9) . . . . ?
C19B N4B C16B C17B 1.7(10) . . . . ?
N4B C16B C17B C18B 1.1(11) . . . . ?
C15B C16B C17B C18B 175.0(10) . . . . ?
C16B C17B C18B C19B -3.1(11) . . . . ?
C16B N4B C19B C18B -3.8(11) . . . . ?
C16B N4B C19B C20B 176.1(8) . . . . ?
C17B C18B C19B N4B 4.6(12) . . . . ?
C17B C18B C19B C20B -175.3(9) . . . . ?
N1B C1B C20B C19B -28.7(14) . . . . ?
N1B C1B C20B C21B 152.2(9) . . . . ?
C2B C1B C20B C19B 147.5(10) . . . . ?
C2B C1B C20B C21B -31.6(15) . . . . ?
N4B C19B C20B C1B 38.6(13) . . . . ?
N4B C19B C20B C21B -142.2(10) . . . . ?
C18B C19B C20B C1B -141.5(10) . . . . ?
C18B C19B C20B C21B 37.6(14) . . . . ?
C1B C20B C21B C22B -7.6(15) . . . . ?
C1B C20B C21B C23B 173.9(10) . . . . ?
C19B C20B C21B C22B 173.3(9) . . . . ?
C19B C20B C21B C23B -5.2(15) . . . . ?
C9B C10B C24B C25B -3.5(15) . . . . ?
C9B C10B C24B C26B 168.6(9) . . . . ?
C11B C10B C24B C25B 178.5(9) . . . . ?
C11B C10B C24B C26B -9.4(15) . . . . ?
C4B C5B C27B C28B 114.3(11) . . . . ?
C4B C5B C27B C32B -60.7(12) . . . . ?
C6B C5B C27B C28B -64.2(14) . . . . ?
C6B C5B C27B C32B 120.7(11) . . . . ?
C5B C27B C28B C29B -171.4(10) . . . . ?
C32B C27B C28B C29B 3.6(17) . . . . ?
C27B C28B C29B C30B -2.4(18) . . . . ?
C27B C28B C29B C33B 176.2(10) . . . . ?
C28B C29B C30B C31B -0.1(17) . . . . ?
C33B C29B C30B C31B -178.8(11) . . . . ?
C29B C30B C31B C32B 1.4(18) . . . . ?
C29B C30B C31B C37B 176.7(10) . . . . ?
C30B C31B C32B C27B -0.2(17) . . . . ?
C37B C31B C32B C27B -175.4(9) . . . . ?
C5B C27B C32B C31B 173.2(10) . . . . ?
C28B C27B C32B C31B -2.2(15) . . . . ?
C28B C29B C33B C34B -61.6(14) . . . . ?
C28B C29B C33B C35B 56.4(14) . . . . ?
C28B C29B C33B C36B 178.5(12) . . . . ?
C30B C29B C33B C34B 117.1(12) . . . . ?
C30B C29B C33B C35B -125.0(12) . . . . ?
C30B C29B C33B C36B -2.9(16) . . . . ?
C30B C31B C37B C38B -176.7(10) . . . . ?
C30B C31B C37B C39B 63.7(13) . . . . ?
C30B C31B C37B C40B -57.2(13) . . . . ?
C32B C31B C37B C38B -1.3(14) . . . . ?
C32B C31B C37B C39B -120.9(12) . . . . ?
C32B C31B C37B C40B 118.1(11) . . . . ?
C14B C15B C41B C42B 101.2(12) . . . . ?
C14B C15B C41B C46B -82.1(13) . . . . ?
C16B C15B C41B C42B -71.7(13) . . . . ?
C16B C15B C41B C46B 105.0(12) . . . . ?
C15B C41B C42B C43B 179.7(10) . . . . ?
C46B C41B C42B C43B 2.9(18) . . . . ?
C41B C42B C43B C44B -3.1(18) . . . . ?
C41B C42B C43B C47B -176.1(10) . . . . ?
C42B C43B C44B C45B 1.0(19) . . . . ?
C47B C43B C44B C45B 173.8(11) . . . . ?
C43B C44B C45B C46B 1(2) . . . . ?
C43B C44B C45B C51B 176.7(11) . . . . ?
C44B C45B C46B C41B -1.6(19) . . . . ?
C51B C45B C46B C41B -176.9(11) . . . . ?
C15B C41B C46B C45B -177.1(11) . . . . ?
C42B C41B C46B C45B -0.5(19) . . . . ?
C42B C43B C47B C48B -36.9(14) . . . . ?
C42B C43B C47B C49B -153.9(11) . . . . ?
C42B C43B C47B C50B 83.1(13) . . . . ?
C44B C43B C47B C48B 150.4(11) . . . . ?
C44B C43B C47B C49B 33.3(15) . . . . ?
C44B C43B C47B C50B -89.6(14) . . . . ?
C44B C45B C51B C52B -69.6(19) . . . . ?
C44B C45B C51B C53B 49.1(19) . . . . ?
C44B C45B C51B C54B 169.0(16) . . . . ?
C44B C45B C51B C52Y -99(5) . . . . ?
C44B C45B C51B C53Y 22(6) . . . . ?
C44B C45B C51B C54Y 143(5) . . . . ?
C46B C45B C51B C52B 105.7(18) . . . . ?
C46B C45B C51B C53B -135.7(17) . . . . ?
C46B C45B C51B C54B -16(2) . . . . ?
C46B C45B C51B C52Y 77(5) . . . . ?
C46B C45B C51B C53Y -162(5) . . . . ?
C46B C45B C51B C54Y -42(5) . . . . ?

_refine_diff_density_max         1.229
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.096


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: aqueous methanol'
