# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_VS132_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2206485'
loop_
_audit_author_name
_audit_author_address
'Bholey Singh'
;University of Delhi
India
;
_audit_update_record             
;
2022-09-11 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O'
_chemical_formula_weight         43.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2016(5)
_cell_length_b                   18.2857(12)
_cell_length_c                   18.8379(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.855(3)
_cell_angle_gamma                90
_cell_volume                     2457.4(3)
_cell_formula_units_Z            49
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.04

_exptl_crystal_description       rod
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10693
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.139
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5644
_reflns_number_gt                3494
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5644
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.2784
_refine_ls_wR_factor_gt          0.2492
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O4 O 0.1727(3) 0.26169(15) 0.20375(14) 0.0230(6) Uani 1 1 d . . . . .
O6 O 0.6337(4) 0.50659(14) 0.29730(15) 0.0250(6) Uani 1 1 d . . . . .
O5 O 0.3893(4) 0.53546(14) 0.35476(15) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.6995(4) 0.48027(16) 0.46407(17) 0.0191(6) Uani 1 1 d . . . . .
N3 N 0.4966(4) 0.30748(17) 0.42662(17) 0.0196(7) Uani 1 1 d . . . . .
N1 N 0.7864(4) 0.51884(17) 0.52071(17) 0.0205(7) Uani 1 1 d . . . . .
H1 H 0.791395 0.502407 0.564834 0.025 Uiso 1 1 calc R U . . .
O1 O 0.9821(4) 0.73081(17) 0.48944(18) 0.0409(8) Uani 1 1 d . . . . .
H1A H 0.871288 0.745571 0.479095 0.061 Uiso 1 1 calc R U . . .
O2 O 0.8622(4) 0.60578(17) 0.44403(17) 0.0366(8) Uani 1 1 d . . . . .
O7 O 0.1769(5) 0.54331(19) -0.00109(18) 0.0442(9) Uani 1 1 d . . . . .
O3 O 0.4363(4) 0.19463(18) 0.22060(19) 0.0425(9) Uani 1 1 d . . . . .
O8 O 0.3224(6) 0.4523(2) -0.04213(19) 0.0514(10) Uani 1 1 d . . . . .
C9 C 0.5294(4) 0.37753(19) 0.41488(19) 0.0168(7) Uani 1 1 d . . . . .
C10 C 0.4837(4) 0.4107(2) 0.3471(2) 0.0190(7) Uani 1 1 d . . . . .
C8 C 0.6234(4) 0.4192(2) 0.4772(2) 0.0184(7) Uani 1 1 d . . . . .
H8 H 0.626999 0.401458 0.524739 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4187(5) 0.3663(2) 0.2890(2) 0.0187(7) Uani 1 1 d . . . . .
N4 N 0.2633(5) 0.4854(2) 0.0073(2) 0.0360(9) Uani 1 1 d . . . . .
C11 C 0.4986(5) 0.4912(2) 0.33607(19) 0.0199(7) Uani 1 1 d . . . . .
C15 C 0.3955(5) 0.2917(2) 0.3015(2) 0.0194(7) Uani 1 1 d . . . . .
C7 C 0.8658(5) 0.5841(2) 0.5065(2) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.4298(5) 0.2649(2) 0.3719(2) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.2442(5) 0.4521(2) 0.2003(2) 0.0215(8) Uani 1 1 d . . . . .
H22 H 0.178076 0.469382 0.237252 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9543(5) 0.6279(2) 0.5682(2) 0.0225(8) Uani 1 1 d . . . . .
C21 C 0.3778(5) 0.3975(2) 0.2152(2) 0.0209(8) Uani 1 1 d . . . . .
C1 C 1.0045(5) 0.7007(2) 0.5560(2) 0.0263(9) Uani 1 1 d . . . . .
C23 C 0.4741(5) 0.3720(2) 0.1606(2) 0.0239(8) Uani 1 1 d . . . . .
H23 H 0.567141 0.335263 0.170807 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9956(5) 0.5990(2) 0.6375(2) 0.0239(8) Uani 1 1 d . . . . .
H5 H 0.968647 0.549122 0.645984 0.029 Uiso 1 1 calc R U . . .
C3 C 1.1165(5) 0.7145(2) 0.6813(2) 0.0277(9) Uani 1 1 d . . . . .
H3 H 1.169560 0.744249 0.720168 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2057(5) 0.4819(2) 0.1319(2) 0.0258(8) Uani 1 1 d . . . . .
H24 H 0.114712 0.519337 0.121377 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3386(5) 0.2425(2) 0.2389(2) 0.0249(8) Uani 1 1 d . . . . .
C26 C 0.3046(6) 0.4548(2) 0.0801(2) 0.0264(9) Uani 1 1 d . . . . .
C4 C 1.0752(5) 0.6424(2) 0.6935(2) 0.0298(9) Uani 1 1 d . . . . .
H4 H 1.101471 0.622567 0.740429 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0822(5) 0.7439(2) 0.6138(2) 0.0315(10) Uani 1 1 d . . . . .
H2 H 1.111164 0.793779 0.606242 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4358(6) 0.3995(2) 0.0925(2) 0.0285(9) Uani 1 1 d . . . . .
H25 H 0.497668 0.381055 0.054782 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1198(5) 0.2281(2) 0.1339(2) 0.0261(8) Uani 1 1 d . . . . .
H19A H 0.102213 0.174755 0.139013 0.031 Uiso 1 1 calc R U . . .
H19B H 0.218311 0.236345 0.102895 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3944(6) 0.1863(2) 0.3907(2) 0.0274(9) Uani 1 1 d . . . . .
H17A H 0.513898 0.162439 0.408017 0.041 Uiso 1 1 calc R U . . .
H17B H 0.333609 0.160688 0.348076 0.041 Uiso 1 1 calc R U . . .
H17C H 0.312813 0.184816 0.428269 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6506(6) 0.5819(2) 0.2737(2) 0.0287(9) Uani 1 1 d . . . . .
H12A H 0.710922 0.612746 0.313528 0.034 Uiso 1 1 calc R U . . .
H12B H 0.525765 0.602583 0.256014 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0600(6) 0.2633(3) 0.1020(3) 0.0416(11) Uani 1 1 d . . . . .
H20A H -0.160801 0.248385 0.128971 0.062 Uiso 1 1 calc R U . . .
H20B H -0.090834 0.248096 0.051912 0.062 Uiso 1 1 calc R U . . .
H20C H -0.046138 0.316643 0.104279 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7695(7) 0.5782(3) 0.2146(3) 0.0413(12) Uani 1 1 d . . . . .
H13A H 0.893493 0.558935 0.233460 0.062 Uiso 1 1 calc R U . . .
H13B H 0.782982 0.627319 0.195141 0.062 Uiso 1 1 calc R U . . .
H13C H 0.710046 0.545952 0.176634 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C18 1.332(5) . ?
O4 C19 1.455(5) . ?
O6 C11 1.324(4) . ?
O6 C12 1.458(5) . ?
O5 C11 1.214(4) . ?
N2 C8 1.283(5) . ?
N2 N1 1.358(4) . ?
N3 C9 1.326(4) . ?
N3 C16 1.328(5) . ?
N1 C7 1.366(5) . ?
N1 H1 0.8800 . ?
O1 C1 1.359(5) . ?
O1 H1A 0.8400 . ?
O2 C7 1.239(5) . ?
O7 N4 1.227(5) . ?
O3 C18 1.203(5) . ?
O8 N4 1.234(5) . ?
C9 C10 1.411(5) . ?
C9 C8 1.483(5) . ?
C10 C14 1.391(5) . ?
C10 C11 1.493(5) . ?
C8 H8 0.9500 . ?
C14 C15 1.398(5) . ?
C14 C21 1.495(5) . ?
N4 C26 1.474(6) . ?
C15 C16 1.403(6) . ?
C15 C18 1.495(5) . ?
C7 C6 1.481(6) . ?
C16 C17 1.511(5) . ?
C22 C21 1.389(5) . ?
C22 C24 1.390(6) . ?
C22 H22 0.9500 . ?
C6 C5 1.403(6) . ?
C6 C1 1.405(5) . ?
C21 C23 1.397(5) . ?
C1 C2 1.399(6) . ?
C23 C25 1.371(6) . ?
C23 H23 0.9500 . ?
C5 C4 1.381(6) . ?
C5 H5 0.9500 . ?
C3 C2 1.372(7) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C24 C26 1.376(6) . ?
C24 H24 0.9500 . ?
C26 C25 1.382(6) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C25 H25 0.9500 . ?
C19 C20 1.497(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C13 1.495(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O4 C19 116.4(3) . . ?
C11 O6 C12 117.9(3) . . ?
C8 N2 N1 117.7(3) . . ?
C9 N3 C16 119.3(3) . . ?
N2 N1 C7 117.4(3) . . ?
N2 N1 H1 121.3 . . ?
C7 N1 H1 121.3 . . ?
C1 O1 H1A 109.5 . . ?
N3 C9 C10 122.8(3) . . ?
N3 C9 C8 115.9(3) . . ?
C10 C9 C8 121.3(3) . . ?
C14 C10 C9 118.2(3) . . ?
C14 C10 C11 119.3(3) . . ?
C9 C10 C11 122.5(3) . . ?
N2 C8 C9 117.1(3) . . ?
N2 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C10 C14 C15 118.2(3) . . ?
C10 C14 C21 120.7(3) . . ?
C15 C14 C21 121.1(3) . . ?
O7 N4 O8 123.2(4) . . ?
O7 N4 C26 118.8(4) . . ?
O8 N4 C26 118.0(4) . . ?
O5 C11 O6 124.9(3) . . ?
O5 C11 C10 123.7(3) . . ?
O6 C11 C10 111.0(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 C18 118.7(3) . . ?
C16 C15 C18 122.0(3) . . ?
O2 C7 N1 120.7(4) . . ?
O2 C7 C6 121.5(3) . . ?
N1 C7 C6 117.8(3) . . ?
N3 C16 C15 121.9(3) . . ?
N3 C16 C17 115.5(3) . . ?
C15 C16 C17 122.7(3) . . ?
C21 C22 C24 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C24 C22 H22 119.5 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 122.7(4) . . ?
C1 C6 C7 118.5(4) . . ?
C22 C21 C23 119.4(4) . . ?
C22 C21 C14 120.4(3) . . ?
C23 C21 C14 120.2(3) . . ?
O1 C1 C2 118.2(4) . . ?
O1 C1 C6 122.2(4) . . ?
C2 C1 C6 119.5(4) . . ?
C25 C23 C21 120.7(4) . . ?
C25 C23 H23 119.6 . . ?
C21 C23 H23 119.6 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C26 C24 C22 117.3(4) . . ?
C26 C24 H24 121.3 . . ?
C22 C24 H24 121.3 . . ?
O3 C18 O4 124.7(4) . . ?
O3 C18 C15 123.8(4) . . ?
O4 C18 C15 111.4(3) . . ?
C24 C26 C25 123.5(4) . . ?
C24 C26 N4 117.8(4) . . ?
C25 C26 N4 118.7(4) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C23 C25 C26 118.1(4) . . ?
C23 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
O4 C19 C20 106.6(3) . . ?
O4 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O4 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C12 C13 105.3(3) . . ?
O6 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
O6 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_TRY_a
_database_code_depnum_ccdc_archive 'CCDC 2206486'
loop_
_audit_author_name
_audit_author_address
'Bholey Singh'
;University of Delhi
India
;
_audit_update_record             
;
2022-09-11 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N Ni O'
_chemical_formula_weight         101.74

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

_space_group_crystal_system      monoclinic
_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                   16.418(6)
_cell_length_b                   19.301(7)
_cell_length_c                   35.287(12)
_cell_angle_alpha                82.233(8)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11080(7)
_cell_formula_units_Z            139
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.29

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_F_000             6950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.814
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            257808
_diffrn_reflns_av_unetI/netI     0.9911
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             51315
_reflns_number_gt                11466
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         51315
_refine_ls_number_parameters     2813
_refine_ls_number_restraints     884
_refine_ls_R_factor_all          0.5508
_refine_ls_R_factor_gt           0.2187
_refine_ls_wR_factor_ref         0.3936
_refine_ls_wR_factor_gt          0.3081
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.006

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 -0.20302(10) 0.57729(9) 0.39653(5) 0.0336(5) Uani 1 1 d . U . . .
C1 C 0.6426(8) 0.3505(7) 0.3654(4) 0.039(3) Uani 1 1 d . U . . .
O1 O 0.7644(6) 0.0641(5) 0.2409(3) 0.073(3) Uani 1 1 d . U . . .
N1 N 0.6706(6) 0.3036(6) 0.3449(3) 0.039(3) Uani 1 1 d . U . . .
Ni2 Ni 0.25043(10) 1.18816(9) 0.20564(5) 0.0416(5) Uani 1 1 d . U . . .
C2 C 0.6065(8) 0.3327(8) 0.4004(4) 0.047(3) Uani 1 1 d . U . . .
O2 O 0.8021(5) 0.2776(5) 0.2474(2) 0.049(2) Uani 1 1 d . U . . .
N2 N 0.7188(6) 0.2138(5) 0.3002(3) 0.041(3) Uani 1 1 d . U . . .
Ni4 Ni 0.75037(10) 0.31178(9) 0.29442(5) 0.0420(5) Uani 1 1 d . U . . .
C4 C 0.6248(9) 0.2137(8) 0.3947(4) 0.055(4) Uani 1 1 d . U . . .
N4 N 0.4676(16) 0.1964(14) 0.5676(7) 0.155(9) Uani 1 1 d . U . . .
O4 O 0.6733(8) 0.0958(6) 0.4099(3) 0.092(4) Uani 1 1 d . U . . .
N5 N -0.2035(6) 0.6781(6) 0.4167(3) 0.038(3) Uani 1 1 d . U . . .
C5 C 0.6591(8) 0.2349(7) 0.3581(4) 0.040(3) Uani 1 1 d . U . . .
O5 O 0.6274(6) 0.4005(5) 0.4489(3) 0.066(3) Uani 1 1 d . U . . .
N6 N 0.8113(6) 0.3992(5) 0.2891(3) 0.036(2) Uani 1 1 d . U . . .
C6 C 0.6534(8) 0.4256(6) 0.3485(3) 0.052(4) Uani 1 1 d . U . . .
H6A H 0.6988 0.4451 0.3605 0.077 Uiso 1 1 calc R U . . .
H6B H 0.6049 0.4513 0.3527 0.077 Uiso 1 1 calc R U . . .
H6C H 0.6632 0.4282 0.3215 0.077 Uiso 1 1 calc R U . . .
O6 O 0.5109(7) 0.4188(6) 0.4171(3) 0.085(4) Uani 1 1 d . U . . .
N7 N 0.8880(7) 0.4003(6) 0.3043(3) 0.050(3) Uani 1 1 d . U . . .
C7 C 0.6872(8) 0.1876(7) 0.3320(4) 0.046(4) Uani 1 1 d . U . . .
H7 H 0.6821 0.1394 0.3383 0.055 Uiso 1 1 calc R U . . .
O7 O 0.4015(10) 0.2267(11) 0.5734(4) 0.182(8) Uani 1 1 d . U . . .
N8 N 0.4966(8) 0.7168(8) 0.0962(4) 0.061(4) Uani 1 1 d . U . . .
C8 C 0.6147(13) 0.1359(10) 0.4088(5) 0.072(5) Uani 1 1 d . U . . .
O8 O 0.5053(15) 0.1635(15) 0.5903(5) 0.245(12) Uani 1 1 d . U . . .
N9 N -0.1886(6) 0.5497(6) 0.4520(3) 0.040(3) Uani 1 1 d . U . . .
O9 O 0.8544(5) 0.2849(4) 0.3255(2) 0.047(2) Uani 1 1 d . U . . .
C9 C 0.5270(13) 0.0458(9) 0.4348(5) 0.126(8) Uani 1 1 d . U . . .
H9A H 0.5693 0.0291 0.4530 0.151 Uiso 1 1 calc R U . . .
H9B H 0.5285 0.0176 0.4141 0.151 Uiso 1 1 calc R U . . .
O00L O 0.0081(5) 0.6718(5) 0.2463(2) 0.049(3) Uani 1 1 d . U . . .
N10 N -0.1816(6) 0.4803(6) 0.4660(3) 0.048(3) Uani 1 1 d . U . . .
O10 O 1.0288(6) 0.4477(5) 0.3158(3) 0.084(4) Uani 1 1 d . U . . .
C10 C 0.4492(16) 0.0391(13) 0.4532(9) 0.267(19) Uani 1 1 d . U . . .
H10A H 0.4072 0.0515 0.4346 0.401 Uiso 1 1 calc R U . . .
H10B H 0.4466 0.0696 0.4725 0.401 Uiso 1 1 calc R U . . .
H10C H 0.4415 -0.0084 0.4648 0.401 Uiso 1 1 calc R U . . .
N11 N -0.1730(17) 1.0527(11) 0.5202(6) 0.143(8) Uani 1 1 d . U . . .
O11 O 0.4223(7) 0.4017(8) 0.2142(3) 0.128(6) Uani 1 1 d . U . . .
C11 C 0.5748(11) 0.3892(9) 0.4224(5) 0.055(4) Uani 1 1 d . U . . .
O12 O 0.4842(6) 0.4127(5) 0.1579(3) 0.065(3) Uani 1 1 d . U . . .
N12 N -0.0822(6) 0.5877(5) 0.3700(3) 0.030(2) Uani 1 1 d . U . . .
C12 C 0.6068(11) 0.4542(9) 0.4742(4) 0.091(6) Uani 1 1 d . U . . .
H12A H 0.6513 0.4873 0.4740 0.109 Uiso 1 1 calc R U . . .
H12B H 0.5585 0.4796 0.4646 0.109 Uiso 1 1 calc R U . . .
O13 O 0.7291(6) 0.6081(4) 0.2328(3) 0.052(3) Uani 1 1 d . U . . .
N13 N -0.2291(6) 0.5919(5) 0.3417(3) 0.031(2) Uani 1 1 d . U . . .
C13 C 0.5927(13) 0.4219(10) 0.5121(5) 0.143(9) Uani 1 1 d . U . . .
H13A H 0.5396 0.4009 0.5137 0.214 Uiso 1 1 calc R U . . .
H13B H 0.5959 0.4563 0.5293 0.214 Uiso 1 1 calc R U . . .
H13C H 0.6332 0.3865 0.5190 0.214 Uiso 1 1 calc R U . . .
O14 O 0.7537(6) 0.5739(5) 0.1758(3) 0.071(3) Uani 1 1 d . U . . .
N14 N -0.3080(6) 0.5971(5) 0.3306(3) 0.037(3) Uani 1 1 d . U . . .
C14 C 0.5652(11) 0.2447(9) 0.4536(5) 0.071(5) Uani 1 1 d . U . . .
O15 O 0.4644(6) 0.7657(6) 0.1102(3) 0.079(4) Uani 1 1 d . U . . .
N15 N 0.1700(6) 1.1969(6) 0.1554(3) 0.038(3) Uani 1 1 d . U . . .
C15 C 0.4829(10) 0.2614(9) 0.4619(4) 0.080(5) Uani 1 1 d . U . . .
H15A H 0.4478 0.2393 0.4450 0.096 Uiso 1 1 calc R U . . .
H15B H 0.4762 0.3115 0.4555 0.096 Uiso 1 1 calc R U . . .
N16 N 0.3375(7) 0.6904(7) 0.2335(3) 0.050(3) Uani 1 1 d . U . . .
O16 O 0.5042(7) 0.7159(6) 0.0624(3) 0.079(4) Uani 1 1 d . U . . .
C16 C 0.4528(12) 0.2417(11) 0.5013(6) 0.103(6) Uani 1 1 d . U . . .
H16 H 0.3994 0.2521 0.5072 0.124 Uiso 1 1 calc R U . . .
O18 O -0.1629(6) 0.3711(5) 0.5140(3) 0.075(3) Uani 1 1 d . U . . .
N18 N 0.2456(6) 1.3272(5) 0.2255(3) 0.042(3) Uani 1 1 d . U . . .
C18 C 0.5800(13) 0.1979(11) 0.5209(5) 0.114(7) Uani 1 1 d . U . . .
H18 H 0.6148 0.1794 0.5405 0.137 Uiso 1 1 calc R U . . .
C17 C 0.5011(15) 0.2091(12) 0.5288(6) 0.110(7) Uani 1 1 d . U . . .
O17 O -0.1927(5) 0.4707(4) 0.4018(2) 0.038(2) Uani 1 1 d . U . . .
N17 N 0.2183(6) 1.2872(5) 0.1991(3) 0.041(3) Uani 1 1 d . U . . .
N19 N -0.0325(15) 1.3047(15) -0.0693(7) 0.157(10) Uani 1 1 d . U . . .
O19 O -0.2824(7) 0.8909(5) 0.3801(4) 0.098(4) Uani 1 1 d . U . . .
C19 C 0.6099(11) 0.2134(9) 0.4840(5) 0.093(6) Uani 1 1 d . U . . .
H19 H 0.6637 0.2019 0.4796 0.112 Uiso 1 1 calc R U . . .
O20 O -0.1513(7) 0.9113(5) 0.3889(3) 0.073(3) Uani 1 1 d . U . . .
N20 N 0.1733(6) 1.1183(5) 0.2432(3) 0.037(2) Uani 1 1 d . U . . .
C20 C 0.7885(8) 0.2121(8) 0.2482(4) 0.045(4) Uani 1 1 d . U . . .
C21 C 0.8251(8) 0.1740(7) 0.2180(4) 0.045(4) Uani 1 1 d . U . . .
N21 N 0.3118(6) 1.0992(5) 0.2110(3) 0.037(3) Uani 1 1 d . U . . .
O21 O -0.2123(11) 0.7312(10) 0.5418(4) 0.192(8) Uani 1 1 d . U . . .
C23 C 0.9136(9) 0.1789(9) 0.1611(4) 0.071(5) Uani 1 1 d . U . . .
H23A H 0.8961 0.2034 0.1367 0.086 Uiso 1 1 calc R U . . .
H23B H 0.9720 0.1856 0.1629 0.086 Uiso 1 1 calc R U . . .
O23 O -0.2347(16) 1.0769(10) 0.5292(6) 0.215(10) Uani 1 1 d . U . . .
N23 N -0.0038(7) 0.7826(7) 0.4041(4) 0.055(4) Uani 1 1 d . U . . .
C22 C 0.8744(8) 0.2114(8) 0.1913(4) 0.055(4) Uani 1 1 d . U . . .
H22 H 0.8831 0.2587 0.1926 0.066 Uiso 1 1 calc R U . . .
O22 O -0.0919(9) 0.6907(7) 0.5237(3) 0.106(4) Uani 1 1 d . U . . .
N22 N 0.3893(7) 1.0992(6) 0.1956(3) 0.049(3) Uani 1 1 d . U . . .
O24 O -0.1007(14) 1.0702(8) 0.5237(5) 0.185(8) Uani 1 1 d . U . . .
N24 N 0.2958(6) 0.8226(6) 0.0830(3) 0.037(2) Uani 1 1 d . U . . .
C24 C 0.8990(11) 0.1080(10) 0.1612(5) 0.089(6) Uani 1 1 d . U . . .
H24 H 0.9233 0.0846 0.1427 0.107 Uiso 1 1 calc R U . . .
O25 O -0.3295(5) 0.5811(4) 0.3965(2) 0.038(2) Uani 1 1 d . U . . .
N25 N 0.3119(6) 0.9499(6) 0.0479(3) 0.040(3) Uani 1 1 d . U . . .
C25 C 0.8499(10) 0.0728(9) 0.1876(5) 0.081(5) Uani 1 1 d . U . . .
H25 H 0.8410 0.0255 0.1865 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8113(10) 0.1032(8) 0.2168(5) 0.061(5) Uani 1 1 d . U . . .
O26 O -0.4310(5) 0.5876(4) 0.2866(2) 0.047(3) Uani 1 1 d . U . . .
N26 N 0.3176(6) 1.0182(6) 0.0340(3) 0.044(3) Uani 1 1 d . U . . .
C27 C 0.6731(7) 0.3818(6) 0.2565(3) 0.020(2) Uani 1 1 d . U . . .
N27 N 0.3275(16) 0.4520(10) -0.0200(6) 0.139(7) Uani 1 1 d . U . . .
O27 O 0.1686(6) 0.5401(7) 0.3934(3) 0.091(4) Uani 1 1 d . U . . .
O28 O 0.1804(7) 0.6577(7) 0.3830(3) 0.111(5) Uani 1 1 d . U . . .
N28 N 0.4179(6) 0.9119(5) 0.1300(3) 0.032(2) Uani 1 1 d . U . . .
C28 C 0.7099(8) 0.4458(7) 0.2470(4) 0.035(3) Uani 1 1 d . U . . .
C29 C 0.6760(8) 0.4977(7) 0.2190(4) 0.036(3) Uani 1 1 d . U . . .
O29 O -0.0744(6) 0.5800(5) 0.2483(2) 0.056(3) Uani 1 1 d . U . . .
N29 N 0.2715(6) 0.9082(5) 0.1583(3) 0.030(2) Uani 1 1 d . U . . .
N02L N 0.3266(7) 0.8993(6) 0.1844(3) 0.057(3) Uani 1 1 d . U . . .
C02Z C 0.5235(8) 0.6567(7) 0.1230(4) 0.039(3) Uani 1 1 d . U . . .
C31 C 0.5670(8) 0.4227(7) 0.2114(4) 0.038(3) Uani 1 1 d . U . . .
O31 O 0.3712(6) 0.6433(6) 0.2170(3) 0.074(3) Uani 1 1 d . U . . .
N31 N 0.8378(8) 0.8120(8) 0.2665(4) 0.055(4) Uani 1 1 d . U . . .
C30 C 0.6055(8) 0.4865(7) 0.2022(4) 0.034(3) Uani 1 1 d . U . . .
O30 O 0.3065(5) 1.0288(4) 0.0983(2) 0.033(2) Uani 1 1 d . U . . .
N30 N 0.1916(6) 0.9030(5) 0.1695(3) 0.033(3) Uani 1 1 d . U . . .
C32 C 0.6019(8) 0.3698(7) 0.2391(4) 0.036(3) Uani 1 1 d . U . . .
O32 O 0.3631(6) 0.7525(6) 0.2306(3) 0.075(3) Uani 1 1 d . U . . .
O33 O 0.3022(5) 1.2230(4) 0.2530(2) 0.047(2) Uani 1 1 d . U . . .
C33 C 0.5621(8) 0.3015(6) 0.2511(4) 0.059(4) Uani 1 1 d . U . . .
H33A H 0.5103 0.3089 0.2624 0.088 Uiso 1 1 calc R U . . .
H33B H 0.5960 0.2736 0.2694 0.088 Uiso 1 1 calc R U . . .
H33C H 0.5544 0.2777 0.2291 0.088 Uiso 1 1 calc R U . . .
O34 O 0.0108(7) 1.0808(6) 0.0830(3) 0.092(4) Uani 1 1 d . U . . .
C34 C 0.4834(10) 0.4111(7) 0.1965(5) 0.047(4) Uani 1 1 d . U . . .
O35 O 0.1268(6) 1.0999(5) 0.0510(3) 0.064(3) Uani 1 1 d . U . . .
C35 C 0.4025(9) 0.4120(9) 0.1408(5) 0.083(6) Uani 1 1 d . U . . .
H35A H 0.3765 0.3671 0.1483 0.100 Uiso 1 1 calc R U . . .
H35B H 0.3688 0.4482 0.1493 0.100 Uiso 1 1 calc R U . . .
C37 C 0.7225(8) 0.5662(7) 0.2104(4) 0.039(3) Uani 1 1 d . U . . .
O37 O 0.0424(7) 1.3819(6) 0.0794(3) 0.090(4) Uani 1 1 d . U . . .
C36 C 0.5808(8) 0.7858(8) 0.3108(4) 0.082(6) Uani 1 1 d . U . . .
H36A H 0.5913 0.7434 0.3002 0.123 Uiso 1 1 calc R U . . .
H36B H 0.5775 0.7757 0.3382 0.123 Uiso 1 1 calc R U . . .
H36C H 0.6242 0.8184 0.3040 0.123 Uiso 1 1 calc R U . . .
O36 O -0.0084(6) 1.4080(7) 0.1827(4) 0.126(5) Uani 1 1 d . . . . .
C38 C 0.7911(12) 0.6421(9) 0.1629(5) 0.122(8) Uani 1 1 d . U . . .
H38A H 0.7618 0.6778 0.1743 0.147 Uiso 1 1 calc R U . . .
H38B H 0.8468 0.6416 0.1722 0.147 Uiso 1 1 calc R U . . .
O38 O -0.0987(10) 1.2739(12) -0.0732(5) 0.181(8) Uani 1 1 d . U . . .
C39 C 0.7864(8) 0.4550(7) 0.2654(4) 0.038(3) Uani 1 1 d . U . . .
H39 H 0.8160 0.4964 0.2613 0.045 Uiso 1 1 calc R U . . .
O39 O 0.0092(16) 1.3374(15) -0.0909(5) 0.243(12) Uani 1 1 d . U . . .
Ni3 Ni 0.29687(10) 0.92274(9) 0.10343(5) 0.0344(5) Uani 1 1 d . U . . .
C3 C 0.5953(10) 0.2636(8) 0.4160(4) 0.061(4) Uani 1 1 d . U . . .
O3 O 0.5417(8) 0.1183(6) 0.4200(3) 0.092(4) Uani 1 1 d . U . . .
N3 N 0.7457(6) 0.1715(5) 0.2744(3) 0.042(3) Uani 1 1 d . U . . .
C03R C 0.5401(8) 0.6010(8) 0.1866(4) 0.048(4) Uani 1 1 d . U . . .
H03R H 0.5343 0.6018 0.2127 0.058 Uiso 1 1 calc R U . . .
C03V C 0.5747(8) 0.5450(7) 0.1729(4) 0.036(3) Uani 1 1 d . U . . .
C40 C 0.9057(9) 0.3344(8) 0.3215(4) 0.044(4) Uani 1 1 d . U . . .
O40 O 0.2642(6) 1.4359(5) 0.2596(3) 0.075(3) Uani 1 1 d . U . . .
C42 C 1.0520(10) 0.3793(9) 0.3275(5) 0.071(5) Uani 1 1 d . U . . .
O42 O 0.3550(5) 1.2155(4) 0.1740(2) 0.046(2) Uani 1 1 d . U . . .
C41 C 0.9919(8) 0.3255(7) 0.3327(4) 0.048(4) Uani 1 1 d . U . . .
O41 O 0.0685(5) 0.9123(5) 0.2129(2) 0.048(3) Uani 1 1 d . U . . .
O43 O 0.5295(6) 1.0524(5) 0.1842(3) 0.085(4) Uani 1 1 d . U . . .
C43 C 1.1309(10) 0.3616(9) 0.3371(5) 0.087(6) Uani 1 1 d . U . . .
H43 H 1.1696 0.3970 0.3354 0.104 Uiso 1 1 calc R U . . .
O45 O 0.2283(6) 0.8916(5) 0.2673(3) 0.054(3) Uani 1 1 d . U . . .
C45 C 1.0964(10) 0.2420(8) 0.3538(4) 0.069(5) Uani 1 1 d . U . . .
H45 H 1.1128 0.1966 0.3628 0.082 Uiso 1 1 calc R U . . .
C44 C 1.1549(10) 0.2965(10) 0.3486(5) 0.082(6) Uani 1 1 d . U . . .
H44 H 1.2097 0.2866 0.3532 0.098 Uiso 1 1 calc R U . . .
O44 O 0.2537(6) 0.9257(5) 0.3238(3) 0.067(3) Uani 1 1 d . U . . .
C46 C 1.0177(9) 0.2555(8) 0.3461(4) 0.057(4) Uani 1 1 d . U . . .
H46 H 0.9798 0.2193 0.3493 0.068 Uiso 1 1 calc R U . . .
O46 O -0.0169(6) 1.0865(5) 0.3420(3) 0.070(3) Uani 1 1 d . U . . .
C47 C -0.2110(8) 0.7427(7) 0.3981(4) 0.041(3) Uani 1 1 d . U . . .
O47 O -0.0774(7) 1.0981(8) 0.2855(3) 0.126(5) Uani 1 1 d . U . . .
O48 O 0.0053(7) 0.7840(6) 0.4377(3) 0.081(4) Uani 1 1 d . U . . .
C48 C -0.2104(8) 0.8031(8) 0.4159(4) 0.046(3) Uani 1 1 d . U . . .
C49 C -0.1972(9) 0.7950(9) 0.4550(5) 0.066(4) Uani 1 1 d . U . . .
O49 O -0.0359(6) 0.7349(6) 0.3896(3) 0.080(4) Uani 1 1 d . U . . .
C50 C -0.1851(9) 0.7274(8) 0.4757(4) 0.057(4) Uani 1 1 d . U . . .
O50 O 0.3364(6) 1.1282(5) -0.0144(3) 0.067(3) Uani 1 1 d . U . . .
C53 C -0.2200(8) 0.7491(6) 0.3555(4) 0.050(4) Uani 1 1 d . U . . .
H53A H -0.1702 0.7351 0.3445 0.076 Uiso 1 1 calc R U . . .
H53B H -0.2320 0.7967 0.3456 0.076 Uiso 1 1 calc R U . . .
H53C H -0.2636 0.7194 0.3493 0.076 Uiso 1 1 calc R U . . .
O53 O 0.2174(7) 0.6108(6) 0.1185(4) 0.096(4) Uani 1 1 d . U . . .
C52 C -0.1881(8) 0.5990(8) 0.4743(4) 0.053(4) Uani 1 1 d . U . . .
H52 H -0.1842 0.5886 0.5007 0.063 Uiso 1 1 calc R U . . .
O52 O 0.2883(10) 0.7672(9) -0.0406(4) 0.172(7) Uani 1 1 d . U . . .
C51 C -0.1940(8) 0.6709(8) 0.4555(4) 0.051(4) Uani 1 1 d . U . . .
O51 O 0.4064(9) 0.8088(7) -0.0234(3) 0.105(4) Uani 1 1 d . U . . .
C54 C -0.2109(12) 0.8749(9) 0.3948(5) 0.061(4) Uani 1 1 d . U . . .
O54 O 0.3482(6) 0.5889(5) 0.1113(3) 0.068(3) Uani 1 1 d . U . . .
C56 C -0.293(2) 0.9653(11) 0.3271(7) 0.26(2) Uani 1 1 d . U . . .
H56A H -0.2890 0.9261 0.3145 0.309 Uiso 1 1 calc R U . . .
H56B H -0.2987 1.0094 0.3131 0.309 Uiso 1 1 calc R U . . .
O56 O 0.3995(13) 0.4301(8) -0.0245(5) 0.179(7) Uani 1 1 d . U . . .
C55 C -0.2909(15) 0.9586(12) 0.3623(7) 0.142(10) Uani 1 1 d . U . . .
H55 H -0.2948 0.9966 0.3759 0.171 Uiso 1 1 calc R U . . .
O55 O 0.2670(14) 0.4215(8) -0.0281(5) 0.189(8) Uani 1 1 d . U . . .
C58 C -0.0597(13) 0.6757(11) 0.5627(5) 0.113(7) Uani 1 1 d . U . . .
H58A H -0.1002 0.6866 0.5810 0.135 Uiso 1 1 calc R U . . .
H58B H -0.0117 0.7039 0.5654 0.135 Uiso 1 1 calc R U . . .
O58 O 0.4264(6) 0.9198(5) 0.2518(2) 0.052(3) Uani 1 1 d . U . . .
C57 C -0.1651(14) 0.7160(9) 0.5181(5) 0.073(5) Uani 1 1 d . U . . .
O57 O 0.1701(5) 0.9178(4) 0.1032(2) 0.036(2) Uani 1 1 d . U . . .
C059 C 0.5140(8) 0.6563(7) 0.1607(4) 0.051(4) Uani 1 1 d . U . . .
H059 H 0.4892 0.6942 0.1696 0.061 Uiso 1 1 calc R U . . .
O59 O 0.5089(5) 0.8277(5) 0.2539(3) 0.052(3) Uani 1 1 d . U . . .
C59 C -0.0385(11) 0.6008(11) 0.5698(5) 0.118(8) Uani 1 1 d . U . . .
H59A H 0.0006 0.5903 0.5512 0.177 Uiso 1 1 calc R U . . .
H59B H -0.0866 0.5732 0.5680 0.177 Uiso 1 1 calc R U . . .
H59C H -0.0156 0.5901 0.5950 0.177 Uiso 1 1 calc R U . . .
C05K C 0.5806(9) 0.5452(7) 0.1336(4) 0.053(4) Uani 1 1 d . U . . .
H05K H 0.6026 0.5064 0.1244 0.063 Uiso 1 1 calc R U . . .
C61 C -0.2580(12) 0.9020(9) 0.4727(5) 0.096(6) Uani 1 1 d . U . . .
H61 H -0.3064 0.8900 0.4615 0.115 Uiso 1 1 calc R U . . .
O61 O 0.6692(6) 0.9598(7) 0.1068(3) 0.092(4) Uani 1 1 d . U . . .
C60 C -0.1916(11) 0.8613(9) 0.4746(5) 0.076(5) Uani 1 1 d . U . . .
O60 O 0.6805(7) 0.8422(7) 0.1177(3) 0.110(5) Uani 1 1 d . U . . .
C64 C -0.1139(15) 0.9425(11) 0.5056(5) 0.110(7) Uani 1 1 d . U . . .
H64 H -0.0663 0.9578 0.5160 0.132 Uiso 1 1 calc R U . . .
C63 C -0.1832(19) 0.9813(12) 0.5042(6) 0.111(7) Uani 1 1 d . U . . .
O63 O 0.8617(6) 0.7487(6) 0.2693(3) 0.069(3) Uani 1 1 d . U . . .
C62 C -0.2487(14) 0.9650(10) 0.4891(6) 0.117(7) Uani 1 1 d . U . . .
H62 H -0.2928 0.9953 0.4886 0.140 Uiso 1 1 calc R U . . .
O62 O 0.8706(6) 0.8558(6) 0.2827(3) 0.066(3) Uani 1 1 d . U . . .
C65 C -0.1160(12) 0.8771(9) 0.4904(5) 0.097(6) Uani 1 1 d . U . . .
H65 H -0.0712 0.8476 0.4909 0.116 Uiso 1 1 calc R U . . .
C66 C -0.1850(7) 0.4445(7) 0.4354(4) 0.037(3) Uani 1 1 d . U . . .
O66 O 0.1740(8) 1.4048(6) 0.0899(4) 0.102(4) Uani 1 1 d . U . . .
C67 C -0.1772(8) 0.3670(7) 0.4464(4) 0.041(3) Uani 1 1 d . U . . .
C68 C -0.1665(9) 0.3350(9) 0.4837(5) 0.063(4) Uani 1 1 d . U . . .
O68 O 0.4894(7) 1.0893(6) 0.3174(3) 0.110(4) Uani 1 1 d . . . . .
C69 C -0.1575(10) 0.2622(9) 0.4910(5) 0.082(5) Uani 1 1 d . U . . .
H69 H -0.1512 0.2400 0.5159 0.099 Uiso 1 1 calc R U . . .
C06F C 0.5560(9) 0.5992(8) 0.1087(4) 0.059(4) Uani 1 1 d . U . . .
H06F H 0.5604 0.5983 0.0825 0.070 Uiso 1 1 calc R U . . .
C06O C 0.5029(9) 0.8165(8) 0.2956(4) 0.068(5) Uani 1 1 d . U . . .
H06A H 0.4931 0.8605 0.3052 0.082 Uiso 1 1 calc R U . . .
H06B H 0.4582 0.7850 0.3035 0.082 Uiso 1 1 calc R U . . .
C70 C -0.1581(10) 0.2235(9) 0.4602(5) 0.075(5) Uani 1 1 d . U . . .
H70 H -0.1514 0.1752 0.4649 0.090 Uiso 1 1 calc R U . . .
C71 C -0.1681(9) 0.2545(8) 0.4239(5) 0.070(5) Uani 1 1 d . U . . .
H71 H -0.1690 0.2277 0.4039 0.084 Uiso 1 1 calc R U . . .
C73 C -0.0043(8) 0.5784(7) 0.4273(3) 0.048(4) Uani 1 1 d . U . . .
H73A H 0.0513 0.5813 0.4354 0.071 Uiso 1 1 calc R U . . .
H73B H -0.0259 0.5332 0.4369 0.071 Uiso 1 1 calc R U . . .
H73C H -0.0358 0.6139 0.4371 0.071 Uiso 1 1 calc R U . . .
C72 C -0.1772(8) 0.3275(7) 0.4165(4) 0.052(4) Uani 1 1 d . U . . .
H72 H -0.1832 0.3492 0.3915 0.062 Uiso 1 1 calc R U . . .
C75 C 0.0612(8) 0.6018(7) 0.3624(4) 0.039(3) Uani 1 1 d . U . . .
C74 C -0.0080(8) 0.5887(7) 0.3854(4) 0.039(3) Uani 1 1 d . U . . .
C76 C 0.0563(8) 0.6170(6) 0.3228(4) 0.034(3) Uani 1 1 d . U . . .
C78 C -0.0892(8) 0.5984(6) 0.3311(4) 0.029(3) Uani 1 1 d . U . . .
C77 C -0.0220(8) 0.6131(6) 0.3064(4) 0.034(3) Uani 1 1 d . U . . .
C79 C -0.1712(7) 0.5996(6) 0.3160(4) 0.032(3) Uani 1 1 d . U . . .
H79 H -0.1820 0.6054 0.2899 0.038 Uiso 1 1 calc R U . . .
C81 C 0.2464(11) 0.5298(11) 0.4129(6) 0.132(9) Uani 1 1 d . U . . .
H81A H 0.2424 0.5449 0.4379 0.159 Uiso 1 1 calc R U . . .
H81B H 0.2876 0.5580 0.3984 0.159 Uiso 1 1 calc R U . . .
C80 C 0.1455(9) 0.6063(10) 0.3807(4) 0.053(4) Uani 1 1 d . U . . .
C83 C -0.0334(8) 0.6197(7) 0.2636(4) 0.036(3) Uani 1 1 d . U . . .
C82 C 0.2710(13) 0.4547(11) 0.4172(6) 0.158(10) Uani 1 1 d . U . . .
H82A H 0.2790 0.4406 0.3924 0.237 Uiso 1 1 calc R U . . .
H82B H 0.2291 0.4265 0.4305 0.237 Uiso 1 1 calc R U . . .
H82C H 0.3209 0.4486 0.4315 0.237 Uiso 1 1 calc R U . . .
C84 C 0.0044(8) 0.6826(8) 0.2039(4) 0.065(5) Uani 1 1 d . U . . .
H84A H -0.0040 0.6382 0.1945 0.078 Uiso 1 1 calc R U . . .
H84B H -0.0408 0.7132 0.1954 0.078 Uiso 1 1 calc R U . . .
C85 C 0.0804(8) 0.7137(8) 0.1893(4) 0.076(5) Uani 1 1 d . U . . .
H85A H 0.0781 0.7225 0.1619 0.114 Uiso 1 1 calc R U . . .
H85B H 0.1245 0.6823 0.1970 0.114 Uiso 1 1 calc R U . . .
H85C H 0.0889 0.7570 0.1993 0.114 Uiso 1 1 calc R U . . .
C87 C 0.1723(8) 0.5831(7) 0.2843(4) 0.038(3) Uani 1 1 d . U . . .
H87 H 0.1550 0.5368 0.2889 0.046 Uiso 1 1 calc R U . . .
C86 C 0.1295(7) 0.6353(6) 0.2994(3) 0.028(3) Uani 1 1 d . U . . .
C89 C 0.2636(8) 0.6683(7) 0.2568(3) 0.031(3) Uani 1 1 d . U . . .
C88 C 0.2410(8) 0.6009(6) 0.2625(3) 0.036(3) Uani 1 1 d . U . . .
H88 H 0.2706 0.5671 0.2520 0.043 Uiso 1 1 calc R U . . .
C90 C 0.2238(8) 0.7230(6) 0.2712(4) 0.038(4) Uani 1 1 d . U . . .
H90 H 0.2420 0.7690 0.2669 0.046 Uiso 1 1 calc R U . . .
C91 C 0.1566(8) 0.7033(7) 0.2919(4) 0.043(4) Uani 1 1 d . U . . .
H91 H 0.1268 0.7378 0.3018 0.052 Uiso 1 1 calc R U . . .
C92 C -0.3540(8) 0.5913(6) 0.3629(4) 0.027(3) Uani 1 1 d . U . . .
C93 C -0.4431(8) 0.6027(7) 0.3548(4) 0.038(3) Uani 1 1 d . U . . .
C94 C -0.4776(8) 0.5974(7) 0.3179(4) 0.045(4) Uani 1 1 d . U . . .
C95 C -0.5607(8) 0.6072(9) 0.3121(4) 0.076(6) Uani 1 1 d . U . . .
H95 H -0.5845 0.6011 0.2888 0.092 Uiso 1 1 calc R U . . .
C96 C -0.6082(9) 0.6267(10) 0.3423(5) 0.093(7) Uani 1 1 d . U . . .
H96 H -0.6627 0.6387 0.3381 0.111 Uiso 1 1 calc R U . . .
C97 C -0.5734(9) 0.6279(10) 0.3790(5) 0.098(7) Uani 1 1 d . U . . .
H97 H -0.6061 0.6371 0.3992 0.117 Uiso 1 1 calc R U . . .
C98 C -0.4943(8) 0.6159(8) 0.3846(4) 0.064(5) Uani 1 1 d . U . . .
H98 H -0.4726 0.6163 0.4090 0.077 Uiso 1 1 calc R U . . .
C99 C 0.1530(8) 1.0747(7) 0.1522(4) 0.055(4) Uani 1 1 d . U . . .
H99A H 0.1046 1.0491 0.1476 0.082 Uiso 1 1 calc R U . . .
H99B H 0.1612 1.0728 0.1792 0.082 Uiso 1 1 calc R U . . .
H99C H 0.1990 1.0543 0.1410 0.082 Uiso 1 1 calc R U . . .
C100 C 0.1435(8) 1.1509(7) 0.1342(4) 0.041(3) Uani 1 1 d . U . . .
C101 C 0.1061(9) 1.1679(8) 0.0994(4) 0.054(4) Uani 1 1 d . U . . .
C102 C 0.1246(9) 1.2874(8) 0.1051(4) 0.058(4) Uani 1 1 d . U . . .
C104 C 0.1598(8) 1.2642(7) 0.1410(4) 0.044(4) Uani 1 1 d . U . . .
C103 C 0.291(3) 0.8390(19) 0.3739(8) 0.41(4) Uani 1 1 d . U . . .
H10D H 0.2657 0.8672 0.3897 0.494 Uiso 1 1 calc R U . . .
H10E H 0.3151 0.7971 0.3844 0.494 Uiso 1 1 calc R U . . .
C105 C 0.1872(8) 1.3119(7) 0.1673(4) 0.049(4) Uani 1 1 d . U . . .
H105 H 0.1819 1.3600 0.1607 0.058 Uiso 1 1 calc R U . . .
C106 C 0.0754(11) 1.1097(8) 0.0778(4) 0.052(4) Uani 1 1 d . U . . .
C107 C 0.1050(10) 1.0484(9) 0.0261(5) 0.078(5) Uani 1 1 d . U . . .
H10F H 0.1485 1.0143 0.0263 0.094 Uiso 1 1 calc R U . . .
H10G H 0.0562 1.0239 0.0358 0.094 Uiso 1 1 calc R U . . .
C108 C 0.0913(14) 1.0800(10) -0.0118(5) 0.149(10) Uani 1 1 d . U . . .
H10H H 0.0885 1.0446 -0.0284 0.223 Uiso 1 1 calc R U . . .
H10I H 0.1352 1.1115 -0.0197 0.223 Uiso 1 1 calc R U . . .
H10J H 0.0409 1.1054 -0.0130 0.223 Uiso 1 1 calc R U . . .
C111 C 0.0641(10) 1.2572(9) 0.0455(5) 0.064(5) Uani 1 1 d . U . . .
C112 C -0.0159(10) 1.2411(8) 0.0366(5) 0.079(5) Uani 1 1 d . U . . .
H112 H -0.0498 1.2188 0.0556 0.095 Uiso 1 1 calc R U . . .
C113 C -0.0459(11) 1.2587(10) -0.0012(6) 0.092(6) Uani 1 1 d . U . . .
H113 H -0.0995 1.2483 -0.0068 0.110 Uiso 1 1 calc R U . . .
C114 C 0.0006(15) 1.2893(13) -0.0281(6) 0.109(7) Uani 1 1 d . U . . .
C115 C 0.0774(12) 1.3012(11) -0.0210(5) 0.107(7) Uani 1 1 d . U . . .
H115 H 0.1107 1.3201 -0.0411 0.129 Uiso 1 1 calc R U . . .
C116 C 0.1116(11) 1.2867(9) 0.0161(5) 0.088(6) Uani 1 1 d . U . . .
H116 H 0.1659 1.2972 0.0203 0.105 Uiso 1 1 calc R U . . .
C117 C 0.2898(8) 1.2886(8) 0.2532(4) 0.040(3) Uani 1 1 d . U . . .
C118 C 0.3244(8) 1.3251(8) 0.2824(4) 0.046(4) Uani 1 1 d . U . . .
C119 C 0.3734(8) 1.2890(8) 0.3100(4) 0.059(4) Uani 1 1 d . U . . .
H119 H 0.3814 1.2414 0.3097 0.070 Uiso 1 1 calc R U . . .
C120 C 0.4120(10) 1.3213(9) 0.3388(5) 0.076(5) Uani 1 1 d . U . . .
H120 H 0.4443 1.2956 0.3573 0.091 Uiso 1 1 calc R U . . .
C121 C 0.4006(10) 1.3922(10) 0.3386(5) 0.087(6) Uani 1 1 d . U . . .
H121 H 0.4276 1.4157 0.3562 0.104 Uiso 1 1 calc R U . . .
C122 C 0.3491(10) 1.4275(9) 0.3123(5) 0.073(5) Uani 1 1 d . U . . .
H122 H 0.3387 1.4746 0.3135 0.087 Uiso 1 1 calc R U . . .
C123 C 0.3112(9) 1.3951(9) 0.2834(5) 0.058(4) Uani 1 1 d . U . . .
C124 C 0.0620(8) 1.1976(7) 0.2497(4) 0.061(4) Uani 1 1 d . U . . .
H12C H 0.0717 1.2124 0.2230 0.092 Uiso 1 1 calc R U . . .
H12D H 0.0845 1.2313 0.2645 0.092 Uiso 1 1 calc R U . . .
H12E H 0.0044 1.1936 0.2542 0.092 Uiso 1 1 calc R U . . .
C125 C 0.1008(8) 1.1294(7) 0.2611(4) 0.035(3) Uani 1 1 d . U . . .
C126 C 0.0675(8) 1.0761(7) 0.2895(4) 0.043(3) Uani 1 1 d . U . . .
C127 C 0.1070(8) 1.0123(7) 0.2977(4) 0.032(3) Uani 1 1 d . U . . .
C128 C 0.1793(8) 1.0031(7) 0.2801(4) 0.036(3) Uani 1 1 d . U . . .
C129 C 0.2089(8) 1.0547(7) 0.2527(4) 0.032(3) Uani 1 1 d . U . . .
C130 C 0.2851(8) 1.0467(7) 0.2349(4) 0.041(3) Uani 1 1 d . U . . .
H130 H 0.3149 1.0055 0.2401 0.049 Uiso 1 1 calc R U . . .
C131 C 0.2220(8) 0.9336(7) 0.2887(4) 0.039(4) Uani 1 1 d . U . . .
C132 C 0.2936(13) 0.8589(10) 0.3360(5) 0.135(9) Uani 1 1 d . U . . .
H132 H 0.3184 0.8325 0.3191 0.163 Uiso 1 1 calc R U . . .
C133 C -0.0174(10) 1.0877(8) 0.3046(5) 0.059(4) Uani 1 1 d . U . . .
C134 C -0.0967(10) 1.0875(9) 0.3608(5) 0.083(6) Uani 1 1 d . U . . .
H13D H -0.1226 1.1324 0.3532 0.099 Uiso 1 1 calc R U . . .
H13E H -0.1312 1.0515 0.3526 0.099 Uiso 1 1 calc R U . . .
C135 C -0.0886(11) 1.0757(9) 0.4019(5) 0.099(6) Uani 1 1 d . U . . .
H13F H -0.0691 1.0290 0.4097 0.149 Uiso 1 1 calc R U . . .
H13G H -0.1406 1.0814 0.4135 0.149 Uiso 1 1 calc R U . . .
H13H H -0.0506 1.1086 0.4099 0.149 Uiso 1 1 calc R U . . .
C136 C 0.0724(8) 0.9553(7) 0.3267(4) 0.037(3) Uani 1 1 d . U . . .
C137 C 0.0385(7) 0.8993(7) 0.3134(4) 0.041(4) Uani 1 1 d . U . . .
H137 H 0.0315 0.8987 0.2873 0.049 Uiso 1 1 calc R U . . .
C138 C 0.0151(7) 0.8441(7) 0.3390(4) 0.042(4) Uani 1 1 d . U . . .
H138 H -0.0073 0.8051 0.3301 0.050 Uiso 1 1 calc R U . . .
C139 C 0.0234(8) 0.8446(7) 0.3760(4) 0.040(3) Uani 1 1 d . U . . .
C140 C 0.0563(9) 0.8994(7) 0.3909(4) 0.056(4) Uani 1 1 d . U . . .
H140 H 0.0612 0.8989 0.4172 0.067 Uiso 1 1 calc R U . . .
C141 C 0.0820(8) 0.9552(7) 0.3660(4) 0.045(4) Uani 1 1 d . U . . .
H141 H 0.1060 0.9933 0.3752 0.054 Uiso 1 1 calc R U . . .
C142 C 0.4052(9) 1.1649(8) 0.1779(4) 0.050(4) Uani 1 1 d . U . . .
C143 C 0.4915(9) 1.1744(7) 0.1675(4) 0.045(4) Uani 1 1 d . U . . .
C144 C 0.5183(9) 1.2417(8) 0.1538(4) 0.063(4) Uani 1 1 d . U . . .
H144 H 0.4803 1.2777 0.1497 0.075 Uiso 1 1 calc R U . . .
C145 C 0.5996(10) 1.2567(8) 0.1460(4) 0.070(5) Uani 1 1 d . U . . .
H145 H 0.6164 1.3019 0.1369 0.084 Uiso 1 1 calc R U . . .
C146 C 0.6557(10) 1.2020(10) 0.1521(5) 0.081(6) Uani 1 1 d . U . . .
H146 H 0.7110 1.2112 0.1487 0.097 Uiso 1 1 calc R U . . .
C147 C 0.6311(9) 1.1380(9) 0.1627(4) 0.074(5) Uani 1 1 d . U . . .
H147 H 0.6696 1.1024 0.1641 0.089 Uiso 1 1 calc R U . . .
C148 C 0.5522(10) 1.1202(9) 0.1716(5) 0.070(5) Uani 1 1 d . U . . .
C149 C 0.3067(8) 0.8288(8) 0.0444(4) 0.048(4) Uani 1 1 d . U . . .
C150 C 0.3123(8) 0.9009(8) 0.0254(4) 0.052(4) Uani 1 1 d . U . . .
H150 H 0.3160 0.9115 -0.0011 0.062 Uiso 1 1 calc R U . . .
C151 C 0.3140(9) 0.7726(8) 0.0233(4) 0.058(4) Uani 1 1 d . U . . .
C152 C 0.3032(10) 0.7069(9) 0.0442(5) 0.066(4) Uani 1 1 d . U . . .
C153 C 0.2894(8) 0.6976(8) 0.0837(5) 0.052(4) Uani 1 1 d . U . . .
C154 C 0.2884(8) 0.7576(8) 0.1024(4) 0.046(4) Uani 1 1 d . U . . .
C155 C 0.2790(8) 0.7504(6) 0.1443(4) 0.054(4) Uani 1 1 d . U . . .
H15C H 0.2330 0.7773 0.1506 0.081 Uiso 1 1 calc R U . . .
H15D H 0.3273 0.7670 0.1555 0.081 Uiso 1 1 calc R U . . .
H15E H 0.2706 0.7021 0.1541 0.081 Uiso 1 1 calc R U . . .
C156 C 0.3347(14) 0.7822(9) -0.0168(5) 0.078(5) Uani 1 1 d . U . . .
C157 C 0.4405(13) 0.8237(10) -0.0622(5) 0.119(8) Uani 1 1 d . U . . .
H15F H 0.4009 0.8122 -0.0808 0.143 Uiso 1 1 calc R U . . .
H15G H 0.4887 0.7954 -0.0643 0.143 Uiso 1 1 calc R U . . .
C158 C 0.4620(10) 0.8997(11) -0.0699(5) 0.111(7) Uani 1 1 d . U . . .
H15H H 0.4745 0.9119 -0.0966 0.167 Uiso 1 1 calc R U . . .
H15I H 0.5085 0.9087 -0.0549 0.167 Uiso 1 1 calc R U . . .
H15J H 0.4168 0.9272 -0.0633 0.167 Uiso 1 1 calc R U . . .
C159 C 0.2898(11) 0.6265(9) 0.1055(5) 0.059(4) Uani 1 1 d . U . . .
C160 C 0.2100(15) 0.5441(13) 0.1381(8) 0.147(11) Uani 1 1 d . U . . .
H160 H 0.2062 0.5061 0.1245 0.176 Uiso 1 1 calc R U . . .
C161 C 0.208(2) 0.5346(11) 0.1728(8) 0.25(2) Uani 1 1 d . U . . .
H161 H 0.2073 0.5273 0.1994 0.304 Uiso 1 1 calc R U . . .
C162 C 0.3076(12) 0.6399(9) 0.0251(5) 0.078(5) Uani 1 1 d . U . . .
C163 C 0.3815(12) 0.6237(9) 0.0087(5) 0.093(6) Uani 1 1 d . U . . .
H163 H 0.4263 0.6535 0.0073 0.111 Uiso 1 1 calc R U . . .
C164 C 0.3834(14) 0.5590(11) -0.0055(5) 0.106(7) Uani 1 1 d . U . . .
H164 H 0.4313 0.5447 -0.0161 0.127 Uiso 1 1 calc R U . . .
C165 C 0.3193(17) 0.5186(11) -0.0041(6) 0.100(7) Uani 1 1 d . U . . .
C166 C 0.2517(14) 0.5342(10) 0.0106(6) 0.112(7) Uani 1 1 d . U . . .
H166 H 0.2074 0.5042 0.0106 0.135 Uiso 1 1 calc R U . . .
C167 C 0.2441(12) 0.5981(9) 0.0272(5) 0.087(6) Uani 1 1 d . U . . .
H167 H 0.1961 0.6094 0.0389 0.105 Uiso 1 1 calc R U . . .
C168 C 0.3147(7) 1.0549(7) 0.0650(4) 0.033(3) Uani 1 1 d . U . . .
C169 C 0.3226(7) 1.1319(7) 0.0530(4) 0.040(3) Uani 1 1 d . U . . .
C170 C 0.3232(7) 1.1723(7) 0.0841(4) 0.045(4) Uani 1 1 d . U . . .
H170 H 0.3175 1.1502 0.1091 0.054 Uiso 1 1 calc R U . . .
C171 C 0.3326(9) 1.2455(8) 0.0770(5) 0.074(5) Uani 1 1 d . U . . .
H171 H 0.3322 1.2725 0.0969 0.089 Uiso 1 1 calc R U . . .
C172 C 0.3425(10) 1.2767(9) 0.0387(5) 0.078(5) Uani 1 1 d . U . . .
H172 H 0.3497 1.3249 0.0338 0.093 Uiso 1 1 calc R U . . .
C173 C 0.3420(10) 1.2393(8) 0.0087(5) 0.077(5) Uani 1 1 d . U . . .
H173 H 0.3470 1.2624 -0.0161 0.093 Uiso 1 1 calc R U . . .
C174 C 0.3340(9) 1.1653(8) 0.0148(5) 0.055(4) Uani 1 1 d . U . . .
C175 C 0.4952(8) 0.9214(7) 0.0724(3) 0.047(4) Uani 1 1 d . U . . .
H17A H 0.4687 0.8829 0.0629 0.070 Uiso 1 1 calc R U . . .
H17B H 0.5510 0.9236 0.0642 0.070 Uiso 1 1 calc R U . . .
H17C H 0.4681 0.9641 0.0626 0.070 Uiso 1 1 calc R U . . .
C176 C 0.4917(8) 0.9115(7) 0.1142(4) 0.037(3) Uani 1 1 d . U . . .
C177 C 0.5618(8) 0.8974(6) 0.1379(4) 0.039(3) Uani 1 1 d . U . . .
C178 C 0.5570(8) 0.8814(6) 0.1770(4) 0.033(3) Uani 1 1 d . U . . .
C179 C 0.4784(8) 0.8869(6) 0.1937(4) 0.033(3) Uani 1 1 d . U . . .
C180 C 0.4102(8) 0.9001(6) 0.1696(4) 0.030(3) Uani 1 1 d . U . . .
C181 C 0.6454(10) 0.8935(11) 0.1197(4) 0.058(4) Uani 1 1 d . U . . .
C182 C 0.7481(11) 0.9726(10) 0.0868(6) 0.131(8) Uani 1 1 d . U . . .
H18A H 0.7892 0.9427 0.1003 0.157 Uiso 1 1 calc R U . . .
H18B H 0.7433 0.9601 0.0612 0.157 Uiso 1 1 calc R U . . .
C183 C 0.7749(12) 1.0459(11) 0.0843(6) 0.153(10) Uani 1 1 d . U . . .
H18C H 0.8232 1.0525 0.0689 0.229 Uiso 1 1 calc R U . . .
H18D H 0.7863 1.0568 0.1095 0.229 Uiso 1 1 calc R U . . .
H18E H 0.7325 1.0761 0.0729 0.229 Uiso 1 1 calc R U . . .
C184 C 0.4682(8) 0.8788(8) 0.2369(4) 0.035(3) Uani 1 1 d . U . . .
C185 C 0.4123(10) 0.4249(8) 0.0982(5) 0.095(6) Uani 1 1 d . U . . .
H18F H 0.4470 0.3897 0.0901 0.143 Uiso 1 1 calc R U . . .
H18G H 0.4363 0.4701 0.0909 0.143 Uiso 1 1 calc R U . . .
H18H H 0.3600 0.4232 0.0862 0.143 Uiso 1 1 calc R U . . .
C186 C 0.6285(7) 0.8655(7) 0.2000(3) 0.029(3) Uani 1 1 d . U . . .
C187 C 0.6730(7) 0.9172(7) 0.2152(3) 0.034(3) Uani 1 1 d . U . . .
H187 H 0.6572 0.9638 0.2102 0.040 Uiso 1 1 calc R U . . .
C188 C 0.7423(8) 0.8982(7) 0.2381(4) 0.040(4) Uani 1 1 d . U . . .
H188 H 0.7714 0.9315 0.2493 0.048 Uiso 1 1 calc R U . . .
C189 C 0.7653(8) 0.8299(7) 0.2434(4) 0.034(3) Uani 1 1 d . U . . .
C190 C 0.7235(8) 0.7785(7) 0.2289(4) 0.040(4) Uani 1 1 d . U . . .
H190 H 0.7404 0.7321 0.2334 0.048 Uiso 1 1 calc R U . . .
C191 C 0.6554(7) 0.7979(7) 0.2075(4) 0.041(4) Uani 1 1 d . U . . .
H191 H 0.6261 0.7632 0.1976 0.049 Uiso 1 1 calc R U . . .
C192 C 0.1456(8) 0.9076(6) 0.1374(4) 0.033(3) Uani 1 1 d . U . . .
C193 C 0.0561(8) 0.8978(7) 0.1454(4) 0.037(3) Uani 1 1 d . U . . .
C194 C 0.0230(8) 0.9015(7) 0.1820(4) 0.042(4) Uani 1 1 d . U . . .
C195 C -0.0600(8) 0.8915(8) 0.1869(4) 0.069(5) Uani 1 1 d . U . . .
H195 H -0.0837 0.8965 0.2104 0.083 Uiso 1 1 calc R U . . .
C196 C -0.1073(9) 0.8744(10) 0.1577(5) 0.095(7) Uani 1 1 d . U . . .
H196 H -0.1622 0.8648 0.1621 0.114 Uiso 1 1 calc R U . . .
C197 C -0.0755(9) 0.8709(10) 0.1214(5) 0.093(7) Uani 1 1 d . U . . .
H197 H -0.1084 0.8607 0.1015 0.112 Uiso 1 1 calc R U . . .
C198 C 0.0050(8) 0.8828(8) 0.1165(4) 0.066(5) Uani 1 1 d . U . . .
H198 H 0.0272 0.8808 0.0924 0.079 Uiso 1 1 calc R U . . .
C201 C 0.792(3) 0.6613(19) 0.1215(8) 0.44(4) Uani 1 1 d . U . . .
H20A H 0.7696 0.6311 0.1058 0.529 Uiso 1 1 calc R U . . .
H20B H 0.8142 0.7037 0.1108 0.529 Uiso 1 1 calc R U . . .
C202 C 0.0973(9) 1.2361(8) 0.0842(4) 0.057(4) Uani 1 1 d . U . . .
C203 C 0.0291(13) 1.4556(10) 0.0646(6) 0.133(8) Uani 1 1 d . U . . .
H20C H 0.0717 1.4726 0.0467 0.160 Uiso 1 1 calc R U . . .
H20D H 0.0291 1.4838 0.0854 0.160 Uiso 1 1 calc R U . . .
C204 C -0.0511(17) 1.4595(13) 0.0454(8) 0.246(17) Uani 1 1 d . U . . .
H20E H -0.0580 1.5050 0.0310 0.370 Uiso 1 1 calc R U . . .
H20F H -0.0934 1.4512 0.0642 0.370 Uiso 1 1 calc R U . . .
H20G H -0.0539 1.4246 0.0284 0.370 Uiso 1 1 calc R U . . .
C205 C 0.1166(12) 1.3649(10) 0.0908(5) 0.065(5) Uani 1 1 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
Ni1 N9 1.974(10) . ?
Ni1 N13 1.965(10) . ?
Ni1 O17 2.047(8) . ?
Ni1 O25 2.077(8) . ?
Ni1 N5 2.160(10) . ?
Ni1 N12 2.191(10) . ?
C1 N1 1.316(14) . ?
C1 C2 1.372(17) . ?
C1 C6 1.501(16) . ?
O1 C26 1.307(16) . ?
N1 C5 1.358(14) . ?
N1 Ni4 2.199(11) . ?
Ni2 N21 1.979(10) . ?
Ni2 N17 1.967(10) . ?
Ni2 O33 2.066(8) . ?
Ni2 O42 2.077(9) . ?
Ni2 N20 2.166(10) . ?
Ni2 N15 2.197(11) . ?
C2 C3 1.384(18) . ?
C2 C11 1.513(19) . ?
O2 C20 1.281(14) . ?
O2 Ni4 2.049(8) . ?
N2 C7 1.274(14) . ?
N2 N3 1.377(13) . ?
N2 Ni4 1.946(10) . ?
Ni4 N6 1.949(10) . ?
Ni4 O9 2.059(9) . ?
Ni4 C27 2.177(12) . ?
C4 C3 1.386(18) . ?
C4 C5 1.416(17) . ?
C4 C8 1.52(2) . ?
N4 O8 1.14(3) . ?
N4 O7 1.26(2) . ?
N4 C17 1.47(3) . ?
O4 C8 1.234(18) . ?
N5 C47 1.334(15) . ?
N5 C51 1.366(15) . ?
C5 C7 1.459(17) . ?
O5 C11 1.314(16) . ?
O5 C12 1.494(15) . ?
N6 C39 1.334(14) . ?
N6 N7 1.369(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O6 C11 1.198(16) . ?
N7 C40 1.365(15) . ?
C7 H7 0.9300 . ?
N8 O16 1.201(14) . ?
N8 O15 1.239(14) . ?
N8 C02Z 1.464(17) . ?
C8 O3 1.293(18) . ?
N9 C52 1.313(15) . ?
N9 N10 1.368(13) . ?
O9 C40 1.267(14) . ?
C9 O3 1.447(17) . ?
C9 C10 1.43(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O00L C83 1.297(14) . ?
O00L C84 1.481(14) . ?
N10 C66 1.359(15) . ?
O10 C42 1.383(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N11 O23 1.18(3) . ?
N11 O24 1.25(3) . ?
N11 C63 1.57(3) . ?
O11 C34 1.183(16) . ?
O12 C34 1.358(16) . ?
O12 C35 1.472(15) . ?
N12 C74 1.335(14) . ?
N12 C78 1.365(14) . ?
C12 C13 1.416(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O13 C37 1.209(14) . ?
N13 C79 1.306(13) . ?
N13 N14 1.353(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O14 C37 1.312(14) . ?
O14 C38 1.469(16) . ?
N14 C92 1.359(14) . ?
C14 C19 1.37(2) . ?
C14 C3 1.418(19) . ?
C14 C15 1.43(2) . ?
N15 C100 1.312(15) . ?
N15 C104 1.340(15) . ?
C15 C16 1.48(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N16 O32 1.260(13) . ?
N16 O31 1.273(13) . ?
N16 C89 1.493(16) . ?
C16 C17 1.34(2) . ?
C16 H16 0.9300 . ?
O18 C68 1.355(17) . ?
N18 N17 1.364(13) . ?
N18 C117 1.358(15) . ?
C18 C17 1.35(2) . ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
O17 C66 1.230(14) . ?
N17 C105 1.265(14) . ?
N19 O39 1.15(2) . ?
N19 O38 1.25(2) . ?
N19 C114 1.54(3) . ?
O19 C54 1.303(17) . ?
O19 C55 1.38(2) . ?
C19 H19 0.9300 . ?
O20 C54 1.206(17) . ?
N20 C129 1.360(14) . ?
N20 C125 1.379(14) . ?
C20 N3 1.328(15) . ?
C20 C21 1.500(18) . ?
C21 C26 1.392(18) . ?
C21 C22 1.370(16) . ?
N21 C130 1.304(14) . ?
N21 N22 1.382(13) . ?
O21 C57 1.21(2) . ?
C23 C24 1.39(2) . ?
C23 C22 1.459(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N23 O48 1.199(13) . ?
N23 O49 1.230(14) . ?
N23 C139 1.513(17) . ?
C22 H22 0.9300 . ?
O22 C57 1.30(2) . ?
O22 C58 1.466(18) . ?
N22 C142 1.363(15) . ?
N24 C149 1.365(15) . ?
N24 C154 1.350(15) . ?
N24 Ni3 2.151(10) . ?
C24 C25 1.35(2) . ?
C24 H24 0.9300 . ?
O25 C92 1.243(13) . ?
N25 C150 1.314(15) . ?
N25 N26 1.347(13) . ?
N25 Ni3 1.974(10) . ?
C25 C26 1.405(19) . ?
C25 H25 0.9300 . ?
O26 C94 1.377(14) . ?
N26 C168 1.381(15) . ?
C27 C32 1.356(15) . ?
C27 C28 1.375(15) . ?
N27 O55 1.21(3) . ?
N27 O56 1.27(2) . ?
N27 C165 1.48(2) . ?
O27 C80 1.351(18) . ?
O27 C81 1.452(18) . ?
O28 C80 1.159(17) . ?
N28 C176 1.335(14) . ?
N28 C180 1.389(14) . ?
N28 Ni3 2.196(10) . ?
C28 C29 1.421(16) . ?
C28 C39 1.436(16) . ?
C29 C30 1.332(16) . ?
C29 C37 1.523(17) . ?
O29 C83 1.201(14) . ?
N29 N02L 1.285(12) . ?
N29 N30 1.370(12) . ?
N29 Ni3 1.963(10) . ?
N02L C180 1.468(14) . ?
C02Z C059 1.338(17) . ?
C02Z C06F 1.386(17) . ?
C31 C30 1.383(16) . ?
C31 C32 1.434(16) . ?
C31 C34 1.499(18) . ?
N31 O62 1.208(13) . ?
N31 O63 1.275(13) . ?
N31 C189 1.458(16) . ?
C30 C03V 1.509(17) . ?
O30 C168 1.221(13) . ?
O30 Ni3 2.037(8) . ?
N30 C192 1.354(14) . ?
C32 C33 1.480(15) . ?
O33 C117 1.283(13) . ?
C33 H33A 0.9601 . ?
C33 H33B 0.9601 . ?
C33 H33C 0.9601 . ?
O34 C106 1.203(16) . ?
O35 C106 1.301(16) . ?
O35 C107 1.457(15) . ?
C35 C185 1.498(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
O37 C205 1.311(18) . ?
O37 C203 1.464(18) . ?
C36 C06O 1.479(16) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C201 1.46(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
Ni3 O57 2.083(8) . ?
C03R C03V 1.366(16) . ?
C03R C059 1.374(16) . ?
C03R H03R 0.9300 . ?
C03V C05K 1.390(17) . ?
C40 C41 1.473(17) . ?
O40 C123 1.319(16) . ?
C42 C43 1.369(19) . ?
C42 C41 1.426(18) . ?
O42 C142 1.270(14) . ?
C41 C46 1.435(17) . ?
O41 C194 1.362(14) . ?
O43 C148 1.376(17) . ?
C43 C44 1.327(19) . ?
C43 H43 0.9300 . ?
O45 C131 1.184(14) . ?
C45 C46 1.339(17) . ?
C45 C44 1.416(19) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
O44 C131 1.334(15) . ?
O44 C132 1.459(17) . ?
C46 H46 0.9300 . ?
O46 C133 1.315(17) . ?
O46 C134 1.470(15) . ?
C47 C48 1.398(17) . ?
C47 C53 1.498(16) . ?
O47 C133 1.195(17) . ?
C48 C49 1.383(18) . ?
C48 C54 1.48(2) . ?
C49 C50 1.420(19) . ?
C49 C60 1.54(2) . ?
C50 C51 1.388(17) . ?
C50 C57 1.52(2) . ?
O50 C174 1.331(16) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O53 C159 1.298(17) . ?
O53 C160 1.38(2) . ?
C52 C51 1.458(18) . ?
C52 H52 0.9300 . ?
O52 C156 1.199(19) . ?
O51 C156 1.29(2) . ?
O51 C157 1.471(18) . ?
O54 C159 1.203(16) . ?
C56 C55 1.23(3) . ?
C56 H56A 0.9300 . ?
C56 H56B 0.9300 . ?
C55 H55 0.9300 . ?
C58 C59 1.47(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
O58 C184 1.218(14) . ?
O57 C192 1.263(13) . ?
C059 H059 0.9300 . ?
O59 C184 1.273(14) . ?
O59 C06O 1.460(15) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C05K C06F 1.330(16) . ?
C05K H05K 0.9300 . ?
C61 C60 1.34(2) . ?
C61 C62 1.42(2) . ?
C61 H61 0.9300 . ?
O61 C181 1.357(18) . ?
O61 C182 1.480(18) . ?
C60 C65 1.41(2) . ?
O60 C181 1.157(17) . ?
C64 C63 1.36(3) . ?
C64 C65 1.44(2) . ?
C64 H64 0.9300 . ?
C63 C62 1.26(3) . ?
C62 H62 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.499(17) . ?
O66 C205 1.215(18) . ?
C67 C68 1.388(18) . ?
C67 C72 1.382(17) . ?
C68 C69 1.401(19) . ?
C69 C70 1.40(2) . ?
C69 H69 0.9300 . ?
C06F H06F 0.9300 . ?
C06O H06A 0.9700 . ?
C06O H06B 0.9700 . ?
C70 C71 1.348(19) . ?
C70 H70 0.9300 . ?
C71 C72 1.406(17) . ?
C71 H71 0.9300 . ?
C73 C74 1.468(16) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C72 H72 0.9300 . ?
C75 C76 1.389(16) . ?
C75 C74 1.399(16) . ?
C75 C80 1.535(19) . ?
C76 C77 1.418(16) . ?
C76 C86 1.474(15) . ?
C78 C77 1.412(15) . ?
C78 C79 1.446(15) . ?
C77 C83 1.509(17) . ?
C79 H79 0.9300 . ?
C81 C82 1.49(2) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 C85 1.450(15) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C87 C86 1.393(15) . ?
C87 C88 1.382(15) . ?
C87 H87 0.9300 . ?
C86 C91 1.377(15) . ?
C89 C88 1.343(15) . ?
C89 C90 1.394(15) . ?
C88 H88 0.9300 . ?
C90 C91 1.351(15) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C93 1.502(16) . ?
C93 C94 1.436(17) . ?
C93 C98 1.398(16) . ?
C94 C95 1.389(17) . ?
C95 C96 1.411(19) . ?
C95 H95 0.9300 . ?
C96 C97 1.418(19) . ?
C96 H96 0.9300 . ?
C97 C98 1.329(17) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 C100 1.528(16) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.373(17) . ?
C101 C202 1.361(18) . ?
C101 C106 1.525(19) . ?
C102 C202 1.387(18) . ?
C102 C104 1.409(17) . ?
C102 C205 1.52(2) . ?
C104 C105 1.466(17) . ?
C103 C132 1.34(3) . ?
C103 H10D 0.9300 . ?
C103 H10E 0.9300 . ?
C105 H105 0.9300 . ?
C107 C108 1.41(2) . ?
C107 H10F 0.9700 . ?
C107 H10G 0.9700 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C111 C116 1.360(19) . ?
C111 C112 1.394(19) . ?
C111 C202 1.475(19) . ?
C112 C113 1.42(2) . ?
C112 H112 0.9300 . ?
C113 C114 1.30(2) . ?
C113 H113 0.9300 . ?
C114 C115 1.31(2) . ?
C115 C116 1.42(2) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 C118 1.440(17) . ?
C118 C123 1.374(18) . ?
C118 C119 1.379(17) . ?
C119 C120 1.410(18) . ?
C119 H119 0.9300 . ?
C120 C121 1.38(2) . ?
C120 H120 0.9300 . ?
C121 C122 1.37(2) . ?
C121 H121 0.9300 . ?
C122 C123 1.412(19) . ?
C122 H122 0.9300 . ?
C124 C125 1.468(15) . ?
C124 H12C 0.9600 . ?
C124 H12D 0.9600 . ?
C124 H12E 0.9600 . ?
C125 C126 1.443(16) . ?
C126 C127 1.386(16) . ?
C126 C133 1.519(19) . ?
C127 C128 1.363(16) . ?
C127 C136 1.509(17) . ?
C128 C129 1.379(16) . ?
C128 C131 1.507(17) . ?
C129 C130 1.419(16) . ?
C130 H130 0.9300 . ?
C132 H132 0.9300 . ?
C134 C135 1.444(19) . ?
C134 H13D 0.9700 . ?
C134 H13E 0.9700 . ?
C135 H13F 0.9600 . ?
C135 H13G 0.9600 . ?
C135 H13H 0.9600 . ?
C136 C137 1.353(16) . ?
C136 C141 1.398(16) . ?
C137 C138 1.356(15) . ?
C137 H137 0.9300 . ?
C138 C139 1.314(16) . ?
C138 H138 0.9300 . ?
C139 C140 1.357(17) . ?
C140 C141 1.361(16) . ?
C140 H140 0.9300 . ?
C141 H141 0.9300 . ?
C142 C143 1.470(17) . ?
C143 C144 1.394(17) . ?
C143 C148 1.437(18) . ?
C144 C145 1.387(18) . ?
C144 H144 0.9300 . ?
C145 C146 1.395(19) . ?
C145 H145 0.9300 . ?
C146 C147 1.304(19) . ?
C146 H146 0.9300 . ?
C147 C148 1.367(19) . ?
C147 H147 0.9300 . ?
C149 C151 1.400(17) . ?
C149 C150 1.464(17) . ?
C150 H150 0.9300 . ?
C151 C152 1.390(19) . ?
C151 C156 1.44(2) . ?
C152 C153 1.400(19) . ?
C152 C162 1.54(2) . ?
C153 C154 1.409(17) . ?
C153 C159 1.478(19) . ?
C154 C155 1.473(17) . ?
C155 H15C 0.9600 . ?
C155 H15D 0.9600 . ?
C155 H15E 0.9600 . ?
C157 C158 1.50(2) . ?
C157 H15F 0.9700 . ?
C157 H15G 0.9700 . ?
C158 H15H 0.9600 . ?
C158 H15I 0.9600 . ?
C158 H15J 0.9600 . ?
C160 C161 1.22(3) . ?
C160 H160 0.9300 . ?
C161 H161 0.9300 . ?
C162 C167 1.31(2) . ?
C162 C163 1.40(2) . ?
C163 C164 1.41(2) . ?
C163 H163 0.9300 . ?
C164 C165 1.31(2) . ?
C164 H164 0.9300 . ?
C165 C166 1.28(2) . ?
C166 C167 1.44(2) . ?
C166 H166 0.9300 . ?
C167 H167 0.9300 . ?
C168 C169 1.495(17) . ?
C169 C174 1.427(18) . ?
C169 C170 1.429(17) . ?
C170 C171 1.411(17) . ?
C170 H170 0.9300 . ?
C171 C172 1.411(19) . ?
C171 H171 0.9300 . ?
C172 C173 1.361(19) . ?
C172 H172 0.9300 . ?
C173 C174 1.422(18) . ?
C173 H173 0.9300 . ?
C175 C176 1.463(15) . ?
C175 H17A 0.9600 . ?
C175 H17B 0.9600 . ?
C175 H17C 0.9600 . ?
C176 C177 1.428(16) . ?
C177 C178 1.372(16) . ?
C177 C181 1.521(19) . ?
C178 C179 1.429(16) . ?
C178 C186 1.436(15) . ?
C179 C180 1.410(15) . ?
C179 C184 1.519(17) . ?
C182 C183 1.47(2) . ?
C182 H18A 0.9700 . ?
C182 H18B 0.9700 . ?
C183 H18C 0.9600 . ?
C183 H18D 0.9600 . ?
C183 H18E 0.9600 . ?
C185 H18F 0.9600 . ?
C185 H18G 0.9600 . ?
C185 H18H 0.9600 . ?
C186 C191 1.371(15) . ?
C186 C187 1.401(15) . ?
C187 C188 1.416(15) . ?
C187 H187 0.9300 . ?
C188 C189 1.359(15) . ?
C188 H188 0.9300 . ?
C189 C190 1.361(16) . ?
C190 C191 1.373(15) . ?
C190 H190 0.9300 . ?
C191 H191 0.9300 . ?
C192 C193 1.504(16) . ?
C193 C198 1.382(17) . ?
C193 C194 1.411(17) . ?
C194 C195 1.384(16) . ?
C195 C196 1.369(19) . ?
C195 H195 0.9300 . ?
C196 C197 1.391(19) . ?
C196 H196 0.9300 . ?
C197 C198 1.350(17) . ?
C197 H197 0.9300 . ?
C198 H198 0.9300 . ?
C201 H20A 0.9300 . ?
C201 H20B 0.9300 . ?
C203 C204 1.48(3) . ?
C203 H20C 0.9700 . ?
C203 H20D 0.9700 . ?
C204 H20E 0.9600 . ?
C204 H20F 0.9600 . ?
C204 H20G 0.9600 . ?

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
N9 Ni1 N13 170.9(4) . . ?
N9 Ni1 O17 76.5(4) . . ?
N13 Ni1 O17 96.7(4) . . ?
N9 Ni1 O25 97.2(4) . . ?
N13 Ni1 O25 77.4(4) . . ?
O17 Ni1 O25 96.8(3) . . ?
N9 Ni1 N5 78.9(5) . . ?
N13 Ni1 N5 108.0(4) . . ?
O17 Ni1 N5 155.4(4) . . ?
O25 Ni1 N5 87.9(3) . . ?
N9 Ni1 N12 108.2(4) . . ?
N13 Ni1 N12 77.5(4) . . ?
O17 Ni1 N12 89.8(3) . . ?
O25 Ni1 N12 154.7(4) . . ?
N5 Ni1 N12 96.3(4) . . ?
N1 C1 C2 122.6(14) . . ?
N1 C1 C6 116.0(13) . . ?
C2 C1 C6 121.3(13) . . ?
C1 N1 C5 118.3(12) . . ?
C1 N1 Ni4 132.4(10) . . ?
C5 N1 Ni4 108.8(9) . . ?
N21 Ni2 N17 164.9(5) . . ?
N21 Ni2 O33 95.0(4) . . ?
N17 Ni2 O33 77.8(4) . . ?
N21 Ni2 O42 77.5(4) . . ?
N17 Ni2 O42 89.2(4) . . ?
O33 Ni2 O42 90.5(3) . . ?
N21 Ni2 N20 77.2(4) . . ?
N17 Ni2 N20 115.5(4) . . ?
O33 Ni2 N20 89.4(4) . . ?
O42 Ni2 N20 154.6(4) . . ?
N21 Ni2 N15 110.7(4) . . ?
N17 Ni2 N15 77.1(4) . . ?
O33 Ni2 N15 154.3(4) . . ?
O42 Ni2 N15 94.4(4) . . ?
N20 Ni2 N15 96.6(4) . . ?
C3 C2 C1 121.6(15) . . ?
C3 C2 C11 118.4(14) . . ?
C1 C2 C11 119.9(14) . . ?
C20 O2 Ni4 109.6(8) . . ?
C7 N2 N3 120.9(12) . . ?
C7 N2 Ni4 117.7(10) . . ?
N3 N2 Ni4 120.0(8) . . ?
N6 Ni4 N2 164.6(5) . . ?
N6 Ni4 O2 94.5(4) . . ?
N2 Ni4 O2 77.3(4) . . ?
N6 Ni4 O9 77.2(4) . . ?
N2 Ni4 O9 89.7(4) . . ?
O2 Ni4 O9 90.1(3) . . ?
N6 Ni4 C27 77.4(4) . . ?
N2 Ni4 C27 115.1(4) . . ?
O2 Ni4 C27 89.2(4) . . ?
O9 Ni4 C27 154.4(4) . . ?
N6 Ni4 N1 110.5(4) . . ?
N2 Ni4 N1 78.1(4) . . ?
O2 Ni4 N1 155.0(4) . . ?
O9 Ni4 N1 94.4(4) . . ?
C27 Ni4 N1 97.0(4) . . ?
C3 C4 C5 119.7(14) . . ?
C3 C4 C8 120.6(14) . . ?
C5 C4 C8 119.6(14) . . ?
O8 N4 O7 125(3) . . ?
O8 N4 C17 117(3) . . ?
O7 N4 C17 117(3) . . ?
C47 N5 C51 117.7(12) . . ?
C47 N5 Ni1 131.5(10) . . ?
C51 N5 Ni1 110.9(9) . . ?
N1 C5 C4 121.2(13) . . ?
N1 C5 C7 113.8(12) . . ?
C4 C5 C7 125.0(13) . . ?
C11 O5 C12 118.2(13) . . ?
C39 N6 N7 118.2(11) . . ?
C39 N6 Ni4 121.2(9) . . ?
N7 N6 Ni4 119.5(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C40 N7 N6 107.9(11) . . ?
N2 C7 C5 118.5(13) . . ?
N2 C7 H7 120.7 . . ?
C5 C7 H7 120.7 . . ?
O16 N8 O15 123.6(15) . . ?
O16 N8 C02Z 119.5(15) . . ?
O15 N8 C02Z 116.9(15) . . ?
O3 C8 O4 125.2(18) . . ?
O3 C8 C4 114.1(17) . . ?
O4 C8 C4 120.7(18) . . ?
C52 N9 N10 122.6(12) . . ?
C52 N9 Ni1 118.3(10) . . ?
N10 N9 Ni1 119.1(9) . . ?
C40 O9 Ni4 111.1(9) . . ?
O3 C9 C10 109.6(17) . . ?
O3 C9 H9A 109.8 . . ?
C10 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C83 O00L C84 116.7(11) . . ?
C66 N10 N9 106.9(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O23 N11 O24 132(3) . . ?
O23 N11 C63 114(3) . . ?
O24 N11 C63 114(2) . . ?
O6 C11 O5 124.4(16) . . ?
O6 C11 C2 125.7(16) . . ?
O5 C11 C2 109.9(14) . . ?
C34 O12 C35 113.7(12) . . ?
C74 N12 C78 118.5(11) . . ?
C74 N12 Ni1 131.2(9) . . ?
C78 N12 Ni1 110.2(8) . . ?
C13 C12 O5 110.4(15) . . ?
C13 C12 H12A 109.6 . . ?
O5 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
O5 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C79 N13 N14 120.0(11) . . ?
C79 N13 Ni1 120.7(9) . . ?
N14 N13 Ni1 119.2(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 O14 C38 115.8(12) . . ?
N13 N14 C92 107.2(10) . . ?
C19 C14 C3 125.3(17) . . ?
C19 C14 C15 115.6(16) . . ?
C3 C14 C15 119.1(17) . . ?
C100 N15 C104 115.9(13) . . ?
C100 N15 Ni2 132.5(10) . . ?
C104 N15 Ni2 110.4(9) . . ?
C14 C15 C16 118.3(17) . . ?
C14 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C14 C15 H15B 107.7 . . ?
C16 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
O32 N16 O31 123.2(13) . . ?
O32 N16 C89 120.9(13) . . ?
O31 N16 C89 115.9(13) . . ?
C17 C16 C15 121(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N17 N18 C117 111.2(11) . . ?
C17 C18 C19 121(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 N4 117(2) . . ?
C18 C17 N4 123(2) . . ?
C66 O17 Ni1 112.0(9) . . ?
C105 N17 N18 123.9(12) . . ?
C105 N17 Ni2 117.2(10) . . ?
N18 N17 Ni2 117.5(9) . . ?
O39 N19 O38 132(3) . . ?
O39 N19 C114 116(3) . . ?
O38 N19 C114 112(2) . . ?
C54 O19 C55 115.5(16) . . ?
C14 C19 C18 124.3(19) . . ?
C14 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C129 N20 C125 116.6(11) . . ?
C129 N20 Ni2 111.6(8) . . ?
C125 N20 Ni2 131.5(9) . . ?
O2 C20 N3 126.5(13) . . ?
O2 C20 C21 119.5(13) . . ?
N3 C20 C21 114.0(13) . . ?
C26 C21 C22 120.3(14) . . ?
C26 C21 C20 122.2(14) . . ?
C22 C21 C20 117.5(13) . . ?
C130 N21 N22 121.5(11) . . ?
C130 N21 Ni2 118.6(9) . . ?
N22 N21 Ni2 118.5(8) . . ?
C24 C23 C22 116.3(16) . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
O48 N23 O49 125.6(15) . . ?
O48 N23 C139 119.3(14) . . ?
O49 N23 C139 115.1(13) . . ?
C21 C22 C23 121.6(14) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C57 O22 C58 119.9(17) . . ?
C142 N22 N21 107.9(11) . . ?
C149 N24 C154 117.9(12) . . ?
C149 N24 Ni3 111.8(9) . . ?
C154 N24 Ni3 130.3(9) . . ?
C25 C24 C23 120.7(18) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C92 O25 Ni1 108.9(8) . . ?
C150 N25 N26 121.9(12) . . ?
C150 N25 Ni3 119.0(10) . . ?
N26 N25 Ni3 119.0(9) . . ?
C24 C25 C26 123.9(18) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
O1 C26 C21 124.0(14) . . ?
O1 C26 C25 118.8(15) . . ?
C21 C26 C25 117.2(16) . . ?
N25 N26 C168 107.0(11) . . ?
C32 C27 C28 118.1(12) . . ?
C32 C27 Ni4 130.6(9) . . ?
C28 C27 Ni4 110.9(9) . . ?
O55 N27 O56 124(2) . . ?
O55 N27 C165 120(3) . . ?
O56 N27 C165 117(2) . . ?
C80 O27 C81 117.8(14) . . ?
C176 N28 C180 119.6(11) . . ?
C176 N28 Ni3 130.4(9) . . ?
C180 N28 Ni3 109.9(8) . . ?
C27 C28 C29 121.5(12) . . ?
C27 C28 C39 115.8(12) . . ?
C29 C28 C39 122.6(13) . . ?
C30 C29 C28 120.6(13) . . ?
C30 C29 C37 122.2(13) . . ?
C28 C29 C37 117.1(12) . . ?
N02L N29 N30 118.0(11) . . ?
N02L N29 Ni3 123.0(9) . . ?
N30 N29 Ni3 118.9(8) . . ?
N29 N02L C180 114.1(11) . . ?
C059 C02Z C06F 120.6(14) . . ?
C059 C02Z N8 120.3(15) . . ?
C06F C02Z N8 119.1(14) . . ?
C30 C31 C32 120.6(13) . . ?
C30 C31 C34 120.4(12) . . ?
C32 C31 C34 118.6(12) . . ?
O62 N31 O63 123.4(14) . . ?
O62 N31 C189 120.1(14) . . ?
O63 N31 C189 116.5(13) . . ?
C29 C30 C31 118.9(13) . . ?
C29 C30 C03V 116.5(12) . . ?
C31 C30 C03V 124.6(12) . . ?
C168 O30 Ni3 111.9(9) . . ?
C192 N30 N29 107.4(10) . . ?
C27 C32 C31 120.2(12) . . ?
C27 C32 C33 116.8(12) . . ?
C31 C32 C33 122.9(12) . . ?
C117 O33 Ni2 111.7(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O11 C34 O12 121.3(15) . . ?
O11 C34 C31 127.6(16) . . ?
O12 C34 C31 111.1(14) . . ?
C106 O35 C107 117.2(13) . . ?
C185 C35 O12 107.7(14) . . ?
C185 C35 H35A 110.2 . . ?
O12 C35 H35A 110.2 . . ?
C185 C35 H35B 110.2 . . ?
O12 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O13 C37 O14 124.9(13) . . ?
O13 C37 C29 123.5(13) . . ?
O14 C37 C29 111.6(12) . . ?
C205 O37 C203 116.1(15) . . ?
C06O C36 H36A 109.5 . . ?
C06O C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C06O C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C201 C38 O14 114.1(17) . . ?
C201 C38 H38A 108.7 . . ?
O14 C38 H38A 108.7 . . ?
C201 C38 H38B 108.7 . . ?
O14 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N6 C39 C28 114.4(12) . . ?
N6 C39 H39 122.8 . . ?
C28 C39 H39 122.8 . . ?
N25 Ni3 N29 171.4(4) . . ?
N25 Ni3 O30 76.9(4) . . ?
N29 Ni3 O30 96.5(4) . . ?
N25 Ni3 O57 97.3(4) . . ?
N29 Ni3 O57 78.0(4) . . ?
O30 Ni3 O57 97.1(3) . . ?
N25 Ni3 N24 78.4(5) . . ?
N29 Ni3 N24 108.2(4) . . ?
O30 Ni3 N24 155.3(4) . . ?
O57 Ni3 N24 86.9(3) . . ?
N25 Ni3 N28 107.9(4) . . ?
N29 Ni3 N28 77.2(4) . . ?
O30 Ni3 N28 90.2(3) . . ?
O57 Ni3 N28 154.7(4) . . ?
N24 Ni3 N28 96.4(4) . . ?
C2 C3 C4 116.3(14) . . ?
C2 C3 C14 121.9(15) . . ?
C4 C3 C14 121.3(16) . . ?
C8 O3 C9 117.8(16) . . ?
C20 N3 N2 106.5(11) . . ?
C03V C03R C059 118.4(14) . . ?
C03V C03R H03R 120.8 . . ?
C059 C03R H03R 120.8 . . ?
C03R C03V C05K 119.0(13) . . ?
C03R C03V C30 116.9(13) . . ?
C05K C03V C30 124.1(13) . . ?
O9 C40 N7 123.4(13) . . ?
O9 C40 C41 123.4(13) . . ?
N7 C40 C41 113.1(13) . . ?
C43 C42 O10 122.1(15) . . ?
C43 C42 C41 118.0(16) . . ?
O10 C42 C41 119.7(14) . . ?
C142 O42 Ni2 110.1(9) . . ?
C42 C41 C46 118.3(14) . . ?
C42 C41 C40 125.1(14) . . ?
C46 C41 C40 116.3(13) . . ?
C44 C43 C42 123.4(17) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C46 C45 C44 120.5(16) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C43 C44 C45 119.6(16) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C131 O44 C132 115.7(12) . . ?
C45 C46 C41 120.1(15) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C133 O46 C134 116.6(13) . . ?
N5 C47 C48 124.0(14) . . ?
N5 C47 C53 116.5(12) . . ?
C48 C47 C53 119.4(13) . . ?
C49 C48 C47 117.4(14) . . ?
C49 C48 C54 118.3(14) . . ?
C47 C48 C54 123.6(14) . . ?
C48 C49 C50 120.4(14) . . ?
C48 C49 C60 118.0(15) . . ?
C50 C49 C60 121.5(15) . . ?
C51 C50 C49 116.9(15) . . ?
C51 C50 C57 120.6(15) . . ?
C49 C50 C57 122.5(14) . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C159 O53 C160 114.6(16) . . ?
N9 C52 C51 116.8(13) . . ?
N9 C52 H52 121.6 . . ?
C51 C52 H52 121.6 . . ?
N5 C51 C50 123.1(14) . . ?
N5 C51 C52 115.1(13) . . ?
C50 C51 C52 121.7(14) . . ?
C156 O51 C157 122.5(17) . . ?
O20 C54 O19 124.1(17) . . ?
O20 C54 C48 124.4(16) . . ?
O19 C54 C48 111.1(15) . . ?
C55 C56 H56A 120.0 . . ?
C55 C56 H56B 120.0 . . ?
H56A C56 H56B 120.0 . . ?
C56 C55 O19 115(3) . . ?
C56 C55 H55 122.4 . . ?
O19 C55 H55 122.4 . . ?
O22 C58 C59 108.1(15) . . ?
O22 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
O22 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
O21 C57 O22 128(2) . . ?
O21 C57 C50 122(2) . . ?
O22 C57 C50 110.5(17) . . ?
C192 O57 Ni3 108.4(8) . . ?
C02Z C059 C03R 121.5(14) . . ?
C02Z C059 H059 119.2 . . ?
C03R C059 H059 119.2 . . ?
C184 O59 C06O 116.1(11) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C06F C05K C03V 122.3(14) . . ?
C06F C05K H05K 118.9 . . ?
C03V C05K H05K 118.9 . . ?
C60 C61 C62 114.8(19) . . ?
C60 C61 H61 122.6 . . ?
C62 C61 H61 122.6 . . ?
C181 O61 C182 120.1(14) . . ?
C61 C60 C65 125.4(18) . . ?
C61 C60 C49 116.5(17) . . ?
C65 C60 C49 117.9(17) . . ?
C63 C64 C65 118(2) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.9 . . ?
C62 C63 C64 124(2) . . ?
C62 C63 N11 122(3) . . ?
C64 C63 N11 114(2) . . ?
C63 C62 C61 123(2) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C60 C65 C64 114.7(19) . . ?
C60 C65 H65 122.7 . . ?
C64 C65 H65 122.6 . . ?
O17 C66 N10 125.5(13) . . ?
O17 C66 C67 121.6(13) . . ?
N10 C66 C67 112.8(13) . . ?
C68 C67 C72 120.2(15) . . ?
C68 C67 C66 123.9(15) . . ?
C72 C67 C66 115.9(13) . . ?
O18 C68 C67 123.0(15) . . ?
O18 C68 C69 117.4(15) . . ?
C67 C68 C69 119.6(17) . . ?
C70 C69 C68 119.0(16) . . ?
C70 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
C05K C06F C02Z 118.1(14) . . ?
C05K C06F H06F 121.0 . . ?
C02Z C06F H06F 121.0 . . ?
C36 C06O O59 107.8(11) . . ?
C36 C06O H06A 110.1 . . ?
O59 C06O H06A 110.1 . . ?
C36 C06O H06B 110.2 . . ?
O59 C06O H06B 110.2 . . ?
H06A C06O H06B 108.5 . . ?
C71 C70 C69 121.5(17) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 119.7(16) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C72 C71 120.0(15) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C76 C75 C74 122.2(13) . . ?
C76 C75 C80 117.3(12) . . ?
C74 C75 C80 120.3(12) . . ?
N12 C74 C75 121.2(13) . . ?
N12 C74 C73 116.1(12) . . ?
C75 C74 C73 122.7(12) . . ?
C75 C76 C77 116.6(12) . . ?
C75 C76 C86 121.3(12) . . ?
C77 C76 C86 122.1(12) . . ?
N12 C78 C77 123.1(12) . . ?
N12 C78 C79 116.2(12) . . ?
C77 C78 C79 120.5(13) . . ?
C78 C77 C76 118.2(12) . . ?
C78 C77 C83 120.3(12) . . ?
C76 C77 C83 121.4(12) . . ?
N13 C79 C78 115.3(12) . . ?
N13 C79 H79 122.3 . . ?
C78 C79 H79 122.3 . . ?
O27 C81 C82 110.8(17) . . ?
O27 C81 H81A 109.5 . . ?
C82 C81 H81A 109.5 . . ?
O27 C81 H81B 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
O28 C80 O27 128.2(17) . . ?
O28 C80 C75 125.0(17) . . ?
O27 C80 C75 106.8(14) . . ?
O29 C83 O00L 125.7(14) . . ?
O29 C83 C77 123.1(13) . . ?
O00L C83 C77 111.3(12) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C84 O00L 108.6(11) . . ?
C85 C84 H84A 110.0 . . ?
O00L C84 H84A 110.0 . . ?
C85 C84 H84B 110.0 . . ?
O00L C84 H84B 110.0 . . ?
H84A C84 H84B 108.4 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C87 C88 119.1(12) . . ?
C86 C87 H87 120.5 . . ?
C88 C87 H87 120.4 . . ?
C91 C86 C87 119.0(12) . . ?
C91 C86 C76 121.3(12) . . ?
C87 C86 C76 119.7(11) . . ?
C88 C89 C90 125.5(13) . . ?
C88 C89 N16 120.5(13) . . ?
C90 C89 N16 114.0(12) . . ?
C89 C88 C87 118.3(13) . . ?
C89 C88 H88 120.9 . . ?
C87 C88 H88 120.9 . . ?
C91 C90 C89 114.2(12) . . ?
C91 C90 H90 122.9 . . ?
C89 C90 H90 122.9 . . ?
C90 C91 C86 123.9(13) . . ?
C90 C91 H91 118.0 . . ?
C86 C91 H91 118.0 . . ?
O25 C92 N14 127.2(12) . . ?
O25 C92 C93 119.9(12) . . ?
N14 C92 C93 112.8(12) . . ?
C94 C93 C98 119.3(12) . . ?
C94 C93 C92 122.1(12) . . ?
C98 C93 C92 118.6(12) . . ?
O26 C94 C95 117.3(13) . . ?
O26 C94 C93 122.8(12) . . ?
C95 C94 C93 119.7(13) . . ?
C94 C95 C96 118.5(14) . . ?
C94 C95 H95 120.8 . . ?
C96 C95 H95 120.8 . . ?
C95 C96 C97 120.3(14) . . ?
C95 C96 H96 119.8 . . ?
C97 C96 H96 119.8 . . ?
C98 C97 C96 120.5(15) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C97 C98 C93 121.3(15) . . ?
C97 C98 H98 119.4 . . ?
C93 C98 H98 119.4 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N15 C100 C101 124.1(14) . . ?
N15 C100 C99 114.6(13) . . ?
C101 C100 C99 121.2(14) . . ?
C202 C101 C100 120.2(15) . . ?
C202 C101 C106 120.4(15) . . ?
C100 C101 C106 119.5(14) . . ?
C202 C102 C104 116.6(14) . . ?
C202 C102 C205 122.6(15) . . ?
C104 C102 C205 120.8(14) . . ?
N15 C104 C102 124.6(13) . . ?
N15 C104 C105 112.3(13) . . ?
C102 C104 C105 123.1(14) . . ?
C132 C103 H10D 120.0 . . ?
C132 C103 H10E 120.0 . . ?
H10D C103 H10E 120.0 . . ?
N17 C105 C104 119.5(13) . . ?
N17 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
O34 C106 O35 125.0(16) . . ?
O34 C106 C101 124.9(16) . . ?
O35 C106 C101 109.9(15) . . ?
C108 C107 O35 111.5(15) . . ?
C108 C107 H10F 109.3 . . ?
O35 C107 H10F 109.3 . . ?
C108 C107 H10G 109.3 . . ?
O35 C107 H10G 109.3 . . ?
H10F C107 H10G 108.0 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C116 C111 C112 116.9(16) . . ?
C116 C111 C202 121.9(16) . . ?
C112 C111 C202 120.9(16) . . ?
C111 C112 C113 120.3(17) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 121(2) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 120(2) . . ?
C113 C114 N19 120(2) . . ?
C115 C114 N19 120(2) . . ?
C114 C115 C116 123(2) . . ?
C114 C115 H115 118.6 . . ?
C116 C115 H115 118.6 . . ?
C111 C116 C115 119.1(18) . . ?
C111 C116 H116 120.4 . . ?
C115 C116 H116 120.5 . . ?
O33 C117 N18 121.7(13) . . ?
O33 C117 C118 121.4(13) . . ?
N18 C117 C118 116.9(13) . . ?
C123 C118 C119 118.6(15) . . ?
C123 C118 C117 122.3(14) . . ?
C119 C118 C117 119.1(14) . . ?
C118 C119 C120 122.8(15) . . ?
C118 C119 H119 118.6 . . ?
C120 C119 H119 118.6 . . ?
C121 C120 C119 118.0(16) . . ?
C121 C120 H120 121.0 . . ?
C119 C120 H120 121.0 . . ?
C122 C121 C120 119.4(17) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C121 C122 C123 122.2(17) . . ?
C121 C122 H122 118.9 . . ?
C123 C122 H122 118.9 . . ?
O40 C123 C118 125.5(15) . . ?
O40 C123 C122 115.6(15) . . ?
C118 C123 C122 118.8(16) . . ?
C125 C124 H12C 109.5 . . ?
C125 C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
C125 C124 H12E 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N20 C125 C126 120.3(12) . . ?
N20 C125 C124 116.0(12) . . ?
C126 C125 C124 123.6(12) . . ?
C127 C126 C125 119.8(13) . . ?
C127 C126 C133 121.6(12) . . ?
C125 C126 C133 117.8(12) . . ?
C128 C127 C126 118.7(13) . . ?
C128 C127 C136 120.5(12) . . ?
C126 C127 C136 120.8(12) . . ?
C127 C128 C129 119.9(13) . . ?
C127 C128 C131 118.8(12) . . ?
C129 C128 C131 121.1(13) . . ?
N20 C129 C128 124.4(13) . . ?
N20 C129 C130 114.7(12) . . ?
C128 C129 C130 120.6(13) . . ?
N21 C130 C129 117.5(12) . . ?
N21 C130 H130 121.2 . . ?
C129 C130 H130 121.2 . . ?
O45 C131 O44 123.8(14) . . ?
O45 C131 C128 125.3(14) . . ?
O44 C131 C128 110.8(12) . . ?
C103 C132 O44 113.8(18) . . ?
C103 C132 H132 123.1 . . ?
O44 C132 H132 123.1 . . ?
O47 C133 O46 123.3(16) . . ?
O47 C133 C126 125.4(17) . . ?
O46 C133 C126 111.3(15) . . ?
C135 C134 O46 111.2(15) . . ?
C135 C134 H13D 109.4 . . ?
O46 C134 H13D 109.4 . . ?
C135 C134 H13E 109.4 . . ?
O46 C134 H13E 109.4 . . ?
H13D C134 H13E 108.0 . . ?
C134 C135 H13F 109.5 . . ?
C134 C135 H13G 109.5 . . ?
H13F C135 H13G 109.5 . . ?
C134 C135 H13H 109.5 . . ?
H13F C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C137 C136 C141 119.8(13) . . ?
C137 C136 C127 117.6(12) . . ?
C141 C136 C127 122.2(12) . . ?
C136 C137 C138 118.5(13) . . ?
C136 C137 H137 120.7 . . ?
C138 C137 H137 120.7 . . ?
C139 C138 C137 121.5(14) . . ?
C139 C138 H138 119.2 . . ?
C137 C138 H138 119.2 . . ?
C138 C139 C140 122.5(14) . . ?
C138 C139 N23 120.6(14) . . ?
C140 C139 N23 116.9(13) . . ?
C139 C140 C141 117.6(14) . . ?
C139 C140 H140 121.2 . . ?
C141 C140 H140 121.2 . . ?
C140 C141 C136 120.0(13) . . ?
C140 C141 H141 120.0 . . ?
C136 C141 H141 120.0 . . ?
O42 C142 N22 125.4(13) . . ?
O42 C142 C143 122.1(13) . . ?
N22 C142 C143 112.1(13) . . ?
C144 C143 C148 116.6(14) . . ?
C144 C143 C142 117.9(13) . . ?
C148 C143 C142 125.4(14) . . ?
C143 C144 C145 122.1(15) . . ?
C143 C144 H144 118.9 . . ?
C145 C144 H144 118.9 . . ?
C144 C145 C146 118.1(15) . . ?
C144 C145 H145 121.0 . . ?
C146 C145 H145 120.9 . . ?
C147 C146 C145 120.5(17) . . ?
C147 C146 H146 119.7 . . ?
C145 C146 H146 119.8 . . ?
C146 C147 C148 123.9(17) . . ?
C146 C147 H147 118.0 . . ?
C148 C147 H147 118.1 . . ?
C147 C148 O43 122.0(15) . . ?
C147 C148 C143 118.5(16) . . ?
O43 C148 C143 119.5(14) . . ?
N24 C149 C151 124.9(14) . . ?
N24 C149 C150 114.6(13) . . ?
C151 C149 C150 120.6(14) . . ?
N25 C150 C149 116.0(13) . . ?
N25 C150 H150 122.0 . . ?
C149 C150 H150 122.0 . . ?
C149 C151 C152 115.2(15) . . ?
C149 C151 C156 122.3(16) . . ?
C152 C151 C156 122.5(15) . . ?
C153 C152 C151 122.2(15) . . ?
C153 C152 C162 116.3(15) . . ?
C151 C152 C162 121.5(15) . . ?
C152 C153 C154 117.7(14) . . ?
C152 C153 C159 120.0(14) . . ?
C154 C153 C159 121.5(15) . . ?
N24 C154 C153 121.9(14) . . ?
N24 C154 C155 118.2(12) . . ?
C153 C154 C155 119.8(14) . . ?
C154 C155 H15C 109.5 . . ?
C154 C155 H15D 109.5 . . ?
H15C C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15C C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
O52 C156 O51 125(2) . . ?
O52 C156 C151 122(2) . . ?
O51 C156 C151 112.7(17) . . ?
O51 C157 C158 108.8(15) . . ?
O51 C157 H15F 109.9 . . ?
C158 C157 H15F 109.9 . . ?
O51 C157 H15G 109.9 . . ?
C158 C157 H15G 109.9 . . ?
H15F C157 H15G 108.3 . . ?
C157 C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C158 H15J 109.5 . . ?
H15H C158 H15J 109.5 . . ?
H15I C158 H15J 109.5 . . ?
O54 C159 O53 124.2(17) . . ?
O54 C159 C153 126.1(17) . . ?
O53 C159 C153 109.7(15) . . ?
C161 C160 O53 121(3) . . ?
C161 C160 H160 119.7 . . ?
O53 C160 H160 119.7 . . ?
C160 C161 H161 180.0 . . ?
C167 C162 C163 122.8(18) . . ?
C167 C162 C152 119.0(17) . . ?
C163 C162 C152 118.0(17) . . ?
C162 C163 C164 115.1(18) . . ?
C162 C163 H163 122.4 . . ?
C164 C163 H163 122.4 . . ?
C165 C164 C163 122(2) . . ?
C165 C164 H164 119.2 . . ?
C163 C164 H164 119.2 . . ?
C166 C165 C164 123(2) . . ?
C166 C165 N27 120(3) . . ?
C164 C165 N27 117(2) . . ?
C165 C166 C167 120(2) . . ?
C165 C166 H166 119.9 . . ?
C167 C166 H166 119.9 . . ?
C162 C167 C166 117.5(19) . . ?
C162 C167 H167 121.3 . . ?
C166 C167 H167 121.3 . . ?
O30 C168 N26 125.1(13) . . ?
O30 C168 C169 123.1(13) . . ?
N26 C168 C169 111.7(13) . . ?
C174 C169 C170 120.2(14) . . ?
C174 C169 C168 125.6(14) . . ?
C170 C169 C168 114.1(12) . . ?
C171 C170 C169 120.0(14) . . ?
C171 C170 H170 120.0 . . ?
C169 C170 H170 120.0 . . ?
C172 C171 C170 118.1(15) . . ?
C172 C171 H171 120.9 . . ?
C170 C171 H171 121.0 . . ?
C173 C172 C171 122.9(16) . . ?
C173 C172 H172 118.6 . . ?
C171 C172 H172 118.6 . . ?
C172 C173 C174 120.7(16) . . ?
C172 C173 H173 119.7 . . ?
C174 C173 H173 119.6 . . ?
O50 C174 C173 121.0(15) . . ?
O50 C174 C169 120.9(14) . . ?
C173 C174 C169 118.1(15) . . ?
C176 C175 H17A 109.5 . . ?
C176 C175 H17B 109.5 . . ?
H17A C175 H17B 109.5 . . ?
C176 C175 H17C 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
N28 C176 C177 119.8(12) . . ?
N28 C176 C175 116.8(12) . . ?
C177 C176 C175 123.3(12) . . ?
C178 C177 C176 122.8(13) . . ?
C178 C177 C181 117.3(12) . . ?
C176 C177 C181 119.7(13) . . ?
C177 C178 C179 116.6(12) . . ?
C177 C178 C186 121.5(13) . . ?
C179 C178 C186 121.7(12) . . ?
C180 C179 C178 118.9(12) . . ?
C180 C179 C184 120.3(12) . . ?
C178 C179 C184 120.8(12) . . ?
N28 C180 C179 121.8(12) . . ?
N28 C180 N02L 115.8(11) . . ?
C179 C180 N02L 122.3(12) . . ?
O60 C181 O61 127.7(18) . . ?
O60 C181 C177 124.6(18) . . ?
O61 C181 C177 107.7(15) . . ?
C183 C182 O61 112.8(17) . . ?
C183 C182 H18A 109.0 . . ?
O61 C182 H18A 109.0 . . ?
C183 C182 H18B 109.0 . . ?
O61 C182 H18B 109.0 . . ?
H18A C182 H18B 107.8 . . ?
C182 C183 H18C 109.5 . . ?
C182 C183 H18D 109.5 . . ?
H18C C183 H18D 109.5 . . ?
C182 C183 H18E 109.5 . . ?
H18C C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
O58 C184 O59 126.8(14) . . ?
O58 C184 C179 120.6(13) . . ?
O59 C184 C179 112.5(13) . . ?
C35 C185 H18F 109.5 . . ?
C35 C185 H18G 109.5 . . ?
H18F C185 H18G 109.5 . . ?
C35 C185 H18H 109.5 . . ?
H18F C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C191 C186 C187 117.8(12) . . ?
C191 C186 C178 120.0(12) . . ?
C187 C186 C178 122.3(12) . . ?
C186 C187 C188 119.7(12) . . ?
C186 C187 H187 120.2 . . ?
C188 C187 H187 120.2 . . ?
C189 C188 C187 118.2(12) . . ?
C189 C188 H188 120.9 . . ?
C187 C188 H188 120.9 . . ?
C190 C189 C188 123.5(13) . . ?
C190 C189 N31 119.5(13) . . ?
C188 C189 N31 117.0(13) . . ?
C189 C190 C191 117.2(12) . . ?
C189 C190 H190 121.4 . . ?
C191 C190 H190 121.4 . . ?
C186 C191 C190 123.5(13) . . ?
C186 C191 H191 118.2 . . ?
C190 C191 H191 118.2 . . ?
O57 C192 N30 127.3(12) . . ?
O57 C192 C193 119.3(12) . . ?
N30 C192 C193 113.3(12) . . ?
C198 C193 C194 119.0(13) . . ?
C198 C193 C192 119.2(13) . . ?
C194 C193 C192 121.8(12) . . ?
O41 C194 C195 118.2(13) . . ?
O41 C194 C193 123.7(12) . . ?
C195 C194 C193 118.1(14) . . ?
C194 C195 C196 120.5(15) . . ?
C194 C195 H195 119.8 . . ?
C196 C195 H195 119.8 . . ?
C195 C196 C197 121.8(15) . . ?
C195 C196 H196 119.1 . . ?
C197 C196 H196 119.1 . . ?
C198 C197 C196 117.3(15) . . ?
C198 C197 H197 121.3 . . ?
C196 C197 H197 121.3 . . ?
C197 C198 C193 123.2(15) . . ?
C197 C198 H198 118.4 . . ?
C193 C198 H198 118.4 . . ?
C38 C201 H20A 120.0 . . ?
C38 C201 H20B 120.0 . . ?
H20A C201 H20B 120.0 . . ?
C101 C202 C102 118.6(15) . . ?
C101 C202 C111 122.5(15) . . ?
C102 C202 C111 118.9(15) . . ?
O37 C203 C204 106.4(18) . . ?
O37 C203 H20C 110.4 . . ?
C204 C203 H20C 110.5 . . ?
O37 C203 H20D 110.4 . . ?
C204 C203 H20D 110.5 . . ?
H20C C203 H20D 108.6 . . ?
C203 C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C203 C204 H20G 109.5 . . ?
H20E C204 H20G 109.5 . . ?
H20F C204 H20G 109.5 . . ?
O66 C205 O37 125.5(18) . . ?
O66 C205 C102 122.3(18) . . ?
O37 C205 C102 112.1(16) . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.116



